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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3122 -223 A' 3345  
2 A' 3110 135 A' 2975  
3 A' 3021 71 A' 2950  
4 A' 3007 89 A' 2918  
5 A' 3003 98 A' 2905  
6 A' 2933 46 A' 2887  
7 A' 1659 45 A' 1614  
8 A' 1497 30 A' 1467  
9 A' 1481 38 A' 1443  
10 A' 1332 -58 A' 1390  
11 A' 1249 -42 A' 1291  
12 A' 1196 -41 A' 1237  
13 A' 1112 -25 A' 1137  
14 A' 1056 -64 A' 1120  
15 A' 945 -105 A' 1050  
16 A' 894 -71 A' 965  
17 A' 831 43 A' 788  
18 A' 737 -15 A' 752  
19 A' 617 11 A' 606  
20 A' 371 -77 A' 448  
21 A' 86 -88 A' 174  
22 A" 3189 -222 A" 3411  
23 A" 3116 146 A" 2970  
24 A" 3002 45 A" 2957  
25 A" 1473 21 A" 1452  
26 A" 1320 107 A" 1213  
27 A" 1240 55 A" 1185  
28 A" 1215 47 A" 1168  
29 A" 1194 158 A" 1036  
30 A" 1180   A"   947 questionable
31 A" 987 62 A" 925  
32 A" 933 21 A" 912  
33 A" 904 21 A" 883  
34 A" 755 -33 A" 788  
35 A" 320 -34 A" 354  
36 A" 202 -38 A" 240  
The calculated vibrational frequencies were scaled by 0.9252

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.