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

Compare vibrational frequencies in CCCBDB for CH3NH2 (methyl amine)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3118 -243 A' 3361  
2 A' 3049 88 A' 2961  
3 A' 2908 88 A' 2820  
4 A' 1650 27 A' 1623  
5 A' 1482 9 A' 1473  
6 A' 1409 -21 A' 1430  
7 A' 1140 10 A' 1130  
8 A' 1005 -39 A' 1044  
9 A' 848 68 A' 780  
10 A" 3280 -147 A" 3427  
11 A" 3092 107 A" 2985  
12 A" 1495 10 A" 1485  
13 A" 1326 -9 A" 1335  
14 A" 918   A"   1195 assignment questionable
15 A" 311 43 A" 268  
The calculated vibrational frequencies were scaled by 0.8789

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.