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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3006 17 A1 2989  
2 A1 3000 59 A1 2941  
3 A1 2885 -26 A1 2911  
4 A1 1620 -41 A1 1661  
5 A1 1498 28 A1 1470  
6 A1 1434 18 A1 1416  
7 A1 1418 52 A1 1366  
8 A1 1072 8 A1 1064  
9 A1 775 -26 A1 801  
10 A1 364 -19 A1 383  
11 A2 2966 -4 A2 2970  
12 A2 1455 -4 A2 1459  
13 A2 1004 -72 A2 1076  
14 A2 669   A2   assignment questionable (listed as 981)
15 A2 133 -60 A2 193  
16 B1 2970 25 B1 2945  
17 B1 1467 23 B1 1444  
18 B1 1099 20 B1 1079  
19 B1 747 -143 B1 890  
20 B1 408 -21 B1 429  
21 B1 178 -18 B1 196  
22 B2 3108 22 B2 3086  
23 B2 2997 17 B2 2980  
24 B2 2881 -12 B2 2893  
25 B2 1487 29 B2 1458  
26 B2 1413 32 B2 1381  
27 B2 1277 -5 B2 1282  
28 B2 968 -75 B2 1043  
29 B2 958 -16 B2 974  
30 B2 421 -9 B2 430  
The calculated vibrational frequencies were scaled by 0.976

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.