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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.941 ± 0.119 27 60 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4411 4401 0.998 1 1
BH Boron monohydride 1 Σ 2361 2367 1.003 2 2
AlH aluminum monohydride 1 Σ 1688 1682 0.997 3 3
CH Methylidyne 1 Σ 2853 2861 1.003 4 4
SiH Silylidyne 1 Σ 2044 2043 0.999 5 5
NH Imidogen 1 Σ 3295 3283 0.996 6 6
PH phosphorus monohydride 1 Σ 2371 2364 0.997 7 7
OH Hydroxyl radical 1 Σ 3777 3738 0.990 8 8
HS Mercapto radical 1 Σ 2707 2696 0.996 9 9
CS carbon monosulfide 1 Σ 1325 1285 0.970 10 10
HF Hydrogen fluoride 1 Σ 4214 4138 0.982 11 11
HCl Hydrogen chloride 1 Σ 3017 2991 0.991 12 12
BH2 boron dihydride 2 A1 1023 954 0.932 13 13
AlH2 aluminum dihydride 1 A1 1856 1770 0.954 14 14
    2 A1 770 760 0.987 14 15
    3 B2 1890 1807 0.956 14 16
SiH2 silicon dihydride 1 A1 2075 1996 0.962 15 17
    2 A1 1034 999 0.966 15 18
    3 B2 2072 1993 0.962 15 19
NH2 Amino radical 1 A1 3396 3219 0.948 16 20
    2 A1 1567 1497 0.955 16 21
    3 B2 3487 3301 0.947 16 22
PH2 Phosphino radical 1 A1 2403 2310 0.961 17 23
    2 A1 1137 1102 0.969 17 24
H2O Water 1 A1 3877 3657 0.943 18 25
    2 A1 1679 1595 0.950 18 26
    3 B2 3980 3756 0.944 18 27
HO2 Hydroperoxy radical 1 A' 3721 3436 0.923 19 28
    2 A' 1467 1392 0.949 19 29
    3 A' 1170 1098 0.938 19 30
H2S Hydrogen sulfide 1 A1 2737 2615 0.955 20 31
    2 A1 1219 1183 0.970 20 32
    3 B2 2752 2626 0.954 20 33
BH3 boron trihydride 2 A2" 1165 1148 0.985 21 34
    3 E' 2705 2602 0.962 21 35
    4 E' 1229 1197 0.974 21 36
AlH3 aluminum trihydride 1 A1' 1947 1900 0.976 22 37
    2 A2" 721 698 0.968 22 38
    3 E' 1952 1883 0.965 22 39
    4 E' 795 783 0.985 22 40
SiH3 Silyl radical 1 A1 2228 2136 0.959 23 41
    2 A1 785 728 0.927 23 42
    3 E 2261 2185 0.966 23 43
    4 E 947 922 0.973 23 44
NH3 Ammonia 1 A1 3502 3337 0.953 24 45
    2 A1 1109 950 0.856 24 46
    3 E 3626 3444 0.950 24 47
    4 E 1700 1627 0.957 24 48
PH3 Phosphine 1 A1 2430 2323 0.956 25 49
    2 A1 1030 992 0.963 25 50
    3 E 2437 2328 0.955 25 51
    4 E 1154 1118 0.969 25 52
CH4 Methane 1 A1 3050 2917 0.956 26 53
    2 E 1581 1534 0.970 26 54
    3 T2 3167 3019 0.953 26 55
    4 T2 1356 1306 0.963 26 56
SiH4 Silane 1 A1 2260 2187 0.968 27 57
    2 E 989 975 0.986 27 58
    3 T2 2266 2191 0.967 27 59
    4 T2 939 914 0.973 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