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

Compare vibrational frequencies in CCCBDB for C4H8O (Cyclobutanol)

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3189 -467 A' 3656  
2 A 2957 -36 A' 2993  
3 A 2939 -40 A' 2979  
4 A 2890 -78 A' 2968  
5 A 2888 -55 A' 2943  
6 A 2864 -11 A' 2875  
7 A 1430 -39 A' 1469  
8 A 1415 -35 A' 1450  
9 A 1319 -74 A' 1393  
10 A 1270 -8 A' 1278  
11 A 1157 -84 A' 1241  
12 A 1146 26 A' 1120  
13 A 1038 -59 A' 1097  
14 A 996 -75 A' 1071  
15 A 896 -67 A' 963  
16 A 834 9 A' 825  
17 A 689 -61 A' 750  
18 A 561 -41 A' 602  
19 A 403 -54 A' 457  
20 A 160 -10 A' 170  
21 A 2938 -41 A" 2979  
22 A 2860 -104 A" 2964  
23 A 1396 -42 A" 1438  
24 A 1209 -2 A" 1211  
25 A 1176 -23 A" 1199  
26 A 1163 3 A" 1160  
27 A 1094 65 A" 1029  
28 A 958 -0 A" 958  
29 A 866 -61 A" 927  
30 A 834 -68 A" 902  
31 A 726 -55 A" 781  
32 A 384 4 A" 380  
33 A 299 56 A" 243  
The calculated vibrational frequencies were scaled by 0.9535

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.