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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3353 8 A' 3345  
2 A' 3021 46 A' 2975  
3 A' 2993 43 A' 2950  
4 A' 2965 47 A' 2918  
5 A' 2950 45 A' 2905  
6 A' 2859 -28 A' 2887  
7 A' 1596 -18 A' 1614  
8 A' 1446 -21 A' 1467  
9 A' 1423 -20 A' 1443  
10 A' 1335 -55 A' 1390  
11 A' 1247 -44 A' 1291  
12 A' 1197 -40 A' 1237  
13 A' 1118 -19 A' 1137  
14 A' 1048 -72 A' 1120  
15 A' 933 -117 A' 1050  
16 A' 855 -110 A' 965  
17 A' 831 43 A' 788  
18 A' 792 40 A' 752  
19 A' 644 38 A' 606  
20 A' 386 -62 A' 448  
21 A' 140 -34 A' 174  
22 A" 3427 16 A" 3411  
23 A" 2999 29 A" 2970  
24 A" 2946 -11 A" 2957  
25 A" 1415 -37 A" 1452  
26 A" 1300 87 A" 1213  
27 A" 1230 45 A" 1185  
28 A" 1218 50 A" 1168  
29 A" 1183 147 A" 1036  
30 A" 1130   A"   947 questionable
31 A" 995 70 A" 925  
32 A" 909 -3 A" 912  
33 A" 885 2 A" 883  
34 A" 737 -51 A" 788  
35 A" 375 21 A" 354  
36 A" 261 21 A" 240  
The calculated vibrational frequencies were scaled by 0.965

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.