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-)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2989 A1 2989  
2   -2941 A1 2941  
3   -2911 A1 2911  
4   -1661 A1 1661  
5   -1470 A1 1470  
6   -1416 A1 1416  
7   -1366 A1 1366  
8   -1064 A1 1064  
9   -801 A1 801  
10   -383 A1 383  
11   -2970 A2 2970  
12   -1459 A2 1459  
13   -1076 A2 1076  
14     A2   assignment questionable (listed as 981)
15   -193 A2 193  
16   -2945 B1 2945  
17   -1444 B1 1444  
18   -1079 B1 1079  
19   -890 B1 890  
20   -429 B1 429  
21   -196 B1 196  
22   -3086 B2 3086  
23   -2980 B2 2980  
24   -2893 B2 2893  
25   -1458 B2 1458  
26   -1381 B2 1381  
27   -1282 B2 1282  
28   -1043 B2 1043  
29   -974 B2 974  
30   -430 B2 430  
The calculated vibrational frequencies were scaled by 0.974

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.