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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3083 132 A1 2951  
2 A1 2983 121 A1 2862  
3 A1 1501 33 A1 1468  
4 A1 1133 -20 A1 1153  
5 A1 982 -22 A1 1004  
6 A1 92 -107 A1 199  
7 A2 1231 -29 A2 1260  
8 A2 950 9 A2 941  
9 B1 1242 11 B1 1231  
10 B1 1179 37 B1 1142  
11 B1 964 36 B1 928  
12 B2 3092 119 B2 2973  
13 B2 2973 39 B2 2934  
14 B2 1478 39 B2 1440  
15 B2 798 -85 B2 883  
16 B2 649 24 B2 625  
17 E 3086 127 E 2959  
18 E 2977 115 E 2862  
19 E 1481 40 E 1441  
20 E 1291 39 E 1252  
21 E 1211 -6 E 1217  
22 E 913 20 E 893  
23 E 722 -23 E 746  
The calculated vibrational frequencies were scaled by 0.8719

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.