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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

MP2/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3358 10 A' 3348  
2 A 3141 41 A' 3100  
3 A 3042 10 A' 3032  
4 A 2997 22 A' 2975  
5 A 1577 -40 A' 1617  
6 A 1446 -10 A' 1456  
7 A 1358 -16 A' 1374  
8 A 1199 -15 A' 1214  
9 A 1131 -37 A' 1168  
10 A 1000 -150 A' 1150  
11 A 982 -38 A' 1020  
12 A 823 -166 A' 989  
13 A 790 -15 A' 805  
14 A 742 -20 A' 762  
15 A 388 -20 A' 408  
16 A 3448 36 A" 3412  
17 A 3130 30 A" 3100  
18 A 3036 13 A" 3023  
19 A 1396 -28 A" 1424  
20 A 1216 112 A" 1104  
21 A 1148 103 A" 1045  
22 A 1087 61 A" 1026  
23 A 1017 77 A" 940  
24 A 875 -9 A" 884  
25 A 810 -20 A" 830  
26 A 385 -11 A" 396  
27 A 258 4 A" 254  
The calculated vibrational frequencies were scaled by 0.9525

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.