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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3387 42 A' 3345  
2 A' 3034 59 A' 2975  
3 A' 3005 55 A' 2950  
4 A' 2972 54 A' 2918  
5 A' 2956 51 A' 2905  
6 A' 2841 -46 A' 2887  
7 A' 1637 23 A' 1614  
8 A' 1480 13 A' 1467  
9 A' 1464 21 A' 1443  
10 A' 1347 -43 A' 1390  
11 A' 1261 -30 A' 1291  
12 A' 1213 -24 A' 1237  
13 A' 1140 3 A' 1137  
14 A' 1042 -78 A' 1120  
15 A' 922 -128 A' 1050  
16 A' 860 -105 A' 965  
17 A' 808 20 A' 788  
18 A' 678 -74 A' 752  
19 A' 586 -20 A' 606  
20 A' 400 -48 A' 448  
21 A' 129 -45 A' 174  
22 A" 3498 87 A" 3411  
23 A" 3011 41 A" 2970  
24 A" 2952 -5 A" 2957  
25 A" 1456 4 A" 1452  
26 A" 1301 88 A" 1213  
27 A" 1262 77 A" 1185  
28 A" 1236 68 A" 1168  
29 A" 1183 147 A" 1036  
30 A" 1140   A"   947 questionable
31 A" 1009 84 A" 925  
32 A" 913 1 A" 912  
33 A" 883 -0 A" 883  
34 A" 759 -29 A" 788  
35 A" 386 32 A" 354  
36 A" 237 -3 A" 240  
The calculated vibrational frequencies were scaled by 0.962

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.