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-)

B1B95/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3031 42 A1 2989  
2 A1 3013 72 A1 2941  
3 A1 2907 -4 A1 2911  
4 A1 1677 16 A1 1661  
5 A1 1472 2 A1 1470  
6 A1 1417 1 A1 1416  
7 A1 1390 24 A1 1366  
8 A1 1059 -5 A1 1064  
9 A1 797 -4 A1 801  
10 A1 363 -20 A1 383  
11 A2 2963 -7 A2 2970  
12 A2 1444 -15 A2 1459  
13 A2 1000 -76 A2 1076  
14 A2 681   A2   assignment questionable (listed as 981)
15 A2 159 -34 A2 193  
16 B1 2966 21 B1 2945  
17 B1 1459 15 B1 1444  
18 B1 1089 10 B1 1079  
19 B1 913 23 B1 890  
20 B1 423 -6 B1 429  
21 B1 193 -3 B1 196  
22 B2 3116 30 B2 3086  
23 B2 3011 31 B2 2980  
24 B2 2902 9 B2 2893  
25 B2 1455 -3 B2 1458  
26 B2 1382 1 B2 1381  
27 B2 1275 -7 B2 1282  
28 B2 964 -79 B2 1043  
29 B2 945 -29 B2 974  
30 B2 423 -7 B2 430  
The calculated vibrational frequencies were scaled by 0.9537

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.