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

Compare vibrational frequencies in CCCBDB for C4H8O (Cyclobutanol)

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3007 -649 A' 3656  
2 A 3007 14 A' 2993  
3 A 3669 690 A' 2979  
4 A 3024 56 A' 2968  
5 A 2963 20 A' 2943  
6 A 2961 86 A' 2875  
7 A 2938 1469 A' 1469  
8 A 1432 -18 A' 1450  
9 A 1400 7 A' 1393  
10 A 1376 98 A' 1278  
11 A 1286 45 A' 1241  
12 A 1215 95 A' 1120  
13 A 1162 65 A' 1097  
14 A 1128 57 A' 1071  
15 A 1039 76 A' 963  
16 A 963 138 A' 825  
17 A 877 127 A' 750  
18 A 728 126 A' 602  
19 A 585 128 A' 457  
20 A 438 268 A' 170  
21 A 175 -2804 A" 2979  
22 A 2934 -30 A" 2964  
23 A 1386 -52 A" 1438  
24 A 1238 27 A" 1211  
25 A 1195 -4 A" 1199  
26 A 1187 27 A" 1160  
27 A 1135 106 A" 1029  
28 A 1011 53 A" 958  
29 A 908 -19 A" 927  
30 A 900 -2 A" 902  
31 A 750 -31 A" 781  
32 A 389 9 A" 380  
33 A 299 56 A" 243  
The calculated vibrational frequencies were scaled by 0.9583

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.