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 C5H6 (1,3-Cyclopentadiene)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3111 20 A1 3091  
2 A' 3097 22 A1 3075  
3 A' 3079 193 A1 2886  
4 A' 3070 1570 A1 1500  
5 A' 2904 1526 A1 1378  
6 A' 1517 152 A1 1365  
7 A' 1462 356 A1 1106  
8 A' 1424 430 A1 994  
9 A' 1351 436 A1 915  
10 A' 1275 473 A1 802  
11 A' 1243 143 A2 1100  
12 A' 1100 159 A2 941  
13 A' 1092 392 A2 700  
14 A' 971 455 A2 516  
15 A' 951 -1949 B1 2900  
16 A' 889 -36 B1 925  
17 A' 790 -101 B1 891  
18 A' 786 122 B1 664  
19 A" 2960 2610 B1 350  
20 A" 1067 -2038 B2 3105  
21 A" 927 -2116 B2 3043  
22 A" 805 -775 B2 1580  
23 A" 715 -577 B2 1292  
24 A" 614 -625 B2 1239  
25 A" 603 -487 B2 1090  
26 A" 448 -511 B2 959  
27 A" 313 -492 B2 805  
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.