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/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3056 -26 Ag 3082  
2 A 2986 -19 Ag 3005  
3 A 2972 -12 Ag 2984  
4 A 2921 75 Ag 2846  
5 A 2858 1216 Ag 1642  
6 A 1691 249 Ag 1442  
7 A 1456 40 Ag 1416  
8 A 1429 95 Ag 1334  
9 A 1360 80 Ag 1280  
10 A 1295 108 Ag 1187  
11 A 1217 192 Ag 1025  
12 A 1068 144 Ag 924  
13 A 1023 621 Ag 402  
14 A 998 647 Ag 351  
15 A 968 -1937 Au 2905 mode number reassigned in CCCBDB
16 A 925 -287 Au 1212 mode number reassigned in CCCBDB
17 A 760 -235 Au 995 mode number reassigned in CCCBDB
18 A 617 -295 Au 912 mode number reassigned in CCCBDB
19 A 405 -369 Au 774 mode number reassigned in CCCBDB
20 A 339 -310 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 73        
23 B 3056 145 Bg 2911  
24 B 2986 1706 Bg 1280  
25 B 2971        
26 B 2904 1908 Bg 996 mode number reassigned in CCCBDB
27 B 2859 1946 Bg 913 mode number reassigned in CCCBDB
28 B 1694 1080 Bg 614 mode number reassigned in CCCBDB
29 B 1467 1203 Bg 264 mode number reassigned in CCCBDB
30 B 1428 -1652 Bu 3080 mode number reassigned in CCCBDB
31 B 1304 -1691 Bu 2995 mode number reassigned in CCCBDB
32 B 1283 -1692 Bu 2975 mode number reassigned in CCCBDB
33 B 1253 -1582 Bu 2835 mode number reassigned in CCCBDB
34 B 1154 -488 Bu 1642 mode number reassigned in CCCBDB
35 B 1031 -414 Bu 1445 mode number reassigned in CCCBDB
36 B 968 -451 Bu 1419 mode number reassigned in CCCBDB
37 B 940        
38 B 898 -348 Bu 1246 mode number reassigned in CCCBDB
39 B 652        
40 B 423        
41 B 210 -342 Bu 552 mode number reassigned in CCCBDB
42 B 107        
The calculated vibrational frequencies were scaled by 0.9026

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.