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 C4H6O2 (2,3-Butanedione)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3115 97 Ag 3018  
2 A 3109 179 Ag 2930  
3 A 2955 1236 Ag 1719  
4 A 1594 170 Ag 1424  
5 A 1479 113 Ag 1366  
6 A 1463 189 Ag 1274  
7 A 1330 326 Ag 1004  
8 A 1111 426 Ag 685  
9 A 922 308 Ag 614  
10 A 918 549 Ag 369  
11 A 603 -2387 Au 2990  
12 A 470 -951 Au 1421  
13 A 288 -823 Au 1111  
14 A 281 -58 Au 339  
15 A 117        
16 A 42 -6 Au 48  
17 B 3115 137 Bg 2978  
18 B 3109 1685 Bg 1424  
19 B 2955 1846 Bg 1109  
20 B 1606 1068 Bg 538  
21 B 1480 1240 Bg 240  
22 B 1461 -1550 Bu 3011  
23 B 1328 -1598 Bu 2926  
24 B 1023 -695 Bu 1718  
25 B 979 -442 Bu 1421  
26 B 864 -489 Bu 1353  
27 B 542 -569 Bu 1111  
28 B 463 -464 Bu 927  
29 B 175 -359 Bu 534  
30 B 93 -157 Bu 250  
The calculated vibrational frequencies were scaled by 0.9136

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.