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)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3161 79 Ag 3082  
2 A 3080 75 Ag 3005  
3 A 3063 79 Ag 2984  
4 A 3026 180 Ag 2846  
5 A 2965 1323 Ag 1642  
6 A 1655 213 Ag 1442  
7 A 1473 57 Ag 1416  
8 A 1409 75 Ag 1334  
9 A 1332 52 Ag 1280  
10 A 1259 72 Ag 1187  
11 A 1186 161 Ag 1025  
12 A 1037 113 Ag 924  
13 A 998 596 Ag 402  
14 A 981 630 Ag 351  
15 A 899 -2006 Au 2905 mode number reassigned in CCCBDB
16 A 890 -322 Au 1212 mode number reassigned in CCCBDB
17 A 747 -248 Au 995 mode number reassigned in CCCBDB
18 A 586 -326 Au 912 mode number reassigned in CCCBDB
19 A 380 -394 Au 774 mode number reassigned in CCCBDB
20 A 316 -333 Au 649 mode number reassigned in CCCBDB
21 A 79        
22 A 60        
23 B 3161 250 Bg 2911  
24 B 3070 1790 Bg 1280  
25 B 3061        
26 B 3025 2029 Bg 996 mode number reassigned in CCCBDB
27 B 2973 2060 Bg 913 mode number reassigned in CCCBDB
28 B 1657 1043 Bg 614 mode number reassigned in CCCBDB
29 B 1491 1227 Bg 264 mode number reassigned in CCCBDB
30 B 1408 -1672 Bu 3080 mode number reassigned in CCCBDB
31 B 1269 -1726 Bu 2995 mode number reassigned in CCCBDB
32 B 1260 -1715 Bu 2975 mode number reassigned in CCCBDB
33 B 1229 -1606 Bu 2835 mode number reassigned in CCCBDB
34 B 1121 -521 Bu 1642 mode number reassigned in CCCBDB
35 B 993 -452 Bu 1445 mode number reassigned in CCCBDB
36 B 920 -499 Bu 1419 mode number reassigned in CCCBDB
37 B 891        
38 B 881 -365 Bu 1246 mode number reassigned in CCCBDB
39 B 615        
40 B 396        
41 B 196 -356 Bu 552 mode number reassigned in CCCBDB
42 B 93        
The calculated vibrational frequencies were scaled by 0.8924

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.