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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3352 7 A' 3345  
2 A' 3018 43 A' 2975  
3 A' 2986 36 A' 2950  
4 A' 2962 44 A' 2918  
5 A' 2947 42 A' 2905  
6 A' 2857 -30 A' 2887  
7 A' 1651 37 A' 1614  
8 A' 1467 -0 A' 1467  
9 A' 1441 -2 A' 1443  
10 A' 1342 -48 A' 1390  
11 A' 1252 -39 A' 1291  
12 A' 1207 -30 A' 1237  
13 A' 1124 -13 A' 1137  
14 A' 1050 -70 A' 1120  
15 A' 933 -117 A' 1050  
16 A' 858 -107 A' 965  
17 A' 842 54 A' 788  
18 A' 793 41 A' 752  
19 A' 656 50 A' 606  
20 A' 394 -54 A' 448  
21 A' 140 -34 A' 174  
22 A" 3424 13 A" 3411  
23 A" 2992 22 A" 2970  
24 A" 2943 -14 A" 2957  
25 A" 1436 -16 A" 1452  
26 A" 1309 96 A" 1213  
27 A" 1240 55 A" 1185  
28 A" 1226 58 A" 1168  
29 A" 1191 155 A" 1036  
30 A" 1137   A"   947 questionable
31 A" 1009 84 A" 925  
32 A" 910 -2 A" 912  
33 A" 889 6 A" 883  
34 A" 747 -41 A" 788  
35 A" 381 27 A" 354  
36 A" 272 32 A" 240  
The calculated vibrational frequencies were scaled by 0.9663

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.