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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.275 4.847
Be2 Beryllium diatomic rBeBe 2.460 4.239 1.779
C12H8 biphenylene rCC 1.370 2.917 1.547
C12H8 biphenylene rCC 1.372 2.470 1.098
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.349 0.919
Mg2 Magnesium diatomic rMgMg 3.891 4.634 0.743
Mg2 Magnesium diatomic rMgMg 3.891 4.634 0.743
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
C4H6O2 2,3-Butanedione rCH 1.114 1.544 0.430
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
Ne2 Neon dimer rNeNe 3.100 2.741 -0.359
Al2 Aluminum diatomic rAlAl 2.701 3.040 0.339
C4H8O2 1,3-Dioxane rCH 1.095 1.406 0.311
FO2 Dioxygen monofluoride rFO 1.649 1.378 -0.271
Al2 Aluminum diatomic rAlAl 2.701 2.503 -0.198
B2 Boron diatomic rBB 1.590 1.409 -0.181
PCl5 Phosphorus pentachloride rPCl 2.214 2.058 -0.156
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
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
PCl5 Phosphorus pentachloride rPCl 2.020 2.152 0.132
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
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
NaLi lithium sodium rLiNa 2.889 2.996 0.107
BC boron monocarbide rBC 1.491 1.391 -0.100
C12H8 biphenylene rCC 1.524 1.431 -0.093
C2 Carbon diatomic rCC 1.243 1.335 0.093
ClNO Nitrosyl chloride rNCl 1.975 2.064 0.089
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
SO2F2 Sulfuryl fluoride rFS 1.530 1.609 0.079
HClO4 perchloric acid rOCl 1.641 1.716 0.075
SOCl2 thionyl chloride rSCl 2.076 2.149 0.073
AsN Arsenic mononitride rNAs 1.618 1.689 0.070
N2O3 Dinitrogen trioxide rNN 1.864 1.934 0.070
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
AlO Aluminum monoxide rAlO 1.618 1.683 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
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 rPF 1.524 1.587 0.063
SiF silicon monofluoride rSiF 1.604 1.667 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 rPF 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
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
Li2O dilithium oxide rLiO 1.606 1.665 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
PF phosphorus monofluoride rPF 1.593 1.649 0.057
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.524 -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
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 rPF 1.593 1.643 0.051
ClF3 Chlorine trifluoride rFCl 1.697 1.747 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
114 molecules.