Band
Title
3587.0 cm-1: 2ν13 of (CO3)2- in Calcite
Type
absorption
Assignments summary
Assignment Symmetry Mode Specie(s) Molecule/Atom Bond Multiplicity Degeneracy Contribution Resonance
13 combination vibration (CO3)2- (CO3)2-
(CO3)2-
unknown
Characteristics summary
Peak position
(cm-1)
Center position
(cm-1)
Width
(cm-1)
Shape Asymmetry factor Peak intensity
(cm-1)
Peak intensity relative Peak strength Integrated intensity
(cm-2)
Integrated intensity relative Integrated strength Temperature
(K)
Pressure
(bar)
3587 ± 1 - 32 ± 2 asymmetric 5.5e-04 w 295.0 1
Label
13
Category
combination vibration

Evaluation

Level
fully assigned
Evaluation
undefined
Comments
attribution SSHADE
# Multiplicity type Degeneracy Other band
1 unknown

Vibration modes

Label (type)
1 (stretching sym.)       Bond: (CO3)2-
ν3 (stretching asym.)       Bond: (CO3)2-
Comments
C-O symmetric stretch

Temperature

Temperature
295.0 ± 5.0 K

Pressure

Pressure
1 bar
Method #1
various
Overlap
slightly blended
Peak
3587 ± 1 cm-1 (fit peak)
Evaluation
validated
Quality
B
Comments
with broad and weak shoulder around 3660 cm-1
FWHM
32 ± 2 cm-1 (hwhm)
Shape
asymmetric
Evaluation
validated
Quality
D
Method
baseline corrected peak intensity
Relative intensity
5.5e-04 ± 1.5e-04
Strength
weak (w)
Evaluation
undefined
Quality
E