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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3334 -11 A' 3345  
2 A' 3016 41 A' 2975  
3 A' 2983 33 A' 2950  
4 A' 2956 38 A' 2918  
5 A' 2939 34 A' 2905  
6 A' 2857 -30 A' 2887  
7 A' 1638 24 A' 1614  
8 A' 1465 -2 A' 1467  
9 A' 1437 -6 A' 1443  
10 A' 1333 -57 A' 1390  
11 A' 1248 -43 A' 1291  
12 A' 1195 -42 A' 1237  
13 A' 1113 -24 A' 1137  
14 A' 1040 -80 A' 1120  
15 A' 922 -128 A' 1050  
16 A' 853 -112 A' 965  
17 A' 843 55 A' 788  
18 A' 786 34 A' 752  
19 A' 647 41 A' 606  
20 A' 385 -63 A' 448  
21 A' 140 -34 A' 174  
22 A" 3412 1 A" 3411  
23 A" 2988 18 A" 2970  
24 A" 2935 -22 A" 2957  
25 A" 1431 -21 A" 1452  
26 A" 1300 87 A" 1213  
27 A" 1230 45 A" 1185  
28 A" 1216 48 A" 1168  
29 A" 1181 145 A" 1036  
30 A" 1130   A"   947 questionable
31 A" 995 70 A" 925  
32 A" 902 -10 A" 912  
33 A" 879 -4 A" 883  
34 A" 734 -54 A" 788  
35 A" 374 20 A" 354  
36 A" 263 23 A" 240  
The calculated vibrational frequencies were scaled by 0.9694

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.