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 CHOCH(CH3)CH3 (Propanal, 2-methyl-)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3123 149 A' 2974  
2 A' 3118 165 A' 2953  
3 A' 3028 88 A' 2940  
4 A' 2965 89 A' 2876  
5 A' 2777 20 A' 2757  
6 A' 1645 -107 A' 1752  
7 A' 1507 33 A' 1474  
8 A' 1505 56 A' 1449  
9 A' 1402 3 A' 1399  
10 A' 1324 -57 A' 1381  
11 A' 1256 -73 A' 1329  
12 A' 1142 -40 A' 1182  
13 A' 1094 -44 A' 1138  
14 A' 881 -41 A' 922  
15 A' 795 -5 A' 800  
16 A' 481 -151 A' 632  
17 A' 312 -83 A' 395  
18 A' 302 30 A' 272  
19 A' 195 -17 A' 212  
20 A" 3122 132 A" 2990  
21 A" 3117 135 A" 2982  
22 A" 2966 81 A" 2885  
23 A" 1500 33 A" 1467  
24 A" 1498 46 A" 1452  
25 A" 1386 -51 A" 1437  
26 A" 1301 11 A" 1290  
27 A" 1083 -26 A" 1109  
28 A" 945 -20 A" 965  
29 A" 910 -32 A" 942  
30 A" 829 -104 A" 933  
31 A" 285 -66 A" 351  
32 A" 187 -40 A" 227  
33 A" 68 -7 A" 75  
The calculated vibrational frequencies were scaled by 0.9136

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.