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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3370 25 A' 3345  
2 A' 3038 63 A' 2975  
3 A' 3010 60 A' 2950  
4 A' 2981 63 A' 2918  
5 A' 2966 61 A' 2905  
6 A' 2890 3 A' 2887  
7 A' 1586 -28 A' 1614  
8 A' 1447 -20 A' 1467  
9 A' 1420 -23 A' 1443  
10 A' 1329 -61 A' 1390  
11 A' 1237 -54 A' 1291  
12 A' 1194 -43 A' 1237  
13 A' 1118 -19 A' 1137  
14 A' 1046 -74 A' 1120  
15 A' 928 -122 A' 1050  
16 A' 853 -112 A' 965  
17 A' 820 32 A' 788  
18 A' 777 25 A' 752  
19 A' 656 50 A' 606  
20 A' 392 -56 A' 448  
21 A' 136 -38 A' 174  
22 A" 3450 39 A" 3411  
23 A" 3017 47 A" 2970  
24 A" 2962 5 A" 2957  
25 A" 1413 -39 A" 1452  
26 A" 1289 76 A" 1213  
27 A" 1219 34 A" 1185  
28 A" 1208 40 A" 1168  
29 A" 1175 139 A" 1036  
30 A" 1129   A"   947 questionable
31 A" 991 66 A" 925  
32 A" 913 1 A" 912  
33 A" 887 4 A" 883  
34 A" 740 -48 A" 788  
35 A" 379 25 A" 354  
36 A" 250 10 A" 240  
The calculated vibrational frequencies were scaled by 0.9704

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.