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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3086 135 A1 2951  
2 A1 2989 127 A1 2862  
3 A1 1483 15 A1 1468  
4 A1 1116 -37 A1 1153  
5 A1 992 -12 A1 1004  
6 A1 100 -99 A1 199  
7 A2 1214 -46 A2 1260  
8 A2 942 1 A2 941  
9 B1 1223 -8 B1 1231  
10 B1 1160 18 B1 1142  
11 B1 965 37 B1 928  
12 B2 3098 125 B2 2973  
13 B2 2981 47 B2 2934  
14 B2 1457 18 B2 1440  
15 B2 791 -92 B2 883  
16 B2 645 20 B2 625  
17 E 3091 132 E 2959  
18 E 2983 121 E 2862  
19 E 1457 16 E 1441  
20 E 1274 22 E 1252  
21 E 1195 -22 E 1217  
22 E 915 22 E 893  
23 E 718 -27 E 746  
The calculated vibrational frequencies were scaled by 0.883

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.