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Calculated Frequencies for HCOOH (Formic acid) 1A' Cs

MP2=FULL/aug-cc-pVQZ 1A' CS

19 05 15 13 41
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) INChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N Data for conformation 1
Mode
Number
Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensity
(km/mol)
reduced mass
(u)
description Raman Act
4/u)
Dep P Dep U
1 A' 3766 3602 82.374 1.0638 65.04 0.14 0.24
2 A' 3141 3004 31.279 1.0928 108.15 0.24 0.38
3 A' 1808 1729 334.355 8.2401 18.56 0.11 0.19
4 A' 1415 1354 1.457 1.125 5.43 0.48 0.65
5 A' 1308 1251 17.806 1.8665 2.32 0.18 0.30
6 A' 1137 1087 265.138 3.0566 2.89 0.15 0.26
7 A' 631 604 41.899 3.4481 3.18 0.31 0.47
8 A" 1067 1020 3.431 1.5669 0.92 0.75 0.86
9 internal rotation A" 684 654 135.638 1.2582 0.28 0.75 0.86
The internal rotation icon indicates there is calculated data on internal rotation or inversion corresponding to this vibrational mode. Click on the icon in the table to go to the pages on internal rotation. Other modes may correspond to internal rotation too, but we have only calculated the internal rotation potential energy surface for the indicated modes.
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 7479 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 7153 cm-1

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.

Vibrational frequencies for multiple conformations are available

conformation index description minimum
1 CS True
2 CS False

List of Irreducible Representations for Cs

Rep deg. n vib IR R
A' 1 7 active active
A" 1 2 active active