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Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)/6-311+G(3df,2p)
Scale factor How many Source
Molecules Vibrations
0.987 ± 0.024 65 85 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
LiH Lithium Hydride 1 Σ 1384 1405 1.015 2 2
Li2 Lithium diatomic 1 Σg 342 351 1.027 3 3
NaH sodium hydride 1 Σ 1137 1172 1.031 4 4
Na2 Sodium diatomic 1 Σg 152 159 1.049 5 5
BeH beryllium monohydride 1 Σ 2031 2061 1.015 6 6
BH Boron monohydride 1 Σ 2347 2367 1.009 7 7
C2 Carbon diatomic 1 Σg 1846 1855 1.005 8 8
SiH Silylidyne 1 Σ 2029 2043 1.007 9 9
NH Imidogen 1 Σ 3289 3283 0.998 10 10
CN Cyano radical 1 Σ 2116 2069 0.978 11 11
N2 Nitrogen diatomic 1 Σg 2343 2359 1.007 12 12
PN Phosphorus mononitride 1 Σ 1335 1337 1.001 13 13
P2 Phosphorus diatomic 1 Σg 778 781 1.004 14 14
OH Hydroxyl radical 1 Σ 3753 3738 0.996 15 15
LiO lithium oxide 1 Σ 793 815 1.027 16 16
BeO beryllium oxide 1 Σ 1463 1457 0.996 17 17
BO boron monoxide 1 Σ 1887 1885 0.999 18 18
CO Carbon monoxide 1 Σ 2163 2170 1.003 19 19
NaO sodium monoxide 1 Σ 504 492 0.976 20 20
MgO magnesium oxide 1 Σ 780 785 1.007 21 21
SiO Silicon monoxide 1 Σ 1222 1242 1.016 22 22
HS Mercapto radical 1 Σ 2687 2696 1.004 23 23
BeS beryllium sulfide 1 Σ 978 998 1.021 24 24
BS boron sulfide 1 Σ 1177 1180 1.003 25 25
CS carbon monosulfide 1 Σ 1282 1285 1.003 26 26
SO Sulfur monoxide 1 Σ 1151 1151 1.000 27 27
MgS magnesium sulfide 1 Σ 519 529 1.018 28 28
AlS Aluminum sulfide 1 Σ 616 617 1.002 29 29
SiS silicon monosulfide 1 Σ 744 750 1.008 30 30
S2 Sulfur diatomic 1 Σg 720 726 1.008 31 31
HF Hydrogen fluoride 1 Σ 4167 4138 0.993 32 32
LiF lithium fluoride 1 Σ 892 911 1.020 33 33
BeF Beryllium monofluoride 1 Σ 1246 1247 1.001 34 34
NF nitrogen fluoride 1 Σ 1154 1141 0.989 35 35
F2 Fluorine diatomic 1 Σg 894 917 1.026 36 36
NaF sodium fluoride 1 Σ 536 536 1.000 37 37
AlF Aluminum monofluoride 1 Σ 773 802 1.038 38 38
SiF silicon monofluoride 1 Σ 827 857 1.037 39 39
SF Monosulfur monofluoride 1 Σ 819 838 1.023 40 40
HCl Hydrogen chloride 1 Σ 2989 2991 1.001 41 41
LiCl lithium chloride 1 Σ 629 643 1.023 42 42
BeCl beryllium monochloride 1 Σ 839 847 1.009 43 43
BCl boron monochloride 1 Σ 843 840 0.997 44 44
CCl carbon monochloride 1 Σ 882 877 0.994 45 45
ClO Monochlorine monoxide 1 Σ 851 854 1.004 46 46
ClF Chlorine monofluoride 1 Σ 766 783 1.023 47 47
NaCl Sodium Chloride 1 Σ 352 365 1.037 48 48
SCl sulfur monochloride 1 Σ 569 577 1.014 49 49
Cl2 Chlorine diatomic 1 Σg 545 560 1.026 50 50
NH3 Ammonia 1 A1 3493 3337 0.955 51 51
    2 A1 1060 950 0.897 51 52
    3 E 3620 3444 0.951 51 53
    4 E 1676 1627 0.971 51 54
B2H6 Diborane 1 Ag 2619 2524 0.964 52 55
    2 Ag 2186 2104 0.962 52 56
    3 Ag 1208 1180 0.977 52 57
    4 Ag 817 794 0.971 52 58
    5 Au 854 833 0.975 52 59
    6 B1g 2697 2591 0.961 52 60
    7 B1g 941 915 0.973 52 61
    8 B1u 2011 1915 0.952 52 62
    9 B1u 994 973 0.979 52 63
    10 B2g 1893 1768 0.934 52 64
    11 B2g 894 850 0.950 52 65
    12 B2u 2711 2612 0.964 52 66
    13 B2u 975 950 0.974 52 67
    14 B2u 370 368 0.995 52 68
    15 B3g 1059 1012 0.956 52 69
    16 B3u 2604 2525 0.970 52 70
    17 B3u 1749 1602 0.916 52 71
    18 B3u 1197 1177 0.984 52 72

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 50 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 30 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 10 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