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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3002 51 A1 2951  
2 A1 2974 112 A1 2862  
3 A1 1504 36 A1 1468  
4 A1 1157 4 A1 1153  
5 A1 966 -38 A1 1004  
6 A1 138 -61 A1 199  
7 A2 1251 -9 A2 1260  
8 A2 951 10 A2 941  
9 B1 1231 0 B1 1231  
10 B1 1146 4 B1 1142  
11 B1 909 -19 B1 928  
12 B2 3038 65 B2 2973  
13 B2 2964 30 B2 2934  
14 B2 1486 46 B2 1440  
15 B2 850 -33 B2 883  
16 B2 643 18 B2 625  
17 E 3017 58 E 2959  
18 E 2965 103 E 2862  
19 E 1478 37 E 1441  
20 E 1261 9 E 1252  
21 E 1217 0 E 1217  
22 E 877 -16 E 893  
23 E 746 0 E 746  
The calculated vibrational frequencies were scaled by 0.9924

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.