return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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 3187 3049   78 A   2971  
2 A 3123 2988   42 A   2946  
3 A 3110 2976   54 A   2922  
4 A 3067 2935   73 A   2862  
5 A 1569 1501   37 A   1464  
6 A 1551 1484   43 A   1441  
7 A 1414 1353   32 A   1321  
8 A 1357 1299   23 A   1276  
9 A 1284 1229   16 A   1213  
10 A 1184 1133   2 A   1131  
11 A 1091 1044   21 A   1023  
12 A 1074 1028   140 A   888  
13 A 901 862   33 A   829  
14 A 856 819   -3 A   822  
15 A 652 624   -54 A   678  
16 A 463 443   -29 A   472  
17 A 286 274   -16 A   290  
18 B 3187 3050   88 B   2962  
19 B 3129 2994   42 B   2952  
20 B 3115 2981   41 B   2940  
21 B 3065 2932   0 B   2932  
22 B 1560 1493   34 B   1459  
23 B 1556 1489   38 B   1451  
24 B 1405 1345   40 B   1305  
25 B 1341 1283   20 B   1263  
26 B 1261 1207   11 B   1196  
27 B 1110 1062   -63 B   1125  
28 B 1009 965   -96 B   1061  
29 B 926 886   -151 B   1037  
30 B 920 880   -78 B   958  
31 B 650 622   -62 B   684  
32 B 522 500   -16 B   516  
33 B 109 104    B      
The calculated vibrational frequencies were scaled by 0.9568

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.