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

B3PW91/3-21G

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 3179 3056   85 A   2971  
2 A 3122 3001   55 A   2946  
3 A 3107 2986   64 A   2922  
4 A 3073 2954   92 A   2862  
5 A 1546 1486   22 A   1464  
6 A 1522 1463   22 A   1441  
7 A 1390 1336   15 A   1321  
8 A 1320 1269   -7 A   1276  
9 A 1269 1220   7 A   1213  
10 A 1167 1121   -10 A   1131  
11 A 1064 1023   0 A   1023  
12 A 1039 999   111 A   888  
13 A 890 855   26 A   829  
14 A 837 804   -18 A   822  
15 A 656 631   -47 A   678  
16 A 470 452   -20 A   472  
17 A 300 288   -2 A   290  
18 B 3180 3057   95 B   2962  
19 B 3131 3010   58 B   2952  
20 B 3110 2989   49 B   2940  
21 B 3070 2951   19 B   2932  
22 B 1534 1474   15 B   1459  
23 B 1528 1468   17 B   1451  
24 B 1374 1321   16 B   1305  
25 B 1320 1269   6 B   1263  
26 B 1238 1190   -6 B   1196  
27 B 1113 1070   -55 B   1125  
28 B 984 946   -115 B   1061  
29 B 913 877   -160 B   1037  
30 B 894 859   -99 B   958  
31 B 647 622   -62 B   684  
32 B 519 499   -17 B   516  
33 B 124 119    B      
The calculated vibrational frequencies were scaled by 0.9612

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.