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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3403 58 A' 3345  
2 A' 3038 63 A' 2975  
3 A' 3009 59 A' 2950  
4 A' 2971 53 A' 2918  
5 A' 2954 49 A' 2905  
6 A' 2840 -47 A' 2887  
7 A' 1632 18 A' 1614  
8 A' 1470 3 A' 1467  
9 A' 1452 9 A' 1443  
10 A' 1345 -45 A' 1390  
11 A' 1256 -35 A' 1291  
12 A' 1212 -25 A' 1237  
13 A' 1142 5 A' 1137  
14 A' 1047 -73 A' 1120  
15 A' 932 -118 A' 1050  
16 A' 866 -99 A' 965  
17 A' 817 29 A' 788  
18 A' 670 -82 A' 752  
19 A' 565 -41 A' 606  
20 A' 397 -51 A' 448  
21 A' 143 -31 A' 174  
22 A" 3519 108 A" 3411  
23 A" 3014 44 A" 2970  
24 A" 2949 -8 A" 2957  
25 A" 1445 -7 A" 1452  
26 A" 1297 84 A" 1213  
27 A" 1256 71 A" 1185  
28 A" 1233 65 A" 1168  
29 A" 1180 144 A" 1036  
30 A" 1133   A"   947 questionable
31 A" 1007 82 A" 925  
32 A" 924 12 A" 912  
33 A" 889 6 A" 883  
34 A" 759 -29 A" 788  
35 A" 384 30 A" 354  
36 A" 234 -6 A" 240  
The calculated vibrational frequencies were scaled by 0.9577

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.