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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=FULL/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.251 3.166
C4H6 1-Methylcyclopropene rCH 1.087 3.439 2.352
Be2 Beryllium diatomic rBeBe 2.460 3.867 1.407
Mg2 Magnesium diatomic rMgMg 3.891 2.959 -0.932
C4H6 1-Methylcyclopropene rCC 1.476 2.275 0.799
C4H6 1-Methylcyclopropene rCH 1.087 1.845 0.758
HSSSH trisulfane rHS 1.344 2.095 0.751
HSSSH trisulfane rHS 1.344 2.095 0.751
HSSSH trisulfane rHS 1.344 2.095 0.751
HSSSH trisulfane rHS 1.344 2.095 0.751
CH3CH2SH ethanethiol rCH 1.095 1.839 0.744
CH3CH2SH ethanethiol rCH 1.095 1.836 0.741
S4 Sulfur tetramer rSS 2.155 2.892 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.791 0.693
C4H6 1-Methylcyclopropene rCH 1.098 1.775 0.677
S4 Sulfur tetramer rSS 2.155 2.717 0.562
S4 Sulfur tetramer rSS 2.155 2.717 0.562
Mg2 Magnesium diatomic rMgMg 3.891 4.414 0.523
CH3SO2NH2 methanesulfonamide rCN 1.207 1.707 0.500
C4H6 1-Methylcyclopropene rCH 1.070 1.522 0.452
CH3CH2SH ethanethiol rCH 1.089 1.528 0.439
CH3CH2SH ethanethiol rCH 1.089 1.526 0.437
CH3CH2SH ethanethiol rCH 1.092 1.528 0.436
CH3CH2SH ethanethiol rCH 1.092 1.526 0.434
C4H10O Methyl propyl ether rCC 1.530 1.101 -0.429
C2H4F2 1,2-difluoroethane rCH 1.093 1.518 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.039 -0.421
C4H6 1-Methylcyclopropene rCC 1.515 1.098 -0.417
C2H4F2 1,2-difluoroethane rCH 1.093 1.506 0.413
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
CH2CHCH2F Allyl Fluoride rHC 1.130 1.499 0.369
CH2CHCH2F Allyl Fluoride rHC 1.130 1.496 0.366
C3H3NO Isoxazole rCH 1.075 1.423 0.348
C4H10O Methyl propyl ether rCH 1.099 1.422 0.323
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
Al2 Aluminum diatomic rAlAl 2.701 3.013 0.312
CH3CH2SH ethanethiol rCC 1.528 1.839 0.311
CH3CH2SH ethanethiol rCC 1.528 1.836 0.308
CH3CH2SH ethanethiol rCS 1.820 1.526 -0.294
CH3CH2SH ethanethiol rCS 1.820 1.528 -0.292
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.304 0.264
S4 Sulfur tetramer rSS 1.898 2.156 0.258
C2H2+ acetylene cation rCH 1.077 1.321 0.244
C4H6 1-Methylcyclopropene rCC 1.300 1.526 0.226
S3 Sulfur trimer rSS 1.917 2.127 0.210
Si2H2 disilyne rSiSi 2.215 2.009 -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
GaP Gallium monophosphide rPGa 2.450 2.244 -0.206
Al2 Aluminum diatomic rAlAl 2.701 2.496 -0.205
Si2H2 disilyne rSiH 1.668 1.465 -0.203
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
Si2H2 disilyne rSiH 1.668 1.493 -0.175
Ne2 Neon diatomic 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
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
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.522 0.163
ONNO NO dimer rNN 2.236 2.078 -0.158
FO Oxygen monofluoride rFO 1.354 1.507 0.153
FO Oxygen monofluoride rFO 1.354 1.507 0.153
Ar2 Argon diatomic rArAr 3.758 3.910 0.152
Si2 Silicon diatomic rSiSi 2.246 2.097 -0.149
Ar2+ Argon diatomic cation rArAr 2.320 2.468 0.148
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
FSN Thiazyl fluoride rFS 1.643 1.781 0.138
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
N2 Nitrogen diatomic rNN 1.098 1.230 0.133
N2 Nitrogen diatomic rNN 1.098 1.230 0.133
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.110 -0.130
FOO Dioxygen monofluoride radical 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 3.189 0.110
Na2 Sodium diatomic rNaNa 3.079 3.188 0.110
Si2H2 disilyne rSiSi 2.215 2.118 -0.098
VO Vanadium monoxide rVO 1.589 1.493 -0.096
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
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
C2H2+ acetylene cation rCC 1.253 1.342 0.089
ClNO Nitrosyl chloride rNCl 1.975 2.063 0.088
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
SO Sulfur monoxide rSO 1.481 1.568 0.087
SO Sulfur monoxide rSO 1.481 1.568 0.087
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
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.795 0.082
N2 Nitrogen diatomic rNN 1.213 1.131 -0.082
N2 Nitrogen diatomic rNN 1.213 1.131 -0.082
N2 Nitrogen diatomic rNN 1.213 1.131 -0.081
N2 Nitrogen diatomic rNN 1.213 1.131 -0.081
N2 Nitrogen diatomic rNN 1.213 1.131 -0.081
N2 Nitrogen diatomic rNN 1.213 1.131 -0.081
N2 Nitrogen diatomic rNN 1.213 1.131 -0.081
N2 Nitrogen diatomic rNN 1.213 1.131 -0.081
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
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
S2N2 Disulfur dinitride rNS 1.642 1.718 0.076
SOCl2 thionyl chloride rSCl 2.076 2.151 0.075
F2+ flourine diatomic cation rFF 1.322 1.395 0.073
F2+ flourine diatomic cation rFF 1.322 1.395 0.073
AlCl Aluminum monochloride rAlCl 2.130 2.203 0.073
SO+ sulfur monoxide cation rOS 1.424 1.496 0.072
SO2 Sulfur dioxide rSO 1.432 1.503 0.071
SO2 Sulfur dioxide rSO 1.432 1.503 0.071
S4 Sulfur tetramer rSS 1.898 1.969 0.071
S4 Sulfur tetramer rSS 1.898 1.969 0.071
AlBr Aluminum monobromide rAlBr 2.295 2.365 0.070
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
SSO Disulfur monoxide rSO 1.456 1.525 0.069
S2 Sulfur diatomic rSS 1.889 1.958 0.069
C4H8O2 Ethyl acetate rCO 1.448 1.516 0.068
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
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
PO Phosphorus monoxide rPO 1.476 1.543 0.067
SiF2 Silicon difluoride rFSi 1.590 1.657 0.066
SiF2 Silicon difluoride rFSi 1.590 1.657 0.066
SiF3 Silicon trifluoride radical rFSi 1.565 1.631 0.066
AlNC Aluminum isocyanide rAlN 1.855 1.921 0.066
PF3 Phosphorus trifluoride rFP 1.561 1.627 0.066
PF2 Phosphorus difluoride rPF 1.579 1.645 0.065
Si2H2 disilyne rSiSi 2.215 2.151 -0.065
SiBr Silicon monobromide rSiBr 2.209 2.273 0.064
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
OClO Chlorine dioxide rClO 1.470 1.533 0.064
SeO3 selenium trioxide rSeO 1.688 1.624 -0.063
SiF+ silicon monofluoride cation rFSi 1.527 1.590 0.063
HClO4 perchloric acid rOCl 1.404 1.467 0.063
ScH Scandium monohydride rScH 1.775 1.712 -0.063
SiH2F2 difluorosilane rSiF 1.576 1.639 0.063
SiH3F monofluorosilane rSiF 1.595 1.657 0.062
OPCl Phosphorus oxychloride rPCl 2.059 2.121 0.062
SO3 Sulfur trioxide rSO 1.418 1.479 0.062
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
SiO Silicon monoxide rSiO 1.510 1.571 0.062
C2H6O2S Dimethyl sulfone rSO 1.431 1.493 0.062
B4H10 Tetraborane(10) rHB 1.484 1.423 -0.061
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
SSO Disulfur monoxide rSS 1.884 1.944 0.060
SF2 sulfur difluoride rSF 1.587 1.647 0.060
PN Phosphorus mononitride rPN 1.491 1.550 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
FSSF Difluorodisulfane rFS 1.635 1.694 0.059
SSO Disulfur monoxide rSS 1.884 1.944 0.059
SF4 Sulfur tetrafluoride rSF 1.545 1.604 0.059
SiHF3 trifluorosilane rSiF 1.563 1.622 0.059
HSiCl Chlorosilylene rSiCl 2.067 2.126 0.059
SiCl Clorosilylidyne rSiCl 2.061 2.120 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
Cl2+ chlorine diatomic cation rClCl 1.892 1.950 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
SO Sulfur monoxide rSO 1.481 1.539 0.058
SO Sulfur monoxide rSO 1.481 1.539 0.058
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.542 0.057
P2 Phosphorus diatomic rPP 1.893 1.950 0.057
P2 Phosphorus diatomic rPP 1.893 1.950 0.057
SFCl Sulfur chloride fluoride rFS 1.606 1.663 0.057
MgCl magnesium monochloride rMgCl 2.199 2.256 0.057
Se2 Selenium diatomic rSeSe 2.166 2.222 0.056
ClSSCl Disulfur dichloride rSS 1.931 1.987 0.056
FOO Dioxygen monofluoride radical rOO 1.200 1.144 -0.056
SF4 Sulfur tetrafluoride rSF 1.646 1.701 0.055
ClOOCl Dichlorine dioxide rOCl 1.704 1.760 0.055
SF Monosulfur monofluoride rSF 1.599 1.655 0.055
HOSH hydrogen thioperoxide rSO 1.662 1.717 0.055
OPCl Phosphorus oxychloride rPO 1.462 1.517 0.055
SF Monosulfur monofluoride rSF 1.599 1.655 0.055
PCl phosphorus chloride rPCl 2.018 2.072 0.055
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.092 0.054
As2 Arsenic diatomic rAsAs 2.103 2.157 0.054
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.650 0.054
B4H10 Tetraborane(10) rHB 1.315 1.262 -0.053
Si2H2 disilyne rSiH 1.668 1.721 0.053
GaBr Gallium monobromide rGaBr 2.352 2.405 0.053
NH2SH Thiohydroxylamine rNS 1.705 1.757 0.052
NH2SH Thiohydroxylamine rNS 1.705 1.757 0.052
PF5 Phosphorus pentafluoride rPF 1.534 1.586 0.052
GaCl Gallium monochloride rClGa 2.202 2.254 0.052
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
HN3 hydrogen azide rNH 0.975 1.026 0.051
AlF Aluminum monofluoride rAlF 1.654 1.706 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
S3 Sulfur trimer rSS 1.917 1.967 0.050
260 molecules.