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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3089 138 A1 2951  
2 A1 2993 131 A1 2862  
3 A1 1489 21 A1 1468  
4 A1 1120 -33 A1 1153  
5 A1 988 -16 A1 1004  
6 A1 84 -115 A1 199  
7 A2 1220 -40 A2 1260  
8 A2 949 8 A2 941  
9 B1 1223 -8 B1 1231  
10 B1 1170 28 B1 1142  
11 B1 967 39 B1 928  
12 B2 3103 130 B2 2973  
13 B2 2984 50 B2 2934  
14 B2 1464 25 B2 1440  
15 B2 781 -102 B2 883  
16 B2 663 38 B2 625  
17 E 3095 136 E 2959  
18 E 2986 124 E 2862  
19 E 1465 24 E 1441  
20 E 1277 25 E 1252  
21 E 1200 -17 E 1217  
22 E 914 21 E 893  
23 E 722 -23 E 746  
The calculated vibrational frequencies were scaled by 0.885

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.