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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3336 -9 A' 3345  
2 A' 3031 56 A' 2975  
3 A' 3002 52 A' 2950  
4 A' 2972 54 A' 2918  
5 A' 2956 51 A' 2905  
6 A' 2858 -29 A' 2887  
7 A' 1588 -26 A' 1614  
8 A' 1430 -37 A' 1467  
9 A' 1399 -44 A' 1443  
10 A' 1328 -62 A' 1390  
11 A' 1244 -47 A' 1291  
12 A' 1192 -45 A' 1237  
13 A' 1118 -19 A' 1137  
14 A' 1051 -69 A' 1120  
15 A' 939 -111 A' 1050  
16 A' 858 -107 A' 965  
17 A' 846 58 A' 788  
18 A' 794 42 A' 752  
19 A' 649 43 A' 606  
20 A' 390 -58 A' 448  
21 A' 130 -44 A' 174  
22 A" 3407 -4 A" 3411  
23 A" 3008 38 A" 2970  
24 A" 2952 -5 A" 2957  
25 A" 1394 -58 A" 1452  
26 A" 1299 86 A" 1213  
27 A" 1229 44 A" 1185  
28 A" 1215 47 A" 1168  
29 A" 1181 145 A" 1036  
30 A" 1124   A"   947 questionable
31 A" 996 71 A" 925  
32 A" 917 5 A" 912  
33 A" 890 7 A" 883  
34 A" 739 -49 A" 788  
35 A" 376 22 A" 354  
36 A" 273 33 A" 240  
The calculated vibrational frequencies were scaled by 0.97

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.