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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3008 57 A1 2951  
2 A1 2976 114 A1 2862  
3 A1 1503 35 A1 1468  
4 A1 1130 -23 A1 1153  
5 A1 947 -57 A1 1004  
6 A1 155 -44 A1 199  
7 A2 1243 -17 A2 1260  
8 A2 972 31 A2 941  
9 B1 1235 4 B1 1231  
10 B1 1138 -4 B1 1142  
11 B1 884 -44 B1 928  
12 B2 3041 68 B2 2973  
13 B2 2968 34 B2 2934  
14 B2 1478 39 B2 1440  
15 B2 857 -26 B2 883  
16 B2 627 2 B2 625  
17 E 3023 64 E 2959  
18 E 2969 107 E 2862  
19 E 1473 32 E 1441  
20 E 1258 6 E 1252  
21 E 1214 -3 E 1217  
22 E 855 -38 E 893  
23 E 727 -18 E 746  
The calculated vibrational frequencies were scaled by 0.962

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.