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Compare vibrational frequencies in CCCBDB for C4H8S (Thiophene, tetrahydro-)

B3LYP/6-31+G**

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 3124 3013   42 A   2971  
2 A 3085 2975   29 A   2946  
3 A 3065 2955   33 A   2922  
4 A 3043 2934   72 A   2862  
5 A 1515 1461   -3 A   1464  
6 A 1489 1436   -5 A   1441  
7 A 1364 1315   -6 A   1321  
8 A 1310 1263   -13 A   1276  
9 A 1241 1196   -17 A   1213  
10 A 1156 1115   -16 A   1131  
11 A 1049 1011   -12 A   1023  
12 A 1046 1008   120 A   888  
13 A 888 856   27 A   829  
14 A 836 806   -16 A   822  
15 A 679 655   -23 A   678  
16 A 475 458   -14 A   472  
17 A 288 277   -13 A   290  
18 B 3125 3013   51 B   2962  
19 B 3094 2983   31 B   2952  
20 B 3065 2955   15 B   2940  
21 B 3042 2933   1 B   2932  
22 B 1501 1447   -12 B   1459  
23 B 1492 1439   -12 B   1451  
24 B 1342 1294   -11 B   1305  
25 B 1289 1243   -20 B   1263  
26 B 1224 1180   -16 B   1196  
27 B 1076 1037   -88 B   1125  
28 B 973 938   -123 B   1061  
29 B 899 867   -170 B   1037  
30 B 897 865   -93 B   958  
31 B 673 649   -35 B   684  
32 B 520 501   -15 B   516  
33 B 119 115    B      
The calculated vibrational frequencies were scaled by 0.9642

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.