IV.D.8. |
Average Bond Length Differences by Model Chemistry
Calculated at MP4=FULL/6-311+G(3df,2p)
Species | Name | Bond type | Bond Length (Å) | |||||
---|---|---|---|---|---|---|---|---|
Experimental | unc. | Calculated | Difference | atom1 | atom2 | |||
C4H10O | Methyl propyl ether | rCC | 1.530 | 1.092 | -0.438 | 5 | 13 | |
SiP | Silicon monophosphide | rSiP | 2.078 | ±0.002 | 2.002 | -0.075 | 1 | 2 |
PS | phosphorus sulfide | rP=S | 1.900 | 1.835 | -0.065 | 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 | |
CO+ | carbon monoxide cation | rC=O | 1.115 | ±0.000 | 1.097 | -0.018 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | rHCl | 1.321 | ±0.000 | 1.303 | -0.017 | 1 | 2 |
HeH+ | Helium hydride cation | rHHe | 0.790 | 0.776 | -0.014 | 1 | 2 | |
B2H6 | Diborane | rBH | 1.200 | 1.186 | -0.014 | 1 | 5 | |
NO | Nitric oxide | rN=O | 1.154 | ±0.000 | 1.141 | -0.013 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.103 | 1.090 | -0.013 | 1 | 6 | |
ArH+ | Argon hydride cation | rArH | 1.292 | ±0.000 | 1.279 | -0.013 | 1 | 2 |
CH2NH | Methanimine | rCH | 1.103 | 1.092 | -0.011 | 1 | 3 | |
HS+ | sulfur monohydride cation | rSH | 1.374 | 1.363 | -0.011 | 1 | 2 | |
HSe | Selenium monohydride | rSeH | 1.475 | ±0.010 | 1.466 | -0.009 | 1 | 2 |
B2H6 | Diborane | rBH | 1.320 | 1.311 | -0.009 | 1 | 3 | |
CH3CH2CHO | Propanal | rCH | 1.105 | 1.097 | -0.008 | 2 | 8 | |
C5H6 | Propellane | rCC | 1.525 | ±0.002 | 1.517 | -0.008 | 1 | 2 |
HOCl | hypochlorous acid | rOH | 0.973 | ±0.002 | 0.966 | -0.007 | 1 | 2 |
CH3CH2CHO | Propanal | rCH | 1.096 | 1.090 | -0.006 | 1 | 5 | |
CH3CH2CHO | Propanal | rCH | 1.115 | 1.109 | -0.006 | 3 | 10 | |
CH3CH2CH2CH3 | Butane | rCC | 1.531 | 1.525 | -0.006 | 1 | 2 | |
CH3CCH | propyne | rCH | 1.096 | 1.090 | -0.006 | 1 | 5 | |
CH2CHCH2CH3 | 1-Butene | rCC | 1.536 | 1.530 | -0.006 | 1 | 2 | |
CH3CHO | Acetaldehyde | rCH | 1.114 | 1.109 | -0.005 | 1 | 4 | |
C2H6O2S | Dimethyl sulfone | rCS | 1.777 | ±0.006 | 1.772 | -0.005 | 1 | 4 |
CH2CO | Ketene | rCH | 1.083 | 1.078 | -0.005 | 1 | 4 | |
CH3CH2SH | ethanethiol | rCH | 1.095 | 1.090 | -0.005 | 1 | 4 | |
C5H6 | Propellane | rCC | 1.596 | ±0.005 | 1.592 | -0.004 | 2 | 5 |
NH2SH | Thiohydroxylamine | rSH | 1.344 | ±0.029 | 1.340 | -0.004 | 2 | 3 |
CH3CH2CHO | Propanal | rCC | 1.509 | 1.506 | -0.003 | 2 | 3 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.093 | ±0.006 | 1.090 | -0.003 | 4 | 8 |
CH3CH2CHO | Propanal | rCC | 1.523 | 1.520 | -0.003 | 1 | 2 | |
N3 | azide radical | rNN | 1.181 | 1.178 | -0.003 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.094 | ±0.005 | 1.091 | -0.003 | 4 | 10 |
SiH3Cl | chlorosilane | rSiH | 1.475 | 1.472 | -0.003 | 1 | 3 | |
C3H8 | Propane | rCH | 1.096 | 1.094 | -0.002 | 1 | 4 | |
C2H2ClF | 1-chloro-1-fluoroethylene | rCH | 1.082 | ±0.001 | 1.080 | -0.002 | 2 | 5 |
C3H6 | Cyclopropane | rCH | 1.083 | 1.081 | -0.002 | 1 | 4 | |
HCl+ | hydrogen chloride cation | rHCl | 1.315 | 1.313 | -0.002 | 1 | 2 | |
CF | Fluoromethylidyne | rCF | 1.276 | 1.275 | -0.001 | 1 | 2 | |
BF | Boron monofluoride | rBF | 1.267 | ±0.000 | 1.265 | -0.001 | 1 | 2 |
CH3CH2SH | ethanethiol | rCH | 1.092 | 1.091 | -0.001 | 1 | 5 | |
CH2Cl2 | Methylene chloride | rCH | 1.085 | ±0.002 | 1.084 | -0.001 | 1 | 2 |
H2 | Hydrogen diatomic | rHH | 0.741 | 0.741 | -0.001 | 1 | 2 | |
CH2Cl2 | Methylene chloride | rCCl | 1.767 | ±0.002 | 1.767 | 0.000 | 1 | 4 |
C3H4 | cyclopropene | rCH | 1.088 | 1.088 | 0.000 | 1 | 6 | |
OH | Hydroxyl radical | rOH | 0.970 | 0.969 | 0.000 | 1 | 2 | |
C2H2+ | acetylene cation | rC=C | 1.253 | ±0.001 | 1.253 | 0.000 | 1 | 2 |
CH3CH2SH | ethanethiol | rCH | 1.090 | 1.090 | 0.000 | 2 | 7 | |
C2H2 | Acetylene | rCH | 1.063 | 1.063 | 0.000 | 1 | 3 | |
CH4 | Methane | rCH | 1.087 | ±0.001 | 1.088 | 0.001 | 1 | 2 |
KrH+ | Protonated Krypton | rHKr | 1.421 | ±0.000 | 1.422 | 0.001 | 1 | 2 |
PH | phosphorus monohydride | rPH | 1.422 | 1.423 | 0.001 | 1 | 2 | |
HCl | Hydrogen chloride | rHCl | 1.275 | ±0.000 | 1.275 | 0.001 | 1 | 2 |
HF | Hydrogen fluoride | rHF | 0.917 | ±0.000 | 0.918 | 0.001 | 1 | 2 |
He2+ | helium diatomic cation | rHeHe | 1.081 | ±0.001 | 1.082 | 0.001 | 1 | 2 |
HOCl | hypochlorous acid | rClO | 1.697 | ±0.001 | 1.698 | 0.001 | 1 | 3 |
H2O | Water | rOH | 0.958 | ±0.000 | 0.959 | 0.001 | 1 | 2 |
C2H2+ | acetylene cation | rCH | 1.077 | ±0.005 | 1.078 | 0.002 | 1 | 3 |
CH3CHO | Acetaldehyde | rCH | 1.086 | 1.088 | 0.002 | 2 | 5 | |
HBr+ | hydrogen bromide cation | rHBr | 1.448 | 1.450 | 0.002 | 1 | 2 | |
SiH3+ | Silyl cation | rSiH | 1.460 | ±0.010 | 1.462 | 0.002 | 1 | 2 |
HS- | mercapto anion | rSH | 1.343 | 1.345 | 0.002 | 1 | 2 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.092 | 1.094 | 0.002 | 1 | 3 | |
CH3Br | methyl bromide | rCH | 1.082 | ±0.001 | 1.085 | 0.002 | 1 | 3 |
SiH2F2 | difluorosilane | rSiH | 1.462 | 1.464 | 0.002 | 1 | 4 | |
KH | Potassium hydride | rKH | 2.243 | ±0.001 | 2.245 | 0.002 | 1 | 2 |
C3H4 | cyclopropene | rCH | 1.072 | 1.075 | 0.003 | 2 | 4 | |
CH2Br2 | dibromomethane | rCBr | 1.925 | ±0.002 | 1.928 | 0.003 | 1 | 4 |
H2Se | Hydrogen selenide | rSeH | 1.460 | 1.463 | 0.003 | 1 | 2 | |
CH3Br | methyl bromide | rCBr | 1.934 | ±0.000 | 1.937 | 0.003 | 1 | 2 |
CH3CCH | propyne | rCH | 1.060 | 1.063 | 0.003 | 3 | 4 | |
SiH3Cl | chlorosilane | rSiCl | 2.051 | 2.054 | 0.003 | 1 | 2 | |
BF3 | Borane, trifluoro- | rBF | 1.307 | 1.310 | 0.003 | 1 | 2 | |
LiH | Lithium Hydride | rLiH | 1.595 | ±0.000 | 1.598 | 0.003 | 1 | 2 |
OCSe | Carbonyl selenide | rC=Se | 1.709 | 1.712 | 0.003 | 1 | 3 | |
CH3CHFCH3 | 2-Fluoropropane | rCH | 1.088 | ±0.006 | 1.091 | 0.003 | 4 | 6 |
HBr | hydrogen bromide | rHBr | 1.414 | ±0.000 | 1.418 | 0.004 | 1 | 2 |
C3H6 | Cyclopropane | rCC | 1.501 | 1.505 | 0.004 | 1 | 2 | |
C2H3 | vinyl | rCH | 1.085 | 1.089 | 0.004 | 2 | 4 | |
MgH | magnesium monohydride | rMgH | 1.730 | 1.735 | 0.005 | 1 | 2 | |
F2 | Fluorine diatomic | rFF | 1.412 | 1.417 | 0.005 | 1 | 2 | |
CH2CHCH2CH3 | 1-Butene | rCC | 1.493 | 1.498 | 0.005 | 2 | 3 | |
H2CS | Thioformaldehyde | rC=S | 1.611 | 1.616 | 0.005 | 1 | 2 | |
LiNH2 | lithium amide | rLiN | 1.736 | ±0.003 | 1.742 | 0.006 | 1 | 2 |
BO | boron monoxide | rB=O | 1.205 | 1.210 | 0.006 | 1 | 2 | |
HNCNH | diiminomethane | rC=N | 1.224 | ±0.001 | 1.230 | 0.006 | 1 | 2 |
As4 | Arsenic tetramer | rAsAs | 2.435 | 2.442 | 0.007 | 1 | 2 | |
NSe | Nitrogen monoselenide | rN=Se | 1.652 | 1.659 | 0.007 | 1 | 2 | |
LiCl | lithium chloride | rLiCl | 2.021 | ±0.000 | 2.028 | 0.007 | 1 | 2 |
CH2CO | Ketene | rC=O | 1.162 | 1.170 | 0.008 | 2 | 3 | |
C2H2 | Acetylene | rC#C | 1.203 | 1.211 | 0.008 | 1 | 2 | |
BrCl | Bromine monochloride | rClBr | 2.136 | ±0.000 | 2.145 | 0.009 | 1 | 2 |
LiOH | lithium hydroxide | rLiO | 1.582 | 1.591 | 0.009 | 1 | 2 | |
Br2 | Bromine diatomic | rBrBr | 2.281 | 2.291 | 0.010 | 1 | 2 | |
O2 | Oxygen diatomic | rO=O | 1.208 | 1.218 | 0.011 | 1 | 2 | |
Cl2 | Chlorine diatomic | rClCl | 1.988 | 1.999 | 0.011 | 1 | 2 | |
LiBr | Lithium Bromide | rLiBr | 2.170 | ±0.000 | 2.183 | 0.012 | 1 | 2 |
CO | Carbon monoxide | rC#O | 1.128 | ±0.000 | 1.141 | 0.012 | 1 | 2 |
OCSe | Carbonyl selenide | rC=O | 1.159 | 1.172 | 0.013 | 1 | 2 | |
SeO | Selenium monoxide | rSeO | 1.639 | ±0.001 | 1.653 | 0.013 | 1 | 2 |
N2 | Nitrogen diatomic | rN#N | 1.098 | 1.111 | 0.014 | 1 | 2 | |
C2H6O2S | Dimethyl sulfone | rS=O | 1.431 | ±0.004 | 1.446 | 0.015 | 1 | 2 |
SCSe | Carbon sulfide selenide | rC=Se | 1.695 | ±0.002 | 1.711 | 0.016 | 1 | 3 |
SCSe | Carbon sulfide selenide | rC=S | 1.553 | ±0.002 | 1.569 | 0.016 | 1 | 2 |
ClF | Chlorine monofluoride | rFCl | 1.628 | ±0.000 | 1.645 | 0.017 | 1 | 2 |
C3H5 | Allyl radical | rCH | 1.069 | 1.086 | 0.017 | 1 | 2 | |
PF2 | Phosphorus difluoride | rPF | 1.579 | 1.596 | 0.017 | 1 | 2 | |
S2 | Sulfur diatomic | rS=S | 1.889 | 1.906 | 0.017 | 1 | 2 | |
SiBr+ | Silicon monobromide cation | rSiBr | 2.095 | ±0.000 | 2.114 | 0.018 | 1 | 2 |
NO+ | nitric oxide cation | rN=O | 1.066 | 1.084 | 0.018 | 1 | 2 | |
BrF | Bromine monofluoride | rFBr | 1.759 | ±0.000 | 1.779 | 0.020 | 1 | 2 |
LiF | lithium fluoride | rLiF | 1.564 | ±0.000 | 1.584 | 0.021 | 1 | 2 |
CFCl | chlorofluoromethylene | rCCl | 1.714 | 1.737 | 0.023 | 1 | 3 | |
PO | Phosphorus monoxide | rP=O | 1.476 | 1.499 | 0.023 | 1 | 2 | |
C3O2 | Carbon suboxide | rC=C | 1.251 | 1.279 | 0.028 | 1 | 2 | |
C3O2 | Carbon suboxide | rC=O | 1.146 | 1.176 | 0.030 | 2 | 4 | |
SO+ | sulfur monoxide cation | rO=S | 1.424 | 1.455 | 0.031 | 1 | 2 | |
SeO2 | Selenium dioxide | rSeO | 1.607 | ±0.001 | 1.645 | 0.038 | 1 | 2 |
GeO | Germanium monoxide | rOGe | 1.625 | 1.689 | 0.064 | 1 | 2 | |
C4H10O | Methyl propyl ether | rCH | 1.099 | 1.409 | 0.310 | 1 | 2 | |
CaO | Calcium monoxide | rOCa | 1.822 | 2.229 | 0.407 | 1 | 2 |