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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at ROHF/6-31G*
Scale factor How many Source
Molecules Vibrations
0.907 ± 0.031 41 76 cccbdb
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Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
BeH beryllium monohydride 1 Σ 2168 2061 0.951 1 1
MgH magnesium monohydride 1 Σ 1577 1493 0.947 2 2
CH Methylidyne 1 Σ 3066 2861 0.933 3 3
SiH Silylidyne 1 Σ 2182 2043 0.936 4 4
NH Imidogen 1 Σ 3568 3283 0.920 5 5
SiN Silicon nitride 1 Σ 1319 1151 0.873 6 6
PH phosphorus monohydride 1 Σ 2551 2364 0.927 7 7
CP Carbon monophosphide 1 Σ 1453 1240 0.853 8 8
OH Hydroxyl radical 1 Σ 4013 3738 0.931 9 9
LiO lithium oxide 1 Σ 888 815 0.917 10 10
BO boron monoxide 1 Σ 2112 1885 0.892 11 11
NaO sodium monoxide 1 Σ 525 492 0.938 12 12
HS Mercapto radical 1 Σ 2899 2696 0.930 13 13
BS boron sulfide 1 Σ 1269 1180 0.930 14 14
AlS Aluminum sulfide 1 Σ 681 617 0.906 15 15
S2 Sulfur diatomic 1 Σg 819 726 0.887 16 16
BeF Beryllium monofluoride 1 Σ 1318 1247 0.947 17 17
CF Fluoromethylidyne 1 Σ 1410 1308 0.927 18 18
NF nitrogen fluoride 1 Σ 1266 1141 0.902 19 19
MgF Magnesium monofluoride 1 Σ 779 712 0.914 20 20
SiF silicon monofluoride 1 Σ 919 857 0.932 21 21
PF phosphorus monofluoride 1 Σ 912 847 0.929 22 22
BeCl beryllium monochloride 1 Σ 856 847 0.990 23 23
CCl carbon monochloride 1 Σ 872 877 1.006 24 24
ClO Monochlorine monoxide 1 Σ 869 854 0.982 25 25
MgCl magnesium monochloride 1 Σ 459 462 1.006 26 26
SiCl Clorosilylidyne 1 Σ 532 536 1.008 27 27
PCl phosphorus chloride 1 Σ 557 551 0.989 28 28
BH2 boron dihydride 2 A1 1150 954 0.829 29 29
AlH2 aluminum dihydride 1 A1 1970 1770 0.899 30 30
    2 A1 821 760 0.926 30 31
    3 B2 1984 1807 0.911 30 32
NH2 Amino radical 1 A1 3623 3219 0.888 31 33
    2 A1 1715 1497 0.873 31 34
    3 B2 3725 3301 0.886 31 35
PH2 Phosphino radical 1 A1 2582 2310 0.895 32 36
    2 A1 1258 1102 0.876 32 37
BeOH beryllium hydroxide 2 A' 1303 1246 0.956 33 38
HCO Formyl radical 1 A' 3010 2434 0.809 34 39
    2 A' 2155 1868 0.867 34 40
    3 A' 1273 1081 0.849 34 41
HO2 Hydroperoxy radical 1 A' 4021 3436 0.854 35 42
    2 A' 1625 1392 0.856 35 43
    3 A' 1250 1098 0.878 35 44
NF2 Difluoroamino radical 1 A1 1270 1075 0.846 36 45
    2 A1 653 573 0.877 36 46
    3 B2 1193 942 0.790 36 47
OClO Chlorine dioxide 1 A1 1070 946 0.883 37 48
    2 A1 508 448 0.882 37 49
    3 B2 1275 1110 0.870 37 50
ClS2 Sulfur chloride 1 A' 598 662 1.106 38 51
    2 A' 528 450 0.852 38 52
    3 A' 241 196 0.812 38 53
SiH3 Silyl radical 1 A1 2362 2136 0.904 39 54
    2 A1 899 728 0.810 39 55
    3 E 2381 2185 0.918 39 56
    4 E 1017 922 0.907 39 57
CF3 Trifluoromethyl radical 1 A1 1220 1089 0.892 40 58
    2 A1 759 701 0.924 40 59
    3 E 1442 1260 0.874 40 60
    4 E 550 509 0.924 40 61
C3H3 Propargyl radical 1 A1 3664 3322 0.907 41 62
    6 B1 755 687 0.911 41 63
    7 B1 483 490 1.014 41 64
C3H5 Allyl radical 1 A1 3422 3114 0.910 42 65
    2 A1 3337 3048 0.914 42 66
    4 A1 1648 1488 0.903 42 67
    5 A1 1342 1245 0.928 42 68
    6 A1 1075 1066 0.991 42 69
    7 A1 451 427 0.946 42 70
    9 A2 572 549 0.959 42 71
    10 B1 1035 968 0.935 42 72
    11 B1 800 802 1.002 42 73
    12 B1 547 518 0.946 42 74
    13 B2 3418 3105 0.908 42 75
    14 B2 3324 3016 0.907 42 76
    15 B2 1638 1463 0.893 42 77
    16 B2 1538 1389 0.903 42 78
    17 B2 1252 1182 0.944 42 79

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