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)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3130 48 Ag 3082  
2 A 3038 33 Ag 3005  
3 A 3025 41 Ag 2984  
4 A 2983 137 Ag 2846  
5 A 2910 1268 Ag 1642  
6 A 1614 172 Ag 1442  
7 A 1430 14 Ag 1416  
8 A 1399 65 Ag 1334  
9 A 1312 32 Ag 1280  
10 A 1262 75 Ag 1187  
11 A 1190 165 Ag 1025  
12 A 1042 118 Ag 924  
13 A 1010 608 Ag 402  
14 A 966 615 Ag 351  
15 A 914 -1991 Au 2905 mode number reassigned in CCCBDB
16 A 869 -343 Au 1212 mode number reassigned in CCCBDB
17 A 747 -248 Au 995 mode number reassigned in CCCBDB
18 A 601 -311 Au 912 mode number reassigned in CCCBDB
19 A 398 -376 Au 774 mode number reassigned in CCCBDB
20 A 333 -316 Au 649 mode number reassigned in CCCBDB
21 A 93        
22 A 72        
23 B 3130 219 Bg 2911  
24 B 3038 1758 Bg 1280  
25 B 3025        
26 B 2965 1969 Bg 996 mode number reassigned in CCCBDB
27 B 2917 2004 Bg 913 mode number reassigned in CCCBDB
28 B 1617 1003 Bg 614 mode number reassigned in CCCBDB
29 B 1440 1176 Bg 264 mode number reassigned in CCCBDB
30 B 1401 -1679 Bu 3080 mode number reassigned in CCCBDB
31 B 1268 -1727 Bu 2995 mode number reassigned in CCCBDB
32 B 1251 -1724 Bu 2975 mode number reassigned in CCCBDB
33 B 1215 -1620 Bu 2835 mode number reassigned in CCCBDB
34 B 1135 -507 Bu 1642 mode number reassigned in CCCBDB
35 B 968 -477 Bu 1445 mode number reassigned in CCCBDB
36 B 924 -495 Bu 1419 mode number reassigned in CCCBDB
37 B 901        
38 B 869 -377 Bu 1246 mode number reassigned in CCCBDB
39 B 624        
40 B 414        
41 B 208 -344 Bu 552 mode number reassigned in CCCBDB
42 B 109        
The calculated vibrational frequencies were scaled by 0.9406

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.