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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 3025 74 A1 2951  
2 A1 2995 133 A1 2862  
3 A1 1515 47 A1 1468  
4 A1 1135 -18 A1 1153  
5 A1 947 -57 A1 1004  
6 A1 151 -48 A1 199  
7 A2 1240 -20 A2 1260  
8 A2 975 34 A2 941  
9 B1 1240 9 B1 1231  
10 B1 1139 -3 B1 1142  
11 B1 878 -50 B1 928  
12 B2 3061 88 B2 2973  
13 B2 2986 52 B2 2934  
14 B2 1493 54 B2 1440  
15 B2 857 -26 B2 883  
16 B2 632 7 B2 625  
17 E 3041 82 E 2959  
18 E 2987 125 E 2862  
19 E 1487 46 E 1441  
20 E 1261 9 E 1252  
21 E 1215 -2 E 1217  
22 E 852 -41 E 893  
23 E 729 -16 E 746  
The calculated vibrational frequencies were scaled by 0.9945

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.