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
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IXFeedback
XOlder CCCBDB versions
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XIII Vibrations
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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-)

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3025 51 A' 2974  
2 A' 3013 60 A' 2953  
3 A' 2970 30 A' 2940  
4 A' 2932 56 A' 2876  
5 A' 2732 -25 A' 2757  
6 A' 1784 32 A' 1752  
7 A' 1420 -54 A' 1474  
8 A' 1411 -38 A' 1449  
9 A' 1344 -55 A' 1399  
10 A' 1332 -49 A' 1381  
11 A' 1245 -84 A' 1329  
12 A' 1130 -52 A' 1182  
13 A' 1123 -15 A' 1138  
14 A' 897 -25 A' 922  
15 A' 815 15 A' 800  
16 A' 522 -110 A' 632  
17 A' 324 -71 A' 395  
18 A' 308 36 A' 272  
19 A' 213 1 A' 212  
20 A" 3025 35 A" 2990  
21 A" 3010 28 A" 2982  
22 A" 2930 45 A" 2885  
23 A" 1398 -69 A" 1467  
24 A" 1396 -56 A" 1452  
25 A" 1320 -117 A" 1437  
26 A" 1279 -11 A" 1290  
27 A" 1100 -9 A" 1109  
28 A" 959 -6 A" 965  
29 A" 906 -36 A" 942  
30 A" 882 -51 A" 933  
31 A" 302 -49 A" 351  
32 A" 198 -29 A" 227  
33 A" 63 -12 A" 75  
The calculated vibrational frequencies were scaled by 0.9612

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.