IV.D.8. |
Average Bond Length Differences by Model Chemistry
Calculated at CCSD=FULL/cc-pVQZ
Species | Name | Bond type | Bond Length (Å) | |||||
---|---|---|---|---|---|---|---|---|
Experimental | unc. | Calculated | Difference | atom1 | atom2 | |||
NaH | sodium hydride | rNaH | 1.887 | ±0.000 | 1.762 | -0.124 | 1 | 2 |
Na2 | Sodium diatomic | rNaNa | 3.079 | 2.965 | -0.114 | 1 | 2 | |
NaLi | lithium sodium | rLiNa | 2.889 | 2.813 | -0.076 | 1 | 2 | |
Li2 | Lithium diatomic | rLiLi | 2.673 | 2.623 | -0.050 | 1 | 2 | |
AsH | Arsenic monohydride | rAsH | 1.535 | ±0.001 | 1.499 | -0.036 | 1 | 2 |
GeH | germylidene | rGeH | 1.588 | 1.555 | -0.033 | 1 | 2 | |
HNO3 | Nitric acid | rNO | 1.406 | 1.375 | -0.031 | 1 | 2 | |
AlNC | Aluminum isocyanide | rAlN | 1.855 | ±0.005 | 1.824 | -0.031 | 1 | 2 |
ScH | Scandium monohydride | rScH | 1.775 | ±0.000 | 1.747 | -0.028 | 1 | 2 |
AlC | Aluminum carbide | rC=Al | 1.955 | 1.928 | -0.027 | 1 | 2 | |
LiOH | lithium hydroxide | rOH | 0.969 | 0.944 | -0.026 | 1 | 3 | |
ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.572 | -0.024 | 1 | 2 |
F2 | Fluorine diatomic | rFF | 1.412 | 1.389 | -0.023 | 1 | 2 | |
HOBr | Hypobromous acid | rBrO | 1.834 | 1.811 | -0.023 | 2 | 3 | |
AlBr | Aluminum monobromide | rAlBr | 2.295 | 2.272 | -0.023 | 1 | 2 | |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.453 | -0.022 | 1 | 2 |
SeO2 | Selenium dioxide | rSeO | 1.607 | ±0.001 | 1.585 | -0.022 | 1 | 2 |
HSiCl | Chlorosilylene | rSiH | 1.525 | ±0.005 | 1.504 | -0.021 | 1 | 3 |
AlCl | Aluminum monochloride | rAlCl | 2.130 | ±0.000 | 2.110 | -0.020 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.302 | -0.018 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.103 | 1.085 | -0.018 | 1 | 6 | |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 0.997 | -0.018 | 1 | 2 | |
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 2.060 | -0.018 | 1 | 2 |
GaF | Gallium monofluoride | rFGa | 1.774 | ±0.000 | 1.757 | -0.017 | 1 | 2 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.608 | -0.017 | 1 | 2 | |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.728 | -0.017 | 1 | 2 | |
B2H6 | Diborane | rBH | 1.200 | 1.183 | -0.017 | 1 | 5 | |
GeH3F | monofluorogermane | rGeH | 1.515 | ±0.000 | 1.498 | -0.017 | 1 | 3 |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.681 | -0.017 | 1 | 3 |
SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.623 | -0.017 | 1 | 2 |
HCCl | Chloromethylene | rCH | 1.119 | ±0.036 | 1.102 | -0.017 | 1 | 3 |
OCSe | Carbonyl selenide | rC=O | 1.159 | 1.143 | -0.016 | 1 | 2 | |
C2H | Ethynyl radical | rC#C | 1.217 | 1.200 | -0.016 | 1 | 2 | |
CH2NH | Methanimine | rCH | 1.103 | 1.087 | -0.016 | 1 | 3 | |
SiC | silicon monocarbide | rCSi | 1.722 | 1.706 | -0.016 | 1 | 2 | |
NSe | Nitrogen monoselenide | rN=Se | 1.652 | 1.636 | -0.016 | 1 | 2 | |
CH3NH2 | methyl amine | rCN | 1.471 | ±0.003 | 1.456 | -0.015 | 1 | 2 |
FO | Oxygen monofluoride | rFO | 1.354 | 1.339 | -0.015 | 1 | 2 | |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.775 | -0.015 | 1 | 2 | |
SeCl2 | Selenium Dichloride | rClSe | 2.157 | ±0.003 | 2.142 | -0.015 | 1 | 2 |
H2CSe | Selenoformaldehyde | rC=Se | 1.753 | 1.738 | -0.015 | 1 | 2 | |
BeO | beryllium oxide | rBe=O | 1.331 | 1.316 | -0.015 | 1 | 2 | |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.959 | -0.015 | 1 | 2 |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.722 | -0.014 | 1 | 2 |
ArH+ | Argon hydride cation | rArH | 1.292 | ±0.000 | 1.278 | -0.014 | 1 | 2 |
GeH3F | monofluorogermane | rGeF | 1.731 | ±0.000 | 1.717 | -0.014 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.105 | 1.091 | -0.014 | 2 | 8 | |
GeS | Germanium monosulfide | rS=Ge | 2.012 | ±0.000 | 1.998 | -0.014 | 1 | 2 |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.461 | -0.014 | 1 | 3 | |
B2H6 | Diborane | rBH | 1.320 | 1.306 | -0.014 | 1 | 3 | |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.103 | -0.014 | 1 | 2 | |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.745 | -0.014 | 1 | 2 |
Se2 | Selenium diatomic | rSe=Se | 2.166 | ±0.001 | 2.153 | -0.013 | 1 | 2 |
SiH3F | monofluorosilane | rSiH | 1.476 | 1.463 | -0.013 | 1 | 3 | |
O2 | Oxygen diatomic | rO=O | 1.208 | 1.194 | -0.013 | 1 | 2 | |
CH3CH2CHO | Propanal | rCH | 1.115 | 1.102 | -0.013 | 3 | 10 | |
N3 | azide radical | rNN | 1.181 | 1.168 | -0.013 | 1 | 2 | |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.141 | -0.013 | 1 | 2 |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.318 | -0.013 | 1 | 2 | |
PS | phosphorus sulfide | rP=S | 1.900 | 1.887 | -0.013 | 1 | 2 | |
GeF+ | Germanium monofluoride cation | rFGe | 1.665 | ±0.000 | 1.653 | -0.013 | 1 | 2 |
CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.912 | -0.013 | 1 | 4 |
HS+ | sulfur monohydride cation | rSH | 1.374 | 1.362 | -0.013 | 1 | 2 | |
CH3CHO | Acetaldehyde | rCH | 1.114 | 1.102 | -0.012 | 1 | 4 | |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.448 | -0.012 | 1 | 2 | |
CH2PH | Phosphaethene | rCH | 1.090 | ±0.015 | 1.078 | -0.012 | 1 | 3 |
SiH4 | Silane | rSiH | 1.480 | ±0.000 | 1.468 | -0.012 | 1 | 2 |
AsF | Arsenic monofluoride | rFAs | 1.736 | ±0.001 | 1.724 | -0.012 | 1 | 2 |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.570 | -0.012 | 1 | 2 | |
CH2 | Methylene | rCH | 1.085 | 1.073 | -0.012 | 1 | 2 | |
CN | Cyano radical | rC#N | 1.172 | 1.160 | -0.012 | 1 | 2 | |
BN | boron nitride | rB=N | 1.325 | 1.313 | -0.012 | 1 | 2 | |
CSe | Carbon monoselenide | rC=Se | 1.676 | ±0.000 | 1.665 | -0.012 | 1 | 2 |
NaF | sodium fluoride | rNaF | 1.926 | ±0.000 | 1.914 | -0.011 | 1 | 2 |
CH3NH2 | methyl amine | rNH | 1.018 | ±0.001 | 1.007 | -0.011 | 2 | 6 |
CF | Fluoromethylidyne | rCF | 1.276 | 1.265 | -0.011 | 1 | 2 | |
H2CSe | Selenoformaldehyde | rHC | 1.090 | 1.079 | -0.011 | 1 | 3 | |
NO+ | nitric oxide cation | rN=O | 1.066 | 1.055 | -0.011 | 1 | 2 | |
NH4+ | ammonium cation | rHN | 1.029 | ±0.000 | 1.018 | -0.011 | 1 | 2 |
SiH | Silylidyne | rSiH | 1.520 | 1.509 | -0.011 | 1 | 2 | |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.923 | -0.011 | 1 | 2 |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.438 | -0.011 | 1 | 2 | |
CH3CH2CHO | Propanal | rCH | 1.096 | 1.085 | -0.011 | 1 | 5 | |
CH2PH | Phosphaethene | rCH | 1.090 | ±0.015 | 1.080 | -0.010 | 1 | 4 |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.271 | -0.010 | 1 | 2 | |
LiH | Lithium Hydride | rLiH | 1.595 | ±0.000 | 1.585 | -0.010 | 1 | 2 |
C2H2+ | acetylene cation | rC=C | 1.253 | ±0.001 | 1.243 | -0.010 | 1 | 2 |
SiH+ | silicon monohydride cation | rSiH | 1.504 | 1.494 | -0.010 | 1 | 2 | |
CH2CO | Ketene | rCH | 1.083 | 1.073 | -0.010 | 1 | 4 | |
CH3CH2CHO | Propanal | rCC | 1.509 | 1.499 | -0.010 | 2 | 3 | |
SCSe | Carbon sulfide selenide | rC=Se | 1.695 | ±0.002 | 1.685 | -0.010 | 1 | 3 |
CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.106 | -0.009 | 1 | 2 |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.405 | -0.009 | 1 | 2 |
PN | Phosphorus mononitride | rP#N | 1.491 | 1.482 | -0.009 | 1 | 2 | |
CH3CH2CHO | Propanal | rCC | 1.523 | 1.514 | -0.009 | 1 | 2 | |
CHF3 | Methane, trifluoro- | rCH | 1.091 | ±0.014 | 1.082 | -0.009 | 1 | 2 |
LiO | lithium oxide | rLiO | 1.688 | 1.680 | -0.009 | 1 | 2 | |
KrH+ | Protonated Krypton | rHKr | 1.421 | ±0.000 | 1.413 | -0.008 | 1 | 2 |
CH2CO | Ketene | rC=O | 1.162 | 1.154 | -0.008 | 2 | 3 | |
SCSe | Carbon sulfide selenide | rC=S | 1.553 | ±0.002 | 1.545 | -0.008 | 1 | 2 |
HCCl | Chloromethylene | rCCl | 1.696 | ±0.003 | 1.688 | -0.008 | 1 | 2 |
GaBr | Gallium monobromide | rGaBr | 2.352 | ±0.000 | 2.345 | -0.008 | 1 | 2 |
OPCl | Phosphorus oxychloride | rP=O | 1.462 | ±0.011 | 1.454 | -0.008 | 1 | 2 |
SiH3+ | Silyl cation | rSiH | 1.460 | ±0.010 | 1.452 | -0.008 | 1 | 2 |
HNCNH | diiminomethane | rC=N | 1.224 | ±0.001 | 1.217 | -0.008 | 1 | 2 |
NS | Mononitrogen monosulfide | rNS | 1.497 | ±0.000 | 1.489 | -0.008 | 1 | 2 |
ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.621 | -0.007 | 1 | 2 |
SSO | Disulfur monoxide | rS=O | 1.456 | 1.449 | -0.007 | 1 | 2 | |
CN- | cyanide anion | rC#N | 1.177 | ±0.004 | 1.170 | -0.007 | 1 | 2 |
BF | Boron monofluoride | rBF | 1.267 | ±0.000 | 1.260 | -0.007 | 1 | 2 |
SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.417 | -0.007 | 1 | 2 | |
N2 | Nitrogen diatomic | rN#N | 1.098 | 1.091 | -0.007 | 1 | 2 | |
P2 | Phosphorus diatomic | rP#P | 1.893 | 1.887 | -0.007 | 1 | 2 | |
BO | boron monoxide | rB=O | 1.205 | 1.198 | -0.007 | 1 | 2 | |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.078 | -0.007 | 1 | 2 |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.455 | -0.007 | 1 | 4 | |
CO | Carbon monoxide | rC#O | 1.128 | ±0.000 | 1.122 | -0.006 | 1 | 2 |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.604 | -0.006 | 1 | 2 | |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.593 | -0.006 | 1 | 2 | |
PF5 | Phosphorus pentafluoride | rFP | 1.577 | 1.571 | -0.006 | 1 | 5 | |
SiO | Silicon monoxide | rSiO | 1.510 | ±0.000 | 1.504 | -0.006 | 1 | 2 |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.558 | -0.006 | 1 | 2 |
CH2CHF | Ethene, fluoro- | rCH | 1.082 | 1.076 | -0.006 | 1 | 4 | |
HO2 | Hydroperoxy radical | rOH | 0.971 | 0.965 | -0.006 | 1 | 3 | |
AlF | Aluminum monofluoride | rAlF | 1.654 | ±0.000 | 1.649 | -0.006 | 1 | 2 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.712 | -0.005 | 1 | 2 | |
PO | Phosphorus monoxide | rP=O | 1.476 | 1.470 | -0.005 | 1 | 2 | |
SSO | Disulfur monoxide | rS=S | 1.884 | 1.879 | -0.005 | 2 | 3 | |
C3H4 | cyclopropene | rCH | 1.088 | 1.083 | -0.005 | 1 | 6 | |
SiF | silicon monofluoride | rSiF | 1.604 | 1.599 | -0.005 | 1 | 2 | |
C2H2 | Acetylene | rC#C | 1.203 | 1.198 | -0.005 | 1 | 2 | |
CH | Methylidyne | rCH | 1.120 | 1.115 | -0.005 | 1 | 2 | |
CH2F2 | Methane, difluoro- | rCF | 1.351 | ±0.001 | 1.346 | -0.005 | 1 | 4 |
OH- | hydroxide anion | rOH | 0.964 | 0.959 | -0.005 | 1 | 2 | |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.762 | -0.005 | 1 | 4 |
BH | Boron monohydride | rBH | 1.232 | 1.228 | -0.004 | 1 | 2 | |
SiH3F | monofluorosilane | rSiF | 1.595 | 1.590 | -0.004 | 1 | 2 | |
CHF3 | Methane, trifluoro- | rCF | 1.328 | ±0.003 | 1.324 | -0.004 | 1 | 3 |
GeCl | Germanium monochloride | rClGe | 2.164 | ±0.000 | 2.159 | -0.004 | 1 | 2 |
CaO | Calcium monoxide | rOCa | 1.822 | 1.818 | -0.004 | 1 | 2 | |
BH3 | boron trihydride | rBH | 1.190 | 1.186 | -0.004 | 1 | 2 | |
SiS | silicon monosulfide | rSiS | 1.929 | ±0.000 | 1.925 | -0.004 | 1 | 2 |
H2O | Water | rOH | 0.958 | ±0.000 | 0.954 | -0.004 | 1 | 2 |
OH | Hydroxyl radical | rOH | 0.970 | 0.966 | -0.004 | 1 | 2 | |
SO | Sulfur monoxide | rS=O | 1.481 | 1.477 | -0.004 | 1 | 2 | |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.132 | -0.004 | 1 | 2 |
HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.913 | -0.004 | 1 | 2 |
OCSe | Carbonyl selenide | rC=Se | 1.709 | 1.705 | -0.004 | 1 | 3 | |
PH | phosphorus monohydride | rPH | 1.422 | 1.418 | -0.004 | 1 | 2 | |
CHONH2 | formamide | rNH | 1.001 | 0.997 | -0.004 | 3 | 6 | |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.575 | -0.004 | 1 | 2 | |
C2 | Carbon diatomic | rC=C | 1.243 | 1.239 | -0.004 | 1 | 2 | |
C2H2 | Acetylene | rCH | 1.063 | 1.059 | -0.004 | 1 | 3 | |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.167 | -0.003 | 1 | 2 |
PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.531 | -0.003 | 1 | 2 | |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.304 | -0.003 | 1 | 2 | |
BeH | beryllium monohydride | rBeH | 1.343 | 1.340 | -0.003 | 1 | 2 | |
CH4 | Methane | rCH | 1.087 | ±0.001 | 1.084 | -0.003 | 1 | 2 |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.889 | -0.003 | 1 | 2 | |
CH3CHO | Acetaldehyde | rCH | 1.086 | 1.083 | -0.003 | 2 | 5 | |
HOBr | Hypobromous acid | rOH | 0.961 | 0.958 | -0.003 | 1 | 2 | |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.080 | -0.003 | 1 | 3 |
MgH | magnesium monohydride | rMgH | 1.730 | 1.727 | -0.003 | 1 | 2 | |
C3H4 | cyclopropene | rCH | 1.072 | 1.070 | -0.002 | 2 | 4 | |
GaAs | Gallium arsenide | rGa#As | 2.530 | ±0.020 | 2.528 | -0.002 | 1 | 2 |
C2H2+ | acetylene cation | rCH | 1.077 | ±0.005 | 1.075 | -0.002 | 1 | 3 |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.313 | -0.002 | 1 | 2 | |
HS | Mercapto radical | rSH | 1.341 | 1.339 | -0.002 | 1 | 2 | |
HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.273 | -0.001 | 1 | 2 |
CH2CHF | Ethene, fluoro- | rCH | 1.077 | 1.076 | -0.001 | 2 | 5 | |
SiF2 | Silicon difluoride | rFSi | 1.590 | ±0.000 | 1.589 | -0.001 | 1 | 2 |
CH3NH2 | methyl amine | rCH | 1.093 | ±0.000 | 1.092 | -0.001 | 1 | 3 |
S2 | Sulfur diatomic | rS=S | 1.889 | 1.888 | -0.001 | 1 | 2 | |
CHONH2 | formamide | rNH | 1.001 | 1.000 | -0.001 | 3 | 5 | |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.020 | -0.001 | 1 | 2 |
CaC | Calcium monocarbide | rC#Ca | 2.302 | 2.301 | -0.001 | 1 | 2 | |
HS- | mercapto anion | rSH | 1.343 | 1.342 | -0.001 | 1 | 2 | |
B2 | Boron diatomic | rBB | 1.590 | 1.590 | 0.000 | 1 | 2 | |
BeH2 | beryllium dihydride | rBeH | 1.326 | ±0.000 | 1.326 | 0.000 | 1 | 2 |
He2+ | helium diatomic cation | rHeHe | 1.081 | ±0.001 | 1.081 | 0.000 | 1 | 2 |
C2H3 | vinyl | rCH | 1.085 | 1.085 | 0.000 | 2 | 4 | |
OPCl | Phosphorus oxychloride | rPCl | 2.059 | ±0.004 | 2.059 | 0.000 | 1 | 3 |
CH2F2 | Methane, difluoro- | rCH | 1.084 | ±0.003 | 1.084 | 0.000 | 1 | 2 |
H2 | Hydrogen diatomic | rHH | 0.741 | 0.742 | 0.000 | 1 | 2 | |
NO- | nitric oxide anion | rN=O | 1.258 | ±0.010 | 1.259 | 0.001 | 1 | 2 |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.052 | 0.001 | 1 | 2 | |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | ±0.000 | 2.097 | 0.001 | 1 | 2 |
CaH | Calcium monohydride | rCaH | 2.003 | ±0.000 | 2.006 | 0.003 | 1 | 2 |
SCl2 | Sulfur dichloride | rSCl | 2.013 | ±0.001 | 2.016 | 0.003 | 1 | 2 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 2.065 | 0.003 | 1 | 2 |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 1.991 | 0.004 | 1 | 2 | |
NCl | nitrogen monochloride | rNCl | 1.611 | ±0.000 | 1.616 | 0.006 | 1 | 2 |
SCl | sulfur monochloride | rSCl | 1.975 | 1.982 | 0.006 | 1 | 2 | |
HSiCl | Chlorosilylene | rSiCl | 2.067 | ±0.003 | 2.075 | 0.008 | 1 | 2 |
C3H5 | Allyl radical | rCH | 1.069 | 1.081 | 0.012 | 1 | 2 | |
C2H | Ethynyl radical | rCH | 1.047 | 1.060 | 0.013 | 1 | 3 | |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.735 | 0.021 | 1 | 3 | |
NaCl | Sodium Chloride | rNaCl | 2.361 | ±0.000 | 2.382 | 0.021 | 1 | 2 |
CaBr | Calcium monobromide | rCaBr | 2.594 | ±0.000 | 2.616 | 0.022 | 1 | 2 |