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
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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-)

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3121 147 A' 2974  
2 A' 3117 164 A' 2953  
3 A' 3025 85 A' 2940  
4 A' 2967 91 A' 2876  
5 A' 2770 13 A' 2757  
6 A' 1625 -127 A' 1752  
7 A' 1524 50 A' 1474  
8 A' 1522 73 A' 1449  
9 A' 1417 18 A' 1399  
10 A' 1329 -52 A' 1381  
11 A' 1263 -66 A' 1329  
12 A' 1145 -37 A' 1182  
13 A' 1095 -43 A' 1138  
14 A' 865 -57 A' 922  
15 A' 787 -13 A' 800  
16 A' 476 -156 A' 632  
17 A' 313 -82 A' 395  
18 A' 303 31 A' 272  
19 A' 193 -19 A' 212  
20 A" 3120 130 A" 2990  
21 A" 3116 134 A" 2982  
22 A" 2967 82 A" 2885  
23 A" 1517 50 A" 1467  
24 A" 1515 63 A" 1452  
25 A" 1401 -36 A" 1437  
26 A" 1310 20 A" 1290  
27 A" 1074 -35 A" 1109  
28 A" 942 -23 A" 965  
29 A" 917 -25 A" 942  
30 A" 824 -109 A" 933  
31 A" 287 -64 A" 351  
32 A" 184 -43 A" 227  
33 A" 68 -7 A" 75  
The calculated vibrational frequencies were scaled by 0.9252

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.