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

Compare vibrational frequencies in CCCBDB for C4H8 (cyclobutane)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3093 142 A1 2951  
2 A1 2996 134 A1 2862  
3 A1 1489 21 A1 1468  
4 A1 1121 -32 A1 1153  
5 A1 992 -12 A1 1004  
6 A1 88 -111 A1 199  
7 A2 1221 -39 A2 1260  
8 A2 948 7 A2 941  
9 B1 1226 -5 B1 1231  
10 B1 1170 28 B1 1142  
11 B1 970 42 B1 928  
12 B2 3105 132 B2 2973  
13 B2 2987 53 B2 2934  
14 B2 1463 24 B2 1440  
15 B2 785 -98 B2 883  
16 B2 661 36 B2 625  
17 E 3098 139 E 2959  
18 E 2989 127 E 2862  
19 E 1464 23 E 1441  
20 E 1280 28 E 1252  
21 E 1201 -16 E 1217  
22 E 918 25 E 893  
23 E 722 -23 E 746  
The calculated vibrational frequencies were scaled by 0.8789

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.