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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 | 1.088 | -0.442 | 5 | 13 | |
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 1.978 | -0.100 | 1 | 2 |
PS | phosphorus sulfide | rP=S | 1.900 | 1.831 | -0.069 | 1 | 2 | |
CN | Cyano radical | rC#N | 1.172 | 1.126 | -0.045 | 1 | 2 | |
C3F6 | hexafluoropropene | rCF | 1.329 | ±0.003 | 1.300 | -0.029 | 1 | 4 |
CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.087 | -0.028 | 1 | 2 |
SeO2 | Selenium dioxide | rSeO | 1.607 | ±0.001 | 1.579 | -0.028 | 1 | 2 |
LiOH | lithium hydroxide | rOH | 0.969 | 0.942 | -0.027 | 1 | 3 | |
F2 | Fluorine diatomic | rFF | 1.412 | 1.385 | -0.027 | 1 | 2 | |
CH3CH2CH2CH3 | Butane | rCH | 1.117 | 1.090 | -0.027 | 1 | 5 | |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.129 | -0.024 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.299 | -0.022 | 1 | 2 |
XeF4 | Xenon tetrafluoride | rFXe | 1.935 | ±0.000 | 1.915 | -0.020 | 1 | 2 |
HI+ | Hydrogen iodide cation | rHI | 1.632 | ±0.000 | 1.612 | -0.020 | 1 | 2 |
OCSe | Carbonyl selenide | rC=O | 1.159 | 1.139 | -0.019 | 1 | 2 | |
ArH+ | Argon hydride cation | rArH | 1.292 | ±0.000 | 1.273 | -0.019 | 1 | 2 |
SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.621 | -0.019 | 1 | 2 |
IF | Iodine monofluoride | rFI | 1.910 | 1.891 | -0.018 | 1 | 2 | |
B2H6 | Diborane | rBH | 1.200 | 1.182 | -0.018 | 1 | 5 | |
CH3CH2CHO | Propanal | rCH | 1.103 | 1.085 | -0.018 | 1 | 6 | |
NO+ | nitric oxide cation | rN=O | 1.066 | 1.048 | -0.018 | 1 | 2 | |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.458 | -0.017 | 1 | 2 |
HS+ | sulfur monohydride cation | rSH | 1.374 | 1.357 | -0.017 | 1 | 2 | |
HI | Hydrogen iodide | rHI | 1.609 | ±0.000 | 1.592 | -0.017 | 1 | 2 |
XeF2 | Xenon difluoride | rFXe | 1.974 | ±0.000 | 1.958 | -0.017 | 1 | 2 |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | ±0.003 | 1.629 | -0.017 | 1 | 2 |
CH2NH | Methanimine | rCH | 1.103 | 1.087 | -0.016 | 1 | 3 | |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.419 | -0.016 | 1 | 2 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.957 | -0.016 | 1 | 2 |
CH3I | methyl iodide | rCI | 2.136 | ±0.002 | 2.120 | -0.016 | 1 | 2 |
SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.409 | -0.015 | 1 | 2 | |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.682 | -0.015 | 1 | 3 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.775 | -0.015 | 1 | 2 | |
CI4 | tetraiodomethane | rCI | 2.157 | ±0.010 | 2.142 | -0.015 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.105 | 1.091 | -0.014 | 2 | 8 | |
CF | Fluoromethylidyne | rCF | 1.276 | 1.262 | -0.014 | 1 | 2 | |
CH3CH2CHO | Propanal | rCH | 1.115 | 1.101 | -0.014 | 3 | 10 | |
B2H6 | Diborane | rBH | 1.320 | 1.306 | -0.014 | 1 | 3 | |
CH3CHO | Acetaldehyde | rCH | 1.114 | 1.101 | -0.013 | 1 | 4 | |
SCSe | Carbon sulfide selenide | rC=S | 1.553 | ±0.002 | 1.540 | -0.013 | 1 | 2 |
ICN | Cyanogen iodide | rC#N | 1.160 | ±0.000 | 1.148 | -0.013 | 2 | 3 |
OPCl | Phosphorus oxychloride | rP=O | 1.462 | ±0.011 | 1.450 | -0.012 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | ±0.006 | 1.765 | -0.012 | 1 | 4 |
BO | boron monoxide | rB=O | 1.205 | 1.193 | -0.012 | 1 | 2 | |
ICN | Cyanogen iodide | rCI | 1.992 | ±0.000 | 1.981 | -0.011 | 1 | 2 |
CH2CO | Ketene | rC=O | 1.162 | 1.151 | -0.011 | 2 | 3 | |
NH2SH | Thiohydroxylamine | rSH | 1.344 | ±0.029 | 1.333 | -0.011 | 2 | 3 |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.748 | -0.011 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.096 | 1.085 | -0.011 | 1 | 5 | |
CH3CCH | propyne | rCH | 1.096 | 1.086 | -0.010 | 1 | 5 | |
CH2CO | Ketene | rCH | 1.083 | 1.072 | -0.010 | 1 | 4 | |
CH3CSNH2 | Ethanethioamide | rC=S | 1.647 | ±0.002 | 1.637 | -0.010 | 1 | 2 |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.602 | -0.009 | 1 | 2 | |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.086 | -0.009 | 1 | 4 | |
CH3CHS | Thioacetaldehyde | rCH | 1.098 | 1.089 | -0.009 | 2 | 6 | |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.440 | -0.008 | 1 | 2 | |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | ±0.003 | 1.537 | -0.008 | 1 | 4 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.721 | -0.008 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.093 | ±0.006 | 1.085 | -0.008 | 4 | 8 |
ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.620 | -0.008 | 1 | 2 |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.077 | -0.008 | 1 | 2 |
SCSe | Carbon sulfide selenide | rC=Se | 1.695 | ±0.002 | 1.687 | -0.008 | 1 | 3 |
C3H8 | Propane | rCH | 1.096 | 1.088 | -0.008 | 1 | 4 | |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.572 | -0.007 | 1 | 2 | |
CH3CH2CH2CH3 | Butane | rCC | 1.531 | 1.524 | -0.007 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.094 | ±0.005 | 1.087 | -0.007 | 4 | 10 |
CH2CHCH2CH3 | 1-Butene | rCC | 1.536 | 1.529 | -0.007 | 1 | 2 | |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.468 | -0.007 | 1 | 3 | |
C2H2+ | acetylene cation | rC=C | 1.253 | ±0.001 | 1.245 | -0.007 | 1 | 2 |
KrH+ | Protonated Krypton | rHKr | 1.421 | ±0.000 | 1.414 | -0.007 | 1 | 2 |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.453 | -0.007 | 1 | 2 | |
CH3CHS | Thioacetaldehyde | rCH | 1.090 | 1.083 | -0.007 | 2 | 5 | |
HNCNH | diiminomethane | rC=N | 1.224 | ±0.001 | 1.217 | -0.007 | 1 | 2 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.308 | -0.007 | 1 | 2 | |
NO- | nitric oxide anion | rN=O | 1.258 | ±0.010 | 1.251 | -0.007 | 1 | 2 |
C3H4 | cyclopropene | rCH | 1.088 | 1.082 | -0.006 | 1 | 6 | |
CH3CH2SH | ethanethiol | rCH | 1.090 | 1.084 | -0.006 | 2 | 7 | |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.730 | -0.006 | 1 | 2 |
CH3CH2CHO | Propanal | rCC | 1.509 | 1.503 | -0.006 | 2 | 3 | |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.086 | -0.006 | 1 | 5 | |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.576 | -0.006 | 1 | 2 | |
C3F6 | hexafluoropropene | rC=C | 1.329 | ±0.003 | 1.323 | -0.006 | 1 | 2 |
CH3I | methyl iodide | rCH | 1.084 | ±0.003 | 1.079 | -0.005 | 1 | 3 |
HS- | mercapto anion | rSH | 1.343 | 1.338 | -0.005 | 1 | 2 | |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.409 | -0.005 | 1 | 2 |
CH3CHS | Thioacetaldehyde | rCH | 1.089 | 1.084 | -0.005 | 1 | 4 | |
He2+ | helium diatomic cation | rHeHe | 1.081 | ±0.001 | 1.076 | -0.005 | 1 | 2 |
C2H5I | Ethyl iodide | rHC | 1.093 | 1.088 | -0.005 | 2 | 6 | |
PH | phosphorus monohydride | rPH | 1.422 | 1.418 | -0.005 | 1 | 2 | |
H2O | Water | rOH | 0.958 | ±0.000 | 0.953 | -0.005 | 1 | 2 |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.929 | -0.005 | 1 | 2 |
CH3CH2CHO | Propanal | rCC | 1.523 | 1.519 | -0.004 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.092 | 1.088 | -0.004 | 1 | 3 | |
OH | Hydroxyl radical | rOH | 0.970 | 0.966 | -0.004 | 1 | 2 | |
C2H6O2S | Dimethyl sulfone | rS=O | 1.431 | ±0.004 | 1.427 | -0.004 | 1 | 2 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.818 | -0.004 | 1 | 2 | |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.079 | -0.003 | 1 | 3 |
C3H4 | cyclopropene | rCH | 1.072 | 1.069 | -0.003 | 2 | 4 | |
CH3CHO | Acetaldehyde | rCH | 1.086 | 1.083 | -0.003 | 2 | 5 | |
CH3CCH | propyne | rCH | 1.060 | 1.057 | -0.003 | 3 | 4 | |
C2H2+ | acetylene cation | rCH | 1.077 | ±0.005 | 1.074 | -0.002 | 1 | 3 |
SiH3+ | Silyl cation | rSiH | 1.460 | ±0.010 | 1.458 | -0.002 | 1 | 2 |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.088 | ±0.006 | 1.086 | -0.002 | 4 | 6 |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.766 | -0.001 | 1 | 4 |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.460 | -0.001 | 1 | 4 | |
C2H3 | vinyl | rCH | 1.085 | 1.084 | -0.001 | 2 | 4 | |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | ±0.004 | 2.058 | -0.001 | 1 | 3 |
OCSe | Carbonyl selenide | rC=Se | 1.709 | 1.709 | 0.000 | 1 | 3 | |
ICl | Iodine monochloride | rClI | 2.321 | ±0.000 | 2.321 | 0.000 | 1 | 2 |
C3O2 | Carbon suboxide | rC=O | 1.146 | 1.147 | 0.001 | 2 | 4 | |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.052 | 0.001 | 1 | 2 | |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.565 | 0.002 | 1 | 2 |
S2 | Sulfur diatomic | rS=S | 1.889 | 1.892 | 0.003 | 1 | 2 | |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | ±0.000 | 2.099 | 0.003 | 1 | 2 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.896 | 0.004 | 1 | 2 | |
IBr | Iodine monobromide | rBrI | 2.469 | ±0.000 | 2.474 | 0.005 | 1 | 2 |
CH2CHCH2CH3 | 1-Butene | rCC | 1.493 | 1.499 | 0.006 | 2 | 3 | |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.028 | 0.007 | 1 | 2 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.289 | 0.008 | 1 | 2 | |
I2 | Iodine diatomic | rII | 2.665 | 2.673 | 0.008 | 1 | 2 | |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.145 | 0.008 | 1 | 2 |
NCl | nitrogen monochloride | rNCl | 1.611 | ±0.000 | 1.619 | 0.009 | 1 | 2 |
CH2I2 | Diiodomethane | rCH | 1.066 | ±0.015 | 1.075 | 0.009 | 1 | 4 |
LiI | Lithium Iodide | rLiI | 2.392 | ±0.000 | 2.406 | 0.014 | 1 | 2 |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.309 | 0.014 | 1 | 2 | |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.187 | 0.017 | 1 | 2 |
KH | Potassium hydride | rKH | 2.243 | ±0.001 | 2.261 | 0.019 | 1 | 2 |
C3O2 | Carbon suboxide | rC=C | 1.251 | 1.271 | 0.020 | 1 | 2 | |
IO | Iodine monoxide | rIO | 1.868 | ±0.004 | 1.890 | 0.022 | 1 | 2 |
CaC | Calcium monocarbide | rC#Ca | 2.302 | 2.324 | 0.022 | 1 | 2 | |
CaBr | Calcium monobromide | rCaBr | 2.594 | ±0.000 | 2.644 | 0.050 | 1 | 2 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.402 | 0.303 | 1 | 2 |