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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 2861 0.939 1 1
SiH Silylidyne 1 Σ 2114 2043 0.966 2 2
NH Imidogen 1 Σ 3516 3283 0.934 3 3
PH phosphorus monohydride 1 Σ 2481 2364 0.953 4 4
CP Carbon monophosphide 1 Σ 1444 1240 0.859 5 5
OH Hydroxyl radical 1 Σ 4025 3738 0.929 6 6
HS Mercapto radical 1 Σ 2837 2696 0.950 7 7
BS boron sulfide 1 Σ 1268 1180 0.931 8 8
SO Sulfur monoxide 1 Σ 1317 1151 0.874 9 9
AlS Aluminum sulfide 1 Σ 668 617 0.923 10 10
S2 Sulfur diatomic 1 Σg 811 726 0.895 11 11
CF Fluoromethylidyne 1 Σ 1383 1308 0.946 12 12
NF nitrogen fluoride 1 Σ 1239 1141 0.921 13 13
SiF silicon monofluoride 1 Σ 866 857 0.990 14 14
PF phosphorus monofluoride 1 Σ 873 847 0.970 15 15
CCl carbon monochloride 1 Σ 867 877 1.011 16 16
ClO Monochlorine monoxide 1 Σ 837 854 1.020 17 17
SiCl Clorosilylidyne 1 Σ 517 536 1.036 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
NH2 Amino radical 1 A1 3600 3219 0.894 21 23
    2 A1 1664 1497 0.900 21 24
    3 B2 3686 3301 0.895 21 25
PH2 Phosphino radical 1 A1 2509 2310 0.921 22 26
    2 A1 1216 1102 0.906 22 27
HCO Formyl radical 1 A' 2952 2434 0.825 23 28
    2 A' 2145 1868 0.871 23 29
    3 A' 1240 1081 0.872 23 30
HO2 Hydroperoxy radical 1 A' 4051 3436 0.848 24 31
    2 A' 1601 1392 0.870 24 32
    3 A' 1230 1098 0.892 24 33
NF2 Difluoroamino radical 1 A1 1247 1075 0.862 25 34
    2 A1 664 573 0.864 25 35
    3 B2 1152 942 0.818 25 36
OClO Chlorine dioxide 1 A1 1027 946 0.921 26 37
    2 A1 497 448 0.900 26 38
    3 B2 1222 1110 0.909 26 39
ClS2 Sulfur chloride 1 A' 578 662 1.146 27 40
    2 A' 517 450 0.870 27 41
    3 A' 235 196 0.834 27 42
SiH3 Silyl radical 1 A1 2290 2136 0.933 28 43
    2 A1 888 728 0.820 28 44
    3 E 2308 2185 0.947 28 45
    4 E 1004 922 0.918 28 46
CF3 Trifluoromethyl radical 1 A1 1206 1089 0.903 29 47
    2 A1 760 701 0.922 29 48
    3 E 1424 1260 0.885 29 49
    4 E 556 509 0.915 29 50
C3H3 Propargyl radical 1 A1 3635 3322 0.914 30 51
    6 B1 751 687 0.915 30 52
    7 B1 481 490 1.020 30 53

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 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