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
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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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-)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2969 -5 A' 2974  
2 A' 2959 6 A' 2953  
3 A' 2940 -0 A' 2940  
4 A' 2895 19 A' 2876  
5 A' 2824 67 A' 2757  
6 A' 1744 -8 A' 1752  
7 A' 1522 48 A' 1474  
8 A' 1516 67 A' 1449  
9 A' 1438 39 A' 1399  
10 A' 1409 28 A' 1381  
11 A' 1311 -18 A' 1329  
12 A' 1181 -1 A' 1182  
13 A' 1166 28 A' 1138  
14 A' 886 -36 A' 922  
15 A' 813 13 A' 800  
16 A' 519 -113 A' 632  
17 A' 341 -54 A' 395  
18 A' 330 58 A' 272  
19 A' 236 24 A' 212  
20 A" 2957 -33 A" 2990  
21 A" 2945 -37 A" 2982  
22 A" 2892 7 A" 2885  
23 A" 1506 39 A" 1467  
24 A" 1502 50 A" 1452  
25 A" 1419 -18 A" 1437  
26 A" 1331 41 A" 1290  
27 A" 1128 19 A" 1109  
28 A" 975 10 A" 965  
29 A" 958 16 A" 942  
30 A" 928 -5 A" 933  
31 A" 335 -16 A" 351  
32 A" 217 -10 A" 227  
33 A" 75 0 A" 75  
The calculated vibrational frequencies were scaled by 0.9056

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.