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)

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3050 -32 Ag 3082  
2 A 2980 -25 Ag 3005  
3 A 2968 -16 Ag 2984  
4 A 2921 75 Ag 2846  
5 A 2861 1219 Ag 1642  
6 A 1679 237 Ag 1442  
7 A 1457 41 Ag 1416  
8 A 1427 93 Ag 1334  
9 A 1361 81 Ag 1280  
10 A 1295 108 Ag 1187  
11 A 1220 195 Ag 1025  
12 A 1069 145 Ag 924  
13 A 1023 621 Ag 402  
14 A 1001 650 Ag 351  
15 A 967 -1938 Au 2905 mode number reassigned in CCCBDB
16 A 926 -286 Au 1212 mode number reassigned in CCCBDB
17 A 764 -231 Au 995 mode number reassigned in CCCBDB
18 A 620 -292 Au 912 mode number reassigned in CCCBDB
19 A 406 -368 Au 774 mode number reassigned in CCCBDB
20 A 340 -309 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 74        
23 B 3049 138 Bg 2911  
24 B 2980 1700 Bg 1280  
25 B 2967        
26 B 2903 1907 Bg 996 mode number reassigned in CCCBDB
27 B 2861 1948 Bg 913 mode number reassigned in CCCBDB
28 B 1682 1068 Bg 614 mode number reassigned in CCCBDB
29 B 1468 1204 Bg 264 mode number reassigned in CCCBDB
30 B 1425 -1655 Bu 3080 mode number reassigned in CCCBDB
31 B 1304 -1691 Bu 2995 mode number reassigned in CCCBDB
32 B 1285 -1690 Bu 2975 mode number reassigned in CCCBDB
33 B 1255 -1580 Bu 2835 mode number reassigned in CCCBDB
34 B 1155 -487 Bu 1642 mode number reassigned in CCCBDB
35 B 1031 -414 Bu 1445 mode number reassigned in CCCBDB
36 B 967 -452 Bu 1419 mode number reassigned in CCCBDB
37 B 941        
38 B 898 -348 Bu 1246 mode number reassigned in CCCBDB
39 B 655        
40 B 425        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 110        
The calculated vibrational frequencies were scaled by 0.9085

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.