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Compare vibrational frequencies in CCCBDB for CH3SCH2CH3 (Ethane, (methylthio)-)

MP2/CEP-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3176 3069   78 A'   2991  
2 A' 3135 3029   72 A'   2957  
3 A' 3056 2953   33 A'   2920  
4 A' 3044 2942   71 A'   2871  
5 A' 3037 2935   105 A'   2830  
6 A' 1523 1472   11 A'   1461  
7 A' 1503 1452   17 A'   1435  
8 A' 1495 1445   18 A'   1427  
9 A' 1457 1408   31 A'   1377  
10 A' 1400 1353   32 A'   1321  
11 A' 1345 1300   38 A'   1262  
12 A' 1102 1065   5 A'   1060  
13 A' 1011 977    A'      
14 A' 981 948   -20 A'   968  
15 A' 684 661   -66 A'   727  
16 A' 640 618   -36 A'   654  
17 A' 330 319   -34 A'   353  
18 A' 182 176   -51 A'   227  
19 A" 3165 3058   67 A"   2991  
20 A" 3152 3046   89 A"   2957  
21 A" 3128 3022   102 A"   2920  
22 A" 1509 1458   9 A"   1449  
23 A" 1475 1425   -10 A"   1435  
24 A" 1283 1239   0 A"   1239  
25 A" 1070 1034    A"      
26 A" 984 951   -3 A"   954  
27 A" 811 784   27 A"   757  
28 A" 241 233    A"      
29 A" 105 102    A"      
30 A" 57 55    A"      
The calculated vibrational frequencies were scaled by 0.9663

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.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.