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 CH2C(CH3)CH3 (1-Propene, 2-methyl-)

BLYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3039 50 A1 2989  
2 A1 3016 75 A1 2941  
3 A1 2932 21 A1 2911  
4 A1 1659 -2 A1 1661  
5 A1 1480 10 A1 1470  
6 A1 1412 -4 A1 1416  
7 A1 1390 24 A1 1366  
8 A1 1058 -6 A1 1064  
9 A1 785 -16 A1 801  
10 A1 371 -12 A1 383  
11 A2 2960 -10 A2 2970  
12 A2 1449 -10 A2 1459  
13 A2 1001 -75 A2 1076  
14 A2 679   A2   assignment questionable (listed as 981)
15 A2 160 -33 A2 193  
16 B1 2963 18 B1 2945  
17 B1 1468 24 B1 1444  
18 B1 1079 -0 B1 1079  
19 B1 865 -25 B1 890  
20 B1 424 -5 B1 429  
21 B1 202 6 B1 196  
22 B2 3113 27 B2 3086  
23 B2 3015 35 B2 2980  
24 B2 2925 32 B2 2893  
25 B2 1464 6 B2 1458  
26 B2 1381 -0 B2 1381  
27 B2 1254 -28 B2 1282  
28 B2 961 -82 B2 1043  
29 B2 935 -39 B2 974  
30 B2 430 0 B2 430  
The calculated vibrational frequencies were scaled by 0.9975

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.