return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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
C2H4O4 Formic acid dimer rCOO 108.500 1.324 -107.176
Be2 Beryllium diatomic rBeBe 2.460 3.867 1.407
HBO Boron hydride oxide rBO 1.200 2.397 1.197
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
C3H6O 2-Propen-1-ol rOH 0.960 1.499 0.539
Mg2 Magnesium diatomic rMgMg 3.891 4.414 0.523
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCH 1.091 1.538 0.447
CH3OC2H5 Ethane, methoxy- rCC 1.540 1.097 -0.443
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.522 0.430
C4H6O2 2,3-Butanedione rCH 1.114 1.543 0.429
CH3CH(CH3)CN Propanenitrile, 2-methyl- rCC 1.522 1.100 -0.422
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
CH2ClCHCHCH3 2-Butene, 1-chloro- rCC 1.496 1.099 -0.397
CH2ClCHCHCH3 2-Butene, 1-chloro- rCH 1.111 1.503 0.392
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
GaP Gallium monophosphide rPGa 2.450 2.074 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
NH3NH3 Ammonia Dimer rCC 1.394 1.020 -0.374
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CH3OC2H5 Ethane, methoxy- rCH 1.087 1.422 0.335
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
AlP Aluminum monophosphide rAlP 2.400 2.079 -0.321
C3H3NO Oxazole rCH 1.075 1.396 0.321
C4H8O2 1,3-Dioxane rCH 1.095 1.415 0.320
Al2 Aluminum diatomic rAlAl 2.701 3.013 0.312
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
C4H8O2 Ethyl acetate rCO 1.203 1.508 0.305
C5H8O Methyl cyclopropyl ketone rCO 1.225 1.530 0.305
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.521 -0.275
CH2ClCH2CH3 Propane, 1-chloro- rCCl 1.796 1.522 -0.274
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.304 0.264
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.780 0.183
B2 Boron diatomic rBB 1.590 1.408 -0.182
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
AlP Aluminum monophosphide rAlP 2.260 2.079 -0.181
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
GaP Gallium monophosphide rPGa 2.250 2.074 -0.176
Ne2 Neon dimer rNeNe 3.100 3.274 0.174
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
AlP Aluminum monophosphide rAlP 2.400 2.232 -0.168
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
GaP Gallium monophosphide rPGa 2.240 2.074 -0.166
FO Oxygen monofluoride rFO 1.354 1.507 0.153
FO Oxygen monofluoride rFO 1.354 1.507 0.153
Ar2 Argon dimer rArAr 3.758 3.910 0.152
Si2 Silicon diatomic rSiSi 2.246 2.097 -0.149
NO3 Nitrogen trioxide rNO 1.238 1.384 0.146
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
GaP Gallium monophosphide rPGa 2.110 2.244 0.134
CH3CH2O Ethoxy radical rCC 1.521 1.391 -0.130
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
C5H8O Cyclopentanone rCH 1.095 1.224 0.129
FO2 Dioxygen monofluoride rFO 1.649 1.772 0.123
AlN Aluminum nitride rNAl 1.786 1.664 -0.122
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.714 0.111
Na2 Sodium diatomic rNaNa 3.079 3.188 0.110
VO Vanadium monoxide rVO 1.589 1.493 -0.096
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
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
C3H3NO Oxazole rCN 1.395 1.310 -0.086
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
ClF3 Chlorine trifluoride rFCl 1.697 1.780 0.083
FNO2 Nitryl fluoride rNF 1.467 1.550 0.083
C12H8 biphenylene rCC 1.432 1.515 0.083
C12H8 biphenylene rCC 1.432 1.515 0.083
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.795 0.082
SO2F2 Sulfuryl fluoride rFS 1.530 1.611 0.081
CHCCH2CH3 1-Butyne rCC 1.457 1.538 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
F2+ flourine diatomic cation rFF 1.322 1.395 0.073
AlCl Aluminum monochloride rAlCl 2.130 2.203 0.073
SO2 Sulfur dioxide rSO 1.432 1.503 0.071
BrNO Nitrosyl bromide rNBr 2.140 2.209 0.069
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 rFP 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
SiP Silicon monophosphide rSiP 2.078 2.145 0.067
SiF silicon monofluoride rSiF 1.604 1.672 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
SiF3 Silicon trifluoride radical rFSi 1.565 1.631 0.066
PF3 Phosphorus trifluoride rFP 1.561 1.627 0.066
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.603 0.064
BeCl2 Beryllium chloride rBeCl 1.750 1.814 0.064
OClO Chlorine dioxide rClO 1.470 1.533 0.064
SiF+ silicon monofluoride cation rFSi 1.527 1.590 0.063
HClO4 perchloric acid rOCl 1.404 1.467 0.063
ScH Scandium monohydride rHSc 1.775 1.712 -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
PN Phosphorus mononitride rPN 1.491 1.550 0.060
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
ClF3 Chlorine trifluoride rFCl 1.697 1.756 0.059
SSO Disulfur monoxide rSS 1.884 1.944 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 0.059
PF phosphorus monofluoride rFP 1.593 1.651 0.059
AlC Aluminum carbide rCAl 1.955 2.013 0.058
PS phosphorus sulfide rPS 1.900 1.958 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
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
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
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.650 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
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
177 molecules.