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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3310 -35 A' 3345  
2 A' 3017 42 A' 2975  
3 A' 2987 37 A' 2950  
4 A' 2961 43 A' 2918  
5 A' 2946 41 A' 2905  
6 A' 2850 -37 A' 2887  
7 A' 1624 10 A' 1614  
8 A' 1470 3 A' 1467  
9 A' 1445 2 A' 1443  
10 A' 1345 -45 A' 1390  
11 A' 1257 -34 A' 1291  
12 A' 1204 -33 A' 1237  
13 A' 1124 -13 A' 1137  
14 A' 1049 -71 A' 1120  
15 A' 934 -116 A' 1050  
16 A' 858 -107 A' 965  
17 A' 843 55 A' 788  
18 A' 794 42 A' 752  
19 A' 650 44 A' 606  
20 A' 390 -58 A' 448  
21 A' 144 -30 A' 174  
22 A" 3391 -20 A" 3411  
23 A" 2992 22 A" 2970  
24 A" 2942 -15 A" 2957  
25 A" 1438 -14 A" 1452  
26 A" 1308 95 A" 1213  
27 A" 1239 54 A" 1185  
28 A" 1226 58 A" 1168  
29 A" 1188 152 A" 1036  
30 A" 1135   A"   947 questionable
31 A" 1002 77 A" 925  
32 A" 911 -1 A" 912  
33 A" 889 6 A" 883  
34 A" 743 -45 A" 788  
35 A" 377 23 A" 354  
36 A" 272 32 A" 240  
The calculated vibrational frequencies were scaled by 0.9603

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.