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-)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3109 120 A1 2989  
2 A1 3025 84 A1 2941  
3 A1 2938 27 A1 2911  
4 A1 1667 6 A1 1661  
5 A1 1465 -5 A1 1470  
6 A1 1378 -38 A1 1416  
7 A1 1354 -12 A1 1366  
8 A1 1020 -44 A1 1064  
9 A1 780 -21 A1 801  
10 A1 330 -53 A1 383  
11 A2 3070 100 A2 2970  
12 A2 1451 -8 A2 1459  
13 A2 972 -104 A2 1076  
14 A2 675   A2   assignment questionable (listed as 981)
15 A2 139 -54 A2 193  
16 B1 3071 126 B1 2945  
17 B1 1457 13 B1 1444  
18 B1 1050 -29 B1 1079  
19 B1 855 -35 B1 890  
20 B1 387 -42 B1 429  
21 B1 161 -35 B1 196  
22 B2 3164 78 B2 3086  
23 B2 3107 127 B2 2980  
24 B2 2937 44 B2 2893  
25 B2 1462 4 B2 1458  
26 B2 1361 -20 B2 1381  
27 B2 1249 -33 B2 1282  
28 B2 926 -117 B2 1043  
29 B2 919 -55 B2 974  
30 B2 382 -48 B2 430  
The calculated vibrational frequencies were scaled by 0.8955

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.