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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD/cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.947 ± 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 4383 4401 1.004 1 1
BH Boron monohydride 1 Σ 2351 2367 1.007 2 2
AlH aluminum monohydride 1 Σ 1671 1682 1.007 3 3
CH Methylidyne 1 Σ 2827 2861 1.012 4 4
SiH Silylidyne 1 Σ 2032 2043 1.005 5 5
NH Imidogen 1 Σ 3219 3283 1.020 6 6
PH phosphorus monohydride 1 Σ 2356 2364 1.003 7 7
OH Hydroxyl radical 1 Σ 3726 3738 1.003 8 8
HS Mercapto radical 1 Σ 2709 2696 0.995 9 9
CS carbon monosulfide 1 Σ 1317 1285 0.975 10 10
HF Hydrogen fluoride 1 Σ 4173 4138 0.992 11 11
HCl Hydrogen chloride 1 Σ 3032 2991 0.987 12 12
BH2 boron dihydride 2 A1 1033 954 0.923 13 13
AlH2 aluminum dihydride 1 A1 1830 1770 0.967 14 14
    2 A1 770 760 0.988 14 15
    3 B2 1867 1807 0.968 14 16
SiH2 silicon dihydride 1 A1 2069 1996 0.965 15 17
    2 A1 1036 999 0.964 15 18
    3 B2 2066 1993 0.965 15 19
NH2 Amino radical 1 A1 3344 3219 0.963 16 20
    2 A1 1571 1497 0.953 16 21
    3 B2 3438 3301 0.960 16 22
PH2 Phosphino radical 1 A1 2397 2310 0.964 17 23
    2 A1 1138 1102 0.968 17 24
H2O Water 1 A1 3371 3657 1.085 18 25
    2 A1 1726 1595 0.924 18 26
    3 B2 3506 3756 1.071 18 27
HO2 Hydroperoxy radical 1 A' 3676 3436 0.935 19 28
    2 A' 1453 1392 0.958 19 29
    3 A' 1133 1098 0.969 19 30
H2S Hydrogen sulfide 1 A1 2743 2615 0.953 20 31
    2 A1 1216 1183 0.972 20 32
    3 B2 2763 2626 0.950 20 33
BH3 boron trihydride 2 A2" 1161 1148 0.989 21 34
    3 E' 2705 2602 0.962 21 35
    4 E' 1216 1197 0.984 21 36
AlH3 aluminum trihydride 1 A1' 1924 1900 0.987 22 37
    2 A2" 725 698 0.963 22 38
    3 E' 1934 1883 0.974 22 39
    4 E' 794 783 0.987 22 40
SiH3 Silyl radical 1 A1 2219 2136 0.962 23 41
    2 A1 782 728 0.931 23 42
    3 E 2254 2185 0.970 23 43
    4 E 940 922 0.981 23 44
NH3 Ammonia 1 A1 3461 3337 0.964 24 45
    2 A1 1178 950 0.807 24 46
    3 E 3586 3444 0.960 24 47
    4 E 1694 1627 0.960 24 48
PH3 Phosphine 1 A1 2427 2323 0.957 25 49
    2 A1 1041 992 0.953 25 50
    3 E 2438 2328 0.955 25 51
    4 E 1152 1118 0.971 25 52
CH4 Methane 1 A1 3054 2917 0.955 26 53
    2 E 1558 1534 0.985 26 54
    3 T2 3186 3019 0.947 26 55
    4 T2 1342 1306 0.973 26 56
SiH4 Silane 1 A1 2251 2187 0.972 27 57
    2 E 983 975 0.992 27 58
    3 T2 2260 2191 0.969 27 59
    4 T2 932 914 0.981 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 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