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Calculated Frequencies for CH3CSCH3 (Thioacetone) 1A1 C2v

CCD/cc-pVTZ 1A1 C2V

19 05 15 13 41
InChI=1S/C3H6S/c1-3(2)4/h1-2H3 INChIKey=JTNXQVCPQMQLHK-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 A1 3183 2972 3.149 1.1005      
2 A1 3055 2852 19.659 1.0391      
3 A1 1520 1419 0.010 1.1505      
4 A1 1421 1327 3.341 1.2303      
5 A1 1351 1262 102.859 3.4696      
6 A1 1046 976 0.967 1.6102      
7 A1 727 679 0.000 4.3687      
8 A1 373 348 0.454 2.4029      
9 A2 3109 2903 0.000 1.0986      
10 A2 1492 1393 0.000 1.0492      
11 A2 941 879 0.000 1.2138      
12 A2 93 87 0.000 1.0199      
13 B1 3115 2908 19.147 1.0983      
14 B1 1513 1413 17.805 1.0434      
15 B1 1095 1022 0.501 1.704      
16 B1 446 417 1.840 2.2413      
17 B1 167 156 0.382 1.0844      
18 B2 3181 2970 8.302 1.1      
19 B2 3049 2847 2.791 1.0389      
20 B2 1485 1387 5.543 1.044      
21 B2 1415 1321 16.042 1.3688      
22 B2 1242 1160 5.840 2.9119      
23 B2 952 889 1.473 1.4432      
24 B2 390 364 1.491 3.7187      
List of frequencies only

Unscaled Zero Point Vibrational Energy (zpe) 18180 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 16975 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 C2v

Rep deg. n vib IR R
A1 1 8 active active
A2 1 4 active
B1 1 5 active active
B2 1 7 active active