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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.321 -107.179
Be2 Beryllium diatomic rBeBe 2.460 4.239 1.779
Mg2 Magnesium diatomic rMgMg 3.891 4.634 0.743
Mg2 Magnesium diatomic rMgMg 3.891 4.634 0.743
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.831 0.736
C3H6O 2-Propen-1-ol rOH 0.960 1.501 0.541
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.537 0.446
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.100 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.529 0.440
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.529 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.103 -0.419
Be2 Beryllium diatomic rBeBe 2.460 2.041 -0.419
Be2 Beryllium diatomic rBeBe 2.460 2.041 -0.419
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.531 0.418
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.529 0.416
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.103 -0.393
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.504 0.393
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
GaP Gallium monophosphide rPGa 2.450 2.073 -0.377
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
Ne2 Neon dimer rNeNe 3.100 2.741 -0.359
Ar2 Argon dimer rArAr 3.758 4.114 0.356
Al2 Aluminum diatomic rAlAl 2.701 3.040 0.339
AlP Aluminum monophosphide rAlP 2.400 2.075 -0.325
AlP Aluminum monophosphide rAlP 2.400 2.075 -0.325
AlP Aluminum monophosphide rAlP 2.400 2.075 -0.325
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.410 0.323
C3H3NO Oxazole rCH 1.075 1.393 0.318
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
C4H8O2 Ethyl acetate rCO 1.203 1.510 0.307
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCC 1.528 1.831 0.303
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.527 0.302
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.529 -0.291
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.524 -0.272
FO2 Dioxygen monofluoride rFO 1.649 1.378 -0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.307 0.267
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Al2 Aluminum diatomic rAlAl 2.701 2.503 -0.198
Al2 Aluminum diatomic rAlAl 2.701 2.503 -0.198
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.192
ClF3 Chlorine trifluoride rFCl 1.597 1.788 0.192
AlP Aluminum monophosphide rAlP 2.260 2.075 -0.185
AlP Aluminum monophosphide rAlP 2.260 2.075 -0.185
AlP Aluminum monophosphide rAlP 2.260 2.075 -0.185
B2 Boron diatomic rBB 1.590 1.409 -0.181
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
GaP Gallium monophosphide rPGa 2.250 2.073 -0.177
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
AlP Aluminum monophosphide rAlP 2.400 2.228 -0.172
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
GaP Gallium monophosphide rPGa 2.240 2.073 -0.167
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
Si2 Silicon diatomic rSiSi 2.246 2.097 -0.149
FO Oxygen monofluoride rFO 1.354 1.501 0.147
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
PCl5 Phosphorus pentachloride rPCl 2.020 2.152 0.132
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
GaP Gallium monophosphide rPGa 2.110 2.241 0.131
AlN Aluminum nitride rNAl 1.786 1.658 -0.129
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
ClFO3 Perchloryl fluoride rFCl 1.598 1.722 0.124
C5H8O Cyclopentanone rCH 1.095 1.218 0.123
F2+ flourine diatomic cation rFF 1.322 1.439 0.117
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.714 0.111
NaLi lithium sodium rLiNa 2.889 2.996 0.107
BC boron monocarbide rBC 1.491 1.391 -0.100
VO Vanadium monoxide rVO 1.589 1.493 -0.097
BrNO Nitrosyl bromide rNBr 2.140 2.233 0.093
C12H8 biphenylene rCC 1.524 1.431 -0.093
C12H8 biphenylene rCC 1.524 1.431 -0.093
C2 Carbon diatomic rCC 1.243 1.335 0.093
C2 Carbon diatomic rCC 1.243 1.335 0.093
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.092
ClF3 Chlorine trifluoride rFCl 1.697 1.788 0.092
ClNO Nitrosyl chloride rNCl 1.975 2.064 0.089
C3H3NO Oxazole rCN 1.395 1.308 -0.087
SO Sulfur monoxide rSO 1.481 1.568 0.086
SO Sulfur monoxide rSO 1.481 1.568 0.086
SeO Selenium monoxide rSeO 1.639 1.726 0.086
C12H8 biphenylene rCC 1.432 1.517 0.085
C12H8 biphenylene rCC 1.432 1.517 0.085
CHCCH2CH3 1-Butyne rCC 1.457 1.537 0.080
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
HClO4 perchloric acid rOCl 1.641 1.716 0.075
SF Monosulfur monofluoride rSF 1.599 1.673 0.074
SOCl2 thionyl chloride rSCl 2.076 2.149 0.073
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.071
SiF+ silicon monofluoride cation rFSi 1.527 1.597 0.071
AsN Arsenic mononitride rNAs 1.618 1.689 0.070
SiF3 Silicon trifluoride radical rFSi 1.565 1.635 0.070
N2O3 Dinitrogen trioxide rNN 1.864 1.934 0.070
SiP Silicon monophosphide rSiP 2.078 2.008 -0.069
F2SO Thionyl Fluoride rFS 1.585 1.654 0.069
BrF5 bromine pentafluoride rFBr 1.689 1.757 0.068
FNO3 Fluorine nitrate rNO 1.507 1.575 0.068
SO Sulfur monoxide rOS 1.500 1.568 0.067
SO Sulfur monoxide rOS 1.500 1.568 0.067
SO+ sulfur monoxide cation rOS 1.424 1.491 0.067
BHCl2 Borane, dichloro- rBH 1.130 1.196 0.066
AlN Aluminum nitride rNAl 1.786 1.852 0.066
AlN Aluminum nitride rNAl 1.786 1.852 0.066
PCl5 Phosphorus pentachloride rPCl 2.124 2.058 -0.066
AlO Aluminum monoxide rAlO 1.618 1.683 0.065
AlO Aluminum monoxide rAlO 1.618 1.683 0.065
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.604 0.065
S2 Sulfur diatomic rSS 1.889 1.954 0.065
SiF2 Silicon difluoride rFSi 1.590 1.655 0.065
H2SO4 Sulfuric acid rSO 1.574 1.638 0.064
S2Cl2 Disulfur dichloride rSS 1.931 1.995 0.064
SiP Silicon monophosphide rSiP 2.078 2.014 -0.064
PS phosphorus sulfide rPS 1.900 1.837 -0.063
PS phosphorus sulfide rPS 1.900 1.837 -0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.564 0.063
PO- phosphorus monoxide anion rOP 1.540 1.603 0.063
F3PO Phosphoryl fluoride rFP 1.524 1.587 0.063
SiF silicon monofluoride rSiF 1.604 1.667 0.062
SiF silicon monofluoride rSiF 1.604 1.667 0.062
LiCl lithium chloride rLiCl 2.021 2.083 0.062
LiCl lithium chloride rLiCl 2.021 2.083 0.062
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
SSO Disulfur monoxide rSO 1.456 1.517 0.061
PF3 Phosphorus trifluoride rFP 1.561 1.622 0.061
PO Phosphorus monoxide rPO 1.476 1.537 0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.811 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.061
ClF3 Chlorine trifluoride rFCl 1.597 1.657 0.061
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.773 0.060
SiF4 Silicon tetrafluoride rSiF 1.554 1.614 0.060
B2 Boron diatomic rBB 1.590 1.650 0.060
LiBr Lithium Bromide rLiBr 2.170 2.230 0.060
S2+ sulfur dimer cation rSS 1.825 1.885 0.060
CH3OCl methyl hypochlorite rOCl 1.674 1.734 0.060
Li2O dilithium oxide rLiO 1.606 1.665 0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.059
OClO Chlorine dioxide rClO 1.470 1.528 0.059
SF4 Sulfur tetrafluoride rSF 1.545 1.603 0.058
SiH3F monofluorosilane rSiF 1.595 1.653 0.058
SSO Disulfur monoxide rSS 1.884 1.943 0.058
PN Phosphorus mononitride rPN 1.491 1.549 0.058
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
SO Sulfur monoxide rSO 1.481 1.538 0.057
PF phosphorus monofluoride rFP 1.593 1.649 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -0.056
LiS Lithium monosulfide rLiS 2.150 2.206 0.056
HCO Formyl radical rCH 1.080 1.136 0.056
HCO Formyl radical rCH 1.080 1.136 0.056
AlF Aluminum monofluoride rAlF 1.654 1.710 0.055
PF5 Phosphorus pentafluoride rPF 1.534 1.589 0.055
Si2 Silicon diatomic rSiSi 2.246 2.191 -0.055
P2 Phosphorus diatomic rPP 1.893 1.948 0.055
P2 Phosphorus diatomic rPP 1.893 1.948 0.055
C4N2 2-Butynedinitrile rCN 1.140 1.195 0.055
SF2 sulfur difluoride rSF 1.587 1.642 0.055
HClO4 perchloric acid rOCl 1.404 1.458 0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
As2 Arsenic diatomic rAsAs 2.103 2.156 0.053
SO3 Sulfur trioxide rSO 1.418 1.471 0.053
NS+ nitrogen sulfide cation rNS 1.440 1.493 0.053
BrF3 Bromine trifluoride rFBr 1.721 1.774 0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.498 -0.052
C4N2 2-Butynedinitrile rCC 1.190 1.242 0.052
SiO Silicon monoxide rSiO 1.510 1.562 0.052
BeF Beryllium monofluoride rBeF 1.361 1.413 0.052
BeF Beryllium monofluoride rBeF 1.361 1.413 0.052
Se2 Selenium diatomic rSeSe 2.166 2.218 0.052
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.349 -0.051
O2 Oxygen diatomic rOO 1.208 1.259 0.051
ClF Chlorine monofluoride rFCl 1.628 1.679 0.051
ClS2 Sulfur chloride rSCl 2.071 2.122 0.051
PF phosphorus monofluoride rFP 1.593 1.643 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.050
ClF3 Chlorine trifluoride rFCl 1.697 1.747 0.050
HCNO fulminic acid rHC 1.027 1.077 0.050
HCNO fulminic acid rHC 1.027 1.077 0.050
Cl2O Dichlorine monoxide rClO 1.696 1.746 0.050
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.050
210 molecules.