return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

LSDA/6-31G

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1       -2953 A1   2953  
2       -2775 A1   2775  
3       -1459 A1   1459  
4       -1444 A1   1444  
5       -1186 A1   1186  
6       -828 A1   828  
7       -367 A1   367  
8       -2977 A2   2977  
9       -1453 A2   1453  
10       -1046 A2   1046  
11       -255 A2   255  
12       -2981 E   2981  
13       -2953 E   2953  
14       -2776 E   2776  
15       -1471 E   1471  
16       -1444 E   1444  
17       -1409 E   1409  
18       -1275 E   1275  
19       -1103 E   1103  
20       -1043 E   1043  
21       -424 E   424  
22       -281 E   281  
The calculated vibrational frequencies were scaled by 0.9797

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.