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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at ROHF/cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.861 ± 0.160 30 53 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
CH Methylidyne 1 Σ 3047 2733 0.897 1 1
SiH Silylidyne 1 Σ 2114 1971 0.932 2 2
NH Imidogen 1 Σ 3516 3126 0.889 3 3
PH phosphorus monohydride 1 Σ 2481 2276 0.917 4 4
CP Carbon monophosphide 1 Σ 1444 1226 0.849 5 5
OH Hydroxyl radical 1 Σ 4025 3570 0.887 6 6
HS Mercapto radical 1 Σ 2837 2599 0.916 7 7
BS boron sulfide 1 Σ 1268 1167 0.921 8 8
SO Sulfur monoxide 1 Σ 1317 1138 0.864 9 9
AlS Aluminum sulfide 1 Σ 668 610 0.913 10 10
S2 Sulfur diatomic 1 Σg 811 720 0.888 11 11
CF Fluoromethylidyne 1 Σ 1383 1286 0.930 12 12
NF nitrogen fluoride 1 Σ 1239 1123 0.907 13 13
SiF silicon monofluoride 1 Σ 866 848 0.979 14 14
PF phosphorus monofluoride 1 Σ 873 838 0.960 15 15
CCl carbon monochloride 1 Σ 867 866 0.999 16 16
ClO Monochlorine monoxide 1 Σ 836 843 1.007 17 17
SiCl Clorosilylidyne 1 Σ 517 531 1.028 18 18
BH2 boron dihydride 2 A1 1115 954 0.856 19 19
AlH2 aluminum dihydride 1 A1 1918 1770 0.923 20 20
    2 A1 822 760 0.925 20 21
    3 B2 1930 1807 0.936 20 22
PH2 Phosphino radical 1 A1 2509 2310 0.921 21 23
    2 A1 1216 1102 0.906 21 24
HCO Formyl radical 1 A' 2952 2434 0.825 22 25
    2 A' 2145 1868 0.871 22 26
    3 A' 1240 1081 0.872 22 27
HO2 Hydroperoxy radical 1 A' 4051 3436 0.848 23 28
    2 A' 1601 1392 0.870 23 29
    3 A' 1230 1098 0.892 23 30
NF2 Difluoroamino radical 1 A1 1247 1075 0.862 24 31
    2 A1 664 573 0.864 24 32
    3 B2 1152 942 0.818 24 33
OClO Chlorine dioxide 1 A1 1027 946 0.921 25 34
    2 A1 497 448 0.900 25 35
    3 B2 1222 1110 0.909 25 36
ClS2 Sulfur chloride 1 A' 578 662 1.146 26 37
    2 A' 517 450 0.870 26 38
    3 A' 235 196 0.834 26 39
SiH3 Silyl radical 1 A1 2290 2136 0.933 27 40
    2 A1 888 728 0.820 27 41
    3 E 2308 2185 0.947 27 42
    4 E 1004 922 0.918 27 43
CF3 Trifluoromethyl radical 1 A1 1206 1089 0.903 28 44
    2 A1 760 701 0.922 28 45
    3 E 1424 1260 0.885 28 46
    4 E 556 509 0.915 28 47
C3H3 Propargyl radical 1 A1 3635 3322 0.914 29 48
    6 B1 751 687 0.915 29 49
    7 B1 481 490 1.020 29 50

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.

40 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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