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-)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3036 47 A1 2989  
2 A1 3016 75 A1 2941  
3 A1 2909 -2 A1 2911  
4 A1 1674 13 A1 1661  
5 A1 1478 8 A1 1470  
6 A1 1421 5 A1 1416  
7 A1 1398 32 A1 1366  
8 A1 1065 1 A1 1064  
9 A1 796 -5 A1 801  
10 A1 369 -14 A1 383  
11 A2 2964 -6 A2 2970  
12 A2 1451 -8 A2 1459  
13 A2 1005 -71 A2 1076  
14 A2 683   A2   assignment questionable (listed as 981)
15 A2 159 -34 A2 193  
16 B1 2967 22 B1 2945  
17 B1 1467 23 B1 1444  
18 B1 1094 15 B1 1079  
19 B1 914 24 B1 890  
20 B1 427 -2 B1 429  
21 B1 194 -2 B1 196  
22 B2 3120 34 B2 3086  
23 B2 3013 33 B2 2980  
24 B2 2904 11 B2 2893  
25 B2 1462 4 B2 1458  
26 B2 1389 8 B2 1381  
27 B2 1277 -5 B2 1282  
28 B2 967 -76 B2 1043  
29 B2 949 -25 B2 974  
30 B2 425 -5 B2 430  
The calculated vibrational frequencies were scaled by 0.9577

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.