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)

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3004 31 A1 2973  
2 A1 2920 28 A1 2892  
3 A1 2919 53 A1 2866  
4 A1 2901 35 A1 2866  
5 A1 1473 -7 A1 1480  
6 A1 1458 -5 A1 1463  
7 A1 1448 -2 A1 1450  
8 A1 1376 -3 A1 1379  
9 A1 1319 -27 A1 1346  
10 A1 1127 -17 A1 1144  
11 A1 1030 -6 A1 1036  
12 A1 851 -16 A1 867  
13 A1 386 -15 A1 401  
14 A1 172 -7 A1 179  
15 A2 3002 35 A2 2967  
16 A2 2958 50 A2 2908  
17 A2 1465 3 A2 1462  
18 A2 1293 -53 A2 1346  
19 A2 1231 -38 A2 1269  
20 A2 962 -31 A2 993  
21 A2 736 -30 A2 766  
22 A2 244 34 A2 210  
23 A2 96 -35 A2 131  
24 B1 3003 38 B1 2965  
25 B1 2971 41 B1 2930  
26 B1 2939 9 B1 2930  
27 B1 1463 -6 B1 1469  
28 B1 1289 -14 B1 1303  
29 B1 1175 5 B1 1170  
30 B1 839 -19 B1 858  
31 B1 694 -33 B1 727  
32 B1 234 19 B1 215  
33 B1 110 22 B1 88  
34 B2 3004 39 B2 2965  
35 B2 2919 40 B2 2879  
36 B2 2914 48 B2 2866  
37 B2 1467 -9 B2 1476  
38 B2 1450 -6 B2 1456  
39 B2 1374 -15 B2 1389  
40 B2 1359 -20 B2 1379  
41 B2 1240 -29 B2 1269  
42 B2 1058 -15 B2 1073  
43 B2 1013 -11 B2 1024  
44 B2 906 -4 B2 910  
45 B2 384 -22 B2 406  
The calculated vibrational frequencies were scaled by 0.9503

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.