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)

B3PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3121 39 Ag 3082  
2 A 3036 31 Ag 3005  
3 A 3017 33 Ag 2984  
4 A 2974 128 Ag 2846  
5 A 2895 1253 Ag 1642  
6 A 1659 217 Ag 1442  
7 A 1459 43 Ag 1416  
8 A 1426 92 Ag 1334  
9 A 1328 48 Ag 1280  
10 A 1298 111 Ag 1187  
11 A 1217 192 Ag 1025  
12 A 1073 149 Ag 924  
13 A 1006 604 Ag 402  
14 A 1003 652 Ag 351  
15 A 941 -1964 Au 2905 mode number reassigned in CCCBDB
16 A 926 -286 Au 1212 mode number reassigned in CCCBDB
17 A 774 -221 Au 995 mode number reassigned in CCCBDB
18 A 616 -296 Au 912 mode number reassigned in CCCBDB
19 A 404 -370 Au 774 mode number reassigned in CCCBDB
20 A 340 -309 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 69        
23 B 3121 210 Bg 2911  
24 B 3035 1755 Bg 1280  
25 B 3016        
26 B 2956 1960 Bg 996 mode number reassigned in CCCBDB
27 B 2899 1986 Bg 913 mode number reassigned in CCCBDB
28 B 1662 1048 Bg 614 mode number reassigned in CCCBDB
29 B 1470 1206 Bg 264 mode number reassigned in CCCBDB
30 B 1429 -1651 Bu 3080 mode number reassigned in CCCBDB
31 B 1302 -1693 Bu 2995 mode number reassigned in CCCBDB
32 B 1278 -1697 Bu 2975 mode number reassigned in CCCBDB
33 B 1260 -1575 Bu 2835 mode number reassigned in CCCBDB
34 B 1158 -484 Bu 1642 mode number reassigned in CCCBDB
35 B 1007 -438 Bu 1445 mode number reassigned in CCCBDB
36 B 950 -469 Bu 1419 mode number reassigned in CCCBDB
37 B 937        
38 B 913 -333 Bu 1246 mode number reassigned in CCCBDB
39 B 647        
40 B 427        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 107        
The calculated vibrational frequencies were scaled by 0.9577

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.