|
50 ± 1
|
50 ± 1
|
6 ± 1
|
47 ± 5
|
5.5e-04
|
w
|
|
|
|
|
double site
|
double site
triple
|
|
|
|
85.5 ± 1
|
85.5 ± 1
|
12.5 ± 1
|
23 ± 3
|
2.6e-04
|
w
|
|
|
|
|
|
|
|
2039.9 ± 0.1
|
2039.9 ± 0.1
|
1.3 ± 0.15
|
|
|
|
|
|
|
|
|
|
|
2064.5 ± 0.3
|
2064.5 ± 0.3
|
1.4 ± 0.2
|
|
|
|
|
|
|
|
|
|
|
2088.5 ± 0.5
|
2088.5 ± 0.5
|
1.6 ± 0.5
|
300 ± 20
|
0.0035
|
m
|
|
|
|
|
|
|
|
2092.5 ± 0.7
|
2092.5 ± 0.7
|
1.4 ± 0.4
|
1250 ± 50
|
0.015
|
s
|
|
|
|
|
|
|
|
2112 ± 0.2
|
2112 ± 0.2
|
1.2 ± 0.3
|
55 ± 5
|
6.4e-04
|
w
|
|
|
|
|
|
|
|
2139 ± 0.7
|
2139 ± 0.7
|
2.5 ± 1
|
90000 ± 5000
|
1
|
vvs
|
|
|
|
|
|
|
|
2209 ± 1
|
2209 ± 1
|
42.5 ± 2
|
410 ± 10
|
0.00478
|
m
|
|
stretching
translation
libration
|
|
|
|
|
|
|
4054.9 ± 0.2
|
4054.9 ± 0.2
|
4.7 ± 0.2
|
0.016 ± 0.002
|
1.85e-07
|
vvw
|
|
|
|
|
|
|
|
4150.8 ± 0.5
|
4150.8 ± 0.5
|
2.5 ± 0.1
|
1.42 ± 0.02
|
1.65e-05
|
w
|
|
|
|
|
|
|
|
4158.1 ± 0.2
|
4158.1 ± 0.2
|
2.3 ± 0.2
|
5.7 ± 0.5
|
6.8e-05
|
w
|
|
|
|
|
|
|
|
4198.3 ± 0.2
|
4198.3 ± 0.2
|
2.6 ± 0.1
|
0.27 ± 0.02
|
3.2e-06
|
vw
|
|
|
|
|
|
|
|
4252 ± 1.1
|
4252 ± 1.1
|
2.7 ± 0.7
|
740 ± 70
|
0.0086
|
s
|
|
|
|
|
|
|
|
4278.7 ± 0.5
|
4278.7 ± 0.5
|
5.4 ± 0.3
|
2.6 ± 0.2
|
3.0e-05
|
w
|
|
|
|
|
|
|
|
4317 ± 3
|
4317 ± 3
|
44 ± 1.5
|
3.1 ± 0.1
|
3.6e-05
|
w
|
|
stretching
translation
libration
|
|
|
|
|
|
|
6188.4 ± 0.5
|
6188.4 ± 0.5
|
3.7 ± 0.3
|
0.0055 ± 0.0015
|
6.5e-08
|
vvw
|
|
|
|
|
|
|
|
6199 ± 0.6
|
6199 ± 0.6
|
3.6 ± 0.2
|
0.026 ± 0.001
|
3.034e-07
|
vvw
|
|
|
|
|
|
|
|
6258 ± 0.5
|
6258 ± 0.5
|
3.7 ± 0.2
|
0.001 ± 1.0e-04
|
1.167e-08
|
vvw
|
|
|
|
|
|
|
|
6337 ± 0.8
|
6337 ± 0.8
|
3.85 ± 0.2
|
2.65 ± 0.15
|
3.1e-05
|
vw
|
|
|
|
|
|
|
|
6390 ± 1
|
6390 ± 1
|
43 ± 2
|
0.029 ± 0.005
|
3.384e-07
|
vvw
|
|
stretching
translation
libration
|
|
|
|
|
|
|
48400 ± 25
|
48400 ± 25
|
563 ± 10
|
|
1
|
|
|
intervalence charge transfer
|
|
|
|
|
|
|
50150 ± 25
|
50150 ± 25
|
504 ± 10
|
|
0.5
|
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
51870 ± 30
|
51870 ± 30
|
512 ± 10
|
|
0.33
|
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
53500 ± 30
|
53500 ± 30
|
458 ± 10
|
|
0.16
|
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
55190 ± 35
|
55190 ± 35
|
427 ± 10
|
|
0.08
|
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
56630 ± 35
|
56630 ± 35
|
400 ± 20
|
|
0.02
|
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
63690 ± 40
|
63690 ± 40
|
480 ± 5
|
|
0.308
|
vs
|
|
intervalence charge transfer
|
|
|
|
|
|
|
63850 ± 160
|
63850 ± 160
|
915 ± 5
|
|
0.898
|
vvs
|
|
intervalence charge transfer
|
|
|
|
|
|
|
65230 ± 45
|
65230 ± 45
|
570 ± 5
|
|
0.741
|
vs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
65360 ± 170
|
65360 ± 170
|
920 ± 5
|
|
0.945
|
vvs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
66800 ± 45
|
66800 ± 45
|
410 ± 5
|
|
0.355
|
vs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
66930 ± 180
|
66930 ± 180
|
1010 ± 5
|
|
1
|
vvs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
68490 ± 190
|
68490 ± 190
|
1020 ± 5
|
|
0.945
|
vvs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
70030 ± 200
|
70030 ± 200
|
810 ± 5
|
|
0.779
|
vs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
71430 ± 205
|
71430 ± 205
|
825 ± 5
|
|
0.645
|
vs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
72670 ± 210
|
72670 ± 210
|
745 ± 5
|
|
0.437
|
vs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
73960 ± 220
|
73960 ± 220
|
800 ± 5
|
|
0.258
|
vs
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
75300 ± 225
|
75300 ± 225
|
720 ± 5
|
|
0.123
|
s
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
76330 ± 230
|
76330 ± 230
|
770 ± 5
|
|
0.069
|
s
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
77030 ± 20
|
77030 ± 20
|
|
|
3.0e-05
|
vw
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
77640 ± 240
|
77640 ± 240
|
765 ± 5
|
|
0.036
|
s
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
78555 ± 20
|
78555 ± 20
|
|
|
3.0e-05
|
vw
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
78740 ± 250
|
78740 ± 250
|
790 ± 5
|
|
0.025
|
s
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
79325 ± 20
|
79325 ± 20
|
|
|
3.0e-05
|
vw
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
79990 ± 200
|
79990 ± 200
|
|
|
0.015
|
m
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
80060 ± 200
|
80060 ± 200
|
|
|
3.0e-05
|
vw
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
80745 ± 20
|
80745 ± 20
|
|
|
3.0e-05
|
vw
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|
|
81420 ± 20
|
81420 ± 20
|
|
|
3.0e-05
|
vw
|
|
intervalence charge transfer
stretching
|
|
|
|
|
|