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
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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 C5H8 (1,2-Pentadiene)

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3102 61 A' 3041  
2 A 3018 37 A' 2981  
3 A 2988 25 A' 2963  
4 A 2951 39 A' 2912  
5 A 2949 47 A' 2902  
6 A 1983 18 A' 1965  
7 A 1491 28 A' 1463  
8 A 1466 15 A' 1451  
9 A 1429 -13 A' 1442  
10 A 1393 16 A' 1377  
11 A 1320 -23 A' 1343  
12 A 1292 -17 A' 1309  
13 A 1094 -33 A' 1127  
14 A 1045 -26 A' 1071  
15 A 953 -34 A' 987  
16 A 837 -13 A' 850  
17 A 813 -28 A' 841  
18 A 589 -29 A' 618  
19 A 324 -35 A' 359  
20 A 133 -14 A' 147  
21 A 3107 53 A" 3054  
22 A 3104 127 A" 2977  
23 A 3035 98 A" 2937  
24 A 1485 22 A" 1463  
25 A 1225 -36 A" 1261  
26 A 1056 -29 A" 1085  
27 A 971 -31 A" 1002  
28 A 857 -18 A" 875  
29 A 756 -25 A" 781  
30 A 489 -41 A" 530  
31 A 302 -38 A" 340  
32 A 218   A"    
33 A 82 -21 A" 103  
The calculated vibrational frequencies were scaled by 0.883

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.