Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Geometry > Bonds, angles > Average bond lengths |
Species | Name | Bond type | Bond Length (Å) | |||||
---|---|---|---|---|---|---|---|---|
Experimental | unc. | Calculated | Difference | atom1 | atom2 | |||
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 1.998 | -0.079 | 1 | 2 |
NO- | nitric oxide anion | rN=O | 1.258 | ±0.010 | 1.228 | -0.030 | 1 | 2 |
C2H2O2 | Ethanedial | rCH | 1.132 | 1.117 | -0.015 | 1 | 3 | |
C4H8O2 | Ethyl acetate | rCH | 1.105 | 1.093 | -0.012 | 1 | 7 | |
CH3CH2CHO | Propanal | rCH | 1.103 | 1.098 | -0.005 | 1 | 6 | |
B2H6 | Diborane | rBH | 1.200 | 1.196 | -0.004 | 1 | 5 | |
CH3NH2 | methyl amine | rCN | 1.471 | ±0.003 | 1.467 | -0.004 | 1 | 2 |
CH3CH2CHO | Propanal | rCC | 1.509 | 1.507 | -0.002 | 2 | 3 | |
ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.594 | -0.002 | 1 | 2 |
C8H8 | cubane | rCH | 1.097 | 1.096 | -0.001 | 1 | 9 | |
C4H8O2 | Ethyl acetate | rCC | 1.515 | 1.514 | -0.001 | 5 | 6 | |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.735 | -0.001 | 1 | 2 |
CH3CH2CHO | Propanal | rCC | 1.523 | 1.523 | 0.000 | 1 | 2 | |
CH3CH2OH | Ethanol | rCH | 1.098 | 1.098 | 0.000 | 1 | 6 | |
C4H8O2 | Ethyl acetate | rCC | 1.508 | 1.509 | 0.001 | 1 | 2 | |
B2H6 | Diborane | rBH | 1.320 | 1.321 | 0.001 | 1 | 3 | |
CH2NH | Methanimine | rCH | 1.103 | 1.104 | 0.001 | 1 | 3 | |
CH3CH2CHO | Propanal | rCH | 1.105 | 1.106 | 0.001 | 2 | 8 | |
CH3CH2CHO | Propanal | rCH | 1.096 | 1.098 | 0.002 | 1 | 5 | |
F2 | Fluorine diatomic | rFF | 1.412 | 1.414 | 0.002 | 1 | 2 | |
C2H2+ | acetylene cation | rC=C | 1.253 | ±0.001 | 1.255 | 0.002 | 1 | 2 |
CH3NH2 | methyl amine | rNH | 1.018 | ±0.001 | 1.021 | 0.002 | 2 | 6 |
CN | Cyano radical | rC#N | 1.172 | 1.174 | 0.003 | 1 | 2 | |
C2H2O2 | Ethanedial | rCC | 1.526 | 1.529 | 0.003 | 1 | 2 | |
H2CSe | Selenoformaldehyde | rHC | 1.090 | 1.094 | 0.003 | 1 | 3 | |
CH3CCH | propyne | rCH | 1.096 | 1.100 | 0.004 | 1 | 5 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.977 | 0.004 | 1 | 2 |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.158 | 0.004 | 1 | 2 |
CH2CO | Ketene | rCH | 1.083 | 1.087 | 0.004 | 1 | 4 | |
C2H2 | Acetylene | rC#C | 1.203 | 1.207 | 0.005 | 1 | 2 | |
HNCNH | diiminomethane | rC=N | 1.224 | ±0.001 | 1.229 | 0.005 | 1 | 2 |
N2 | Nitrogen diatomic | rN#N | 1.098 | 1.103 | 0.005 | 1 | 2 | |
CH3CHS | Thioacetaldehyde | rCH | 1.090 | 1.095 | 0.005 | 2 | 5 | |
CH3CHS | Thioacetaldehyde | rCH | 1.098 | 1.103 | 0.005 | 2 | 6 | |
C3H8 | Propane | rCH | 1.096 | 1.102 | 0.006 | 1 | 4 | |
CH3OCH3 | Dimethyl ether | rCO | 1.411 | ±0.001 | 1.417 | 0.006 | 1 | 2 |
C3H6 | Cyclopropane | rCH | 1.083 | 1.089 | 0.006 | 1 | 4 | |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.092 | 0.007 | 1 | 2 |
CH3CHClCH3 | Propane, 2-chloro- | rCH | 1.091 | 1.098 | 0.007 | 2 | 5 | |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.028 | 0.007 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.115 | 1.122 | 0.007 | 3 | 10 | |
C2H2 | Acetylene | rCH | 1.063 | 1.070 | 0.007 | 1 | 3 | |
H2CSe | Selenoformaldehyde | rC=Se | 1.753 | 1.760 | 0.007 | 1 | 2 | |
CH3OCH3 | Dimethyl ether | rCH | 1.099 | ±0.001 | 1.107 | 0.008 | 2 | 6 |
CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.123 | 0.008 | 1 | 2 |
CH3CHO | Acetaldehyde | rCH | 1.114 | 1.122 | 0.008 | 1 | 4 | |
C3H6 | Cyclopropane | rCC | 1.501 | 1.509 | 0.008 | 1 | 2 | |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.619 | 0.008 | 1 | 2 | |
OCSe | Carbonyl selenide | rC=O | 1.159 | 1.167 | 0.009 | 1 | 2 | |
CHF3 | Methane, trifluoro- | rCH | 1.091 | ±0.014 | 1.100 | 0.009 | 1 | 2 |
OCSe | Carbonyl selenide | rC=Se | 1.709 | 1.718 | 0.009 | 1 | 3 | |
CH4 | Methane | rCH | 1.087 | ±0.001 | 1.096 | 0.009 | 1 | 2 |
C3H4 | cyclopropene | rCH | 1.088 | 1.097 | 0.009 | 1 | 6 | |
CH3CHClCH3 | Propane, 2-chloro- | rCH | 1.092 | 1.101 | 0.009 | 3 | 6 | |
ArH+ | Argon hydride cation | rArH | 1.292 | ±0.000 | 1.301 | 0.009 | 1 | 2 |
CH2CHF | Ethene, fluoro- | rCH | 1.082 | 1.091 | 0.009 | 1 | 4 | |
CO | Carbon monoxide | rC#O | 1.128 | ±0.000 | 1.137 | 0.009 | 1 | 2 |
H2 | Hydrogen diatomic | rHH | 0.741 | 0.751 | 0.009 | 1 | 2 | |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.485 | 0.010 | 1 | 2 |
CH3CHO | Acetaldehyde | rCH | 1.086 | 1.096 | 0.010 | 2 | 5 | |
CH3CCH | propyne | rCH | 1.060 | 1.070 | 0.010 | 3 | 4 | |
CH2CO | Ketene | rC=O | 1.162 | 1.172 | 0.010 | 2 | 3 | |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 1.024 | 0.010 | 1 | 2 | |
LiH | Lithium Hydride | rLiH | 1.595 | ±0.000 | 1.605 | 0.010 | 1 | 2 |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.092 | 0.010 | 1 | 3 |
OH- | hydroxide anion | rOH | 0.964 | 0.974 | 0.010 | 1 | 2 | |
CH3CH2OH | Ethanol | rCH | 1.088 | 1.099 | 0.011 | 1 | 5 | |
C2H2+ | acetylene cation | rCH | 1.077 | ±0.005 | 1.088 | 0.011 | 1 | 3 |
CF | Fluoromethylidyne | rCF | 1.276 | 1.287 | 0.011 | 1 | 2 | |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.181 | 0.011 | 1 | 2 |
C3H4 | cyclopropene | rCH | 1.072 | 1.083 | 0.011 | 2 | 4 | |
AsH | Arsenic monohydride | rAsH | 1.535 | ±0.001 | 1.546 | 0.011 | 1 | 2 |
SCSe | Carbon sulfide selenide | rC=S | 1.553 | ±0.002 | 1.564 | 0.011 | 1 | 2 |
CH3CHS | Thioacetaldehyde | rCH | 1.089 | 1.101 | 0.012 | 1 | 4 | |
CH2CHF | Ethene, fluoro- | rCH | 1.077 | 1.089 | 0.012 | 2 | 5 | |
CH3OCH3 | Dimethyl ether | rCH | 1.085 | ±0.001 | 1.097 | 0.012 | 2 | 4 |
H2O | Water | rOH | 0.958 | ±0.000 | 0.970 | 0.012 | 1 | 2 |
O2 | Oxygen diatomic | rO=O | 1.208 | 1.220 | 0.013 | 1 | 2 | |
SCSe | Carbon sulfide selenide | rC=Se | 1.695 | ±0.002 | 1.708 | 0.013 | 1 | 3 |
C4H8O2 | Ethyl acetate | rC=O | 1.203 | 1.216 | 0.013 | 2 | 4 | |
PN | Phosphorus mononitride | rP#N | 1.491 | 1.505 | 0.014 | 1 | 2 | |
CH3NH2 | methyl amine | rCH | 1.093 | ±0.000 | 1.107 | 0.014 | 1 | 3 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.732 | 0.014 | 1 | 2 | |
CH3CSNH2 | Ethanethioamide | rC=S | 1.647 | ±0.002 | 1.661 | 0.014 | 1 | 2 |
OH | Hydroxyl radical | rOH | 0.970 | 0.984 | 0.015 | 1 | 2 | |
HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.932 | 0.015 | 1 | 2 |
SiH4 | Silane | rSiH | 1.480 | ±0.000 | 1.496 | 0.016 | 1 | 2 |
CSe | Carbon monoselenide | rC=Se | 1.676 | ±0.000 | 1.692 | 0.016 | 1 | 2 |
CH2F2 | Methane, difluoro- | rCH | 1.084 | ±0.003 | 1.100 | 0.016 | 1 | 2 |
CH | Methylidyne | rCH | 1.120 | 1.136 | 0.016 | 1 | 2 | |
C4H8O2 | Ethyl acetate | rCO | 1.345 | 1.361 | 0.016 | 2 | 3 | |
HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.291 | 0.017 | 1 | 2 |
NH2SH | Thiohydroxylamine | rSH | 1.344 | ±0.029 | 1.361 | 0.017 | 2 | 3 |
SiH3F | monofluorosilane | rSiH | 1.476 | 1.493 | 0.017 | 1 | 3 | |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.493 | 0.018 | 1 | 3 | |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.432 | 0.018 | 1 | 2 |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.582 | 0.018 | 1 | 2 |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.786 | 0.019 | 1 | 4 |
CH3CH2OH | Ethanol | rCH | 1.086 | 1.106 | 0.020 | 2 | 8 | |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.480 | 0.020 | 1 | 2 | |
CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.945 | 0.020 | 1 | 4 |
PH | phosphorus monohydride | rPH | 1.422 | 1.442 | 0.020 | 1 | 2 | |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.955 | 0.021 | 1 | 2 |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.469 | 0.021 | 1 | 2 | |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.336 | 0.021 | 1 | 2 | |
GeO | Germanium monoxide | rOGe | 1.625 | 1.646 | 0.021 | 1 | 2 | |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.719 | 0.022 | 1 | 3 |
CH2F2 | Methane, difluoro- | rCF | 1.351 | ±0.001 | 1.372 | 0.022 | 1 | 4 |
HSiCl | Chlorosilylene | rSiH | 1.525 | ±0.005 | 1.547 | 0.022 | 1 | 3 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.457 | 0.022 | 1 | 2 | |
PS | phosphorus sulfide | rP=S | 1.900 | 1.923 | 0.023 | 1 | 2 | |
NaLi | lithium sodium | rLiNa | 2.889 | 2.912 | 0.023 | 1 | 2 | |
SeCl2 | Selenium Dichloride | rClSe | 2.157 | ±0.003 | 2.180 | 0.023 | 1 | 2 |
CHF3 | Methane, trifluoro- | rCF | 1.328 | ±0.003 | 1.352 | 0.023 | 1 | 3 |
SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.663 | 0.024 | 1 | 2 |
AsH3 | Arsine | rAsH | 1.511 | ±0.000 | 1.535 | 0.024 | 1 | 2 |
SeO2 | Selenium dioxide | rSeO | 1.607 | ±0.001 | 1.632 | 0.025 | 1 | 2 |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.487 | 0.025 | 1 | 4 | |
SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.450 | 0.026 | 1 | 2 | |
SiO | Silicon monoxide | rSiO | 1.510 | ±0.000 | 1.536 | 0.026 | 1 | 2 |
C3O2 | Carbon suboxide | rC=O | 1.146 | 1.173 | 0.027 | 2 | 4 | |
MgH | magnesium monohydride | rMgH | 1.730 | 1.757 | 0.027 | 1 | 2 | |
GeH3F | monofluorogermane | rGeH | 1.515 | ±0.000 | 1.542 | 0.027 | 1 | 3 |
GeH | germylidene | rGeH | 1.588 | 1.616 | 0.028 | 1 | 2 | |
C3O2 | Carbon suboxide | rC=C | 1.251 | 1.279 | 0.028 | 1 | 2 | |
SiH | Silylidyne | rSiH | 1.520 | 1.548 | 0.028 | 1 | 2 | |
AlNC | Aluminum isocyanide | rAlN | 1.855 | ±0.005 | 1.883 | 0.028 | 1 | 2 |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.788 | 0.029 | 1 | 2 |
SiS | silicon monosulfide | rSiS | 1.929 | ±0.000 | 1.958 | 0.029 | 1 | 2 |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.165 | 0.029 | 1 | 2 |
Se2 | Selenium diatomic | rSe=Se | 2.166 | ±0.001 | 2.195 | 0.029 | 1 | 2 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.080 | 0.030 | 1 | 2 | |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.311 | 0.030 | 1 | 2 | |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.019 | 0.032 | 1 | 2 | |
S2 | Sulfur diatomic | rS=S | 1.889 | 1.921 | 0.032 | 1 | 2 | |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.632 | 0.033 | 1 | 2 | |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.610 | 0.033 | 1 | 5 | |
SO | Sulfur monoxide | rS=O | 1.481 | 1.515 | 0.034 | 1 | 2 | |
SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 2.096 | 0.034 | 1 | 2 |
GeCl | Germanium monochloride | rClGe | 2.164 | ±0.000 | 2.199 | 0.035 | 1 | 2 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.630 | 0.035 | 1 | 2 | |
GeH3F | monofluorogermane | rGeF | 1.731 | ±0.000 | 1.767 | 0.036 | 1 | 2 |
SSO | Disulfur monoxide | rS=O | 1.456 | 1.493 | 0.036 | 1 | 2 | |
GaF | Gallium monofluoride | rFGa | 1.774 | ±0.000 | 1.811 | 0.037 | 1 | 2 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.782 | 0.037 | 1 | 2 | |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.929 | 0.037 | 1 | 2 | |
SSO | Disulfur monoxide | rS=S | 1.884 | 1.923 | 0.039 | 2 | 3 | |
HSiCl | Chlorosilylene | rSiCl | 2.067 | ±0.003 | 2.107 | 0.040 | 1 | 2 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.620 | 0.041 | 1 | 2 | |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.575 | 0.041 | 1 | 2 | |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | ±0.000 | 2.137 | 0.042 | 1 | 2 |
HNO3 | Nitric acid | rNO | 1.406 | 1.448 | 0.042 | 1 | 2 | |
AlF | Aluminum monofluoride | rAlF | 1.654 | ±0.000 | 1.696 | 0.042 | 1 | 2 |
GaBr | Gallium monobromide | rGaBr | 2.352 | ±0.000 | 2.395 | 0.043 | 1 | 2 |
SiF2 | Silicon difluoride | rFSi | 1.590 | ±0.000 | 1.634 | 0.044 | 1 | 2 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.342 | 0.047 | 1 | 2 | |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | ±0.003 | 1.597 | 0.052 | 1 | 4 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | ±0.003 | 1.699 | 0.053 | 1 | 2 |
GaAs | Gallium arsenide | rGa#As | 2.530 | ±0.020 | 2.587 | 0.057 | 1 | 2 |
C4H8O2 | Ethyl acetate | rCO | 1.448 | 1.514 | 0.066 | 5 | 6 |