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Calculated Frequencies for CH3CClCHCH3 (2-Butene, 2-chloro-, (Z)-) 1A' Cs

B3LYP/CEP-31G* 1A' CS

19 05 15 13 41
InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3/b3-2- INChIKey=YTKRILODNOEEPX-IHWYPQMZSA-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' 3157 3049 28.071 1.096      
2 A' 3142 3034 4.293 1.092      
3 A' 3126 3019 20.857 1.1024      
4 A' 3045 2940 30.881 1.0347      
5 A' 3039 2935 35.841 1.0396      
6 A' 1742 1682 15.296 7.112      
7 A' 1493 1442 9.074 1.0457      
8 A' 1484 1433 1.939 1.0601      
9 A' 1417 1368 1.855 1.2659      
10 A' 1412 1363 1.819 1.2731      
11 A' 1313 1268 30.919 1.2533      
12 A' 1159 1119 31.786 2.4935      
13 A' 1095 1058 4.676 3.9966      
14 A' 1031 996 18.616 1.3272      
15 A' 902 871 32.600 1.6928      
16 A' 593 573 31.175 5.6333      
17 A' 511 494 0.241 3.3837      
18 A' 330 318 0.588 3.0226      
19 A' 229 221 1.284 4.0072      
20 A" 3107 3001 24.917 1.1017      
21 A" 3086 2980 36.950 1.1003      
22 A" 1489 1438 10.617 1.0436      
23 A" 1470 1419 10.961 1.042      
24 A" 1064 1027 1.049 1.3994      
25 A" 1054 1018 3.513 1.5333      
26 A" 838 809 25.090 1.1063      
27 A" 458 442 3.086 3.4602      
28 A" 246 237 3.159 1.684      
29 A" 189 182 2.311 1.2586      
30 A" 113 109 0.106 1.0326      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 21666 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 20923 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 19 active active
A" 1 11 active active