return to home page

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=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.272 4.844
C12H8 biphenylene rCC 1.370 2.921 1.551
Be2 Beryllium diatomic rBeBe 2.460 3.867 1.407
HBO Boron hydride oxide rBO 1.200 2.397 1.197
C12H8 biphenylene rCC 1.372 2.471 1.099
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
Mg2 Magnesium diatomic rMgMg 3.891 4.414 0.523
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
Be2 Beryllium diatomic rBeBe 2.460 2.039 -0.421
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.533 0.420
CH2ClCH2CH3 Propane, 1-chloro- rCH 1.113 1.530 0.417
C4H8O2 1,3-Dioxane rCH 1.095 1.415 0.320
Al2 Aluminum diatomic rAlAl 2.701 3.013 0.312
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
B2 Boron diatomic rBB 1.590 1.408 -0.182
Ne2 Neon dimer rNeNe 3.100 3.274 0.174
FO Oxygen monofluoride rFO 1.354 1.507 0.153
FO Oxygen monofluoride rFO 1.354 1.507 0.153
Si2 Silicon diatomic rSiSi 2.246 2.097 -0.149
NO3 Nitrogen trioxide rNO 1.238 1.384 0.146
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
FO2 Dioxygen monofluoride rFO 1.649 1.772 0.123
AlN Aluminum nitride rNAl 1.786 1.664 -0.122
Na2 Sodium diatomic rNaNa 3.079 3.188 0.110
C12H8 biphenylene rCC 1.524 1.431 -0.093
C2 Carbon diatomic rCC 1.243 1.335 0.093
HClO4 perchloric acid rOCl 1.641 1.732 0.091
FNO Nitrosyl fluoride rNF 1.512 1.602 0.090
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
Li2 Lithium diatomic rLiLi 2.673 2.762 0.089
ClNO Nitrosyl chloride rNCl 1.975 2.063 0.088
ClNO2 Nitryl chloride rNCl 1.840 1.927 0.087
SO Sulfur monoxide rSO 1.481 1.568 0.087
SO Sulfur monoxide rSO 1.481 1.568 0.087
C12H8 biphenylene rCC 1.432 1.515 0.083
SO2F2 Sulfuryl fluoride rFS 1.530 1.611 0.081
F2SO Thionyl Fluoride rFS 1.585 1.665 0.079
NaLi lithium sodium rLiNa 2.889 2.967 0.078
SeO Selenium monoxide rSeO 1.639 1.718 0.078
AlN Aluminum nitride rNAl 1.786 1.864 0.077
SOCl2 thionyl chloride rSCl 2.076 2.151 0.075
AlCl Aluminum monochloride rAlCl 2.130 2.203 0.073
SO2 Sulfur dioxide rSO 1.432 1.503 0.071
SSO Disulfur monoxide rSO 1.456 1.525 0.069
AsN Arsenic mononitride rNAs 1.618 1.687 0.069
S2 Sulfur diatomic rSS 1.889 1.958 0.069
PF phosphorus monofluoride rPF 1.593 1.661 0.068
SO Sulfur monoxide rOS 1.500 1.568 0.068
SO Sulfur monoxide rOS 1.500 1.568 0.068
ClS2 Sulfur chloride rSCl 2.071 2.138 0.067
SiF silicon monofluoride rSiF 1.604 1.672 0.067
PO Phosphorus monoxide rPO 1.476 1.543 0.067
SiF2 Silicon difluoride rFSi 1.590 1.657 0.066
PF3 Phosphorus trifluoride rPF 1.561 1.627 0.066
BeCl2 Beryllium chloride rBeCl 1.750 1.814 0.064
OClO Chlorine dioxide rClO 1.470 1.533 0.064
HClO4 perchloric acid rOCl 1.404 1.467 0.063
SO3 Sulfur trioxide rSO 1.418 1.479 0.062
BHCl2 Borane, dichloro- rBH 1.130 1.192 0.062
SiO Silicon monoxide rSiO 1.510 1.571 0.062
PS phosphorus sulfide rPS 1.900 1.839 -0.061
B2 Boron diatomic rBB 1.590 1.651 0.061
NaBr Sodium Bromide rNaBr 2.502 2.563 0.061
SF2 sulfur difluoride rSF 1.587 1.647 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.060
PN Phosphorus mononitride rPN 1.491 1.550 0.060
SSO Disulfur monoxide rSS 1.884 1.944 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.059
PF phosphorus monofluoride rPF 1.593 1.651 0.059
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
P2 Phosphorus diatomic rPP 1.893 1.950 0.057
P2 Phosphorus diatomic rPP 1.893 1.950 0.057
MgCl magnesium monochloride rMgCl 2.199 2.256 0.057
Se2 Selenium diatomic rSeSe 2.166 2.222 0.056
S2Cl2 Disulfur dichloride rSS 1.931 1.987 0.056
FO2 Dioxygen monofluoride rOO 1.200 1.144 -0.056
SF Monosulfur monofluoride rSF 1.599 1.655 0.055
PCl phosphorus chloride rPCl 2.018 2.072 0.055
As2 Arsenic diatomic rAsAs 2.103 2.157 0.054
GaCl Gallium monochloride rClGa 2.202 2.254 0.052
NS Mononitrogen monosulfide rNS 1.497 1.445 -0.052
O2 Oxygen diatomic rOO 1.208 1.259 0.051
HN3 hydrogen azide rNH 0.975 1.026 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
AlF Aluminum monofluoride rAlF 1.654 1.706 0.051
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
S2 Sulfur diatomic rSS 1.889 1.940 0.051
F2SO Thionyl Fluoride rOS 1.413 1.463 0.051
PO2 Phosphorus dioxide rPO 1.467 1.517 0.051
93 molecules.