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

MP2/6-31G**

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 3223 3018   47 A   2971  
2 A 3195 2992   46 A   2946  
3 A 3153 2953   31 A   2922  
4 A 3136 2937   75 A   2862  
5 A 1563 1464   0 A   1464  
6 A 1535 1438   -3 A   1441  
7 A 1407 1318   -3 A   1321  
8 A 1362 1275   -1 A   1276  
9 A 1284 1202   -11 A   1213  
10 A 1194 1119   -12 A   1131  
11 A 1092 1023   0 A   1023  
12 A 1086 1017   129 A   888  
13 A 929 870   41 A   829  
14 A 862 808   -14 A   822  
15 A 727 681   3 A   678  
16 A 486 455   -17 A   472  
17 A 302 283   -7 A   290  
18 B 3224 3019   57 B   2962  
19 B 3203 3000   48 B   2952  
20 B 3153 2953   13 B   2940  
21 B 3136 2937   5 B   2932  
22 B 1550 1452   -7 B   1459  
23 B 1538 1440   -11 B   1451  
24 B 1381 1294   -11 B   1305  
25 B 1332 1247   -16 B   1263  
26 B 1264 1184   -12 B   1196  
27 B 1114 1044   -81 B   1125  
28 B 1011 947   -114 B   1061  
29 B 932 872   -165 B   1037  
30 B 925 866   -92 B   958  
31 B 723 677   -7 B   684  
32 B 529 495   -21 B   516  
33 B 114 107    B      
The calculated vibrational frequencies were scaled by 0.9365

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.