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)

MP2/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3123 41 Ag 3082  
2 A 3034 29 Ag 3005  
3 A 3023 39 Ag 2984  
4 A 2987 141 Ag 2846  
5 A 2914 1272 Ag 1642  
6 A 1611 169 Ag 1442  
7 A 1419 3 Ag 1416  
8 A 1385 51 Ag 1334  
9 A 1295 15 Ag 1280  
10 A 1258 71 Ag 1187  
11 A 1185 160 Ag 1025  
12 A 1036 112 Ag 924  
13 A 1006 604 Ag 402  
14 A 988 637 Ag 351  
15 A 908 -1997 Au 2905 mode number reassigned in CCCBDB
16 A 896 -316 Au 1212 mode number reassigned in CCCBDB
17 A 747 -248 Au 995 mode number reassigned in CCCBDB
18 A 610 -302 Au 912 mode number reassigned in CCCBDB
19 A 396 -378 Au 774 mode number reassigned in CCCBDB
20 A 331 -318 Au 649 mode number reassigned in CCCBDB
21 A 92        
22 A 71        
23 B 3123 212 Bg 2911  
24 B 3034 1754 Bg 1280  
25 B 3023        
26 B 2970 1974 Bg 996 mode number reassigned in CCCBDB
27 B 2921 2008 Bg 913 mode number reassigned in CCCBDB
28 B 1614 1000 Bg 614 mode number reassigned in CCCBDB
29 B 1433 1169 Bg 264 mode number reassigned in CCCBDB
30 B 1387 -1693 Bu 3080 mode number reassigned in CCCBDB
31 B 1264 -1731 Bu 2995 mode number reassigned in CCCBDB
32 B 1248 -1727 Bu 2975 mode number reassigned in CCCBDB
33 B 1202 -1633 Bu 2835 mode number reassigned in CCCBDB
34 B 1127 -515 Bu 1642 mode number reassigned in CCCBDB
35 B 991 -454 Bu 1445 mode number reassigned in CCCBDB
36 B 918 -501 Bu 1419 mode number reassigned in CCCBDB
37 B 897        
38 B 895 -351 Bu 1246 mode number reassigned in CCCBDB
39 B 634        
40 B 409        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 106        
The calculated vibrational frequencies were scaled by 0.9445

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.