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Calculated Frequencies for C3H4O2 (2-Propenoic acid) 1A' Cs

B3LYP/STO-3G 1A' CS

19 05 15 13 41
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) INChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N
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' 3692 3295 12.551 1.0662      
2 A' 3546 3165 1.057 1.119      
3 A' 3456 3084 3.249 1.0993      
4 A' 3391 3026 21.786 1.0635      
5 A' 1845 1647 55.744 6.8126      
6 A' 1789 1597 12.686 4.6097      
7 A' 1539 1373 10.685 1.2851      
8 A' 1464 1306 15.182 1.5554      
9 A' 1382 1234 2.193 1.3095      
10 A' 1272 1135 95.770 2.7208      
11 A' 1063 949 42.099 1.5892      
12 A' 828 739 4.518 3.6928      
13 A' 536 479 13.749 3.3821      
14 A' 488 436 14.365 5.9265      
15 A' 252 225 0.686 3.5782      
16 A" 1099 981 9.254 1.0742      
17 A" 1016 907 16.575 1.3641      
18 A" 771 688 12.861 2.9899      
19 A" 616 549 66.835 1.1635      
20 A" 453 404 2.853 1.7262      
21 A" 94 84 0.099 2.5805      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 15297 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 13651 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.

List of Irreducible Representations for Cs

Rep deg. n vib IR R
A' 1 15 active active
A" 1 6 active active