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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3390 45 A' 3345  
2 A' 2983 8 A' 2975  
3 A' 2953 3 A' 2950  
4 A' 2920 2 A' 2918  
5 A' 2898 -7 A' 2905  
6 A' 2848 -39 A' 2887  
7 A' 1672 58 A' 1614  
8 A' 1495 28 A' 1467  
9 A' 1472 29 A' 1443  
10 A' 1376 -14 A' 1390  
11 A' 1300 9 A' 1291  
12 A' 1228 -9 A' 1237  
13 A' 1158 21 A' 1137  
14 A' 1060 -60 A' 1120  
15 A' 929 -121 A' 1050  
16 A' 868 -97 A' 965  
17 A' 820 32 A' 788  
18 A' 706 -46 A' 752  
19 A' 662 56 A' 606  
20 A' 396 -52 A' 448  
21 A' 127 -47 A' 174  
22 A" 3503 92 A" 3411  
23 A" 2959 -11 A" 2970  
24 A" 2896 -61 A" 2957  
25 A" 1467 15 A" 1452  
26 A" 1334 121 A" 1213  
27 A" 1287 102 A" 1185  
28 A" 1264 96 A" 1168  
29 A" 1206 170 A" 1036  
30 A" 1160   A"   947 questionable
31 A" 1015 90 A" 925  
32 A" 931 19 A" 912  
33 A" 898 15 A" 883  
34 A" 768 -20 A" 788  
35 A" 379 25 A" 354  
36 A" 239 -1 A" 240  
The calculated vibrational frequencies were scaled by 0.9125

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.