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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CISD/cc-pVTZ
Scale factor How many Source
Molecules Vibrations
0.930 ± 0.122 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 2373 2367 0.998 2 2
AlH aluminum monohydride 1 Σ 1692 1682 0.994 3 3
CH Methylidyne 1 Σ 2873 2861 0.996 4 4
SiH Silylidyne 1 Σ 2054 2043 0.994 5 5
NH Imidogen 1 Σ 3323 3283 0.988 6 6
PH phosphorus monohydride 1 Σ 2387 2364 0.990 7 7
OH Hydroxyl radical 1 Σ 3820 3738 0.978 8 8
HS Mercapto radical 1 Σ 2734 2696 0.986 9 9
CS carbon monosulfide 1 Σ 1359 1285 0.946 10 10
HF Hydrogen fluoride 1 Σ 4258 4138 0.972 11 11
HCl Hydrogen chloride 1 Σ 3053 2991 0.980 12 12
BH2 boron dihydride 2 A1 1028 954 0.928 13 13
AlH2 aluminum dihydride 1 A1 1864 1770 0.950 14 14
    2 A1 774 760 0.981 14 15
    3 B2 1897 1807 0.952 14 16
SiH2 silicon dihydride 1 A1 2095 1996 0.953 15 17
    2 A1 1044 999 0.957 15 18
    3 B2 2091 1993 0.953 15 19
NH2 Amino radical 1 A1 3436 3219 0.937 16 20
    2 A1 1578 1497 0.949 16 21
    3 B2 3525 3301 0.937 16 22
PH2 Phosphino radical 1 A1 2427 2310 0.952 17 23
    2 A1 1149 1102 0.959 17 24
H2O Water 1 A1 3934 3657 0.930 18 25
    2 A1 1690 1595 0.944 18 26
    3 B2 4033 3756 0.931 18 27
HO2 Hydroperoxy radical 1 A' 3841 3436 0.895 19 28
    2 A' 1511 1392 0.921 19 29
    3 A' 1231 1098 0.892 19 30
H2S Hydrogen sulfide 1 A1 2770 2615 0.944 20 31
    2 A1 1236 1183 0.957 20 32
    3 B2 2783 2626 0.944 20 33
BH3 boron trihydride 2 A2" 1172 1148 0.979 21 34
    3 E' 2719 2602 0.957 21 35
    4 E' 1236 1197 0.968 21 36
AlH3 aluminum trihydride 1 A1' 1960 1900 0.969 22 37
    2 A2" 726 698 0.961 22 38
    3 E' 1964 1883 0.959 22 39
    4 E' 801 783 0.978 22 40
SiH3 Silyl radical 1 A1 2245 2136 0.951 23 41
    2 A1 798 728 0.913 23 42
    3 E 2278 2185 0.959 23 43
    4 E 956 922 0.964 23 44
NH3 Ammonia 1 A1 3550 3337 0.940 24 45
    2 A1 1110 950 0.856 24 46
    3 E 3673 3444 0.938 24 47
    4 E 1715 1627 0.949 24 48
PH3 Phosphine 1 A1 2463 2323 0.943 25 49
    2 A1 1041 992 0.953 25 50
    3 E 2469 2328 0.943 25 51
    4 E 1169 1118 0.956 25 52
CH4 Methane 1 A1 3080 2917 0.947 26 53
    2 E 1596 1534 0.961 26 54
    3 T2 3197 3019 0.944 26 55
    4 T2 1371 1306 0.953 26 56
SiH4 Silane 1 A1 2282 2187 0.958 27 57
    2 E 1000 975 0.975 27 58
    3 T2 2286 2191 0.958 27 59
    4 T2 951 914 0.961 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