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

Compare vibrational frequencies in CCCBDB for C4H9N (Cyclobutylamine)

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3427 82 A' 3345  
2 A' 3046 71 A' 2975  
3 A' 3013 63 A' 2950  
4 A' 2976 58 A' 2918  
5 A' 2953 48 A' 2905  
6 A' 2815 -72 A' 2887  
7 A' 1595 -19 A' 1614  
8 A' 1438 -29 A' 1467  
9 A' 1421 -22 A' 1443  
10 A' 1333 -57 A' 1390  
11 A' 1233 -58 A' 1291  
12 A' 1211 -26 A' 1237  
13 A' 1152 15 A' 1137  
14 A' 1056 -64 A' 1120  
15 A' 951 -99 A' 1050  
16 A' 883 -82 A' 965  
17 A' 838 50 A' 788  
18 A' 650 -102 A' 752  
19 A' 471 -135 A' 606  
20 A' 398 -50 A' 448  
21 A' 178 4 A' 174  
22 A" 3550 139 A" 3411  
23 A" 3016 46 A" 2970  
24 A" 2947 -10 A" 2957  
25 A" 1412 -40 A" 1452  
26 A" 1280 67 A" 1213  
27 A" 1235 50 A" 1185  
28 A" 1214 46 A" 1168  
29 A" 1161 125 A" 1036  
30 A" 1099   A"   947 questionable
31 A" 991 66 A" 925  
32 A" 939 27 A" 912  
33 A" 897 14 A" 883  
34 A" 761 -27 A" 788  
35 A" 390 36 A" 354  
36 A" 215 -25 A" 240  
The calculated vibrational frequencies were scaled by 0.9797

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.