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

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 CH2CHCHClCH3 (1-Butene, 3-chloro-)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3162 74 A 3088  
2 A 3117 100 A 3017  
3 A 3103 92 A 3011  
4 A 3078 88 A 2990  
5 A 3023 49 A 2974  
6 A 3012 45 A 2967  
7 A 2954 27 A 2927  
8 A 1624 -21 A 1645  
9 A 1455 3 A 1452  
10 A 1448 1 A 1447  
11 A 1368 -56 A 1424  
12 A 1353 -22 A 1375  
13 A 1251 -46 A 1297  
14 A 1218 -65 A 1283  
15 A 1165 -68 A 1233  
16 A 1120 -54 A 1174  
17 A 1055 -35 A 1090  
18 A 986 -39 A 1025  
19 A 959 -29 A 988  
20 A 923 -43 A 966  
21 A 881 -50 A 931  
22 A 831 -33 A 864  
23 A 695 -13 A 708  
24 A 604 -21 A 625  
25 A 428 -28 A 456  
26 A 276 -43 A 319  
27 A 265 -40 A 305  
28 A 236 -47 A 283  
29 A 204 -41 A 245  
30 A 88 -4 A 92  
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.