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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3382 37 A' 3345  
2 A' 2975 -0 A' 2975  
3 A' 2946 -4 A' 2950  
4 A' 2924 6 A' 2918  
5 A' 2906 1 A' 2905  
6 A' 2855 -32 A' 2887  
7 A' 1616 2 A' 1614  
8 A' 1473 6 A' 1467  
9 A' 1439 -4 A' 1443  
10 A' 1367 -23 A' 1390  
11 A' 1280 -11 A' 1291  
12 A' 1214 -23 A' 1237  
13 A' 1142 5 A' 1137  
14 A' 1054 -66 A' 1120  
15 A' 928 -122 A' 1050  
16 A' 863 -102 A' 965  
17 A' 856 68 A' 788  
18 A' 791 39 A' 752  
19 A' 657 51 A' 606  
20 A' 390 -58 A' 448  
21 A' 144 -30 A' 174  
22 A" 3456 45 A" 3411  
23 A" 2951 -19 A" 2970  
24 A" 2902 -55 A" 2957  
25 A" 1436 -16 A" 1452  
26 A" 1328 115 A" 1213  
27 A" 1252 67 A" 1185  
28 A" 1239 71 A" 1168  
29 A" 1197 161 A" 1036  
30 A" 1148   A"   947 questionable
31 A" 1004 79 A" 925  
32 A" 913 1 A" 912  
33 A" 894 11 A" 883  
34 A" 743 -45 A" 788  
35 A" 380 26 A" 354  
36 A" 267 27 A" 240  
The calculated vibrational frequencies were scaled by 0.9106

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.