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 (2-Hexyne)

B3LYP/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3005 33 A' 2972  
2 A 2997 42 A' 2955  
3 A 2937 6 A' 2931  
4 A 2918 -1 A' 2919  
5 A 2915 12 A' 2903  
6 A 2910 30 A' 2880  
7 A 2253 65 A' 2188  
8 A 1471 9 A' 1462  
9 A 1460 13 A' 1447  
10 A 1452 17 A' 1435  
11 A 1451 1 A' 1450  
12 A 1393 3 A' 1390  
13 A 1383 1 A' 1382  
14 A 1334 -14 A' 1348  
15 A 1272 -10 A' 1282  
16 A 1131 -4 A' 1135  
17 A 1081 -16 A' 1097  
18 A 1031 -5 A' 1036  
19 A 1018 -14 A' 1032  
20 A 867 -26 A' 893  
21 A 734 -5 A' 739  
22 A 467 -11 A' 478  
23 A 325 -34 A' 359  
24 A 269 -3 A' 272  
25 A 95 -20 A' 115  
26 A 3007 35 A" 2972  
27 A 2998 3 A" 2995  
28 A 2979 37 A" 2942  
29 A 2948 11 A" 2937  
30 A 1464 11 A" 1453  
31 A 1451 1 A" 1450  
32 A 1271 -123 A" 1394  
33 A 1215 -16 A" 1231  
34 A 1091 -0 A" 1091  
35 A 1029 -3 A" 1032  
36 A 853 -13 A" 866  
37 A 728 -12 A" 740  
38 A 374 -18 A" 392  
39 A 223 -15 A" 238  
40 A 204 -16 A" 220  
41 A 75 -13 A" 88  
42     A"   free rotor
The calculated vibrational frequencies were scaled by 0.9613

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.