IV.D.8. |
Average Bond Length Differences by Model Chemistry
Calculated at ROHF/6-31G**
Species | Name | Bond type | Bond Length (Å) | |||||
---|---|---|---|---|---|---|---|---|
Experimental | unc. | Calculated | Difference | atom1 | atom2 | |||
O2 | Oxygen diatomic | rO=O | 1.208 | 1.163 | -0.045 | 1 | 2 | |
SiC | silicon monocarbide | rCSi | 1.722 | 1.680 | -0.042 | 1 | 2 | |
O2+ | diatomic oxygen cation | rOO | 1.116 | 1.075 | -0.041 | 1 | 2 | |
C2H2O2 | Ethanedial | rCH | 1.132 | 1.092 | -0.040 | 1 | 3 | |
CP | Carbon monophosphide | rC#P | 1.562 | 1.524 | -0.038 | 1 | 2 | |
SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.603 | -0.036 | 1 | 2 |
SiN | Silicon nitride | rSiN | 1.575 | 1.540 | -0.035 | 1 | 2 | |
BN | boron nitride | rB=N | 1.325 | 1.290 | -0.035 | 1 | 2 | |
CN | Cyano radical | rC#N | 1.172 | 1.137 | -0.034 | 1 | 2 | |
SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.392 | -0.032 | 1 | 2 | |
C2H | Ethynyl radical | rC#C | 1.217 | 1.185 | -0.031 | 1 | 2 | |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.290 | -0.031 | 1 | 2 |
HS+ | sulfur monohydride cation | rSH | 1.374 | 1.344 | -0.031 | 1 | 2 | |
N3 | azide radical | rNN | 1.181 | 1.151 | -0.031 | 1 | 2 | |
HF+ | hydrogen fluoride cation | rHF | 1.014 | 0.985 | -0.030 | 1 | 2 | |
FO | Oxygen monofluoride | rFO | 1.354 | 1.325 | -0.029 | 1 | 2 | |
CH3OCl | methyl hypochlorite | rCH | 1.111 | ±0.018 | 1.082 | -0.029 | 3 | 4 |
Se2 | Selenium diatomic | rSe=Se | 2.166 | ±0.001 | 2.137 | -0.029 | 1 | 2 |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.125 | -0.029 | 1 | 2 |
AsH | Arsenic monohydride | rAsH | 1.535 | ±0.001 | 1.507 | -0.028 | 1 | 2 |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.447 | -0.028 | 1 | 2 |
CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.088 | -0.028 | 1 | 2 |
NSe | Nitrogen monoselenide | rN=Se | 1.652 | 1.627 | -0.025 | 1 | 2 | |
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 2.053 | -0.024 | 1 | 2 |
C2H2+ | acetylene cation | rC=C | 1.253 | ±0.001 | 1.230 | -0.023 | 1 | 2 |
HO2 | Hydroperoxy radical | rOH | 0.971 | 0.949 | -0.021 | 1 | 3 | |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.769 | -0.021 | 1 | 2 | |
PO | Phosphorus monoxide | rP=O | 1.476 | 1.456 | -0.020 | 1 | 2 | |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.429 | -0.020 | 1 | 2 | |
BO | boron monoxide | rB=O | 1.205 | 1.185 | -0.019 | 1 | 2 | |
AlS | Aluminum sulfide | rAlS | 2.029 | 2.010 | -0.019 | 1 | 2 | |
HO2 | Hydroperoxy radical | rOO | 1.331 | 1.312 | -0.019 | 1 | 2 | |
Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.874 | -0.018 | 1 | 2 | |
PS | phosphorus sulfide | rP=S | 1.900 | 1.883 | -0.017 | 1 | 2 | |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.298 | -0.017 | 1 | 2 | |
COBr2 | Carbonic dibromide | rC=O | 1.172 | ±0.003 | 1.155 | -0.017 | 1 | 2 |
NS | Mononitrogen monosulfide | rNS | 1.497 | ±0.000 | 1.480 | -0.017 | 1 | 2 |
He2+ | helium diatomic cation | rHeHe | 1.081 | ±0.001 | 1.065 | -0.016 | 1 | 2 |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.444 | -0.016 | 1 | 2 | |
ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.613 | -0.016 | 1 | 2 |
DO | Hydroxyl-d | rDO | 0.970 | 0.954 | -0.016 | 1 | 2 | |
OH | Hydroxyl radical | rOH | 0.970 | 0.954 | -0.015 | 1 | 2 | |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.400 | -0.015 | 1 | 2 |
SO | Sulfur monoxide | rS=O | 1.481 | 1.466 | -0.015 | 1 | 2 | |
MgF | Magnesium monofluoride | rMgF | 1.750 | 1.736 | -0.014 | 1 | 2 | |
NH | Imidogen | rNH | 1.036 | 1.022 | -0.014 | 1 | 2 | |
S2 | Sulfur diatomic | rS=S | 1.889 | 1.876 | -0.013 | 1 | 2 | |
CH2 | Methylene | rCH | 1.085 | 1.072 | -0.013 | 1 | 2 | |
AsF | Arsenic monofluoride | rFAs | 1.736 | ±0.001 | 1.723 | -0.013 | 1 | 2 |
GaAs | Gallium arsenide | rGa#As | 2.530 | ±0.020 | 2.518 | -0.012 | 1 | 2 |
GaF | Gallium monofluoride | rFGa | 1.774 | ±0.000 | 1.762 | -0.012 | 1 | 2 |
NO- | nitric oxide anion | rN=O | 1.258 | ±0.010 | 1.247 | -0.011 | 1 | 2 |
CH | Methylidyne | rCH | 1.120 | 1.110 | -0.010 | 1 | 2 | |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.085 | -0.010 | 1 | 4 | |
HS | Mercapto radical | rSH | 1.341 | 1.331 | -0.010 | 1 | 2 | |
CF | Fluoromethylidyne | rCF | 1.276 | 1.267 | -0.010 | 1 | 2 | |
CBr4 | Carbon tetrabromide | rCBr | 1.942 | ±0.002 | 1.932 | -0.010 | 1 | 2 |
DS | Mercapto-d | rSD | 1.341 | 1.331 | -0.009 | 1 | 2 | |
CH2CHF | Ethene, fluoro- | rCH | 1.082 | 1.073 | -0.009 | 1 | 4 | |
C2H2O2 | Ethanedial | rCC | 1.526 | 1.517 | -0.009 | 1 | 2 | |
PH | phosphorus monohydride | rPH | 1.422 | 1.414 | -0.009 | 1 | 2 | |
GeH | germylidene | rGeH | 1.588 | 1.580 | -0.008 | 1 | 2 | |
CH3CH2SH | ethanethiol | rCH | 1.090 | 1.082 | -0.008 | 2 | 7 | |
MgOH | magnesium hydroxide | rOH | 0.940 | 0.933 | -0.007 | 1 | 3 | |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.085 | -0.007 | 1 | 5 | |
BS | boron sulfide | rBS | 1.609 | 1.602 | -0.007 | 1 | 2 | |
CBrClF2 | Methane, bromochlorodifluoro- | rCBr | 1.932 | ±0.004 | 1.925 | -0.007 | 1 | 2 |
C2H2+ | acetylene cation | rCH | 1.077 | ±0.005 | 1.071 | -0.005 | 1 | 3 |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.077 | -0.005 | 1 | 3 |
C2H3 | vinyl | rCH | 1.085 | 1.080 | -0.005 | 2 | 4 | |
MgOH | magnesium hydroxide | rMgO | 1.767 | 1.762 | -0.005 | 1 | 2 | |
SiH3+ | Silyl cation | rSiH | 1.460 | ±0.010 | 1.455 | -0.005 | 1 | 2 |
GeF | Germanium monofluoride | rFGe | 1.745 | 1.741 | -0.004 | 1 | 2 | |
SiH | Silylidyne | rSiH | 1.520 | 1.516 | -0.004 | 1 | 2 | |
HS- | mercapto anion | rSH | 1.343 | 1.339 | -0.004 | 1 | 2 | |
CH2CHF | Ethene, fluoro- | rCH | 1.077 | 1.074 | -0.003 | 2 | 5 | |
SF | Monosulfur monofluoride | rSF | 1.599 | 1.597 | -0.003 | 1 | 2 | |
CH3OCl | methyl hypochlorite | rCH | 1.086 | ±0.018 | 1.083 | -0.003 | 3 | 5 |
SiF | silicon monofluoride | rSiF | 1.604 | 1.604 | 0.000 | 1 | 2 | |
CH3CH2O | Ethoxy radical | rCH | 1.085 | 1.085 | 0.000 | 1 | 5 | |
CH3CH2O | Ethoxy radical | rCH | 1.086 | 1.086 | 0.000 | 1 | 4 | |
CH3CH2O | Ethoxy radical | rCH | 1.088 | 1.089 | 0.001 | 2 | 7 | |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.581 | 0.001 | 1 | 2 | |
SiF2 | Silicon difluoride | rFSi | 1.590 | ±0.000 | 1.592 | 0.002 | 1 | 2 |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | ±0.000 | 2.098 | 0.002 | 1 | 2 |
PF | phosphorus monofluoride | rFP | 1.593 | 1.595 | 0.002 | 1 | 2 | |
BeH | beryllium monohydride | rBeH | 1.343 | 1.345 | 0.002 | 1 | 2 | |
BeF | Beryllium monofluoride | rBeF | 1.361 | 1.364 | 0.003 | 1 | 2 | |
MgH | magnesium monohydride | rMgH | 1.730 | 1.736 | 0.006 | 1 | 2 | |
LiO | lithium oxide | rLiO | 1.688 | 1.697 | 0.008 | 1 | 2 | |
C3H5 | Allyl radical | rCH | 1.069 | 1.079 | 0.010 | 1 | 2 | |
C2H | Ethynyl radical | rCH | 1.047 | 1.057 | 0.010 | 1 | 3 | |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.947 | 0.013 | 1 | 2 |
AlC | Aluminum carbide | rC=Al | 1.955 | 1.970 | 0.015 | 1 | 2 | |
BeCl | beryllium monochloride | rBeCl | 1.797 | 1.817 | 0.020 | 1 | 2 | |
CuH | Copper monohydride | rCuH | 1.463 | 1.486 | 0.023 | 1 | 2 | |
SCl | sulfur monochloride | rSCl | 1.975 | 2.000 | 0.025 | 1 | 2 | |
ClO | Monochlorine monoxide | rClO | 1.596 | ±0.001 | 1.622 | 0.026 | 1 | 2 |
SiCl | Clorosilylidyne | rSiCl | 2.061 | ±0.000 | 2.090 | 0.028 | 1 | 2 |
CCl | carbon monochloride | rCCl | 1.649 | 1.681 | 0.032 | 1 | 2 | |
MgCl | magnesium monochloride | rMgCl | 2.199 | 2.234 | 0.035 | 1 | 2 | |
GeCl | Germanium monochloride | rClGe | 2.164 | ±0.000 | 2.203 | 0.040 | 1 | 2 |
AlN | Aluminum nitride | rN#Al | 1.786 | 1.827 | 0.041 | 1 | 2 | |
CuO | Copper Monoxide | rCuO | 1.724 | ±0.000 | 1.767 | 0.043 | 1 | 2 |
B2 | Boron diatomic | rBB | 1.590 | 1.634 | 0.044 | 1 | 2 | |
NCl | nitrogen monochloride | rNCl | 1.611 | ±0.000 | 1.664 | 0.053 | 1 | 2 |
BrO | Bromine monoxide | rOBr | 1.718 | 1.772 | 0.055 | 1 | 2 | |
TiCl | Titanium Monochloride | rClTi | 2.265 | ±0.000 | 2.340 | 0.075 | 1 | 2 |
KH | Potassium hydride | rKH | 2.243 | ±0.001 | 2.320 | 0.078 | 1 | 2 |
AlO | Aluminum monoxide | rAlO | 1.618 | 1.704 | 0.086 | 1 | 2 | |
CaH | Calcium monohydride | rCaH | 2.003 | ±0.000 | 2.122 | 0.120 | 1 | 2 |
CaBr | Calcium monobromide | rCaBr | 2.594 | ±0.000 | 2.715 | 0.121 | 1 | 2 |
CaCl | calcium monochloride | rClCa | 2.437 | 2.583 | 0.146 | 1 | 2 | |
CrH | Chromium hydride | rHCr | 1.655 | ±0.001 | 1.816 | 0.161 | 1 | 2 |