return to home page

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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2995 44 A1 2951  
2 A1 2959 97 A1 2862  
3 A1 1489 21 A1 1468  
4 A1 1151 -2 A1 1153  
5 A1 985 -19 A1 1004  
6 A1 157 -42 A1 199  
7 A2 1249 -11 A2 1260  
8 A2 952 11 A2 941  
9 B1 1227 -4 B1 1231  
10 B1 1144 2 B1 1142  
11 B1 933 5 B1 928  
12 B2 3028 55 B2 2973  
13 B2 2949 15 B2 2934  
14 B2 1465 26 B2 1440  
15 B2 855 -28 B2 883  
16 B2 629 4 B2 625  
17 E 3008 49 E 2959  
18 E 2950 88 E 2862  
19 E 1460 19 E 1441  
20 E 1260 8 E 1252  
21 E 1215 -2 E 1217  
22 E 895 2 E 893  
23 E 745 -0 E 746  
The calculated vibrational frequencies were scaled by 0.9577

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.