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

MP2/CEP-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 3191 3030   59 A   2971  
2 A 3164 3004   58 A   2946  
3 A 3113 2956   34 A   2922  
4 A 3100 2943   81 A   2862  
5 A 1538 1460   -4 A   1464  
6 A 1510 1433   -8 A   1441  
7 A 1391 1321   -0 A   1321  
8 A 1341 1273   -3 A   1276  
9 A 1265 1201   -12 A   1213  
10 A 1180 1120   -11 A   1131  
11 A 1074 1019   -4 A   1023  
12 A 1066 1012   124 A   888  
13 A 914 868   39 A   829  
14 A 854 811   -11 A   822  
15 A 715 678   0 A   678  
16 A 479 455   -17 A   472  
17 A 297 282   -8 A   290  
18 B 3193 3032   70 B   2962  
19 B 3174 3013   61 B   2952  
20 B 3113 2955   15 B   2940  
21 B 3094 2938   6 B   2932  
22 B 1523 1445   -14 B   1459  
23 B 1510 1434   -17 B   1451  
24 B 1359 1290   -15 B   1305  
25 B 1312 1245   -18 B   1263  
26 B 1247 1184   -12 B   1196  
27 B 1094 1039   -86 B   1125  
28 B 997 946   -115 B   1061  
29 B 917 871   -166 B   1037  
30 B 909 863   -95 B   958  
31 B 715 679   -5 B   684  
32 B 520 493   -23 B   516  
33 B 114 108    B      
The calculated vibrational frequencies were scaled by 0.9494

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.