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-)

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3023 34 A1 2989  
2 A1 3001 60 A1 2941  
3 A1 2912 1 A1 2911  
4 A1 1662 1 A1 1661  
5 A1 1453 -17 A1 1470  
6 A1 1394 -22 A1 1416  
7 A1 1366 0 A1 1366  
8 A1 1047 -17 A1 1064  
9 A1 787 -14 A1 801  
10 A1 367 -16 A1 383  
11 A2 2948 -22 A2 2970  
12 A2 1423 -36 A2 1459  
13 A2 988 -88 A2 1076  
14 A2 679   A2   assignment questionable (listed as 981)
15 A2 159 -34 A2 193  
16 B1 2951 6 B1 2945  
17 B1 1441 -3 B1 1444  
18 B1 1069 -10 B1 1079  
19 B1 887 -3 B1 890  
20 B1 425 -4 B1 429  
21 B1 200 4 B1 196  
22 B2 3099 13 B2 3086  
23 B2 2999 19 B2 2980  
24 B2 2906 13 B2 2893  
25 B2 1436 -22 B2 1458  
26 B2 1363 -18 B2 1381  
27 B2 1250 -32 B2 1282  
28 B2 951 -92 B2 1043  
29 B2 929 -45 B2 974  
30 B2 425 -5 B2 430  
The calculated vibrational frequencies were scaled by 0.9668

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.