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

How do we calculate the scaling factor? 2015 08 03 12:34

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.

40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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