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)

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3095 13 Ag 3082  
2 A 3017 12 Ag 3005  
3 A 3007 23 Ag 2984  
4 A 2977 131 Ag 2846  
5 A 2904 1262 Ag 1642  
6 A 1646 204 Ag 1442  
7 A 1459 43 Ag 1416  
8 A 1428 94 Ag 1334  
9 A 1314 34 Ag 1280  
10 A 1298 111 Ag 1187  
11 A 1223 198 Ag 1025  
12 A 1068 144 Ag 924  
13 A 1000 598 Ag 402  
14 A 975 624 Ag 351  
15 A 937 -1968 Au 2905 mode number reassigned in CCCBDB
16 A 921 -291 Au 1212 mode number reassigned in CCCBDB
17 A 765 -230 Au 995 mode number reassigned in CCCBDB
18 A 612 -300 Au 912 mode number reassigned in CCCBDB
19 A 413 -361 Au 774 mode number reassigned in CCCBDB
20 A 337 -312 Au 649 mode number reassigned in CCCBDB
21 A 87        
22 A 66        
23 B 3095 184 Bg 2911  
24 B 3016 1736 Bg 1280  
25 B 3005        
26 B 2958 1962 Bg 996 mode number reassigned in CCCBDB
27 B 2910 1997 Bg 913 mode number reassigned in CCCBDB
28 B 1648 1034 Bg 614 mode number reassigned in CCCBDB
29 B 1469 1205 Bg 264 mode number reassigned in CCCBDB
30 B 1431 -1649 Bu 3080 mode number reassigned in CCCBDB
31 B 1304 -1691 Bu 2995 mode number reassigned in CCCBDB
32 B 1282 -1693 Bu 2975 mode number reassigned in CCCBDB
33 B 1255 -1580 Bu 2835 mode number reassigned in CCCBDB
34 B 1148 -494 Bu 1642 mode number reassigned in CCCBDB
35 B 1001 -444 Bu 1445 mode number reassigned in CCCBDB
36 B 943 -476 Bu 1419 mode number reassigned in CCCBDB
37 B 930        
38 B 897 -349 Bu 1246 mode number reassigned in CCCBDB
39 B 646        
40 B 424        
41 B 218 -334 Bu 552 mode number reassigned in CCCBDB
42 B 101        
The calculated vibrational frequencies were scaled by 0.9496

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.