National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH2C(CH3)CH3 (1-Propene, 2-methyl-)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3103 114 A1 2989  
2 A1 3019 78 A1 2941  
3 A1 2935 24 A1 2911  
4 A1 1680 19 A1 1661  
5 A1 1481 11 A1 1470  
6 A1 1399 -17 A1 1416  
7 A1 1374 8 A1 1366  
8 A1 1028 -36 A1 1064  
9 A1 769 -32 A1 801  
10 A1 331 -52 A1 383  
11 A2 3069 99 A2 2970  
12 A2 1469 10 A2 1459  
13 A2 981 -95 A2 1076  
14 A2 680   A2   assignment questionable (listed as 981)
15 A2 129 -64 A2 193  
16 B1 3070 125 B1 2945  
17 B1 1475 31 B1 1444  
18 B1 1057 -22 B1 1079  
19 B1 872 -18 B1 890  
20 B1 391 -38 B1 429  
21 B1 153 -43 B1 196  
22 B2 3155 69 B2 3086  
23 B2 3101 121 B2 2980  
24 B2 2934 41 B2 2893  
25 B2 1478 20 B2 1458  
26 B2 1382 1 B2 1381  
27 B2 1247 -35 B2 1282  
28 B2 929 -114 B2 1043  
29 B2 927 -47 B2 974  
30 B2 385 -45 B2 430  
The calculated vibrational frequencies were scaled by 0.883

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.