return to home page

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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3362 14 A' 3348  
2 A 3137 37 A' 3100  
3 A 3048 16 A' 3032  
4 A 2967 -8 A' 2975  
5 A 1608 -9 A' 1617  
6 A 1451 -5 A' 1456  
7 A 1351 -23 A' 1374  
8 A 1191 -23 A' 1214  
9 A 1129 -39 A' 1168  
10 A 1004 -146 A' 1150  
11 A 964 -56 A' 1020  
12 A 800 -189 A' 989  
13 A 767 -38 A' 805  
14 A 735 -27 A' 762  
15 A 396 -12 A' 408  
16 A 3446 34 A" 3412  
17 A 3125 25 A" 3100  
18 A 3044 21 A" 3023  
19 A 1414 -10 A" 1424  
20 A 1213 109 A" 1104  
21 A 1155 110 A" 1045  
22 A 1084 58 A" 1026  
23 A 1024 84 A" 940  
24 A 850 -34 A" 884  
25 A 811 -19 A" 830  
26 A 379 -17 A" 396  
27 A 262 8 A" 254  
The calculated vibrational frequencies were scaled by 0.9947

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.