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 C9H8 (Indene)

MP2/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3094 -57 A' 3151  
2 A' 3071 -61 A' 3132  
3 A' 3067 -14 A' 3081  
4 A' 3054 -21 A' 3075  
5 A' 3043 -21 A' 3064  
6 A' 3038 -14 A' 3052  
7 A' 2915 10 A' 2905  
8 A' 1581 -34 A' 1615  
9 A' 1557 -35 A' 1592  
10 A' 1522 -36 A' 1558  
11 A' 1431 -37 A' 1469  
12 A' 1421 -41 A' 1462  
13 A' 1402 -3 A' 1404  
14 A' 1385 21 A' 1364  
15 A' 1314 -1 A' 1316  
16 A' 1258 -31 A' 1289  
17 A' 1200 -28 A' 1228  
18 A' 1181 -25 A' 1206  
19 A' 1131 -37 A' 1168  
20 A' 1124 -30 A' 1154  
21 A' 1083 -28 A' 1111  
22 A' 1037 -33 A' 1069  
23 A' 992 -28 A' 1020  
24 A' 927 -20 A' 947  
25 A' 821 -41 A' 862  
26 A' 799 -35 A' 834  
27 A' 700 -31 A' 731  
28 A' 566 -26 A' 592  
29 A' 510 -24 A' 534  
30 A' 361 -19 A' 380  
31 A" 2959 41 A" 2919  
32 A" 1086 -39 A" 1125  
33 A" 893 -79 A" 972  
34 A" 855 -88 A" 943  
35 A" 835 -91 A" 926  
36 A" 819 -98 A" 917  
37 A" 790 -64 A" 854  
38 A" 698 -68 A" 766  
39 A" 661 -57 A" 718  
40 A" 496 -194 A" 690  
41 A" 418 -131 A" 549  
42 A" 364 -51 A" 415  
43 A" 342 -46 A" 388  
44 A" 190 -16 A" 206  
45 A" 175 -14 A" 189  
The calculated vibrational frequencies were scaled by 0.9365

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.