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

Compare vibrational frequencies in CCCBDB for N(CH3)3 (Trimethylamine)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2943 -10 A1 2953  
2 A1 2802 27 A1 2775  
3 A1 1469 10 A1 1459  
4 A1 1444 -0 A1 1444  
5 A1 1159 -27 A1 1186  
6 A1 791 -37 A1 828  
7 A1 293 -74 A1 367  
8 A2 2991 14 A2 2977  
9 A2 1459 7 A2 1453  
10 A2 1038 -8 A2 1046  
11 A2 245 -10 A2 255  
12 E 2996 15 E 2981  
13 E 2941 -12 E 2953  
14 E 2786 10 E 2776  
15 E 1479 8 E 1471  
16 E 1449 5 E 1444  
17 E 1410 1 E 1409  
18 E 1274 -1 E 1275  
19 E 1089 -15 E 1103  
20 E 1033 -11 E 1043  
21 E 404 -19 E 424  
22 E 236 -45 E 281  
The calculated vibrational frequencies were scaled by 0.9466

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.