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
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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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III.B.3.b. (XIII.C.2.)

Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at ROHF/6-311G**

Scale factor How many Source
Molecules Vibrations
0.913 ± 0.048 12 37 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
C2H5 Ethyl radical 1 A' 3271 3033 0.927 1 1
    2 A' 3191 2842 0.891 1 2
    5 A' 1587 1440 0.907 1 3
    6 A' 1524 1366 0.896 1 4
    7 A' 1107 1138 1.028 1 5
    9 A' 529 528 0.997 1 6
    10 A" 3369 3112 0.924 1 7
    11 A" 3223 2987 0.927 1 8
    12 A" 1605 1440 0.897 1 9
    13 A" 1299 1175 0.904 1 10
CH2OH Hydroxymethyl radical 1 A 4189 3650 0.871 2 11
    4 A 1609 1459 0.907 2 12
    5 A 1473 1334 0.906 2 13
    6 A 1276 1176 0.922 2 14
    7 A 1154 1048 0.908 2 15
    8 A 901 482 0.535 2 16
    9 A 416 234 0.563 2 17
C2H3 vinyl 1 A' 3378 3141 0.930 3 18
    2 A' 3336 2953 0.885 3 19
    3 A' 3250 2912 0.896 3 20
    5 A' 1505 1360 0.903 3 21
    7 A' 826 674 0.816 3 22
    8 A" 1052 895 0.851 3 23
    9 A" 964 857 0.889 3 24
BN boron nitride 1 Σ 1792 1520 0.848 4 25
NO Nitric oxide 1 Σ 2279 1904 0.836 5 26
BO boron monoxide 1 Σ 2108 1885 0.894 6 27
BeH beryllium monohydride 1 Σ 2135 2061 0.965 7 28
HSe Selenium monohydride 1 Σ 2563 2400 0.936 8 29
AlN Aluminum nitride 1 Σ 730 747 1.023 9 30

How do we calculate the scaling factor?

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

20
15
10
5
0
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency