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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at MP2/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.280 4.852
C12H8 biphenylene rCC 1.370 2.923 1.553
Be2 Beryllium diatomic rBeBe 2.460 3.924 1.464
C6H8 1,4-Cyclohexadiene rCC 1.347 2.555 1.208
C12H8 biphenylene rCC 1.372 2.474 1.102
Mg2 Magnesium diatomic rMgMg 3.891 4.468 0.577
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.545 0.431
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.535 0.422
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
Be2 Beryllium diatomic rBeBe 2.460 2.043 -0.417
C4H8O2 1,3-Dioxane rCH 1.095 1.416 0.321
Al2 Aluminum diatomic rAlAl 2.701 3.019 0.318
C6H8 1,4-Cyclohexadiene rCC 1.511 1.766 0.255
Ne2 Neon dimer rNeNe 3.100 3.289 0.189
B2 Boron diatomic rBB 1.590 1.410 -0.180
FO Oxygen monofluoride rFO 1.354 1.507 0.153
NO3 Nitrogen trioxide rNO 1.238 1.385 0.148
Si2 Silicon diatomic rSiSi 2.246 2.102 -0.144
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
Na2 Sodium diatomic rNaNa 3.079 3.200 0.121
AlN Aluminum nitride rNAl 1.786 1.667 -0.120
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
Li2 Lithium diatomic rLiLi 2.673 2.782 0.109
NaLi lithium sodium rLiNa 2.889 2.993 0.104
BC boron monocarbide rBC 1.491 1.392 -0.099
HClO4 perchloric acid rOCl 1.641 1.736 0.095
C2 Carbon diatomic rCC 1.243 1.336 0.094
ClNO2 Nitryl chloride rNCl 1.840 1.932 0.092
C12H8 biphenylene rCC 1.524 1.432 -0.092
FNO Nitrosyl fluoride rNF 1.512 1.602 0.090
ClNO Nitrosyl chloride rNCl 1.975 2.065 0.090
SO Sulfur monoxide rSO 1.481 1.570 0.089
SO Sulfur monoxide rSO 1.481 1.570 0.089
C12H8 biphenylene rCC 1.432 1.517 0.085
SO2F2 Sulfuryl fluoride rFS 1.530 1.615 0.085
F2SO Thionyl Fluoride rFS 1.585 1.668 0.083
SeO Selenium monoxide rSeO 1.639 1.720 0.081
AlN Aluminum nitride rNAl 1.786 1.865 0.079
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.076
SOCl2 thionyl chloride rSCl 2.076 2.151 0.075
SO+ sulfur monoxide cation rOS 1.424 1.498 0.074
SO2 Sulfur dioxide rSO 1.432 1.505 0.073
NaBr Sodium Bromide rNaBr 2.502 2.575 0.073
AsN Arsenic mononitride rNAs 1.618 1.689 0.071
PF phosphorus monofluoride rPF 1.593 1.663 0.071
SSO Disulfur monoxide rSO 1.456 1.527 0.070
SO Sulfur monoxide rOS 1.500 1.570 0.070
SO Sulfur monoxide rOS 1.500 1.570 0.070
PF+ phosphorus monofluoride cation rFP 1.500 1.570 0.070
S2 Sulfur diatomic rSS 1.889 1.959 0.070
LiBr Lithium Bromide rLiBr 2.170 2.239 0.069
PF3 Phosphorus trifluoride rPF 1.561 1.630 0.069
SiF silicon monofluoride rSiF 1.604 1.673 0.068
PO Phosphorus monoxide rPO 1.476 1.544 0.068
SiF2 Silicon difluoride rFSi 1.590 1.658 0.068
N2O3 Dinitrogen trioxide rNN 1.864 1.932 0.068
BeCl2 Beryllium chloride rBeCl 1.750 1.818 0.068
ClS2 Sulfur chloride rSCl 2.071 2.138 0.067
OClO Chlorine dioxide rClO 1.470 1.535 0.065
HClO4 perchloric acid rOCl 1.404 1.469 0.065
LiCl lithium chloride rLiCl 2.021 2.085 0.065
PO- phosphorus monoxide anion rOP 1.540 1.605 0.065
NaCl Sodium Chloride rNaCl 2.361 2.425 0.064
SO3 Sulfur trioxide rSO 1.418 1.481 0.064
SiH3F monofluorosilane rSiF 1.595 1.658 0.064
S2+ sulfur dimer cation rSS 1.825 1.888 0.063
NaF sodium fluoride rNaF 1.926 1.989 0.063
B2 Boron diatomic rBB 1.590 1.653 0.063
BHCl2 Borane, dichloro- rBH 1.130 1.193 0.063
SiO Silicon monoxide rSiO 1.510 1.572 0.062
SF2 sulfur difluoride rSF 1.587 1.650 0.062
SiCl Clorosilylidyne rSiCl 2.061 2.123 0.062
SF4 Sulfur tetrafluoride rSF 1.545 1.607 0.062
SSO Disulfur monoxide rSS 1.884 1.946 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.758 0.061
PF phosphorus monofluoride rPF 1.593 1.654 0.061
PN Phosphorus mononitride rPN 1.491 1.552 0.061
PS phosphorus sulfide rPS 1.900 1.840 -0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
SO Sulfur monoxide rSO 1.481 1.541 0.060
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.544 0.059
Li2O dilithium oxide rLiO 1.606 1.665 0.059
P2 Phosphorus diatomic rPP 1.893 1.952 0.059
P2 Phosphorus diatomic rPP 1.893 1.952 0.059
Cl2+ chlorine diatomic cation rClCl 1.892 1.950 0.059
SF4 Sulfur tetrafluoride rSF 1.646 1.704 0.058
SF Monosulfur monofluoride rSF 1.599 1.657 0.057
Se2 Selenium diatomic rSeSe 2.166 2.223 0.057
MgCl magnesium monochloride rMgCl 2.199 2.256 0.057
As2 Arsenic diatomic rAsAs 2.103 2.159 0.057
GaCl Gallium monochloride rClGa 2.202 2.258 0.056
S2Cl2 Disulfur dichloride rSS 1.931 1.987 0.056
PCl phosphorus chloride rPCl 2.018 2.073 0.056
NS+ nitrogen sulfide cation rNS 1.440 1.496 0.056
BeF Beryllium monofluoride rBeF 1.361 1.415 0.054
BrF5 bromine pentafluoride rFBr 1.689 1.743 0.054
F2SO Thionyl Fluoride rOS 1.413 1.465 0.052
O2 Oxygen diatomic rOO 1.208 1.260 0.052
HN3 hydrogen azide rNH 0.975 1.027 0.052
PO2 Phosphorus dioxide rPO 1.467 1.519 0.052
S2 Sulfur diatomic rSS 1.889 1.941 0.052
GeCl Germanium monochloride rClGe 2.164 2.215 0.052
SiH3Cl chlorosilane rSiCl 2.051 2.102 0.051
AlF Aluminum monofluoride rAlF 1.654 1.706 0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.108 0.051
SF6 Sulfur Hexafluoride rSF 1.561 1.612 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
ClF3 Chlorine trifluoride rFCl 1.597 1.648 0.051
CH3CHNOH Acetaldoxime rCC 1.550 1.499 -0.051
HCO Formyl radical rCH 1.080 1.131 0.051
O2+ diatomic oxygen cation rOO 1.116 1.167 0.051
O2+ diatomic oxygen cation rOO 1.116 1.167 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.051
SCl sulfur monochloride rSCl 1.975 2.026 0.050
SCl sulfur monochloride rSCl 1.975 2.026 0.050
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.080 0.050
AlCl3 Aluminum trichloride rAlCl 2.060 2.110 0.050
121 molecules.