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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3388 40 A' 3348  
2 A 3147 47 A' 3100  
3 A 3052 20 A' 3032  
4 A 2978 3 A' 2975  
5 A 1672 55 A' 1617  
6 A 1490 34 A' 1456  
7 A 1399 25 A' 1374  
8 A 1226 12 A' 1214  
9 A 1156 -12 A' 1168  
10 A 1101 -49 A' 1150  
11 A 986 -34 A' 1020  
12 A 817 -172 A' 989  
13 A 768 -37 A' 805  
14 A 663 -99 A' 762  
15 A 411 3 A' 408  
16 A 3503 91 A" 3412  
17 A 3133 33 A" 3100  
18 A 3043 20 A" 3023  
19 A 1469 45 A" 1424  
20 A 1246 142 A" 1104  
21 A 1198 153 A" 1045  
22 A 1151 125 A" 1026  
23 A 1107 167 A" 940  
24 A 889 5 A" 884  
25 A 838 8 A" 830  
26 A 397 1 A" 396  
27 A 278 24 A" 254  
The calculated vibrational frequencies were scaled by 0.9568

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.