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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3358 13 A' 3345  
2 A' 3048 73 A' 2975  
3 A' 3018 68 A' 2950  
4 A' 2985 67 A' 2918  
5 A' 2970 65 A' 2905  
6 A' 2829 -58 A' 2887  
7 A' 1644 30 A' 1614  
8 A' 1486 19 A' 1467  
9 A' 1472 29 A' 1443  
10 A' 1342 -48 A' 1390  
11 A' 1256 -35 A' 1291  
12 A' 1212 -25 A' 1237  
13 A' 1131 -6 A' 1137  
14 A' 1035 -85 A' 1120  
15 A' 915 -135 A' 1050  
16 A' 853 -112 A' 965  
17 A' 797 9 A' 788  
18 A' 681 -71 A' 752  
19 A' 608 2 A' 606  
20 A' 400 -48 A' 448  
21 A' 120 -54 A' 174  
22 A" 3470 59 A" 3411  
23 A" 3024 54 A" 2970  
24 A" 2965 8 A" 2957  
25 A" 1463 11 A" 1452  
26 A" 1298 85 A" 1213  
27 A" 1258 73 A" 1185  
28 A" 1236 68 A" 1168  
29 A" 1184 148 A" 1036  
30 A" 1142   A"   947 questionable
31 A" 1011 86 A" 925  
32 A" 903 -9 A" 912  
33 A" 875 -8 A" 883  
34 A" 755 -33 A" 788  
35 A" 387 33 A" 354  
36 A" 243 3 A" 240  
The calculated vibrational frequencies were scaled by 0.9924

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.