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

BLYP/STO-3G

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 3340 3090   119 A   2971  
2 A 3304 3057   111 A   2946  
3 A 3236 2994   72 A   2922  
4 A 3200 2960   98 A   2862  
5 A 1643 1520   56 A   1464  
6 A 1622 1501   60 A   1441  
7 A 1437 1329   8 A   1321  
8 A 1399 1294   18 A   1276  
9 A 1303 1206   -7 A   1213  
10 A 1219 1128   -3 A   1131  
11 A 1097 1015   -8 A   1023  
12 A 1096 1014   126 A   888  
13 A 925 856   27 A   829  
14 A 864 799   -23 A   822  
15 A 763 706   28 A   678  
16 A 500 463   -9 A   472  
17 A 243 225   -65 A   290  
18 B 3350 3099   137 B   2962  
19 B 3304 3057   105 B   2952  
20 B 3235 2993   53 B   2940  
21 B 3198 2958   26 B   2932  
22 B 1635 1513   54 B   1459  
23 B 1618 1497   46 B   1451  
24 B 1415 1309   4 B   1305  
25 B 1355 1254   -9 B   1263  
26 B 1289 1192   -4 B   1196  
27 B 1142 1056   -69 B   1125  
28 B 1027 950   -111 B   1061  
29 B 938 868   -169 B   1037  
30 B 914 845   -113 B   958  
31 B 761 704   20 B   684  
32 B 541 501   -15 B   516  
33 B 94 87    B      
The calculated vibrational frequencies were scaled by 0.9252

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.