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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3408 60 A' 3348  
2 A 3162 62 A' 3100  
3 A 3063 31 A' 3032  
4 A 2941 -34 A' 2975  
5 A 1636 19 A' 1617  
6 A 1456 -0 A' 1456  
7 A 1378 4 A' 1374  
8 A 1227 13 A' 1214  
9 A 1152 -16 A' 1168  
10 A 1032 -118 A' 1150  
11 A 990 -30 A' 1020  
12 A 811 -178 A' 989  
13 A 760 -45 A' 805  
14 A 545 -217 A' 762  
15 A 407 -1 A' 408  
16 A 3522 110 A" 3412  
17 A 3147 47 A" 3100  
18 A 3056 33 A" 3023  
19 A 1431 7 A" 1424  
20 A 1212 108 A" 1104  
21 A 1169 124 A" 1045  
22 A 1098 72 A" 1026  
23 A 1055 115 A" 940  
24 A 862 -22 A" 884  
25 A 832 2 A" 830  
26 A 397 1 A" 396  
27 A 259 5 A" 254  
The calculated vibrational frequencies were scaled by 0.9862

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.