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 CH2C(CH3)CH3 (1-Propene, 2-methyl-)

B3PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3031 42 A1 2989  
2 A1 3015 74 A1 2941  
3 A1 2914 3 A1 2911  
4 A1 1661 -0 A1 1661  
5 A1 1441 -29 A1 1470  
6 A1 1384 -32 A1 1416  
7 A1 1353 -13 A1 1366  
8 A1 1036 -28 A1 1064  
9 A1 793 -8 A1 801  
10 A1 362 -21 A1 383  
11 A2 2966 -4 A2 2970  
12 A2 1411 -48 A2 1459  
13 A2 974 -102 A2 1076  
14 A2 668   A2   assignment questionable (listed as 981)
15 A2 156 -37 A2 193  
16 B1 2968 23 B1 2945  
17 B1 1429 -15 B1 1444  
18 B1 1056 -23 B1 1079  
19 B1 876 -14 B1 890  
20 B1 420 -9 B1 429  
21 B1 198 2 B1 196  
22 B2 3113 27 B2 3086  
23 B2 3014 34 B2 2980  
24 B2 2909 16 B2 2893  
25 B2 1422 -36 B2 1458  
26 B2 1355 -26 B2 1381  
27 B2 1249 -33 B2 1282  
28 B2 945 -98 B2 1043  
29 B2 921 -53 B2 974  
30 B2 418 -12 B2 430  
The calculated vibrational frequencies were scaled by 0.9601

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.