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 | 1.093 | -0.437 | 5 | 13 | |
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 2.006 | -0.072 | 1 | 2 |
CH3CH2CH2CH3 | Butane | rCH | 1.117 | 1.095 | -0.022 | 1 | 5 | |
LiOH | lithium hydroxide | rOH | 0.969 | 0.950 | -0.019 | 1 | 3 | |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.303 | -0.018 | 1 | 2 |
CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.100 | -0.016 | 1 | 2 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.776 | -0.014 | 1 | 2 | |
CH3CH2CHO | Propanal | rCH | 1.103 | 1.090 | -0.013 | 1 | 6 | |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.141 | -0.013 | 1 | 2 |
B2H6 | Diborane | rBH | 1.200 | 1.188 | -0.012 | 1 | 5 | |
HS+ | sulfur monohydride cation | rSH | 1.374 | 1.362 | -0.012 | 1 | 2 | |
HI+ | Hydrogen iodide cation | rHI | 1.632 | ±0.000 | 1.621 | -0.011 | 1 | 2 |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.464 | -0.011 | 1 | 2 |
HI | Hydrogen iodide | rHI | 1.609 | ±0.000 | 1.600 | -0.009 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.105 | 1.097 | -0.008 | 2 | 8 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.966 | -0.007 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.115 | 1.109 | -0.006 | 3 | 10 | |
B2H6 | Diborane | rBH | 1.320 | 1.314 | -0.006 | 1 | 3 | |
NH2SH | Thiohydroxylamine | rSH | 1.344 | ±0.029 | 1.338 | -0.006 | 2 | 3 |
CH3CHO | Acetaldehyde | rCH | 1.114 | 1.108 | -0.006 | 1 | 4 | |
CH3CH2CHO | Propanal | rCH | 1.096 | 1.090 | -0.006 | 1 | 5 | |
CH3CCH | propyne | rCH | 1.096 | 1.091 | -0.005 | 1 | 5 | |
CH3I | methyl iodide | rCI | 2.136 | ±0.002 | 2.131 | -0.005 | 1 | 2 |
CH2CO | Ketene | rCH | 1.083 | 1.078 | -0.004 | 1 | 4 | |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.091 | -0.004 | 1 | 4 | |
He2+ | helium diatomic cation | rHeHe | 1.081 | ±0.001 | 1.078 | -0.003 | 1 | 2 |
ICN | Cyanogen iodide | rCI | 1.992 | ±0.000 | 1.989 | -0.003 | 1 | 2 |
CH3CH2CH2CH3 | Butane | rCC | 1.531 | 1.528 | -0.003 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.093 | ±0.006 | 1.090 | -0.003 | 4 | 8 |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.446 | -0.003 | 1 | 2 | |
CH2CHCH2CH3 | 1-Butene | rCC | 1.536 | 1.533 | -0.003 | 1 | 2 | |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.312 | -0.003 | 1 | 2 | |
KrH+ | Protonated Krypton | rHKr | 1.421 | ±0.000 | 1.419 | -0.003 | 1 | 2 |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.094 | ±0.005 | 1.092 | -0.002 | 4 | 10 |
C3H8 | Propane | rCH | 1.096 | 1.094 | -0.002 | 1 | 4 | |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.473 | -0.002 | 1 | 3 | |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.084 | -0.001 | 1 | 2 |
C3H4 | cyclopropene | rCH | 1.088 | 1.087 | -0.001 | 1 | 6 | |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.091 | -0.001 | 1 | 5 | |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.414 | 0.000 | 1 | 2 |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.460 | 0.000 | 1 | 2 | |
CH3CH2SH | ethanethiol | rCH | 1.090 | 1.090 | 0.000 | 2 | 7 | |
CH3CH2CHO | Propanal | rCC | 1.523 | 1.523 | 0.000 | 1 | 2 | |
OH | Hydroxyl radical | rOH | 0.970 | 0.970 | 0.000 | 1 | 2 | |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.435 | 0.000 | 1 | 2 | |
CH3CH2CHO | Propanal | rCC | 1.509 | 1.509 | 0.000 | 2 | 3 | |
HS- | mercapto anion | rSH | 1.343 | 1.344 | 0.000 | 1 | 2 | |
CH3I | methyl iodide | rCH | 1.084 | ±0.003 | 1.085 | 0.001 | 1 | 3 |
C2H5I | Ethyl iodide | rHC | 1.093 | 1.094 | 0.001 | 2 | 6 | |
CI4 | tetraiodomethane | rCI | 2.157 | ±0.010 | 2.158 | 0.001 | 1 | 2 |
CBr4 | Carbon tetrabromide | rCBr | 1.942 | ±0.002 | 1.943 | 0.001 | 1 | 2 |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.092 | 1.094 | 0.002 | 1 | 3 | |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | ±0.006 | 1.779 | 0.002 | 1 | 4 |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.085 | 0.002 | 1 | 3 |
CH3CHO | Acetaldehyde | rCH | 1.086 | 1.088 | 0.002 | 2 | 5 | |
SiH3+ | Silyl cation | rSiH | 1.460 | ±0.010 | 1.463 | 0.003 | 1 | 2 |
C3H4 | cyclopropene | rCH | 1.072 | 1.075 | 0.003 | 2 | 4 | |
CH3CCH | propyne | rCH | 1.060 | 1.063 | 0.003 | 3 | 4 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.088 | ±0.006 | 1.092 | 0.004 | 4 | 6 |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.466 | 0.005 | 1 | 4 | |
CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.930 | 0.005 | 1 | 4 |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.939 | 0.005 | 1 | 2 |
C2H3 | vinyl | rCH | 1.085 | 1.090 | 0.005 | 2 | 4 | |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.703 | 0.006 | 1 | 3 |
CF | Fluoromethylidyne | rCF | 1.276 | 1.282 | 0.006 | 1 | 2 | |
ICl | Iodine monochloride | rClI | 2.321 | ±0.000 | 2.327 | 0.006 | 1 | 2 |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.774 | 0.007 | 1 | 4 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.419 | 0.007 | 1 | 2 | |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.618 | 0.008 | 1 | 2 | |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.058 | 0.008 | 1 | 2 | |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.744 | 0.008 | 1 | 2 |
IF | Iodine monofluoride | rFI | 1.910 | 1.918 | 0.008 | 1 | 2 | |
I2 | Iodine diatomic | rII | 2.665 | 2.674 | 0.008 | 1 | 2 | |
OCSe | Carbonyl selenide | rC=Se | 1.709 | 1.718 | 0.009 | 1 | 3 | |
CH2CHCH2CH3 | 1-Butene | rCC | 1.493 | 1.502 | 0.009 | 2 | 3 | |
SF4 | Sulfur tetrafluoride | rSF | 1.646 | ±0.003 | 1.655 | 0.009 | 1 | 2 |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.592 | 0.010 | 1 | 2 | |
IBr | Iodine monobromide | rBrI | 2.469 | ±0.000 | 2.480 | 0.011 | 1 | 2 |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.590 | 0.011 | 1 | 2 | |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.771 | 0.012 | 1 | 2 |
CH2CO | Ketene | rC=O | 1.162 | 1.174 | 0.012 | 2 | 3 | |
BO | boron monoxide | rB=O | 1.205 | 1.217 | 0.012 | 1 | 2 | |
SF4 | Sulfur tetrafluoride | rSF | 1.545 | ±0.003 | 1.558 | 0.013 | 1 | 4 |
IO | Iodine monoxide | rIO | 1.868 | ±0.004 | 1.881 | 0.013 | 1 | 2 |
ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.642 | 0.014 | 1 | 2 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.297 | 0.016 | 1 | 2 | |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.152 | 0.016 | 1 | 2 |
OCSe | Carbonyl selenide | rC=O | 1.159 | 1.175 | 0.016 | 1 | 2 | |
ICN | Cyanogen iodide | rC#N | 1.160 | ±0.000 | 1.177 | 0.017 | 2 | 3 |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.038 | 0.017 | 1 | 2 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | ±0.000 | 2.113 | 0.017 | 1 | 2 |
CH2I2 | Diiodomethane | rCH | 1.066 | ±0.015 | 1.084 | 0.018 | 1 | 4 |
C2H6O2S | Dimethyl sulfone | rS=O | 1.431 | ±0.004 | 1.449 | 0.018 | 1 | 2 |
SCSe | Carbon sulfide selenide | rC=S | 1.553 | ±0.002 | 1.572 | 0.019 | 1 | 2 |
SCSe | Carbon sulfide selenide | rC=Se | 1.695 | ±0.002 | 1.714 | 0.019 | 1 | 3 |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.584 | 0.020 | 1 | 2 |
NO+ | nitric oxide cation | rN=O | 1.066 | 1.087 | 0.022 | 1 | 2 | |
LiI | Lithium Iodide | rLiI | 2.392 | ±0.000 | 2.415 | 0.023 | 1 | 2 |
XeF2 | Xenon difluoride | rFXe | 1.974 | ±0.000 | 2.000 | 0.026 | 1 | 2 |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.197 | 0.027 | 1 | 2 |
XeF4 | Xenon tetrafluoride | rFXe | 1.935 | ±0.000 | 1.965 | 0.030 | 1 | 2 |
PS | phosphorus sulfide | rP=S | 1.900 | 1.936 | 0.036 | 1 | 2 | |
SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.461 | 0.037 | 1 | 2 | |
SeO2 | Selenium dioxide | rSeO | 1.607 | ±0.001 | 1.649 | 0.042 | 1 | 2 |
KH | Potassium hydride | rKH | 2.243 | ±0.001 | 2.322 | 0.080 | 1 | 2 |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.415 | 0.316 | 1 | 2 | |
CaO | Calcium monoxide | rOCa | 1.822 | 2.222 | 0.400 | 1 | 2 |