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Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/SDD

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 3119 2998   47 A1   2951  
2 A1 3083 2963   101 A1   2862  
3 A1 1533 1474   6 A1   1468  
4 A1 1186 1140   -13 A1   1153  
5 A1 1017 978   -26 A1   1004  
6 A1 149 143   -56 A1   199  
7 A2 1288 1239   -21 A2   1260  
8 A2 972 934   -7 A2   941  
9 B1 1260 1211   -20 B1   1231  
10 B1 1181 1135   -7 B1   1142  
11 B1 972 935   7 B1   928  
12 B2 3161 3038   65 B2   2973  
13 B2 3065 2946   12 B2   2934  
14 B2 1508 1449   10 B2   1440  
15 B2 872 838   -45 B2   883  
16 B2 660 634   9 B2   625  
17 E 3136 3014   55 E   2959  
18 E 3070 2951   89 E   2862  
19 E 1504 1446   5 E   1441  
20 E 1297 1247   -5 E   1252  
21 E 1248 1199   -18 E   1217  
22 E 922 887   -6 E   893  
23 E 767 738   -8 E   746  
The calculated vibrational frequencies were scaled by 0.9613

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.