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

B3PW91/aug-cc-pVDZ

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 3131 3021   50 A   2971  
2 A 3098 2988   42 A   2946  
3 A 3066 2957   35 A   2922  
4 A 3050 2942   80 A   2862  
5 A 1487 1434   -30 A   1464  
6 A 1458 1406   -35 A   1441  
7 A 1349 1301   -20 A   1321  
8 A 1288 1242   -34 A   1276  
9 A 1228 1185   -28 A   1213  
10 A 1148 1107   -24 A   1131  
11 A 1053 1016   -7 A   1023  
12 A 1033 997   109 A   888  
13 A 903 871   42 A   829  
14 A 827 798   -24 A   822  
15 A 694 669   -9 A   678  
16 A 475 458   -14 A   472  
17 A 284 274   -16 A   290  
18 B 3133 3022   60 B   2962  
19 B 3108 2998   46 B   2952  
20 B 3066 2957   17 B   2940  
21 B 3050 2942   10 B   2932  
22 B 1468 1416   -43 B   1459  
23 B 1462 1410   -41 B   1451  
24 B 1321 1275   -30 B   1305  
25 B 1268 1223   -40 B   1263  
26 B 1205 1162   -34 B   1196  
27 B 1064 1026   -99 B   1125  
28 B 979 945   -116 B   1061  
29 B 894 862   -175 B   1037  
30 B 885 853   -105 B   958  
31 B 686 661   -23 B   684  
32 B 518 499   -17 B   516  
33 B 118 114    B      
The calculated vibrational frequencies were scaled by 0.9646

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.