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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3281 -67 A' 3348  
2 A 3163 63 A' 3100  
3 A 3064 32 A' 3032  
4 A 2988 13 A' 2975  
5 A 1676 59 A' 1617  
6 A 1485 29 A' 1456  
7 A 1378 4 A' 1374  
8 A 1164 -50 A' 1214  
9 A 1139 -29 A' 1168  
10 A 1083 -67 A' 1150  
11 A 957 -63 A' 1020  
12 A 796 -193 A' 989  
13 A 752 -53 A' 805  
14 A 731 -31 A' 762  
15 A 389 -19 A' 408  
16 A 3377 -35 A" 3412  
17 A 3149 49 A" 3100  
18 A 3058 35 A" 3023  
19 A 1469 45 A" 1424  
20 A 1258 154 A" 1104  
21 A 1188 143 A" 1045  
22 A 1145 119 A" 1026  
23 A 1093 153 A" 940  
24 A 873 -11 A" 884  
25 A 809 -21 A" 830  
26 A 392 -4 A" 396  
27 A 282 28 A" 254  
The calculated vibrational frequencies were scaled by 0.9545

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.