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

mPW1PW91/cc-pVTZ

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 3134 3006   35 A   2971  
2 A 3102 2976   30 A   2946  
3 A 3075 2949   27 A   2922  
4 A 3057 2933   71 A   2862  
5 A 1510 1448   -16 A   1464  
6 A 1484 1423   -18 A   1441  
7 A 1366 1311   -10 A   1321  
8 A 1310 1257   -19 A   1276  
9 A 1246 1196   -17 A   1213  
10 A 1164 1116   -15 A   1131  
11 A 1062 1018   -5 A   1023  
12 A 1048 1006   118 A   888  
13 A 908 871   42 A   829  
14 A 838 804   -18 A   822  
15 A 707 679   1 A   678  
16 A 480 461   -11 A   472  
17 A 287 275   -15 A   290  
18 B 3135 3008   46 B   2962  
19 B 3110 2984   32 B   2952  
20 B 3075 2950   10 B   2940  
21 B 3058 2934   2 B   2932  
22 B 1495 1434   -25 B   1459  
23 B 1487 1427   -24 B   1451  
24 B 1344 1289   -16 B   1305  
25 B 1291 1238   -25 B   1263  
26 B 1225 1175   -21 B   1196  
27 B 1078 1034   -91 B   1125  
28 B 987 946   -115 B   1061  
29 B 905 868   -169 B   1037  
30 B 898 861   -97 B   958  
31 B 700 671   -13 B   684  
32 B 521 500   -16 B   516  
33 B 117 113    B      
The calculated vibrational frequencies were scaled by 0.9592

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.