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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/cc-pVDZ
Scale factor How many Source
Molecules Vibrations
0.979 ± 0.025 26 57 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4382 4401 1.004 1 1
BH Boron monohydride 1 Σ 2342 2367 1.010 2 2
AlH aluminum monohydride 1 Σ 1665 1682 1.010 3 3
CH Methylidyne 1 Σ 2812 2861 1.017 4 4
    1 Σ 3129 3145 1.005 4 5
SiH Silylidyne 1 Σ 2021 2043 1.011 5 6
NH Imidogen 1 Σ 3196 3283 1.027 6 7
    1 Σ 3264 3314 1.015 6 8
PH phosphorus monohydride 1 Σ 2339 2364 1.010 7 9
    1 Σ 2362 2415 1.022 7 10
OH Hydroxyl radical 1 Σ 3701 3738 1.010 8 11
HS Mercapto radical 1 Σ 2693 2696 1.001 9 12
CS carbon monosulfide 1 Σ 1261 1285 1.019 10 13
HF Hydrogen fluoride 1 Σ 4154 4138 0.996 11 14
HCl Hydrogen chloride 1 Σ 3015 2991 0.992 12 15
BH2 boron dihydride 2 A1 1030 954 0.926 13 16
AlH2 aluminum dihydride 1 A1 1823 1770 0.971 14 17
    2 A1 766 760 0.992 14 18
    3 B2 1861 1807 0.971 14 19
SiH2 silicon dihydride 1 A1 2056 1996 0.971 15 20
    2 A1 1029 999 0.971 15 21
    3 B2 2054 1993 0.970 15 22
NH2 Amino radical 1 A1 3318 3219 0.970 16 23
    2 A1 1564 1497 0.957 16 24
    3 B2 3415 3301 0.967 16 25
PH2 Phosphino radical 1 A1 2382 2310 0.970 17 26
    2 A1 1129 1102 0.976 17 27
H2O Water 1 A1 3822 3657 0.957 18 28
    2 A1 1690 1595 0.944 18 29
    3 B2 3928 3756 0.956 18 30
H2S Hydrogen sulfide 1 A1 2727 2615 0.959 19 31
    2 A1 1207 1183 0.980 19 32
    3 B2 2749 2626 0.955 19 33
BH3 boron trihydride 2 A2" 1157 1148 0.991 20 34
    3 E' 2699 2602 0.964 20 35
    4 E' 1212 1197 0.987 20 36
AlH3 aluminum trihydride 1 A1' 1918 1900 0.991 21 37
    2 A2" 722 698 0.966 21 38
    3 E' 1928 1883 0.976 21 39
    4 E' 791 783 0.990 21 40
SiH3 Silyl radical 1 A1 2210 2136 0.967 22 41
    2 A1 775 728 0.939 22 42
    3 E 2246 2185 0.973 22 43
    4 E 934 922 0.987 22 44
NH3 Ammonia 1 A1 3435 3337 0.972 23 45
    2 A1 1181 950 0.805 23 46
    3 E 3562 3444 0.967 23 47
    4 E 1686 1627 0.965 23 48
PH3 Phosphine 1 A1 2412 2323 0.963 24 49
    2 A1 1034 992 0.959 24 50
    3 E 2423 2328 0.961 24 51
    4 E 1143 1118 0.978 24 52
CH4 Methane 1 A1 3041 2917 0.959 25 53
    2 E 1550 1534 0.990 25 54
    3 T2 3176 3019 0.951 25 55
    4 T2 1333 1306 0.980 25 56
SiH4 Silane 1 A1 2242 2187 0.975 26 57
    2 E 978 975 0.997 26 58
    3 T2 2254 2191 0.972 26 59
    4 T2 926 914 0.987 26 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 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