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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3123 -222 A' 3345  
2 A' 3112 137 A' 2975  
3 A' 3047 97 A' 2950  
4 A' 3008 90 A' 2918  
5 A' 3004 99 A' 2905  
6 A' 2935 48 A' 2887  
7 A' 1646 32 A' 1614  
8 A' 1483 16 A' 1467  
9 A' 1466 23 A' 1443  
10 A' 1334 -56 A' 1390  
11 A' 1244 -47 A' 1291  
12 A' 1192 -45 A' 1237  
13 A' 1110 -27 A' 1137  
14 A' 1068 -52 A' 1120  
15 A' 958 -92 A' 1050  
16 A' 899 -66 A' 965  
17 A' 843 55 A' 788  
18 A' 737 -15 A' 752  
19 A' 607 1 A' 606  
20 A' 375 -73 A' 448  
21 A' 100 -74 A' 174  
22 A" 3215 -196 A" 3411  
23 A" 3117 147 A" 2970  
24 A" 3003 46 A" 2957  
25 A" 1457 5 A" 1452  
26 A" 1320 107 A" 1213  
27 A" 1235 50 A" 1185  
28 A" 1209 41 A" 1168  
29 A" 1191 155 A" 1036  
30 A" 1173   A"   947 questionable
31 A" 982 57 A" 925  
32 A" 947 35 A" 912  
33 A" 917 34 A" 883  
34 A" 750 -38 A" 788  
35 A" 323 -31 A" 354  
36 A" 198 -42 A" 240  
The calculated vibrational frequencies were scaled by 0.9136

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.