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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2994 5 A1 2989  
2 A1 2968 27 A1 2941  
3 A1 2871 -40 A1 2911  
4 A1 1669 8 A1 1661  
5 A1 1487 17 A1 1470  
6 A1 1435 19 A1 1416  
7 A1 1413 47 A1 1366  
8 A1 1075 11 A1 1064  
9 A1 774 -27 A1 801  
10 A1 368 -15 A1 383  
11 A2 2923 -47 A2 2970  
12 A2 1465 6 A2 1459  
13 A2 1017 -59 A2 1076  
14 A2 696   A2   assignment questionable (listed as 981)
15 A2 146 -47 A2 193  
16 B1 2929 -16 B1 2945  
17 B1 1478 34 B1 1444  
18 B1 1115 36 B1 1079  
19 B1 981 91 B1 890  
20 B1 438 9 B1 429  
21 B1 191 -5 B1 196  
22 B2 3080 -6 B2 3086  
23 B2 2964 -16 B2 2980  
24 B2 2866 -27 B2 2893  
25 B2 1473 15 B2 1458  
26 B2 1412 31 B2 1381  
27 B2 1285 3 B2 1282  
28 B2 975 -68 B2 1043  
29 B2 953 -21 B2 974  
30 B2 426 -4 B2 430  
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.