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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3353 8 A' 3345  
2 A' 3010 35 A' 2975  
3 A' 2981 31 A' 2950  
4 A' 2959 41 A' 2918  
5 A' 2944 39 A' 2905  
6 A' 2861 -26 A' 2887  
7 A' 1596 -18 A' 1614  
8 A' 1451 -16 A' 1467  
9 A' 1428 -15 A' 1443  
10 A' 1333 -57 A' 1390  
11 A' 1245 -46 A' 1291  
12 A' 1198 -39 A' 1237  
13 A' 1117 -20 A' 1137  
14 A' 1041 -79 A' 1120  
15 A' 924 -126 A' 1050  
16 A' 853 -112 A' 965  
17 A' 825 37 A' 788  
18 A' 785 33 A' 752  
19 A' 652 46 A' 606  
20 A' 391 -57 A' 448  
21 A' 138 -36 A' 174  
22 A" 3427 16 A" 3411  
23 A" 2987 17 A" 2970  
24 A" 2940 -17 A" 2957  
25 A" 1420 -32 A" 1452  
26 A" 1296 83 A" 1213  
27 A" 1234 49 A" 1185  
28 A" 1220 52 A" 1168  
29 A" 1181 145 A" 1036  
30 A" 1132   A"   947 questionable
31 A" 997 72 A" 925  
32 A" 903 -9 A" 912  
33 A" 882 -1 A" 883  
34 A" 740 -48 A" 788  
35 A" 378 24 A" 354  
36 A" 253 13 A" 240  
The calculated vibrational frequencies were scaled by 0.9651

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.