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 C5H6S (Thiophene, 3-methyl-)

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3111 0 A' 3111  
2 A' 3100 -4 A' 3104  
3 A' 3068 6 A' 3062  
4 A' 3016 45 A' 2971  
5 A' 2918 -5 A' 2923  
6 A' 1495 -48 A' 1543  
7 A' 1455 8 A' 1447  
8 A' 1379 -28 A' 1407  
9 A' 1363 -22 A' 1385  
10 A' 1351 -22 A' 1373  
11 A' 1202 -32 A' 1234  
12 A' 1140 -14 A' 1154  
13 A' 1056 -24 A' 1080  
14 A' 971 -22 A' 993  
15 A' 904 -27 A' 931  
16 A' 852 -5 A' 857  
17 A' 821 -9 A' 830  
18 A' 636 -23 A' 659  
19 A' 519 -23 A' 542  
20 A' 300 -29 A' 329  
21 A" 3000 55 A" 2945  
22 A" 1442 -10 A" 1452  
23 A" 998 -38 A" 1036  
24 A" 741 -133 A" 874  
25 A" 672 -90 A" 762  
26 A" 587 -98 A" 685  
27 A" 429 -165 A" 594  
28 A" 404 -60 A" 464  
29 A" 212 -26 A" 238  
30 A" 80   A"    
The calculated vibrational frequencies were scaled by 0.9528

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.