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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2975 24 A1 2951  
2 A1 2946 84 A1 2862  
3 A1 1493 25 A1 1468  
4 A1 1147 -6 A1 1153  
5 A1 975 -29 A1 1004  
6 A1 140 -59 A1 199  
7 A2 1239 -21 A2 1260  
8 A2 939 -2 A2 941  
9 B1 1224 -7 B1 1231  
10 B1 1144 2 B1 1142  
11 B1 931 3 B1 928  
12 B2 3016 43 B2 2973  
13 B2 2926 -8 B2 2934  
14 B2 1466 27 B2 1440  
15 B2 846 -37 B2 883  
16 B2 637 12 B2 625  
17 E 2992 33 E 2959  
18 E 2931 69 E 2862  
19 E 1462 21 E 1441  
20 E 1256 4 E 1252  
21 E 1209 -8 E 1217  
22 E 885 -8 E 893  
23 E 740 -6 E 746  
The calculated vibrational frequencies were scaled by 0.9745

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.