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

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

Compare vibrational frequencies in CCCBDB for C6H10 (1,5-Hexadiene)

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3093 11 Ag 3082  
2 A 3022 17 Ag 3005  
3 A 3010 26 Ag 2984  
4 A 2976 130 Ag 2846  
5 A 2918 1276 Ag 1642  
6 A 1636 194 Ag 1442  
7 A 1503 87 Ag 1416  
8 A 1465 131 Ag 1334  
9 A 1351 71 Ag 1280  
10 A 1320 133 Ag 1187  
11 A 1241 216 Ag 1025  
12 A 1082 158 Ag 924  
13 A 993 591 Ag 402  
14 A 970 619 Ag 351  
15 A 932 -1973 Au 2905 mode number reassigned in CCCBDB
16 A 918 -294 Au 1212 mode number reassigned in CCCBDB
17 A 768 -227 Au 995 mode number reassigned in CCCBDB
18 A 607 -305 Au 912 mode number reassigned in CCCBDB
19 A 419 -355 Au 774 mode number reassigned in CCCBDB
20 A 340 -309 Au 649 mode number reassigned in CCCBDB
21 A 88        
22 A 68        
23 B 3093 182 Bg 2911  
24 B 3022 1742 Bg 1280  
25 B 3009        
26 B 2955 1959 Bg 996 mode number reassigned in CCCBDB
27 B 2924 2011 Bg 913 mode number reassigned in CCCBDB
28 B 1638 1024 Bg 614 mode number reassigned in CCCBDB
29 B 1513 1249 Bg 264 mode number reassigned in CCCBDB
30 B 1468 -1612 Bu 3080 mode number reassigned in CCCBDB
31 B 1327 -1668 Bu 2995 mode number reassigned in CCCBDB
32 B 1306 -1669 Bu 2975 mode number reassigned in CCCBDB
33 B 1281 -1554 Bu 2835 mode number reassigned in CCCBDB
34 B 1164 -478 Bu 1642 mode number reassigned in CCCBDB
35 B 994 -451 Bu 1445 mode number reassigned in CCCBDB
36 B 965 -454 Bu 1419 mode number reassigned in CCCBDB
37 B 920        
38 B 882 -364 Bu 1246 mode number reassigned in CCCBDB
39 B 643        
40 B 429        
41 B 219 -333 Bu 552 mode number reassigned in CCCBDB
42 B 95        
The calculated vibrational frequencies were scaled by 0.9692

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.