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

Compare vibrational frequencies in CCCBDB for C4H8O (Cyclobutanol)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3304 -352 A' 3656  
2 A 3096 103 A' 2993  
3 A 3087 108 A' 2979  
4 A 2988 20 A' 2968  
5 A 2987 44 A' 2943  
6 A 2976 101 A' 2875  
7 A 1475 6 A' 1469  
8 A 1455 5 A' 1450  
9 A 1410 17 A' 1393  
10 A 1312 34 A' 1278  
11 A 1233 -8 A' 1241  
12 A 1168 48 A' 1120  
13 A 1075 -22 A' 1097  
14 A 1022 -49 A' 1071  
15 A 950 -13 A' 963  
16 A 849 24 A' 825  
17 A 731 -19 A' 750  
18 A 591 -11 A' 602  
19 A 392 -65 A' 457  
20 A 124 -46 A' 170  
21 A 3087 108 A" 2979  
22 A 2975 11 A" 2964  
23 A 1452 14 A" 1438  
24 A 1255 44 A" 1211  
25 A 1208 9 A" 1199  
26 A 1198 38 A" 1160  
27 A 1162 133 A" 1029  
28 A 1000 42 A" 958  
29 A 938 11 A" 927  
30 A 907 5 A" 902  
31 A 743 -38 A" 781  
32 A 381 1 A" 380  
33 A 310 67 A" 243  
The calculated vibrational frequencies were scaled by 0.883

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.