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

B3PW91/6-31G**

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 3143 3012   41 A   2971  
2 A 3111 2981   35 A   2946  
3 A 3079 2951   29 A   2922  
4 A 3062 2935   73 A   2862  
5 A 1518 1455   -9 A   1464  
6 A 1489 1427   -14 A   1441  
7 A 1369 1312   -9 A   1321  
8 A 1314 1259   -17 A   1276  
9 A 1247 1195   -18 A   1213  
10 A 1165 1117   -14 A   1131  
11 A 1059 1015   -8 A   1023  
12 A 1052 1008   120 A   888  
13 A 904 866   37 A   829  
14 A 839 804   -18 A   822  
15 A 700 671   -7 A   678  
16 A 478 458   -14 A   472  
17 A 291 279   -11 A   290  
18 B 3144 3013   51 B   2962  
19 B 3119 2989   37 B   2952  
20 B 3079 2951   11 B   2940  
21 B 3062 2934   2 B   2932  
22 B 1502 1439   -20 B   1459  
23 B 1492 1430   -21 B   1451  
24 B 1343 1287   -18 B   1305  
25 B 1291 1237   -26 B   1263  
26 B 1228 1177   -19 B   1196  
27 B 1082 1037   -88 B   1125  
28 B 984 943   -118 B   1061  
29 B 904 866   -171 B   1037  
30 B 899 861   -97 B   958  
31 B 693 664   -20 B   684  
32 B 520 498   -18 B   516  
33 B 120 115    B      
The calculated vibrational frequencies were scaled by 0.9584

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.