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 C5H12 (Pentane)

PBEPBEultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3005 32 A1 2973  
2 A1 2929 37 A1 2892  
3 A1 2915 49 A1 2866  
4 A1 2896 30 A1 2866  
5 A1 1470 -10 A1 1480  
6 A1 1454 -9 A1 1463  
7 A1 1440 -10 A1 1450  
8 A1 1368 -11 A1 1379  
9 A1 1316 -30 A1 1346  
10 A1 1123 -21 A1 1144  
11 A1 1025 -11 A1 1036  
12 A1 847 -20 A1 867  
13 A1 384 -17 A1 401  
14 A1 169 -10 A1 179  
15 A2 2998 31 A2 2967  
16 A2 2942 34 A2 2908  
17 A2 1458 -4 A2 1462  
18 A2 1282 -64 A2 1346  
19 A2 1220 -49 A2 1269  
20 A2 956 -37 A2 993  
21 A2 737 -29 A2 766  
22 A2 245 35 A2 210  
23 A2 107 -24 A2 131  
24 B1 2999 34 B1 2965  
25 B1 2958 28 B1 2930  
26 B1 2923 -7 B1 2930  
27 B1 1457 -12 B1 1469  
28 B1 1277 -26 B1 1303  
29 B1 1162 -8 B1 1170  
30 B1 833 -25 B1 858  
31 B1 708 -19 B1 727  
32 B1 239 24 B1 215  
33 B1 109 21 B1 88  
34 B2 3005 40 B2 2965  
35 B2 2928 49 B2 2879  
36 B2 2908 42 B2 2866  
37 B2 1464 -12 B2 1476  
38 B2 1443 -13 B2 1456  
39 B2 1365 -24 B2 1389  
40 B2 1350 -29 B2 1379  
41 B2 1238 -31 B2 1269  
42 B2 1049 -24 B2 1073  
43 B2 1008 -16 B2 1024  
44 B2 904 -6 B2 910  
45 B2 378 -28 B2 406  
The calculated vibrational frequencies were scaled by 0.9835

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.