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 CH3CHCHCH3 (2-Butene, (Z)-)

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3041 8 A1 3033  
2 A 3017 52 A1 2965  
3 A 2918 40 A1 2878  
4 A 1679 10 A1 1669  
5 A 1422 -26 A1 1448  
6 A 1346 -51 A1 1397  
7 A 1232 -29 A1 1261  
8 A 968 -18 A1 986  
9 A 840 -40 A1 880  
10 A 237 -53 A1 290  
11 A 2971 -17 A2 2988  
12 A 1413 -51 A2 1464  
13 A 1007 -30 A2 1037  
14 A 959 79 A2 880  
15 A 377 -19 A2 396  
16 A 123        
17 A 2971 6 B1 2965  
18 A 1418 -30 B1 1448  
19 A 1011 25 B1 986  
20 A 664 -9 B1 673  
21 A 112        
22 A 3022 -11 B2 3033  
23 A 3006 41 B2 2965  
24 A 2916 16 B2 2900  
25 A 1421 -27 B2 1448  
26 A 1375 -45 B2 1420  
27 A 1319 -78 B2 1397  
28 A 1103 -32 B2 1135  
29 A 947 -39 B2 986  
30 A 537 -46 B2 583  
The calculated vibrational frequencies were scaled by 0.9566

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.