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)

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3121 39 Ag 3082  
2 A 3043 38 Ag 3005  
3 A 3033 49 Ag 2984  
4 A 3002 156 Ag 2846  
5 A 2929 1287 Ag 1642  
6 A 1661 219 Ag 1442  
7 A 1467 51 Ag 1416  
8 A 1437 103 Ag 1334  
9 A 1318 38 Ag 1280  
10 A 1305 118 Ag 1187  
11 A 1227 202 Ag 1025  
12 A 1072 148 Ag 924  
13 A 1008 606 Ag 402  
14 A 982 631 Ag 351  
15 A 945 -1960 Au 2905 mode number reassigned in CCCBDB
16 A 927 -285 Au 1212 mode number reassigned in CCCBDB
17 A 767 -228 Au 995 mode number reassigned in CCCBDB
18 A 616 -296 Au 912 mode number reassigned in CCCBDB
19 A 413 -361 Au 774 mode number reassigned in CCCBDB
20 A 338 -311 Au 649 mode number reassigned in CCCBDB
21 A 89        
22 A 66        
23 B 3121 210 Bg 2911  
24 B 3043 1763 Bg 1280  
25 B 3032        
26 B 2983 1987 Bg 996 mode number reassigned in CCCBDB
27 B 2935 2022 Bg 913 mode number reassigned in CCCBDB
28 B 1663 1049 Bg 614 mode number reassigned in CCCBDB
29 B 1477 1213 Bg 264 mode number reassigned in CCCBDB
30 B 1441 -1639 Bu 3080 mode number reassigned in CCCBDB
31 B 1311 -1684 Bu 2995 mode number reassigned in CCCBDB
32 B 1286 -1689 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 1010 -435 Bu 1445 mode number reassigned in CCCBDB
36 B 948 -471 Bu 1419 mode number reassigned in CCCBDB
37 B 938        
38 B 904 -342 Bu 1246 mode number reassigned in CCCBDB
39 B 649        
40 B 425        
41 B 218 -334 Bu 552 mode number reassigned in CCCBDB
42 B 100        
The calculated vibrational frequencies were scaled by 0.9567

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.