National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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)

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2929 -24 A1 2953  
2 A1 2815 40 A1 2775  
3 A1 1493 34 A1 1459  
4 A1 1466 22 A1 1444  
5 A1 1187 1 A1 1186  
6 A1 778 -50 A1 828  
7 A1 310 -57 A1 367  
8 A2 2962 -15 A2 2977  
9 A2 1481 29 A2 1453  
10 A2 1051 5 A2 1046  
11 A2 215 -40 A2 255  
12 E 2971 -10 E 2981  
13 E 2920 -33 E 2953  
14 E 2801 25 E 2776  
15 E 1496 25 E 1471  
16 E 1477 33 E 1444  
17 E 1433 24 E 1409  
18 E 1296 21 E 1275  
19 E 1102 -1 E 1103  
20 E 1033 -10 E 1043  
21 E 403 -20 E 424  
22 E 225 -56 E 281  
The calculated vibrational frequencies were scaled by 0.9004

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.