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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3369 24 A' 3345  
2 A' 3034 59 A' 2975  
3 A' 3007 57 A' 2950  
4 A' 2972 54 A' 2918  
5 A' 2957 52 A' 2905  
6 A' 2878 -9 A' 2887  
7 A' 1575 -39 A' 1614  
8 A' 1433 -34 A' 1467  
9 A' 1404 -39 A' 1443  
10 A' 1323 -67 A' 1390  
11 A' 1231 -60 A' 1291  
12 A' 1189 -48 A' 1237  
13 A' 1116 -21 A' 1137  
14 A' 1049 -71 A' 1120  
15 A' 936 -114 A' 1050  
16 A' 856 -109 A' 965  
17 A' 825 37 A' 788  
18 A' 778 26 A' 752  
19 A' 645 39 A' 606  
20 A' 387 -61 A' 448  
21 A' 142 -32 A' 174  
22 A" 3452 41 A" 3411  
23 A" 3013 43 A" 2970  
24 A" 2954 -3 A" 2957  
25 A" 1397 -55 A" 1452  
26 A" 1286 73 A" 1213  
27 A" 1212 27 A" 1185  
28 A" 1198 30 A" 1168  
29 A" 1171 135 A" 1036  
30 A" 1121   A"   947 questionable
31 A" 986 61 A" 925  
32 A" 923 11 A" 912  
33 A" 893 10 A" 883  
34 A" 736 -52 A" 788  
35 A" 377 23 A" 354  
36 A" 256 16 A" 240  
The calculated vibrational frequencies were scaled by 0.9646

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.