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 C5H10 (Cyclopropane, 1,1-dimethyl-)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2993 A1 2993  
2   -2950 A1 2950  
3   -2982 A1 2982  
4   -1470 A1 1470  
5   -1460 A1 1460  
6   -1385 A1 1385  
7   -1335 A1 1335  
8   -1042 A1 1042  
9   -1007 A1 1007  
10   -928 A1 928  
11   -678 A1 678  
12   -356 A1 356  
13   -3061 A2 3061  
14   -2950 A2 2950  
15   -1465 A2 1465  
16   -1056 A2 1056  
17   -1011 A2 1011  
18   -961 A2 961  
19   -326 A2 326  
20     A2    
21   -2985 B1 2985 B1 and B2 switched
22   -2950 B1 2950 B1 and B2 switched
23   -1465 B1 1465 B1 and B2 switched
24   -1430 B1 1430 B1 and B2 switched
25   -1127 B1 1127 B1 and B2 switched
26   -976 B1 976 B1 and B2 switched
27   -830 B1 830 B1 and B2 switched
28   -326 B1 326 B1 and B2 switched
29     B1   B1 and B2 switched
30   -3075 B2 3075 B1 and B2 switched
31   -2950 B2 2950 B1 and B2 switched
32   -2890 B2 2890 B1 and B2 switched
33   -1465 B2 1465 B1 and B2 switched
34   -1380 B2 1380 B1 and B2 switched
35   -1310 B2 1310 B1 and B2 switched
36   -970 B2 970 B1 and B2 switched
37   -842 B2 842 B1 and B2 switched
38   -766 B2 766 B1 and B2 switched
39   -392 B2 392 B1 and B2 switched
The calculated vibrational frequencies were scaled by 0.936

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.