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/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3150 68 Ag 3082  
2 A 3066 61 Ag 3005  
3 A 3054 70 Ag 2984  
4 A 3013 167 Ag 2846  
5 A 2956 1314 Ag 1642  
6 A 1590 148 Ag 1442  
7 A 1482 66 Ag 1416  
8 A 1408 74 Ag 1334  
9 A 1343 63 Ag 1280  
10 A 1246 59 Ag 1187  
11 A 1190 165 Ag 1025  
12 A 1034 110 Ag 924  
13 A 1010 608 Ag 402  
14 A 987 636 Ag 351  
15 A 896 -2009 Au 2905 mode number reassigned in CCCBDB
16 A 868 -344 Au 1212 mode number reassigned in CCCBDB
17 A 742 -253 Au 995 mode number reassigned in CCCBDB
18 A 580 -332 Au 912 mode number reassigned in CCCBDB
19 A 375 -399 Au 774 mode number reassigned in CCCBDB
20 A 315 -334 Au 649 mode number reassigned in CCCBDB
21 A 78        
22 A 59        
23 B 3150 239 Bg 2911  
24 B 3058 1778 Bg 1280  
25 B 3052        
26 B 3013 2017 Bg 996 mode number reassigned in CCCBDB
27 B 2960 2047 Bg 913 mode number reassigned in CCCBDB
28 B 1591 977 Bg 614 mode number reassigned in CCCBDB
29 B 1498 1234 Bg 264 mode number reassigned in CCCBDB
30 B 1402 -1678 Bu 3080 mode number reassigned in CCCBDB
31 B 1271 -1724 Bu 2995 mode number reassigned in CCCBDB
32 B 1254 -1721 Bu 2975 mode number reassigned in CCCBDB
33 B 1228 -1607 Bu 2835 mode number reassigned in CCCBDB
34 B 1122 -520 Bu 1642 mode number reassigned in CCCBDB
35 B 992 -453 Bu 1445 mode number reassigned in CCCBDB
36 B 918 -501 Bu 1419 mode number reassigned in CCCBDB
37 B 879        
38 B 868 -378 Bu 1246 mode number reassigned in CCCBDB
39 B 606        
40 B 387        
41 B 194 -358 Bu 552 mode number reassigned in CCCBDB
42 B 89        
The calculated vibrational frequencies were scaled by 0.8719

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.