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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 | |||
LiO | lithium oxide | rLiO | 1.688 | 1.594 | -0.094 | 1 | 2 | |
Si2 | Silicon diatomic | rSiSi | 2.246 | 2.176 | -0.070 | 1 | 2 | |
PS | phosphorus sulfide | rP=S | 1.900 | 1.831 | -0.069 | 1 | 2 | |
NS | Mononitrogen monosulfide | rNS | 1.497 | ±0.000 | 1.453 | -0.044 | 1 | 2 |
MgO | magnesium oxide | rMgO | 1.749 | 1.709 | -0.040 | 1 | 2 | |
CP | Carbon monophosphide | rC#P | 1.562 | 1.531 | -0.032 | 1 | 2 | |
SiN | Silicon nitride | rSiN | 1.575 | 1.544 | -0.031 | 1 | 2 | |
CN | Cyano radical | rC#N | 1.172 | 1.141 | -0.031 | 1 | 2 | |
C2H | Ethynyl radical | rC#C | 1.217 | 1.188 | -0.029 | 1 | 2 | |
LiOH | lithium hydroxide | rOH | 0.969 | 0.952 | -0.017 | 1 | 3 | |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.140 | -0.014 | 1 | 2 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.321 | -0.009 | 1 | 2 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.967 | -0.006 | 1 | 2 |
PO | Phosphorus monoxide | rP=O | 1.476 | 1.470 | -0.006 | 1 | 2 | |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.577 | -0.005 | 1 | 2 | |
CH2NH | Methanimine | rCH | 1.103 | 1.099 | -0.004 | 1 | 3 | |
CH2 | Methylene | rCH | 1.085 | 1.082 | -0.003 | 1 | 2 | |
CH3NH2 | methyl amine | rNH | 1.018 | ±0.001 | 1.016 | -0.002 | 2 | 6 |
CH2PH | Phosphaethene | rCH | 1.090 | ±0.015 | 1.090 | 0.000 | 1 | 3 |
CH3NH2 | methyl amine | rCN | 1.471 | ±0.003 | 1.471 | 0.000 | 1 | 2 |
CH2PH | Phosphaethene | rCH | 1.090 | ±0.015 | 1.090 | 0.000 | 1 | 4 |
DF | Hydrofluoric acid-d | rDF | 0.917 | ±0.000 | 0.918 | 0.001 | 1 | 2 |
HO2 | Hydroperoxy radical | rOH | 0.971 | 0.971 | 0.001 | 1 | 3 | |
H2O | Water | rOH | 0.958 | ±0.000 | 0.959 | 0.001 | 1 | 2 |
HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.918 | 0.001 | 1 | 2 |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.022 | 0.002 | 1 | 2 |
DO | Hydroxyl-d | rDO | 0.970 | 0.972 | 0.002 | 1 | 2 | |
OH | Hydroxyl radical | rOH | 0.970 | 0.972 | 0.002 | 1 | 2 | |
D2 | Deuterium diatomic | rDD | 0.742 | 0.744 | 0.003 | 1 | 2 | |
BCl | boron monochloride | rBCl | 1.719 | ±0.000 | 1.722 | 0.003 | 1 | 2 |
H2 | Hydrogen diatomic | rHH | 0.741 | 0.744 | 0.003 | 1 | 2 | |
HD | Deuterium hydride | rDH | 0.741 | 0.744 | 0.003 | 1 | 2 | |
NH | Imidogen | rNH | 1.036 | 1.040 | 0.004 | 1 | 2 | |
NF | nitrogen fluoride | rNF | 1.317 | 1.321 | 0.004 | 1 | 2 | |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.480 | 0.005 | 1 | 3 | |
C3H6 | Cyclopropane | rCH | 1.083 | 1.088 | 0.005 | 1 | 4 | |
SiH3F | monofluorosilane | rSiH | 1.476 | 1.481 | 0.005 | 1 | 3 | |
C2H2 | Acetylene | rCH | 1.063 | 1.068 | 0.005 | 1 | 3 | |
C2H5I | Ethyl iodide | rHC | 1.093 | 1.099 | 0.006 | 2 | 6 | |
SiH4 | Silane | rSiH | 1.480 | ±0.000 | 1.486 | 0.006 | 1 | 2 |
CH4 | Methane | rCH | 1.087 | ±0.001 | 1.093 | 0.006 | 1 | 2 |
CF | Fluoromethylidyne | rCF | 1.276 | 1.283 | 0.007 | 1 | 2 | |
BeCl | beryllium monochloride | rBeCl | 1.797 | 1.804 | 0.007 | 1 | 2 | |
P2H4 | Diphosphine | rPH | 1.417 | 1.424 | 0.007 | 1 | 3 | |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.572 | 0.008 | 1 | 2 |
P2H4 | Diphosphine | rPH | 1.414 | 1.422 | 0.008 | 1 | 4 | |
BH3 | boron trihydride | rBH | 1.190 | 1.198 | 0.008 | 1 | 2 | |
CH | Methylidyne | rCH | 1.120 | 1.128 | 0.008 | 1 | 2 | |
BF | Boron monofluoride | rBF | 1.267 | ±0.000 | 1.275 | 0.008 | 1 | 2 |
BO | boron monoxide | rB=O | 1.205 | 1.215 | 0.010 | 1 | 2 | |
CH3NH2 | methyl amine | rCH | 1.093 | ±0.000 | 1.103 | 0.010 | 1 | 3 |
C2H3 | vinyl | rCH | 1.085 | 1.096 | 0.011 | 2 | 4 | |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.318 | 0.011 | 1 | 2 | |
MgOH | magnesium hydroxide | rOH | 0.940 | 0.951 | 0.011 | 1 | 3 | |
AlH | aluminum monohydride | rAlH | 1.648 | 1.660 | 0.012 | 1 | 2 | |
AlS | Aluminum sulfide | rAlS | 2.029 | 2.042 | 0.013 | 1 | 2 | |
BeH2 | beryllium dihydride | rBeH | 1.326 | ±0.000 | 1.339 | 0.013 | 1 | 2 |
BH | Boron monohydride | rBH | 1.232 | 1.245 | 0.013 | 1 | 2 | |
PH | phosphorus monohydride | rPH | 1.422 | 1.436 | 0.014 | 1 | 2 | |
C3H6 | Cyclopropane | rCC | 1.501 | 1.515 | 0.014 | 1 | 2 | |
SiH | Silylidyne | rSiH | 1.520 | 1.534 | 0.014 | 1 | 2 | |
BS | boron sulfide | rBS | 1.609 | 1.624 | 0.015 | 1 | 2 | |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.065 | 0.015 | 1 | 2 | |
BeH | beryllium monohydride | rBeH | 1.343 | 1.357 | 0.015 | 1 | 2 | |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.626 | 0.015 | 1 | 2 | |
HS | Mercapto radical | rSH | 1.341 | 1.356 | 0.015 | 1 | 2 | |
DS | Mercapto-d | rSD | 1.341 | 1.356 | 0.016 | 1 | 2 | |
O2 | Oxygen diatomic | rO=O | 1.208 | 1.223 | 0.016 | 1 | 2 | |
DCl | Hydrochloric acid-d | rDCl | 1.275 | ±0.000 | 1.290 | 0.016 | 1 | 2 |
HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.290 | 0.016 | 1 | 2 |
C2H2 | Acetylene | rC#C | 1.203 | 1.219 | 0.016 | 1 | 2 | |
LiH | Lithium Hydride | rLiH | 1.595 | ±0.000 | 1.613 | 0.018 | 1 | 2 |
BeF | Beryllium monofluoride | rBeF | 1.361 | 1.380 | 0.019 | 1 | 2 | |
CO | Carbon monoxide | rC#O | 1.128 | ±0.000 | 1.147 | 0.019 | 1 | 2 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 2.081 | 0.020 | 1 | 2 |
C2H | Ethynyl radical | rCH | 1.047 | 1.068 | 0.021 | 1 | 3 | |
N2 | Nitrogen diatomic | rN#N | 1.098 | 1.119 | 0.021 | 1 | 2 | |
ICN | Cyanogen iodide | rC#N | 1.160 | ±0.000 | 1.182 | 0.021 | 2 | 3 |
NaF | sodium fluoride | rNaF | 1.926 | ±0.000 | 1.948 | 0.023 | 1 | 2 |
CH2I2 | Diiodomethane | rCH | 1.066 | ±0.015 | 1.089 | 0.023 | 1 | 4 |
CCl | carbon monochloride | rCCl | 1.649 | 1.673 | 0.023 | 1 | 2 | |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.618 | 0.023 | 1 | 2 | |
C3H5 | Allyl radical | rCH | 1.069 | 1.093 | 0.024 | 1 | 2 | |
ICN | Cyanogen iodide | rCI | 1.992 | ±0.000 | 2.016 | 0.024 | 1 | 2 |
SiF | silicon monofluoride | rSiF | 1.604 | 1.630 | 0.025 | 1 | 2 | |
NaCl | Sodium Chloride | rNaCl | 2.361 | ±0.000 | 2.386 | 0.025 | 1 | 2 |
MgCl | magnesium monochloride | rMgCl | 2.199 | 2.225 | 0.026 | 1 | 2 | |
BeS | beryllium sulfide | rBe=S | 1.742 | 1.768 | 0.027 | 1 | 2 | |
F2 | Fluorine diatomic | rFF | 1.412 | 1.439 | 0.027 | 1 | 2 | |
LiI | Lithium Iodide | rLiI | 2.392 | ±0.000 | 2.420 | 0.028 | 1 | 2 |
MgOH | magnesium hydroxide | rMgO | 1.767 | 1.795 | 0.028 | 1 | 2 | |
MgH | magnesium monohydride | rMgH | 1.730 | 1.758 | 0.028 | 1 | 2 | |
SiS | silicon monosulfide | rSiS | 1.929 | ±0.000 | 1.957 | 0.028 | 1 | 2 |
ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.625 | 0.028 | 1 | 2 |
AlF | Aluminum monofluoride | rAlF | 1.654 | ±0.000 | 1.684 | 0.029 | 1 | 2 |
PF | phosphorus monofluoride | rFP | 1.593 | 1.624 | 0.031 | 1 | 2 | |
MgS | magnesium sulfide | rMgS | 2.143 | 2.174 | 0.032 | 1 | 2 | |
P2 | Phosphorus diatomic | rP#P | 1.893 | 1.925 | 0.032 | 1 | 2 | |
CS | carbon monosulfide | rC#S | 1.535 | 1.568 | 0.033 | 1 | 2 | |
NaH | sodium hydride | rNaH | 1.887 | ±0.000 | 1.920 | 0.033 | 1 | 2 |
MgF | Magnesium monofluoride | rMgF | 1.750 | 1.784 | 0.034 | 1 | 2 | |
HI+ | Hydrogen iodide cation | rHI | 1.632 | ±0.000 | 1.668 | 0.036 | 1 | 2 |
SO | Sulfur monoxide | rS=O | 1.481 | 1.519 | 0.038 | 1 | 2 | |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.712 | 0.039 | 1 | 2 | |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.737 | 0.040 | 1 | 3 |
PCl | phosphorus chloride | rPCl | 2.018 | 2.058 | 0.040 | 1 | 2 | |
PN | Phosphorus mononitride | rP#N | 1.491 | 1.531 | 0.040 | 1 | 2 | |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.640 | 0.040 | 1 | 2 | |
S2 | Sulfur diatomic | rS=S | 1.889 | 1.930 | 0.040 | 1 | 2 | |
C2 | Carbon diatomic | rC=C | 1.243 | 1.285 | 0.042 | 1 | 2 | |
SiO | Silicon monoxide | rSiO | 1.510 | ±0.000 | 1.557 | 0.048 | 1 | 2 |
SCl | sulfur monochloride | rSCl | 1.975 | 2.031 | 0.056 | 1 | 2 | |
IBr | Iodine monobromide | rBrI | 2.469 | ±0.000 | 2.527 | 0.058 | 1 | 2 |
ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.689 | 0.060 | 1 | 2 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.049 | 0.061 | 1 | 2 | |
ICl | Iodine monochloride | rClI | 2.321 | ±0.000 | 2.388 | 0.067 | 1 | 2 |
IF | Iodine monofluoride | rFI | 1.910 | 1.980 | 0.070 | 1 | 2 | |
I2 | Iodine diatomic | rII | 2.665 | 2.739 | 0.074 | 1 | 2 | |
BeO | beryllium oxide | rBe=O | 1.331 | 1.418 | 0.087 | 1 | 2 | |
FO | Oxygen monofluoride | rFO | 1.354 | 1.495 | 0.141 | 1 | 2 |