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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.975 ± 0.021 30 61 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 2351 2367 1.007 2 2
AlH aluminum monohydride 1 Σ 1681 1682 1.001 3 3
CH Methylidyne 1 Σ 2835 2861 1.009 4 4
    1 Σ 3109 3145 1.011 4 5
C2 Carbon diatomic 1 Σg 1846 1855 1.005 5 6
SiH Silylidyne 1 Σ 2032 2043 1.005 6 7
Si2 Silicon diatomic 1 Σg 543 511 0.942 7 8
NH Imidogen 1 Σ 3266 3283 1.005 8 9
    1 Σ 3323 3314 0.997 8 10
PH phosphorus monohydride 1 Σ 2373 2415 1.018 9 11
OH Hydroxyl radical 1 Σ 3740 3738 0.999 10 12
HS Mercapto radical 1 Σ 2687 2696 1.003 11 13
CS carbon monosulfide 1 Σ 1269 1285 1.012 12 14
HF Hydrogen fluoride 1 Σ 4181 4138 0.990 13 15
F2 Fluorine diatomic 1 Σg 920 917 0.997 14 16
HCl Hydrogen chloride 1 Σ 3001 2991 0.997 15 17
CCl carbon monochloride 1 Σ 866 877 1.012 16 18
BH2 boron dihydride 2 A1 1018 954 0.937 17 19
AlH2 aluminum dihydride 1 A1 1847 1770 0.958 18 20
    2 A1 766 760 0.993 18 21
    3 B2 1883 1807 0.959 18 22
SiH2 silicon dihydride 1 A1 2064 1996 0.967 19 23
    2 A1 1023 999 0.977 19 24
    3 B2 2063 1993 0.966 19 25
NH2 Amino radical 1 A1 3365 3219 0.957 20 26
    2 A1 1558 1497 0.961 20 27
    3 B2 3457 3301 0.955 20 28
PH2 Phosphino radical 1 A1 2386 2310 0.968 21 29
    2 A1 1125 1102 0.980 21 30
H2O Water 1 A1 3841 3657 0.952 22 31
    2 A1 1668 1595 0.956 22 32
    3 B2 3945 3756 0.952 22 33
H2S Hydrogen sulfide 1 A1 2717 2615 0.962 23 34
    2 A1 1204 1183 0.982 23 35
    3 B2 2733 2626 0.961 23 36
BH3 boron trihydride 2 A2" 1160 1148 0.989 24 37
    3 E' 2698 2602 0.964 24 38
    4 E' 1223 1197 0.979 24 39
AlH3 aluminum trihydride 1 A1' 1940 1900 0.979 25 40
    2 A2" 718 698 0.972 25 41
    3 E' 1947 1883 0.967 25 42
    4 E' 792 783 0.989 25 43
SiH3 Silyl radical 1 A1 2218 2136 0.963 26 44
    2 A1 774 728 0.940 26 45
    3 E 2253 2185 0.970 26 46
    4 E 940 922 0.981 26 47
NH3 Ammonia 1 A1 3471 3337 0.961 27 48
    2 A1 1112 950 0.854 27 49
    3 E 3596 3444 0.958 27 50
    4 E 1688 1627 0.964 27 51
PH3 Phosphine 1 A1 2412 2323 0.963 28 52
    2 A1 1018 992 0.974 28 53
    3 E 2421 2328 0.962 28 54
    4 E 1142 1118 0.979 28 55
CH4 Methane 1 A1 3036 2917 0.961 29 56
    2 E 1570 1534 0.977 29 57
    3 T2 3155 3019 0.957 29 58
    4 T2 1343 1306 0.972 29 59
SiH4 Silane 1 A1 2251 2187 0.971 30 60
    2 E 987 975 0.988 30 61
    3 T2 2259 2191 0.970 30 62
    4 T2 933 914 0.980 30 63

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 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