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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3400 55 A' 3345  
2 A' 2999 24 A' 2975  
3 A' 2966 16 A' 2950  
4 A' 2937 19 A' 2918  
5 A' 2915 10 A' 2905  
6 A' 2862 -25 A' 2887  
7 A' 1644 30 A' 1614  
8 A' 1482 15 A' 1467  
9 A' 1456 13 A' 1443  
10 A' 1363 -27 A' 1390  
11 A' 1293 2 A' 1291  
12 A' 1212 -25 A' 1237  
13 A' 1135 -2 A' 1137  
14 A' 1048 -72 A' 1120  
15 A' 922 -128 A' 1050  
16 A' 860 -105 A' 965  
17 A' 812 24 A' 788  
18 A' 691 -61 A' 752  
19 A' 643 37 A' 606  
20 A' 389 -59 A' 448  
21 A' 130 -44 A' 174  
22 A" 3513 102 A" 3411  
23 A" 2973 3 A" 2970  
24 A" 2914 -43 A" 2957  
25 A" 1453 1 A" 1452  
26 A" 1323 110 A" 1213  
27 A" 1278 93 A" 1185  
28 A" 1253 85 A" 1168  
29 A" 1193 157 A" 1036  
30 A" 1149   A"   947 questionable
31 A" 1003 78 A" 925  
32 A" 925 13 A" 912  
33 A" 891 8 A" 883  
34 A" 754 -34 A" 788  
35 A" 375 21 A" 354  
36 A" 239 -1 A" 240  
The calculated vibrational frequencies were scaled by 0.9014

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.