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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3100 -245 A' 3345  
2 A' 3091 116 A' 2975  
3 A' 3088 138 A' 2950  
4 A' 2989 71 A' 2918  
5 A' 2983 78 A' 2905  
6 A' 2930 43 A' 2887  
7 A' 1629 15 A' 1614  
8 A' 1472 5 A' 1467  
9 A' 1452 9 A' 1443  
10 A' 1340 -50 A' 1390  
11 A' 1245 -46 A' 1291  
12 A' 1183 -54 A' 1237  
13 A' 1097 -40 A' 1137  
14 A' 1078 -42 A' 1120  
15 A' 954 -96 A' 1050  
16 A' 884 -81 A' 965  
17 A' 848 60 A' 788  
18 A' 734 -18 A' 752  
19 A' 597 -9 A' 606  
20 A' 376 -72 A' 448  
21 A' 105 -69 A' 174  
22 A" 3251 -160 A" 3411  
23 A" 3096 126 A" 2970  
24 A" 2983 26 A" 2957  
25 A" 1445 -7 A" 1452  
26 A" 1316 103 A" 1213  
27 A" 1236 51 A" 1185  
28 A" 1208 40 A" 1168  
29 A" 1184 148 A" 1036  
30 A" 1165   A"   947 questionable
31 A" 976 51 A" 925  
32 A" 946 34 A" 912  
33 A" 917 34 A" 883  
34 A" 744 -44 A" 788  
35 A" 324 -30 A" 354  
36 A" 197 -43 A" 240  
The calculated vibrational frequencies were scaled by 0.883

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.