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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H6 1-Methylcyclopropene rCH 1.085 4.214 3.129
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
Be2 Beryllium diatomic rBeBe 2.460 4.222 1.762
Mg2 Magnesium diatomic rMgMg 3.891 2.552 -1.338
Mg2 Magnesium diatomic rMgMg 3.891 2.552 -1.338
C2H4O3 trioxolane124 rCN 1.303 2.198 0.894
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
CH3CH2SH ethanethiol rCH 1.095 1.821 0.726
HSSSH trisulfane rHS 1.344 2.068 0.724
HSSSH trisulfane rHS 1.344 2.068 0.724
HSSSH trisulfane rHS 1.344 2.067 0.724
HSSSH trisulfane rHS 1.344 2.067 0.724
CH3CH2SH ethanethiol rCH 1.095 1.818 0.723
S4 Sulfur tetramer rSS 2.155 2.870 0.715
C4H6 1-Methylcyclopropene rCH 1.098 1.772 0.674
Be2 Beryllium diatomic rBeBe 2.460 1.795 -0.665
C4H6 1-Methylcyclopropene rCH 1.098 1.757 0.659
S4 Sulfur tetramer rSS 2.155 2.810 0.655
S4 Sulfur tetramer rSS 2.155 2.808 0.653
CH3SO2NH2 methanesulfonamide rCN 1.207 1.679 0.472
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.089 1.519 0.430
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
CH3CH2SH ethanethiol rCH 1.092 1.519 0.427
C2H4F2 1,2-difluoroethane rCH 1.093 1.511 0.418
C2H4F2 1,2-difluoroethane rCH 1.093 1.511 0.418
C2H4F2 1,2-difluoroethane rCH 1.093 1.499 0.406
C2H4F2 1,2-difluoroethane rCH 1.093 1.499 0.406
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
GaP Gallium monophosphide rPGa 2.450 2.045 -0.405
CH2CHCH2F Allyl Fluoride rHC 1.130 1.493 0.363
CH2CHCH2F Allyl Fluoride rHC 1.130 1.488 0.358
AlP Aluminum monophosphide rAlP 2.400 2.050 -0.350
AlP Aluminum monophosphide rAlP 2.400 2.050 -0.350
AlP Aluminum monophosphide rAlP 2.400 2.050 -0.350
C3H3NO Isoxazole rCH 1.075 1.414 0.339
C4H10O Methyl propyl ether rCH 1.099 1.418 0.319
CaO Calcium monoxide rOCa 1.822 2.124 0.302
CaO Calcium monoxide rOCa 1.822 2.124 0.302
CH3CH2SH ethanethiol rCS 1.820 1.519 -0.301
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
Ar2 Argon diatomic rArAr 3.758 4.052 0.294
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH3CH2SH ethanethiol rCC 1.528 1.821 0.293
CH3CH2SH ethanethiol rCC 1.528 1.818 0.290
FOO Dioxygen monofluoride radical rFO 1.649 1.385 -0.264
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
GaP Gallium monophosphide rPGa 2.450 2.193 -0.257
Al2 Aluminum diatomic rAlAl 2.701 2.950 0.249
Al2 Aluminum diatomic rAlAl 2.701 2.468 -0.233
Al2 Aluminum diatomic rAlAl 2.701 2.468 -0.233
S4 Sulfur tetramer rSS 1.898 2.127 0.229
Si2H2 disilyne rSiSi 2.215 1.988 -0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.260 0.220
C2H2+ acetylene cation rCH 1.077 1.296 0.219
Si2H2 disilyne rSiH 1.668 1.453 -0.215
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
AlP Aluminum monophosphide rAlP 2.260 2.050 -0.210
AlP Aluminum monophosphide rAlP 2.260 2.050 -0.210
AlP Aluminum monophosphide rAlP 2.260 2.050 -0.210
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
GaP Gallium monophosphide rPGa 2.250 2.045 -0.205
CaS Calcium sulfide rSCa 2.318 2.520 0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
AlP Aluminum monophosphide rAlP 2.400 2.198 -0.202
B2 Boron diatomic rBB 1.590 1.389 -0.201
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
GaP Gallium monophosphide rPGa 2.240 2.045 -0.195
Si2H2 disilyne rSiH 1.668 1.480 -0.188
Ar2+ Argon diatomic cation rArAr 2.320 2.503 0.183
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
ClF3 Chlorine trifluoride rFCl 1.597 1.776 0.179
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
S3 Sulfur trimer rSS 1.917 2.092 0.175
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
AlP Aluminum monophosphide rAlP 2.220 2.050 -0.170
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.074 -0.166
CHF2CHF2 1,1,2,2-tetrafluoroethane rCF 1.359 1.517 0.158
K2 Potassium diatomic rKK 3.905 4.063 0.158
FO Oxygen monofluoride rFO 1.354 1.510 0.156
FO Oxygen monofluoride rFO 1.354 1.510 0.156
NO3 Nitrogen trioxide rNO 1.238 1.389 0.152
ONNO NO dimer rNN 2.236 2.088 -0.148
CaOH Calcium monohydroxide rOCa 1.976 2.118 0.142
AlN Aluminum nitride rNAl 1.786 1.645 -0.142
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaF Calcium monofluoride rFCa 1.967 2.101 0.134
CaBr Calcium monobromide rCaBr 2.594 2.726 0.133
N2 Nitrogen diatomic rNN 1.098 1.229 0.131
N2 Nitrogen diatomic rNN 1.098 1.229 0.131
CaC Calcium monocarbide rCCa 2.302 2.431 0.129
LiK Lithium Potassium rLiK 3.270 3.395 0.125
ClFO3 Perchloryl fluoride rFCl 1.598 1.712 0.114
Si2H2 disilyne rSiSi 2.215 2.104 -0.111
FSN Thiazyl fluoride rFS 1.643 1.753 0.110
CaH Calcium monohydride rCaH 2.003 2.111 0.109
CaH Calcium monohydride rCaH 2.003 2.111 0.109
BC boron monocarbide rBC 1.491 1.386 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.777 0.104
Li2 Lithium diatomic rLiLi 2.673 2.777 0.104
KF Potassium Fluoride rKF 2.171 2.272 0.100
KCl Potassium Chloride rKCl 2.667 2.761 0.095
Si2H2 disilyne rSiSi 2.215 2.121 -0.094
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.694 0.091
F2+ flourine diatomic cation rFF 1.322 1.412 0.090
F2+ flourine diatomic cation rFF 1.322 1.412 0.090
NaO sodium monoxide rONa 2.052 1.964 -0.088
NaO sodium monoxide rONa 2.052 1.964 -0.088
VO Vanadium monoxide rVO 1.589 1.502 -0.087
SiP Silicon monophosphide rSiP 2.078 1.990 -0.087
SiP Silicon monophosphide rSiP 2.078 1.993 -0.085
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
GaP Gallium monophosphide rPGa 2.110 2.193 0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
N2 Nitrogen diatomic rNN 1.213 1.130 -0.083
KBr Potassium Bromide rKBr 2.821 2.903 0.082
NaLi lithium sodium rLiNa 2.889 2.971 0.082
NaLi lithium sodium rLiNa 2.889 2.971 0.082
PS phosphorus sulfide rPS 1.900 1.819 -0.081
PS phosphorus sulfide rPS 1.900 1.819 -0.081
B4H10 Tetraborane(10) rHB 1.484 1.404 -0.080
FNO Nitrosyl fluoride rNF 1.512 1.592 0.080
FNO Nitrosyl fluoride rNF 1.512 1.592 0.080
FNO2 Nitryl fluoride rNF 1.467 1.547 0.080
C2 Carbon diatomic rCC 1.243 1.322 0.079
C2 Carbon diatomic rCC 1.243 1.322 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
ClF3 Chlorine trifluoride rFCl 1.697 1.776 0.079
Si2 Silicon diatomic rSiSi 2.246 2.167 -0.079
KOH Potassium hydroxide rOK 2.212 2.290 0.078
LiO lithium oxide rLiO 1.688 1.611 -0.078
LiO lithium oxide rLiO 1.688 1.611 -0.078
Na2 Sodium diatomic rNaNa 3.079 3.153 0.074
Na2 Sodium diatomic rNaNa 3.079 3.152 0.073
SF Monosulfur monofluoride rSF 1.599 1.672 0.072
SeO3 selenium trioxide rSeO 1.688 1.617 -0.071
N2O3 Dinitrogen trioxide rNN 1.864 1.935 0.071
CaBr2 Calcium dibromide rCaBr 2.616 2.686 0.070
O2+ diatomic oxygen cation rOO 1.116 1.186 0.070
O2+ diatomic oxygen cation rOO 1.116 1.186 0.070
B4H10 Tetraborane(10) rHB 1.315 1.246 -0.069
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.331 -0.069
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.781 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
C2H2+ acetylene cation rCC 1.253 1.320 0.068
KrF2 Krypton difluoride rFKr 1.875 1.942 0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
FNO3 Fluorine nitrate rNO 1.507 1.573 0.066
O2 Oxygen diatomic rOO 1.208 1.273 0.066
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
GaP Gallium monophosphide rPGa 2.110 2.045 -0.065
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.592 0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
AlP Aluminum monophosphide rAlP 2.260 2.198 -0.062
HClO4 perchloric acid rOCl 1.641 1.702 0.061
C4H8O2 Ethyl acetate rCO 1.448 1.508 0.060
CH3CHNOH Acetaldoxime rCC 1.550 1.490 -0.060
SeO Selenium monoxide rSeO 1.639 1.699 0.059
F2SO Thionyl Fluoride rFS 1.585 1.643 0.058
HCF Fluoromethylene rCH 1.138 1.080 -0.058
HCF Fluoromethylene rCH 1.138 1.081 -0.057
CH3CHNOH Acetaldoxime rCC 1.550 1.493 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
GaP Gallium monophosphide rPGa 2.250 2.193 -0.057
BrNO Nitrosyl bromide rNBr 2.140 2.197 0.057
SO+ sulfur monoxide cation rOS 1.424 1.480 0.056
SO+ sulfur monoxide cation rOS 1.424 1.480 0.056
KH Potassium hydride rKH 2.243 2.296 0.054
KH Potassium hydride rKH 2.243 2.296 0.054
C5H10 2-Pentene, (E)- rCC 1.576 1.522 -0.054
BH Boron monohydride rBH 1.232 1.180 -0.052
SSO Disulfur monoxide rSO 1.456 1.507 0.051
ClNO Nitrosyl chloride rNCl 1.975 2.026 0.051
SSO Disulfur monoxide rSO 1.456 1.507 0.051
ClNO Nitrosyl chloride rNCl 1.975 2.026 0.051
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.590 0.051
221 molecules.