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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3389 44 A' 3345  
2 A' 3044 69 A' 2975  
3 A' 3013 63 A' 2950  
4 A' 2971 53 A' 2918  
5 A' 2954 49 A' 2905  
6 A' 2864 -23 A' 2887  
7 A' 1615 1 A' 1614  
8 A' 1457 -10 A' 1467  
9 A' 1439 -4 A' 1443  
10 A' 1329 -61 A' 1390  
11 A' 1249 -42 A' 1291  
12 A' 1198 -39 A' 1237  
13 A' 1135 -2 A' 1137  
14 A' 1044 -76 A' 1120  
15 A' 924 -126 A' 1050  
16 A' 855 -110 A' 965  
17 A' 794 6 A' 788  
18 A' 681 -71 A' 752  
19 A' 595 -11 A' 606  
20 A' 395 -53 A' 448  
21 A' 122 -52 A' 174  
22 A" 3509 98 A" 3411  
23 A" 3020 50 A" 2970  
24 A" 2952 -5 A" 2957  
25 A" 1434 -18 A" 1452  
26 A" 1285 72 A" 1213  
27 A" 1248 63 A" 1185  
28 A" 1222 54 A" 1168  
29 A" 1169 133 A" 1036  
30 A" 1126   A"   947 questionable
31 A" 992 67 A" 925  
32 A" 926 14 A" 912  
33 A" 883 0 A" 883  
34 A" 754 -34 A" 788  
35 A" 381 27 A" 354  
36 A" 233 -7 A" 240  
The calculated vibrational frequencies were scaled by 0.9613

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.