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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3406 61 A' 3345  
2 A' 2981 6 A' 2975  
3 A' 2954 4 A' 2950  
4 A' 2927 9 A' 2918  
5 A' 2909 4 A' 2905  
6 A' 2843 -44 A' 2887  
7 A' 1661 47 A' 1614  
8 A' 1497 30 A' 1467  
9 A' 1476 33 A' 1443  
10 A' 1378 -12 A' 1390  
11 A' 1299 8 A' 1291  
12 A' 1231 -6 A' 1237  
13 A' 1157 20 A' 1137  
14 A' 1048 -72 A' 1120  
15 A' 919 -131 A' 1050  
16 A' 870 -95 A' 965  
17 A' 824 36 A' 788  
18 A' 691 -61 A' 752  
19 A' 620 14 A' 606  
20 A' 400 -48 A' 448  
21 A' 136 -38 A' 174  
22 A" 3511 100 A" 3411  
23 A" 2959 -11 A" 2970  
24 A" 2905 -52 A" 2957  
25 A" 1472 20 A" 1452  
26 A" 1331 118 A" 1213  
27 A" 1297 112 A" 1185  
28 A" 1263 95 A" 1168  
29 A" 1204 168 A" 1036  
30 A" 1161   A"   947 questionable
31 A" 1022 97 A" 925  
32 A" 912 -0 A" 912  
33 A" 889 6 A" 883  
34 A" 768 -20 A" 788  
35 A" 385 31 A" 354  
36 A" 246 6 A" 240  
The calculated vibrational frequencies were scaled by 0.9029

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.