return to home page

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' 3286 -59 A' 3345  
2 A' 3029 54 A' 2975  
3 A' 2999 49 A' 2950  
4 A' 2973 55 A' 2918  
5 A' 2959 54 A' 2905  
6 A' 2843 -44 A' 2887  
7 A' 1632 18 A' 1614  
8 A' 1477 10 A' 1467  
9 A' 1455 12 A' 1443  
10 A' 1341 -49 A' 1390  
11 A' 1253 -38 A' 1291  
12 A' 1206 -31 A' 1237  
13 A' 1118 -19 A' 1137  
14 A' 1050 -70 A' 1120  
15 A' 934 -116 A' 1050  
16 A' 856 -109 A' 965  
17 A' 835 47 A' 788  
18 A' 794 42 A' 752  
19 A' 653 47 A' 606  
20 A' 391 -57 A' 448  
21 A' 136 -38 A' 174  
22 A" 3369 -42 A" 3411  
23 A" 3004 34 A" 2970  
24 A" 2954 -3 A" 2957  
25 A" 1447 -5 A" 1452  
26 A" 1307 94 A" 1213  
27 A" 1240 55 A" 1185  
28 A" 1227 59 A" 1168  
29 A" 1191 155 A" 1036  
30 A" 1137   A"   947 questionable
31 A" 1005 80 A" 925  
32 A" 905 -7 A" 912  
33 A" 882 -1 A" 883  
34 A" 743 -45 A" 788  
35 A" 376 22 A" 354  
36 A" 271 31 A" 240  
The calculated vibrational frequencies were scaled by 0.9919

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.