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 CHCCH2CH3 (1-Butyne)

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3321 -11 A' 3332  
2 A' 3021 33 A' 2988  
3 A' 2936   A'    
4 A' 2925   A'    
5 A' 2047 -69 A' 2116  
6 A' 1478 8 A' 1470  
7 A' 1456 10 A' 1446  
8 A' 1386 1 A' 1385  
9 A' 1315 -7 A' 1322  
10 A' 1063 -7 A' 1070  
11 A' 1003 -5 A' 1008  
12 A' 822 -18 A' 840  
13 A' 528 -106 A' 634  
14 A' 448 -61 A' 509  
15 A' 171 -26 A' 197  
16 A" 3030 42 A" 2988  
17 A" 2968 29 A" 2939  
18 A" 1470 8 A" 1462  
19 A" 1252 -9 A" 1261  
20 A" 1078 -12 A" 1090  
21 A" 765 -17 A" 782  
22 A" 502 -128 A" 630  
23 A" 314 -30 A" 344  
24 A" 204 -9 A" 213  
The calculated vibrational frequencies were scaled by 0.9422

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.