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

Compare vibrational frequencies in CCCBDB for C4H8O (Cyclobutanol)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3272 -384 A' 3656  
2 A 3104 111 A' 2993  
3 A 3094 115 A' 2979  
4 A 2994 26 A' 2968  
5 A 2991 48 A' 2943  
6 A 2981 106 A' 2875  
7 A 1455 -14 A' 1469  
8 A 1439 -11 A' 1450  
9 A 1396 3 A' 1393  
10 A 1300 22 A' 1278  
11 A 1211 -30 A' 1241  
12 A 1160 40 A' 1120  
13 A 1077 -20 A' 1097  
14 A 1012 -59 A' 1071  
15 A 953 -10 A' 963  
16 A 844 19 A' 825  
17 A 729 -21 A' 750  
18 A 588 -14 A' 602  
19 A 392 -65 A' 457  
20 A 129 -41 A' 170  
21 A 3094 115 A" 2979  
22 A 2979 15 A" 2964  
23 A 1432 -6 A" 1438  
24 A 1231 20 A" 1211  
25 A 1185 -14 A" 1199  
26 A 1181 21 A" 1160  
27 A 1146 117 A" 1029  
28 A 985 27 A" 958  
29 A 936 9 A" 927  
30 A 889 -13 A" 902  
31 A 737 -44 A" 781  
32 A 409 29 A" 380  
33 A 300 57 A" 243  
The calculated vibrational frequencies were scaled by 0.8955

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.