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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3367 22 A' 3345  
2 A' 3020 45 A' 2975  
3 A' 2991 41 A' 2950  
4 A' 2963 45 A' 2918  
5 A' 2948 43 A' 2905  
6 A' 2865 -22 A' 2887  
7 A' 1599 -15 A' 1614  
8 A' 1453 -14 A' 1467  
9 A' 1427 -16 A' 1443  
10 A' 1331 -59 A' 1390  
11 A' 1246 -45 A' 1291  
12 A' 1196 -41 A' 1237  
13 A' 1118 -19 A' 1137  
14 A' 1039 -81 A' 1120  
15 A' 922 -128 A' 1050  
16 A' 852 -113 A' 965  
17 A' 819 31 A' 788  
18 A' 774 22 A' 752  
19 A' 651 45 A' 606  
20 A' 391 -57 A' 448  
21 A' 137 -37 A' 174  
22 A" 3453 42 A" 3411  
23 A" 2996 26 A" 2970  
24 A" 2944 -13 A" 2957  
25 A" 1420 -32 A" 1452  
26 A" 1292 79 A" 1213  
27 A" 1229 44 A" 1185  
28 A" 1217 49 A" 1168  
29 A" 1176 140 A" 1036  
30 A" 1129   A"   947 questionable
31 A" 993 68 A" 925  
32 A" 909 -3 A" 912  
33 A" 884 1 A" 883  
34 A" 740 -48 A" 788  
35 A" 379 25 A" 354  
36 A" 259 19 A" 240  
The calculated vibrational frequencies were scaled by 0.9642

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.