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)

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3132 50 Ag 3082  
2 A 3041 36 Ag 3005  
3 A 3020 36 Ag 2984  
4 A 3001 155 Ag 2846  
5 A 2922 1280 Ag 1642  
6 A 1597 155 Ag 1442  
7 A 1457 41 Ag 1416  
8 A 1419 85 Ag 1334  
9 A 1348 68 Ag 1280  
10 A 1282 95 Ag 1187  
11 A 1211 186 Ag 1025  
12 A 1058 134 Ag 924  
13 A 1009 607 Ag 402  
14 A 972 621 Ag 351  
15 A 910 -1995 Au 2905 mode number reassigned in CCCBDB
16 A 839 -373 Au 1212 mode number reassigned in CCCBDB
17 A 770 -225 Au 995 mode number reassigned in CCCBDB
18 A 604 -308 Au 912 mode number reassigned in CCCBDB
19 A 394 -380 Au 774 mode number reassigned in CCCBDB
20 A 332 -317 Au 649 mode number reassigned in CCCBDB
21 A 79        
22 A 67        
23 B 3131 220 Bg 2911  
24 B 3040 1760 Bg 1280  
25 B 3019        
26 B 2981 1985 Bg 996 mode number reassigned in CCCBDB
27 B 2926 2013 Bg 913 mode number reassigned in CCCBDB
28 B 1600 986 Bg 614 mode number reassigned in CCCBDB
29 B 1467 1203 Bg 264 mode number reassigned in CCCBDB
30 B 1421 -1659 Bu 3080 mode number reassigned in CCCBDB
31 B 1292 -1703 Bu 2995 mode number reassigned in CCCBDB
32 B 1272 -1703 Bu 2975 mode number reassigned in CCCBDB
33 B 1258 -1577 Bu 2835 mode number reassigned in CCCBDB
34 B 1153 -489 Bu 1642 mode number reassigned in CCCBDB
35 B 977 -468 Bu 1445 mode number reassigned in CCCBDB
36 B 935 -484 Bu 1419 mode number reassigned in CCCBDB
37 B 894        
38 B 837 -409 Bu 1246 mode number reassigned in CCCBDB
39 B 626        
40 B 416        
41 B 201 -351 Bu 552 mode number reassigned in CCCBDB
42 B 90        
The calculated vibrational frequencies were scaled by 0.9663

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.