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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' 3318 -27 A' 3345  
2 A' 3035 60 A' 2975  
3 A' 3005 55 A' 2950  
4 A' 2976 58 A' 2918  
5 A' 2962 57 A' 2905  
6 A' 2850 -37 A' 2887  
7 A' 1605 -9 A' 1614  
8 A' 1463 -4 A' 1467  
9 A' 1440 -3 A' 1443  
10 A' 1334 -56 A' 1390  
11 A' 1246 -45 A' 1291  
12 A' 1200 -37 A' 1237  
13 A' 1112 -25 A' 1137  
14 A' 1043 -77 A' 1120  
15 A' 929 -121 A' 1050  
16 A' 852 -113 A' 965  
17 A' 822 34 A' 788  
18 A' 791 39 A' 752  
19 A' 648 42 A' 606  
20 A' 390 -58 A' 448  
21 A' 136 -38 A' 174  
22 A" 3399 -12 A" 3411  
23 A" 3010 40 A" 2970  
24 A" 2957 0 A" 2957  
25 A" 1432 -20 A" 1452  
26 A" 1297 84 A" 1213  
27 A" 1233 48 A" 1185  
28 A" 1220 52 A" 1168  
29 A" 1184 148 A" 1036  
30 A" 1132   A"   947 questionable
31 A" 1000 75 A" 925  
32 A" 902 -10 A" 912  
33 A" 878 -5 A" 883  
34 A" 738 -50 A" 788  
35 A" 375 21 A" 354  
36 A" 264 24 A" 240  
The calculated vibrational frequencies were scaled by 0.9923

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.