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

Compare vibrational frequencies in CCCBDB for C3H7N (Cyclopropylamine)

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3315 -33 A' 3348  
2 A 3154 54 A' 3100  
3 A 3055 23 A' 3032  
4 A 2956 -19 A' 2975  
5 A 1644 27 A' 1617  
6 A 1449 -7 A' 1456  
7 A 1358 -16 A' 1374  
8 A 1178 -36 A' 1214  
9 A 1134 -34 A' 1168  
10 A 1031 -119 A' 1150  
11 A 971 -49 A' 1020  
12 A 791 -198 A' 989  
13 A 755 -50 A' 805  
14 A 624 -138 A' 762  
15 A 387 -21 A' 408  
16 A 3411 -1 A" 3412  
17 A 3140 40 A" 3100  
18 A 3049 26 A" 3023  
19 A 1425 1 A" 1424  
20 A 1231 127 A" 1104  
21 A 1164 119 A" 1045  
22 A 1104 78 A" 1026  
23 A 1057 117 A" 940  
24 A 858 -26 A" 884  
25 A 818 -12 A" 830  
26 A 392 -4 A" 396  
27 A 275 21 A" 254  
The calculated vibrational frequencies were scaled by 0.9546

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.