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Calculated Frequencies for CHOCHCHCH3 (2-Butenal) 1A' Cs

B97D3/cc-pVTZ 1A' CS

19 05 15 13 41
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 INChIKey=MLUCVPSAIODCQM-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' 3110 3067 10.671 1.0905      
2 A' 3074 3031 31.154 1.0962      
3 A' 3055 3013 0.456 1.0907      
4 A' 2968 2926 14.433 1.0377      
5 A' 2775 2736 132.139 1.0811      
6 A' 1712 1689 274.338 9.4255      
7 A' 1656 1633 60.485 5.1316      
8 A' 1454 1434 20.674 1.0747      
9 A' 1388 1368 3.380 1.2205      
10 A' 1379 1360 4.418 1.2336      
11 A' 1303 1285 3.599 1.3603      
12 A' 1254 1237 0.061 1.3912      
13 A' 1143 1127 58.943 2.1364      
14 A' 1074 1059 18.870 3.5773      
15 A' 925 912 30.331 1.5016      
16 A' 535 527 7.323 4.1552      
17 A' 454 447 2.213 3.4445      
18 A' 206 203 5.726 3.4949      
19 A" 3012 2970 12.738 1.0973      
20 A" 1447 1427 7.623 1.0445      
21 A" 1043 1028 1.066 1.6047      
22 A" 1004 989 7.412 1.4299      
23 A" 980 967 27.174 1.2968      
24 A" 778 767 0.012 1.269      
25 A" 292 288 6.586 2.1668      
26 A" 191 188 0.426 1.3187      
27 A" 121 120 1.179 2.7247      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 19167 cm-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 18899 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 18 active active
A" 1 9 active active