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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3105 154 A1 2951  
2 A1 3008 146 A1 2862  
3 A1 1509 41 A1 1468  
4 A1 1129 -24 A1 1153  
5 A1 968 -36 A1 1004  
6 A1 65 -134 A1 199  
7 A2 1227 -33 A2 1260  
8 A2 956 15 A2 941  
9 B1 1217 -14 B1 1231  
10 B1 1182 40 B1 1142  
11 B1 953 25 B1 928  
12 B2 3121 148 B2 2973  
13 B2 3002 68 B2 2934  
14 B2 1489 49 B2 1440  
15 B2 772 -111 B2 883  
16 B2 684 59 B2 625  
17 E 3112 153 E 2959  
18 E 3003 141 E 2862  
19 E 1488 47 E 1441  
20 E 1274 22 E 1252  
21 E 1209 -8 E 1217  
22 E 899 6 E 893  
23 E 731 -15 E 746  
The calculated vibrational frequencies were scaled by 0.9252

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.