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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3344 -1 A' 3345  
2 A' 3045 70 A' 2975  
3 A' 3017 67 A' 2950  
4 A' 2988 70 A' 2918  
5 A' 2974 69 A' 2905  
6 A' 2884 -3 A' 2887  
7 A' 1587 -27 A' 1614  
8 A' 1448 -19 A' 1467  
9 A' 1425 -18 A' 1443  
10 A' 1319 -71 A' 1390  
11 A' 1227 -64 A' 1291  
12 A' 1189 -48 A' 1237  
13 A' 1108 -29 A' 1137  
14 A' 1038 -82 A' 1120  
15 A' 920 -130 A' 1050  
16 A' 845 -120 A' 965  
17 A' 808 20 A' 788  
18 A' 775 23 A' 752  
19 A' 662 56 A' 606  
20 A' 392 -56 A' 448  
21 A' 125 -49 A' 174  
22 A" 3424 13 A" 3411  
23 A" 3024 54 A" 2970  
24 A" 2970 13 A" 2957  
25 A" 1416 -36 A" 1452  
26 A" 1280 67 A" 1213  
27 A" 1213 28 A" 1185  
28 A" 1203 35 A" 1168  
29 A" 1172 136 A" 1036  
30 A" 1129   A"   947 questionable
31 A" 989 64 A" 925  
32 A" 904 -8 A" 912  
33 A" 877 -6 A" 883  
34 A" 739 -49 A" 788  
35 A" 377 23 A" 354  
36 A" 243 3 A" 240  
The calculated vibrational frequencies were scaled by 0.9981

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.