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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3378 30 A' 3348  
2 A 3156 56 A' 3100  
3 A 3062 30 A' 3032  
4 A 2939 -36 A' 2975  
5 A 1649 32 A' 1617  
6 A 1470 14 A' 1456  
7 A 1379 5 A' 1374  
8 A 1212 -2 A' 1214  
9 A 1146 -22 A' 1168  
10 A 1041 -109 A' 1150  
11 A 971 -49 A' 1020  
12 A 804 -185 A' 989  
13 A 751 -54 A' 805  
14 A 580 -182 A' 762  
15 A 408 0 A' 408  
16 A 3486 74 A" 3412  
17 A 3141 41 A" 3100  
18 A 3055 32 A" 3023  
19 A 1451 27 A" 1424  
20 A 1219 115 A" 1104  
21 A 1178 133 A" 1045  
22 A 1108 82 A" 1026  
23 A 1066 126 A" 940  
24 A 859 -25 A" 884  
25 A 820 -10 A" 830  
26 A 394 -2 A" 396  
27 A 261 7 A" 254  
The calculated vibrational frequencies were scaled by 0.9924

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.