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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

BLYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3313 -32 A' 3345  
2 A' 3046 71 A' 2975  
3 A' 3016 66 A' 2950  
4 A' 2986 68 A' 2918  
5 A' 2971 66 A' 2905  
6 A' 2855 -32 A' 2887  
7 A' 1596 -18 A' 1614  
8 A' 1433 -34 A' 1467  
9 A' 1404 -39 A' 1443  
10 A' 1322 -68 A' 1390  
11 A' 1240 -51 A' 1291  
12 A' 1191 -46 A' 1237  
13 A' 1111 -26 A' 1137  
14 A' 1051 -69 A' 1120  
15 A' 939 -111 A' 1050  
16 A' 855 -110 A' 965  
17 A' 837 49 A' 788  
18 A' 790 38 A' 752  
19 A' 655 49 A' 606  
20 A' 391 -57 A' 448  
21 A' 110 -64 A' 174  
22 A" 3384 -27 A" 3411  
23 A" 3023 53 A" 2970  
24 A" 2968 11 A" 2957  
25 A" 1399 -53 A" 1452  
26 A" 1297 84 A" 1213  
27 A" 1230 45 A" 1185  
28 A" 1217 49 A" 1168  
29 A" 1183 147 A" 1036  
30 A" 1127   A"   947 questionable
31 A" 999 74 A" 925  
32 A" 913 1 A" 912  
33 A" 884 1 A" 883  
34 A" 739 -49 A" 788  
35 A" 376 22 A" 354  
36 A" 270 30 A" 240  
The calculated vibrational frequencies were scaled by 1.0016

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.