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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CID/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.927 ± 0.122 27 60 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4423 4401 0.995 1 1
BH Boron monohydride 1 Σ 2381 2367 0.994 2 2
AlH aluminum monohydride 1 Σ 1699 1682 0.990 3 3
CH Methylidyne 1 Σ 2891 2861 0.990 4 4
SiH Silylidyne 1 Σ 2065 2043 0.989 5 5
NH Imidogen 1 Σ 3354 3283 0.979 6 6
PH phosphorus monohydride 1 Σ 2394 2364 0.987 7 7
OH Hydroxyl radical 1 Σ 3841 3738 0.973 8 8
HS Mercapto radical 1 Σ 2742 2696 0.983 9 9
CS carbon monosulfide 1 Σ 1379 1285 0.932 10 10
HF Hydrogen fluoride 1 Σ 4279 4138 0.967 11 11
HCl Hydrogen chloride 1 Σ 3060 2991 0.978 12 12
BH2 boron dihydride 2 A1 1031 954 0.925 13 13
AlH2 aluminum dihydride 1 A1 1874 1770 0.944 14 14
    2 A1 777 760 0.978 14 15
    3 B2 1906 1807 0.948 14 16
SiH2 silicon dihydride 1 A1 2102 1996 0.950 15 17
    2 A1 1047 999 0.954 15 18
    3 B2 2099 1993 0.950 15 19
NH2 Amino radical 1 A1 3453 3219 0.932 16 20
    2 A1 1580 1497 0.948 16 21
    3 B2 3544 3301 0.932 16 22
PH2 Phosphino radical 1 A1 2436 2310 0.948 17 23
    2 A1 1152 1102 0.957 17 24
H2O Water 1 A1 3947 3657 0.926 18 25
    2 A1 1691 1595 0.943 18 26
    3 B2 4048 3756 0.928 18 27
HO2 Hydroperoxy radical 1 A' 3856 3436 0.891 19 28
    2 A' 1520 1392 0.916 19 29
    3 A' 1238 1098 0.887 19 30
H2S Hydrogen sulfide 1 A1 2777 2615 0.942 20 31
    2 A1 1237 1183 0.957 20 32
    3 B2 2790 2626 0.941 20 33
BH3 boron trihydride 2 A2" 1173 1148 0.978 21 34
    3 E' 2725 2602 0.955 21 35
    4 E' 1238 1197 0.967 21 36
AlH3 aluminum trihydride 1 A1' 1964 1900 0.967 22 37
    2 A2" 728 698 0.958 22 38
    3 E' 1968 1883 0.957 22 39
    4 E' 803 783 0.976 22 40
SiH3 Silyl radical 1 A1 2250 2136 0.949 23 41
    2 A1 800 728 0.910 23 42
    3 E 2283 2185 0.957 23 43
    4 E 959 922 0.961 23 44
NH3 Ammonia 1 A1 3560 3337 0.937 24 45
    2 A1 1108 950 0.857 24 46
    3 E 3685 3444 0.935 24 47
    4 E 1717 1627 0.948 24 48
PH3 Phosphine 1 A1 2469 2323 0.941 25 49
    2 A1 1042 992 0.952 25 50
    3 E 2476 2328 0.940 25 51
    4 E 1172 1118 0.954 25 52
CH4 Methane 1 A1 3086 2917 0.945 26 53
    2 E 1598 1534 0.960 26 54
    3 T2 3206 3019 0.942 26 55
    4 T2 1372 1306 0.952 26 56
SiH4 Silane 1 A1 2285 2187 0.957 27 57
    2 E 1002 975 0.973 27 58
    3 T2 2290 2191 0.957 27 59
    4 T2 954 914 0.958 27 60

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 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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