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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-31+G**
Scale factor How many Source
Molecules Vibrations
0.960 ± 0.026 33 68 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4505 4401 0.977 1 1
LiH Lithium Hydride 1 Σ 1375 1405 1.022 2 2
NaH sodium hydride 1 Σ 1138 1172 1.030 3 3
BeH beryllium monohydride 1 Σ 2092 2061 0.985 4 4
MgH magnesium monohydride 1 Σ 1469 1493 1.016 5 5
BH Boron monohydride 1 Σ 2411 2367 0.981 6 6
AlH aluminum monohydride 1 Σ 1713 1682 0.982 7 7
CH Methylidyne 1 Σ 2875 2861 0.995 8 8
SiH Silylidyne 1 Σ 2071 2043 0.986 9 9
NH Imidogen 1 Σ 3289 3283 0.998 10 10
PH phosphorus monohydride 1 Σ 2383 2364 0.992 11 11
OH Hydroxyl radical 1 Σ 3747 3738 0.997 12 12
HS Mercapto radical 1 Σ 2728 2696 0.988 13 13
CS carbon monosulfide 1 Σ 1281 1285 1.003 14 14
HF Hydrogen fluoride 1 Σ 4127 4138 1.003 15 15
HCl Hydrogen chloride 1 Σ 3048 2991 0.981 16 16
BeH2 beryllium dihydride 2 Σu 2291 2159 0.943 17 17
    3 Πu 716 698 0.975 17 18
MgH2 magnesium dihydride 2 Σu 1617 1572 0.972 18 19
    3 Πu 446 440 0.986 18 20
BH2 boron dihydride 2 A1 1060 954 0.899 19 21
AlH2 aluminum dihydride 1 A1 1875 1770 0.944 20 22
    2 A1 788 760 0.964 20 23
    3 B2 1915 1807 0.943 20 24
SiH2 silicon dihydride 1 A1 2107 1996 0.947 21 25
    2 A1 1046 999 0.955 21 26
    3 B2 2110 1993 0.944 21 27
NH2 Amino radical 1 A1 3397 3219 0.948 22 28
    2 A1 1551 1497 0.965 22 29
    3 B2 3509 3301 0.941 22 30
PH2 Phosphino radical 1 A1 2425 2310 0.953 23 31
    2 A1 1160 1102 0.950 23 32
H2O Water 1 A1 3856 3657 0.949 24 33
    2 A1 1640 1595 0.973 24 34
    3 B2 3987 3756 0.942 24 35
NaOH sodium hydroxide 1 Σ 3992 3637 0.911 25 36
    2 Σ 549 540 0.984 25 37
    3 Π 320 300 0.937 25 38
H2S Hydrogen sulfide 1 A1 2766 2615 0.945 26 39
    2 A1 1256 1183 0.942 26 40
    3 B2 2790 2626 0.941 26 41
BH3 boron trihydride 2 A2" 1189 1148 0.965 27 42
    3 E' 2763 2602 0.942 27 43
    4 E' 1250 1197 0.958 27 44
AlH3 aluminum trihydride 1 A1' 1966 1900 0.967 28 45
    2 A2" 724 698 0.963 28 46
    3 E' 1979 1883 0.951 28 47
    4 E' 812 783 0.964 28 48
SiH3 Silyl radical 1 A1 2268 2136 0.942 29 49
    2 A1 799 728 0.911 29 50
    3 E 2305 2185 0.948 29 51
    4 E 964 922 0.956 29 52
NH3 Ammonia 1 A1 3525 3337 0.947 30 53
    2 A1 1075 950 0.884 30 54
    3 E 3679 3444 0.936 30 55
    4 E 1705 1627 0.954 30 56
PH3 Phosphine 1 A1 2459 2323 0.945 31 57
    2 A1 1061 992 0.935 31 58
    3 E 2473 2328 0.941 31 59
    4 E 1153 1118 0.969 31 60
CH4 Methane 1 A1 3083 2917 0.946 32 61
    2 E 1585 1534 0.968 32 62
    3 T2 3212 3019 0.940 32 63
    4 T2 1389 1306 0.941 32 64
SiH4 Silane 1 A1 2299 2187 0.951 33 65
    2 E 997 975 0.978 33 66
    3 T2 2309 2191 0.949 33 67
    4 T2 956 914 0.956 33 68

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