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 CH3NHCH3 (Dimethylamine)

HF/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3422 87 A' 3335  
2 A' 2932 20 A' 2912  
3 A' 2897 42 A' 2855  
4 A' 2811 9 A' 2802  
5 A' 1487 -9 A' 1496  
6 A' 1473 -23 A' 1496  
7 A' 1453 49 A' 1404  
8 A' 1253 8 A' 1245  
9 A' 1178 23 A' 1155  
10 A' 911 -19 A' 930  
11 A' 760        
12 A' 374 -9 A' 383  
13 A' 254 24 A' 230  
14 A" 2930 -37 A" 2967  
15 A" 2894 -73 A" 2967  
16 A" 2805 3 A" 2802  
17 A" 1495 29 A" 1466  
18 A" 1466 -0 A" 1466  
19 A" 1458 54 A" 1404  
20 A" 1423   A"   1155 questionable assignment?
21 A" 1153 74 A" 1079  
22 A" 1081 57 A" 1024  
23 A" 1018   A"   724 questionable assignment?
24 A" 209 -48 A" 257  
The calculated vibrational frequencies were scaled by 0.9101

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.