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

HF/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 3332 3008   37 A   2971  
2 A 3271 2953   7 A   2946  
3 A 3241 2927   5 A   2922  
4 A 3205 2894   32 A   2862  
5 A 1661 1500   36 A   1464  
6 A 1640 1481   40 A   1441  
7 A 1506 1360   39 A   1321  
8 A 1446 1306   30 A   1276  
9 A 1367 1234   21 A   1213  
10 A 1280 1155   24 A   1131  
11 A 1151 1040   17 A   1023  
12 A 1139 1028   140 A   888  
13 A 946 854   25 A   829  
14 A 904 817   -5 A   822  
15 A 701 633   -45 A   678  
16 A 507 458   -14 A   472  
17 A 289 261   -29 A   290  
18 B 3333 3009   47 B   2962  
19 B 3269 2952   -0 B   2952  
20 B 3253 2937   -3 B   2940  
21 B 3201 2890   -42 B   2932  
22 B 1648 1488   29 B   1459  
23 B 1646 1486   35 B   1451  
24 B 1502 1356   51 B   1305  
25 B 1426 1288   25 B   1263  
26 B 1357 1226   30 B   1196  
27 B 1193 1077   -48 B   1125  
28 B 1068 964   -97 B   1061  
29 B 986 890   -147 B   1037  
30 B 972 877   -81 B   958  
31 B 703 634   -50 B   684  
32 B 562 507   -9 B   516  
33 B 128 116    B      
The calculated vibrational frequencies were scaled by 0.9029

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.