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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3022 71 A1 2951  
2 A1 2992 130 A1 2862  
3 A1 1514 46 A1 1468  
4 A1 1133 -20 A1 1153  
5 A1 946 -58 A1 1004  
6 A1 151 -48 A1 199  
7 A2 1239 -21 A2 1260  
8 A2 974 33 A2 941  
9 B1 1238 7 B1 1231  
10 B1 1137 -5 B1 1142  
11 B1 877 -51 B1 928  
12 B2 3058 85 B2 2973  
13 B2 2983 49 B2 2934  
14 B2 1492 52 B2 1440  
15 B2 856 -27 B2 883  
16 B2 632 7 B2 625  
17 E 3038 79 E 2959  
18 E 2984 122 E 2862  
19 E 1485 44 E 1441  
20 E 1260 8 E 1252  
21 E 1214 -3 E 1217  
22 E 851 -42 E 893  
23 E 728 -17 E 746  
The calculated vibrational frequencies were scaled by 0.9935

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.