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
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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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/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3453 118 A' 3335  
2 A' 2955 43 A' 2912  
3 A' 2911 56 A' 2855  
4 A' 2814 12 A' 2802  
5 A' 1519 23 A' 1496  
6 A' 1498 2 A' 1496  
7 A' 1473 69 A' 1404  
8 A' 1257 12 A' 1245  
9 A' 1169 14 A' 1155  
10 A' 900 -30 A' 930  
11 A' 597        
12 A' 359 -24 A' 383  
13 A' 222 -8 A' 230  
14 A" 2954 -13 A" 2967  
15 A" 2908 -59 A" 2967  
16 A" 2808 6 A" 2802  
17 A" 1516 50 A" 1466  
18 A" 1495 29 A" 1466  
19 A" 1484 80 A" 1404  
20 A" 1452   A"   1155 questionable assignment?
21 A" 1166 87 A" 1079  
22 A" 1102 78 A" 1024  
23 A" 1038   A"   724 questionable assignment?
24 A" 200 -57 A" 257  
The calculated vibrational frequencies were scaled by 0.9029

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.