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)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3072 -10 Ag 3082  
2 A 3000 -5 Ag 3005  
3 A 2982 -2 Ag 2984  
4 A 2924 78 Ag 2846  
5 A 2859 1217 Ag 1642  
6 A 1685 243 Ag 1442  
7 A 1485 69 Ag 1416  
8 A 1453 119 Ag 1334  
9 A 1369 89 Ag 1280  
10 A 1321 134 Ag 1187  
11 A 1241 216 Ag 1025  
12 A 1093 169 Ag 924  
13 A 1043 641 Ag 402  
14 A 1005 654 Ag 351  
15 A 1002 -1903 Au 2905 mode number reassigned in CCCBDB
16 A 941 -271 Au 1212 mode number reassigned in CCCBDB
17 A 785 -210 Au 995 mode number reassigned in CCCBDB
18 A 625 -287 Au 912 mode number reassigned in CCCBDB
19 A 414 -360 Au 774 mode number reassigned in CCCBDB
20 A 345 -304 Au 649 mode number reassigned in CCCBDB
21 A 90        
22 A 70        
23 B 3072 161 Bg 2911  
24 B 3000 1720 Bg 1280  
25 B 2982        
26 B 2905 1909 Bg 996 mode number reassigned in CCCBDB
27 B 2860 1947 Bg 913 mode number reassigned in CCCBDB
28 B 1688 1074 Bg 614 mode number reassigned in CCCBDB
29 B 1494 1230 Bg 264 mode number reassigned in CCCBDB
30 B 1455 -1625 Bu 3080 mode number reassigned in CCCBDB
31 B 1328 -1667 Bu 2995 mode number reassigned in CCCBDB
32 B 1302 -1673 Bu 2975 mode number reassigned in CCCBDB
33 B 1296 -1539 Bu 2835 mode number reassigned in CCCBDB
34 B 1179 -463 Bu 1642 mode number reassigned in CCCBDB
35 B 1052 -393 Bu 1445 mode number reassigned in CCCBDB
36 B 1004 -415 Bu 1419 mode number reassigned in CCCBDB
37 B 969        
38 B 908 -338 Bu 1246 mode number reassigned in CCCBDB
39 B 666        
40 B 435        
41 B 214 -338 Bu 552 mode number reassigned in CCCBDB
42 B 104        
The calculated vibrational frequencies were scaled by 0.9029

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.