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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3238 -110 A' 3348  
2 A 3170 70 A' 3100  
3 A 3071 39 A' 3032  
4 A 2941 -34 A' 2975  
5 A 1661 44 A' 1617  
6 A 1465 9 A' 1456  
7 A 1358 -16 A' 1374  
8 A 1160 -54 A' 1214  
9 A 1125 -43 A' 1168  
10 A 1023 -127 A' 1150  
11 A 952 -68 A' 1020  
12 A 784 -205 A' 989  
13 A 735 -70 A' 805  
14 A 659 -103 A' 762  
15 A 385 -23 A' 408  
16 A 3326 -86 A" 3412  
17 A 3154 54 A" 3100  
18 A 3065 42 A" 3023  
19 A 1449 25 A" 1424  
20 A 1249 145 A" 1104  
21 A 1172 127 A" 1045  
22 A 1102 76 A" 1026  
23 A 1046 106 A" 940  
24 A 844 -40 A" 884  
25 A 795 -35 A" 830  
26 A 387 -9 A" 396  
27 A 271 17 A" 254  
The calculated vibrational frequencies were scaled by 0.9935

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.