National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2963 10 A1 2953  
2 A1 2817 42 A1 2775  
3 A1 1486 27 A1 1459  
4 A1 1460 16 A1 1444  
5 A1 1170 -16 A1 1186  
6 A1 779 -49 A1 828  
7 A1 304 -63 A1 367  
8 A2 3005 28 A2 2977  
9 A2 1477 25 A2 1453  
10 A2 1050 3 A2 1046  
11 A2 250 -5 A2 255  
12 E 3011 30 E 2981  
13 E 2959 6 E 2953  
14 E 2799 23 E 2776  
15 E 1495 24 E 1471  
16 E 1466 22 E 1444  
17 E 1427 18 E 1409  
18 E 1273 -2 E 1275  
19 E 1098 -5 E 1103  
20 E 1026 -18 E 1043  
21 E 409 -15 E 424  
22 E 240 -41 E 281  
The calculated vibrational frequencies were scaled by 0.962

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.