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 | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 | 5 | 13 | |
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 1.993 | -0.085 | 1 | 2 |
C2H2O2 | Ethanedial | rCH | 1.132 | 1.101 | -0.031 | 1 | 3 | |
CH3CH2CH2CH3 | Butane | rCH | 1.117 | 1.094 | -0.023 | 1 | 5 | |
LiOH | lithium hydroxide | rOH | 0.969 | 0.946 | -0.023 | 1 | 3 | |
C3F6 | hexafluoropropene | rCF | 1.329 | ±0.003 | 1.306 | -0.023 | 1 | 4 |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.301 | -0.019 | 1 | 2 |
HOI | Hypoiodous acid | rOI | 1.994 | ±0.000 | 1.976 | -0.018 | 1 | 2 |
ArH+ | Argon hydride cation | rArH | 1.292 | ±0.000 | 1.275 | -0.017 | 1 | 2 |
HNO3 | Nitric acid | rNO | 1.406 | 1.390 | -0.016 | 1 | 2 | |
F2 | Fluorine diatomic | rFF | 1.412 | 1.397 | -0.015 | 1 | 2 | |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 1.000 | -0.014 | 1 | 2 | |
CH3CH2CHO | Propanal | rCH | 1.103 | 1.089 | -0.014 | 1 | 6 | |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.776 | -0.014 | 1 | 2 | |
HS+ | sulfur monohydride cation | rSH | 1.374 | 1.361 | -0.014 | 1 | 2 | |
TeO | Tellurium monoxide | rO=Te | 1.825 | 1.812 | -0.013 | 1 | 2 | |
ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.583 | -0.013 | 1 | 2 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.422 | -0.013 | 1 | 2 | |
B2H6 | Diborane | rBH | 1.200 | 1.187 | -0.013 | 1 | 5 | |
CH2NH | Methanimine | rCH | 1.103 | 1.091 | -0.012 | 1 | 3 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.961 | -0.012 | 1 | 2 |
HI+ | Hydrogen iodide cation | rHI | 1.632 | ±0.000 | 1.620 | -0.012 | 1 | 2 |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.464 | -0.011 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.105 | 1.095 | -0.010 | 2 | 8 | |
HI | Hydrogen iodide | rHI | 1.609 | ±0.000 | 1.599 | -0.010 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.115 | 1.105 | -0.010 | 3 | 10 | |
AsH | Arsenic monohydride | rAsH | 1.535 | ±0.001 | 1.525 | -0.009 | 1 | 2 |
CH3CHO | Acetaldehyde | rCH | 1.114 | 1.105 | -0.009 | 1 | 4 | |
CI4 | tetraiodomethane | rCI | 2.157 | ±0.010 | 2.148 | -0.009 | 1 | 2 |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.689 | -0.009 | 1 | 3 |
OCSe | Carbonyl selenide | rC=O | 1.159 | 1.151 | -0.008 | 1 | 2 | |
TeH | Telluryl radical | rHTe | 1.656 | ±0.000 | 1.648 | -0.008 | 1 | 2 |
CBr4 | Carbon tetrabromide | rCBr | 1.942 | ±0.002 | 1.934 | -0.008 | 1 | 2 |
HSiCl | Chlorosilylene | rSiH | 1.525 | ±0.005 | 1.517 | -0.008 | 1 | 3 |
CH3I | methyl iodide | rCI | 2.136 | ±0.002 | 2.128 | -0.008 | 1 | 2 |
CH3NH2 | methyl amine | rNH | 1.018 | ±0.001 | 1.011 | -0.007 | 2 | 6 |
H2CSe | Selenoformaldehyde | rHC | 1.090 | 1.083 | -0.007 | 1 | 3 | |
CH3NH2 | methyl amine | rCN | 1.471 | ±0.003 | 1.464 | -0.007 | 1 | 2 |
B2H6 | Diborane | rBH | 1.320 | 1.313 | -0.007 | 1 | 3 | |
IF | Iodine monofluoride | rFI | 1.910 | 1.903 | -0.007 | 1 | 2 | |
PS | phosphorus sulfide | rP=S | 1.900 | 1.893 | -0.007 | 1 | 2 | |
NH2SH | Thiohydroxylamine | rSH | 1.344 | ±0.029 | 1.337 | -0.007 | 2 | 3 |
CH3CH2CHO | Propanal | rCH | 1.096 | 1.089 | -0.007 | 1 | 5 | |
HOI | Hypoiodous acid | rOH | 0.967 | ±0.008 | 0.960 | -0.007 | 1 | 3 |
CH3CCH | propyne | rCH | 1.096 | 1.089 | -0.007 | 1 | 5 | |
H2Te | Hydrogen Telluride | rHTe | 1.651 | ±0.000 | 1.645 | -0.007 | 1 | 2 |
CH2CO | Ketene | rCH | 1.083 | 1.076 | -0.007 | 1 | 4 | |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | ±0.003 | 1.639 | -0.007 | 1 | 2 |
XeF4 | Xenon tetrafluoride | rFXe | 1.935 | ±0.000 | 1.928 | -0.007 | 1 | 2 |
CHF3 | Methane, trifluoro- | rCH | 1.091 | ±0.014 | 1.085 | -0.006 | 1 | 2 |
SeO2 | Selenium dioxide | rSeO | 1.607 | ±0.001 | 1.601 | -0.006 | 1 | 2 |
SbH3 | Stibine | rSbH | 1.700 | ±0.000 | 1.694 | -0.006 | 1 | 2 |
CH3CHS | Thioacetaldehyde | rCH | 1.098 | 1.093 | -0.005 | 2 | 6 | |
CH2CHCH2CH3 | 1-Butene | rCC | 1.536 | 1.531 | -0.005 | 1 | 2 | |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | ±0.006 | 1.772 | -0.005 | 1 | 4 |
CN | Cyano radical | rC#N | 1.172 | 1.167 | -0.005 | 1 | 2 | |
CH3CH2CH2CH3 | Butane | rCC | 1.531 | 1.526 | -0.005 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.093 | ±0.006 | 1.089 | -0.004 | 4 | 8 |
KrH+ | Protonated Krypton | rHKr | 1.421 | ±0.000 | 1.417 | -0.004 | 1 | 2 |
NO+ | nitric oxide cation | rN=O | 1.066 | 1.062 | -0.004 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.094 | ±0.005 | 1.090 | -0.004 | 4 | 10 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.311 | -0.004 | 1 | 2 | |
C2H2O2 | Ethanedial | rCC | 1.526 | 1.522 | -0.004 | 1 | 2 | |
SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.636 | -0.004 | 1 | 2 |
C2H2+ | acetylene cation | rC=C | 1.253 | ±0.001 | 1.249 | -0.004 | 1 | 2 |
C3H8 | Propane | rCH | 1.096 | 1.092 | -0.004 | 1 | 4 | |
XeF2 | Xenon difluoride | rFXe | 1.974 | ±0.000 | 1.971 | -0.003 | 1 | 2 |
SeCl2 | Selenium Dichloride | rClSe | 2.157 | ±0.003 | 2.154 | -0.003 | 1 | 2 |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.082 | -0.003 | 1 | 2 |
CH3CHS | Thioacetaldehyde | rCH | 1.090 | 1.087 | -0.003 | 2 | 5 | |
SCSe | Carbon sulfide selenide | rC=S | 1.553 | ±0.002 | 1.550 | -0.003 | 1 | 2 |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.445 | -0.003 | 1 | 2 | |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.756 | -0.003 | 1 | 2 |
HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.272 | -0.003 | 1 | 2 |
SiI4 | silicon tetraiodide | rSiI | 2.432 | ±0.005 | 2.430 | -0.002 | 1 | 2 |
SiH3F | monofluorosilane | rSiH | 1.476 | 1.474 | -0.002 | 1 | 3 | |
C3F6 | hexafluoropropene | rC=C | 1.329 | ±0.003 | 1.327 | -0.002 | 1 | 2 |
CH2CHF | Ethene, fluoro- | rCH | 1.082 | 1.080 | -0.002 | 1 | 4 | |
C3H4 | cyclopropene | rCH | 1.088 | 1.086 | -0.002 | 1 | 6 | |
CH3CH2CHO | Propanal | rCC | 1.509 | 1.507 | -0.002 | 2 | 3 | |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.473 | -0.002 | 1 | 3 | |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.152 | -0.002 | 1 | 2 |
CH3CH2CHO | Propanal | rCC | 1.523 | 1.521 | -0.002 | 1 | 2 | |
ICN | Cyanogen iodide | rC#N | 1.160 | ±0.000 | 1.159 | -0.002 | 2 | 3 |
H2CSe | Selenoformaldehyde | rC=Se | 1.753 | 1.752 | -0.001 | 1 | 2 | |
HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.916 | -0.001 | 1 | 2 |
CH3I | methyl iodide | rCH | 1.084 | ±0.003 | 1.083 | -0.001 | 1 | 3 |
H2O | Water | rOH | 0.958 | ±0.000 | 0.957 | -0.001 | 1 | 2 |
OH | Hydroxyl radical | rOH | 0.970 | 0.969 | -0.001 | 1 | 2 | |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.413 | -0.001 | 1 | 2 |
CH2CO | Ketene | rC=O | 1.162 | 1.161 | -0.001 | 2 | 3 | |
CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.924 | -0.001 | 1 | 4 |
ICN | Cyanogen iodide | rCI | 1.992 | ±0.000 | 1.991 | -0.001 | 1 | 2 |
C2H5I | Ethyl iodide | rHC | 1.093 | 1.092 | -0.001 | 2 | 6 | |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.610 | -0.001 | 1 | 2 | |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.459 | -0.001 | 1 | 2 | |
ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.628 | 0.000 | 1 | 2 |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.092 | 1.092 | 0.000 | 1 | 3 | |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | ±0.003 | 1.545 | 0.000 | 1 | 4 |
CH3CHS | Thioacetaldehyde | rCH | 1.089 | 1.089 | 0.000 | 1 | 4 | |
Se2 | Selenium diatomic | rSe=Se | 2.166 | ±0.001 | 2.166 | 0.000 | 1 | 2 |
PN | Phosphorus mononitride | rP#N | 1.491 | 1.491 | 0.000 | 1 | 2 | |
HS- | mercapto anion | rSH | 1.343 | 1.343 | 0.000 | 1 | 2 | |
CF | Fluoromethylidyne | rCF | 1.276 | 1.276 | 0.000 | 1 | 2 | |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.599 | 0.000 | 1 | 2 | |
SSO | Disulfur monoxide | rS=O | 1.456 | 1.456 | 0.000 | 1 | 2 | |
CH | Methylidyne | rCH | 1.120 | 1.120 | 0.000 | 1 | 2 | |
HNCNH | diiminomethane | rC=N | 1.224 | ±0.001 | 1.224 | 0.000 | 1 | 2 |
He2+ | helium diatomic cation | rHeHe | 1.081 | ±0.001 | 1.081 | 0.000 | 1 | 2 |
PH | phosphorus monohydride | rPH | 1.422 | 1.423 | 0.000 | 1 | 2 | |
CH3CSNH2 | Ethanethioamide | rC=S | 1.647 | ±0.002 | 1.647 | 0.000 | 1 | 2 |
SSO | Disulfur monoxide | rS=S | 1.884 | 1.885 | 0.001 | 2 | 3 | |
CH3CHO | Acetaldehyde | rCH | 1.086 | 1.087 | 0.001 | 2 | 5 | |
SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.425 | 0.001 | 1 | 2 | |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.083 | 0.001 | 1 | 3 |
CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.116 | 0.001 | 1 | 2 |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.935 | 0.001 | 1 | 2 |
OPCl | Phosphorus oxychloride | rP=O | 1.462 | ±0.011 | 1.463 | 0.001 | 1 | 2 |
C3H4 | cyclopropene | rCH | 1.072 | 1.073 | 0.001 | 2 | 4 | |
C2H2+ | acetylene cation | rCH | 1.077 | ±0.005 | 1.078 | 0.001 | 1 | 3 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.581 | 0.002 | 1 | 2 | |
SO | Sulfur monoxide | rS=O | 1.481 | 1.483 | 0.002 | 1 | 2 | |
CH3CCH | propyne | rCH | 1.060 | 1.062 | 0.002 | 3 | 4 | |
GeH | germylidene | rGeH | 1.588 | 1.590 | 0.002 | 1 | 2 | |
CH2F2 | Methane, difluoro- | rCF | 1.351 | ±0.001 | 1.353 | 0.002 | 1 | 4 |
SiH | Silylidyne | rSiH | 1.520 | 1.522 | 0.002 | 1 | 2 | |
CH2CHF | Ethene, fluoro- | rCH | 1.077 | 1.079 | 0.002 | 2 | 5 | |
ICl | Iodine monochloride | rClI | 2.321 | ±0.000 | 2.323 | 0.002 | 1 | 2 |
CHF3 | Methane, trifluoro- | rCF | 1.328 | ±0.003 | 1.331 | 0.002 | 1 | 3 |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.769 | 0.002 | 1 | 4 |
CH3NH2 | methyl amine | rCH | 1.093 | ±0.000 | 1.095 | 0.002 | 1 | 3 |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.088 | ±0.006 | 1.090 | 0.002 | 4 | 6 |
SiH3+ | Silyl cation | rSiH | 1.460 | ±0.010 | 1.463 | 0.003 | 1 | 2 |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.598 | 0.003 | 1 | 2 | |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.895 | 0.003 | 1 | 2 | |
AsH3 | Arsine | rAsH | 1.511 | ±0.000 | 1.514 | 0.003 | 1 | 2 |
CH2F2 | Methane, difluoro- | rCH | 1.084 | ±0.003 | 1.087 | 0.003 | 1 | 2 |
C2H3 | vinyl | rCH | 1.085 | 1.089 | 0.004 | 2 | 4 | |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.466 | 0.004 | 1 | 4 | |
BF | Boron monofluoride | rBF | 1.267 | ±0.000 | 1.271 | 0.004 | 1 | 2 |
GaF | Gallium monofluoride | rFGa | 1.774 | ±0.000 | 1.779 | 0.004 | 1 | 2 |
BO | boron monoxide | rB=O | 1.205 | 1.209 | 0.005 | 1 | 2 | |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.741 | 0.005 | 1 | 2 |
S2 | Sulfur diatomic | rS=S | 1.889 | 1.894 | 0.005 | 1 | 2 | |
I2 | Iodine diatomic | rII | 2.665 | 2.670 | 0.005 | 1 | 2 | |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.750 | 0.005 | 1 | 2 | |
SCSe | Carbon sulfide selenide | rC=Se | 1.695 | ±0.002 | 1.700 | 0.005 | 1 | 3 |
AlNC | Aluminum isocyanide | rAlN | 1.855 | ±0.005 | 1.860 | 0.005 | 1 | 2 |
IBr | Iodine monobromide | rBrI | 2.469 | ±0.000 | 2.475 | 0.006 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | rS=O | 1.431 | ±0.004 | 1.437 | 0.006 | 1 | 2 |
GeH3F | monofluorogermane | rGeF | 1.731 | ±0.000 | 1.737 | 0.006 | 1 | 2 |
SiO | Silicon monoxide | rSiO | 1.510 | ±0.000 | 1.516 | 0.006 | 1 | 2 |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.588 | 0.006 | 1 | 2 | |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | ±0.004 | 2.065 | 0.007 | 1 | 3 |
SiS | silicon monosulfide | rSiS | 1.929 | ±0.000 | 1.936 | 0.007 | 1 | 2 |
CSe | Carbon monoselenide | rC=Se | 1.676 | ±0.000 | 1.683 | 0.007 | 1 | 2 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.058 | 0.007 | 1 | 2 | |
SiF2 | Silicon difluoride | rFSi | 1.590 | ±0.000 | 1.598 | 0.008 | 1 | 2 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.738 | 0.008 | 1 | 2 | |
AlF | Aluminum monofluoride | rAlF | 1.654 | ±0.000 | 1.663 | 0.008 | 1 | 2 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.633 | 0.008 | 1 | 2 | |
CH2CHCH2CH3 | 1-Butene | rCC | 1.493 | 1.501 | 0.008 | 2 | 3 | |
AlI | Aluminum monoiodide | rAlI | 2.537 | ±0.000 | 2.546 | 0.009 | 1 | 2 |
OCSe | Carbonyl selenide | rC=Se | 1.709 | 1.718 | 0.009 | 1 | 3 | |
GeH3F | monofluorogermane | rGeH | 1.515 | ±0.000 | 1.524 | 0.010 | 1 | 3 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 2.071 | 0.010 | 1 | 2 |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.146 | 0.010 | 1 | 2 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.292 | 0.011 | 1 | 2 | |
GaAs | Gallium arsenide | rGa#As | 2.530 | ±0.020 | 2.541 | 0.011 | 1 | 2 |
GeCl | Germanium monochloride | rClGe | 2.164 | ±0.000 | 2.175 | 0.011 | 1 | 2 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.729 | 0.012 | 1 | 2 | |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | ±0.000 | 2.107 | 0.012 | 1 | 2 |
NO- | nitric oxide anion | rN=O | 1.258 | ±0.010 | 1.270 | 0.012 | 1 | 2 |
GaBr | Gallium monobromide | rGaBr | 2.352 | ±0.000 | 2.366 | 0.013 | 1 | 2 |
NCl | nitrogen monochloride | rNCl | 1.611 | ±0.000 | 1.625 | 0.014 | 1 | 2 |
CH2I2 | Diiodomethane | rCH | 1.066 | ±0.015 | 1.080 | 0.014 | 1 | 4 |
HSiCl | Chlorosilylene | rSiCl | 2.067 | ±0.003 | 2.081 | 0.014 | 1 | 2 |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.578 | 0.014 | 1 | 2 |
IO | Iodine monoxide | rIO | 1.868 | ±0.004 | 1.883 | 0.015 | 1 | 2 |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.037 | 0.016 | 1 | 2 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.315 | 0.020 | 1 | 2 | |
LiI | Lithium Iodide | rLiI | 2.392 | ±0.000 | 2.415 | 0.023 | 1 | 2 |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.195 | 0.025 | 1 | 2 |
CaC | Calcium monocarbide | rC#Ca | 2.302 | 2.355 | 0.053 | 1 | 2 | |
NaLi | lithium sodium | rLiNa | 2.889 | 2.965 | 0.076 | 1 | 2 | |
CaBr | Calcium monobromide | rCaBr | 2.594 | ±0.000 | 2.672 | 0.078 | 1 | 2 |
KH | Potassium hydride | rKH | 2.243 | ±0.001 | 2.326 | 0.084 | 1 | 2 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.407 | 0.308 | 1 | 2 |