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Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/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 A1 3094 2996   45 A1   2951  
2 A1 3068 2971   109 A1   2862  
3 A1 1524 1476   8 A1   1468  
4 A1 1130 1095   -58 A1   1153  
5 A1 1008 976   -28 A1   1004  
6 A1 157 152   -47 A1   199  
7 A2 1270 1230   -30 A2   1260  
8 A2 960 929   -12 A2   941  
9 B1 1253 1213   -18 B1   1231  
10 B1 1173 1136   -6 B1   1142  
11 B1 963 932   4 B1   928  
12 B2 3146 3046   73 B2   2973  
13 B2 3049 2953   19 B2   2934  
14 B2 1493 1446   7 B2   1440  
15 B2 865 838   -45 B2   883  
16 B2 647 627   2 B2   625  
17 E 3116 3018   59 E   2959  
18 E 3055 2958   96 E   2862  
19 E 1490 1443   2 E   1441  
20 E 1288 1248   -4 E   1252  
21 E 1238 1199   -18 E   1217  
22 E 914 885   -8 E   893  
23 E 748 725   -21 E   746  
The calculated vibrational frequencies were scaled by 0.9684

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.