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/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3156 74 Ag 3082  
2 A 3077 72 Ag 3005  
3 A 3058 74 Ag 2984  
4 A 3020 174 Ag 2846  
5 A 2961 1319 Ag 1642  
6 A 1656 214 Ag 1442  
7 A 1463 47 Ag 1416  
8 A 1400 66 Ag 1334  
9 A 1326 46 Ag 1280  
10 A 1252 65 Ag 1187  
11 A 1181 156 Ag 1025  
12 A 1035 111 Ag 924  
13 A 1001 599 Ag 402  
14 A 984 633 Ag 351  
15 A 897 -2008 Au 2905 mode number reassigned in CCCBDB
16 A 886 -326 Au 1212 mode number reassigned in CCCBDB
17 A 742 -253 Au 995 mode number reassigned in CCCBDB
18 A 586 -326 Au 912 mode number reassigned in CCCBDB
19 A 378 -396 Au 774 mode number reassigned in CCCBDB
20 A 316 -333 Au 649 mode number reassigned in CCCBDB
21 A 80        
22 A 60        
23 B 3156 245 Bg 2911  
24 B 3066 1786 Bg 1280  
25 B 3056        
26 B 3019 2023 Bg 996 mode number reassigned in CCCBDB
27 B 2968 2055 Bg 913 mode number reassigned in CCCBDB
28 B 1659 1045 Bg 614 mode number reassigned in CCCBDB
29 B 1480 1216 Bg 264 mode number reassigned in CCCBDB
30 B 1399 -1681 Bu 3080 mode number reassigned in CCCBDB
31 B 1262 -1733 Bu 2995 mode number reassigned in CCCBDB
32 B 1253 -1722 Bu 2975 mode number reassigned in CCCBDB
33 B 1220 -1615 Bu 2835 mode number reassigned in CCCBDB
34 B 1117 -525 Bu 1642 mode number reassigned in CCCBDB
35 B 990 -455 Bu 1445 mode number reassigned in CCCBDB
36 B 917 -502 Bu 1419 mode number reassigned in CCCBDB
37 B 887        
38 B 882 -364 Bu 1246 mode number reassigned in CCCBDB
39 B 613        
40 B 393        
41 B 194 -358 Bu 552 mode number reassigned in CCCBDB
42 B 93        
The calculated vibrational frequencies were scaled by 0.885

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.