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)

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3121 39 Ag 3082  
2 A 3041 36 Ag 3005  
3 A 3025 41 Ag 2984  
4 A 2986 140 Ag 2846  
5 A 2913 1271 Ag 1642  
6 A 1677 235 Ag 1442  
7 A 1439 23 Ag 1416  
8 A 1405 71 Ag 1334  
9 A 1322 42 Ag 1280  
10 A 1274 87 Ag 1187  
11 A 1200 175 Ag 1025  
12 A 1053 129 Ag 924  
13 A 1011 609 Ag 402  
14 A 993 642 Ag 351  
15 A 917 -1988 Au 2905 mode number reassigned in CCCBDB
16 A 903 -309 Au 1212 mode number reassigned in CCCBDB
17 A 753 -242 Au 995 mode number reassigned in CCCBDB
18 A 611 -301 Au 912 mode number reassigned in CCCBDB
19 A 397 -377 Au 774 mode number reassigned in CCCBDB
20 A 331 -318 Au 649 mode number reassigned in CCCBDB
21 A 96        
22 A 70        
23 B 3121 210 Bg 2911  
24 B 3041 1761 Bg 1280  
25 B 3024        
26 B 2970 1974 Bg 996 mode number reassigned in CCCBDB
27 B 2917 2004 Bg 913 mode number reassigned in CCCBDB
28 B 1680 1066 Bg 614 mode number reassigned in CCCBDB
29 B 1451 1187 Bg 264 mode number reassigned in CCCBDB
30 B 1406 -1674 Bu 3080 mode number reassigned in CCCBDB
31 B 1281 -1714 Bu 2995 mode number reassigned in CCCBDB
32 B 1265 -1710 Bu 2975 mode number reassigned in CCCBDB
33 B 1222 -1613 Bu 2835 mode number reassigned in CCCBDB
34 B 1139 -503 Bu 1642 mode number reassigned in CCCBDB
35 B 996 -449 Bu 1445 mode number reassigned in CCCBDB
36 B 929 -490 Bu 1419 mode number reassigned in CCCBDB
37 B 905        
38 B 903 -343 Bu 1246 mode number reassigned in CCCBDB
39 B 635        
40 B 417        
41 B 204 -348 Bu 552 mode number reassigned in CCCBDB
42 B 110        
The calculated vibrational frequencies were scaled by 0.9548

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.