National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CH3CHCHCH3 (2-Butene, (Z)-)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3039 6 A1 3033  
2 A 3013 48 A1 2965  
3 A 2896 18 A1 2878  
4 A 1624 -45 A1 1669  
5 A 1494 46 A1 1448  
6 A 1429 32 A1 1397  
7 A 1274 13 A1 1261  
8 A 1009 23 A1 986  
9 A 832 -48 A1 880  
10 A 281 -9 A1 290  
11 A 2975 -13 A2 2988  
12 A 1458 -6 A2 1464  
13 A 1039 2 A2 1037  
14 A 901 21 A2 880  
15 A 329 -67 A2 396  
16 A 2976        
17 A 1470 -1495 B1 2965  
18 A 1062 -386 B1 1448  
19 A 669 -317 B1 986  
20 A 77 -596 B1 673  
21 A 3011        
22 A 2996 -37 B2 3033  
23 A 2892 -73 B2 2965  
24 A 1489 -1411 B2 2900  
25 A 1420 -28 B2 1448  
26 A 1388 -32 B2 1420  
27 A 1139 -258 B2 1397  
28 A 961 -174 B2 1135  
29 A 547 -439 B2 986  
30   -583 B2 583  
The calculated vibrational frequencies were scaled by 0.976

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.