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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 MP3=FULL/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.868 1.898
C4H8S Thiophene, tetrahydro- rCC 1.532 3.289 1.757
C4H10O Ethanol, 1,1-dimethyl- rCH 1.117 2.421 1.304
H2ONH3 Water Ammonia Dimer rNH 2.983 2.069 -0.914
S4 Sulfur tetramer rSS 2.155 2.890 0.735
HSSSH trisulfane rHS 1.344 2.076 0.733
HSSSH trisulfane rHS 1.344 2.076 0.733
CH3CH2SH ethanethiol rCH 1.095 1.827 0.732
CH3CH2SH ethanethiol rCH 1.095 1.826 0.731
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
HSSSH trisulfane rHS 1.344 2.071 0.727
HSSSH trisulfane rHS 1.344 2.071 0.727
C4H10O Ethanol, 1,1-dimethyl- rCO 1.446 2.166 0.720
C4H8S Thiophene, tetrahydro- rCH 1.117 1.834 0.717
Na2Cl2 Disodium dichloride rNaCl 2.584 3.261 0.677
ONNO NO dimer rNN 2.236 1.732 -0.504
Li2 Lithium diatomic rLiLi 2.673 3.159 0.486
C4H4N2 Succinonitrile rCC 1.561 1.088 -0.473
CH3SO2NH2 methanesulfonamide rCN 1.207 1.671 0.464
S4 Sulfur tetramer rSS 2.155 2.615 0.460
Be2 Beryllium diatomic rBeBe 2.460 2.013 -0.447
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.089 1.522 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
CH3CH2SH ethanethiol rCH 1.092 1.522 0.430
C2H4F2 1,2-difluoroethane rCH 1.093 1.517 0.424
C(CH3)3NH2 2-Propanamine, 2-methyl- rNH 1.048 1.470 0.422
C4H4N2 Succinonitrile rCH 1.123 1.538 0.415
C2H4F2 1,2-difluoroethane rCH 1.093 1.507 0.414
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
GaP Gallium monophosphide rPGa 2.450 2.071 -0.379
CH2CHCH2F Allyl Fluoride rHC 1.130 1.497 0.367
C4H4N2 Succinonitrile rCH 1.111 1.470 0.358
AlP Aluminum monophosphide rAlP 2.400 2.065 -0.335
AlP Aluminum monophosphide rAlP 2.400 2.065 -0.335
AlP Aluminum monophosphide rAlP 2.400 2.065 -0.335
CaO Calcium monoxide rOCa 1.822 2.157 0.335
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
C4H8S Thiophene, tetrahydro- rCS 1.835 2.158 0.323
C4H10O Methyl propyl ether rCH 1.099 1.413 0.314
CaF Calcium monofluoride rFCa 1.967 2.280 0.313
Mg2 Magnesium diatomic rMgMg 3.891 4.200 0.310
Ar2 Argon diatomic rArAr 3.758 4.062 0.304
CH3CH2SH ethanethiol rCC 1.528 1.827 0.299
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCS 1.820 1.522 -0.298
CH3CH2SH ethanethiol rCC 1.528 1.826 0.298
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
AlCl Aluminum monochloride rAlCl 2.130 2.420 0.289
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.527 -0.277
CH3SCH2CH3 Ethane, (methylthio)- rCS 1.804 1.529 -0.275
Be2 Beryllium diatomic rBeBe 2.460 2.720 0.260
SiP Silicon monophosphide rSiP 2.078 1.828 -0.250
S4 Sulfur tetramer rSS 1.898 2.136 0.238
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
GaP Gallium monophosphide rPGa 2.450 2.214 -0.236
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.263 0.223
C2H2+ acetylene cation rCH 1.077 1.300 0.223
B2 Boron diatomic rBB 1.590 1.376 -0.214
AsF5 Arsenic pentafluoride rAsF 1.711 1.924 0.213
CaS Calcium sulfide rSCa 2.318 2.518 0.200
NaO sodium monoxide rONa 2.052 1.856 -0.195
AlP Aluminum monophosphide rAlP 2.260 2.065 -0.195
AlP Aluminum monophosphide rAlP 2.260 2.065 -0.195
AlP Aluminum monophosphide rAlP 2.260 2.065 -0.195
Al2 Aluminum diatomic rAlAl 2.701 2.509 -0.193
Si2 Silicon diatomic rSiSi 2.246 2.055 -0.191
Ar2+ Argon diatomic cation rArAr 2.320 2.509 0.189
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
AlP Aluminum monophosphide rAlP 2.400 2.214 -0.186
S3 Sulfur trimer rSS 1.917 2.098 0.181
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
GaP Gallium monophosphide rPGa 2.250 2.071 -0.179
AsF5 Arsenic pentafluoride rAsF 1.656 1.832 0.176
Al2 Aluminum diatomic rAlAl 2.701 2.877 0.176
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
GaP Gallium monophosphide rPGa 2.240 2.071 -0.169
C4H4N2O2 Uracil rNH 0.836 1.004 0.168
K2 Potassium diatomic rKK 3.905 4.073 0.168
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.076 -0.164
SiF4 Silicon tetrafluoride rSiF 1.554 1.713 0.159
AlP Aluminum monophosphide rAlP 2.220 2.065 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.065 -0.155
AlP Aluminum monophosphide rAlP 2.220 2.065 -0.155
ClF3 Chlorine trifluoride rFCl 1.597 1.750 0.153
ClF3 Chlorine trifluoride rFCl 1.597 1.750 0.153
B2Cl4 Diboron tetrachloride rBB 1.702 1.551 -0.151
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
CaOH Calcium monohydroxide rOCa 1.976 2.124 0.148
B2 Boron diatomic rBB 1.590 1.443 -0.147
Li2+ lithium diatomic cation rLiLi 3.112 2.966 -0.146
C4H4N2O2 Uracil rCH 0.931 1.075 0.144
CP Carbon monophosphide rCP 1.562 1.705 0.143
NO3 Nitrogen trioxide rNO 1.238 1.379 0.141
C2Cl4 Tetrachloroethylene rCCl 1.718 1.579 -0.139
BH3NH3 borane ammonia rBH 1.206 1.068 -0.138
CaBr Calcium monobromide rCaBr 2.594 2.727 0.134
C4H4N2O2 Uracil rNH 0.877 1.008 0.131
CaCl calcium monochloride rClCa 2.437 2.566 0.129
HOCO+ Hydrocarboxyl cation rCO 1.209 1.337 0.129
CaC Calcium monocarbide rCCa 2.302 2.430 0.128
ClOOCl Dichlorine dioxide rOCl 1.704 1.577 -0.128
NO3 Nitrogen trioxide rNO 1.238 1.361 0.124
N2 Nitrogen diatomic rNN 1.213 1.090 -0.122
N2 Nitrogen diatomic rNN 1.213 1.090 -0.122
C4H4N2O2 Uracil rCH 0.957 1.079 0.122
CF3 Trifluoromethyl radical rCF 1.318 1.430 0.112
C2H4O3 trioxolane124 rCN 1.303 1.414 0.111
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
N2 Nitrogen diatomic rNN 1.213 1.105 -0.108
C2F4 Tetrafluoroethylene rCF 1.319 1.425 0.106
CaH Calcium monohydride rCaH 2.003 2.108 0.105
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
GaP Gallium monophosphide rPGa 2.110 2.214 0.104
CF3CN Acetonitrile, trifluoro- rCF 1.328 1.430 0.102
KCl Potassium Chloride rKCl 2.667 2.768 0.101
NF3 Nitrogen trifluoride rNF 1.365 1.464 0.099
Ne2 Neon diatomic rNeNe 3.100 3.004 -0.096
SeO3 selenium trioxide rSeO 1.688 1.592 -0.096
BH3NH3 borane ammonia rBN 1.645 1.550 -0.095
Na2 Sodium diatomic rNaNa 3.079 3.170 0.091
B2 Boron diatomic rBB 1.590 1.499 -0.091
KBr Potassium Bromide rKBr 2.821 2.910 0.089
KF Potassium Fluoride rKF 2.171 2.259 0.088
NaLi lithium sodium rLiNa 2.889 2.976 0.087
SiC silicon monocarbide rCSi 1.722 1.636 -0.086
S8 Octasulfur rSS 2.059 1.973 -0.086
BC boron monocarbide rBC 1.491 1.410 -0.082
CHCl3 Chloroform rCCl 1.762 1.681 -0.081
B4H10 Tetraborane(10) rHB 1.484 1.404 -0.080
C3H3N3 1,3,5-Triazine rCN 1.338 1.418 0.080
C3H4O Cyclopropanone rCO 1.191 1.270 0.079
FNO Nitrosyl fluoride rNF 1.512 1.433 -0.079
SiP Silicon monophosphide rSiP 2.078 1.999 -0.078
NO+ nitric oxide cation rNO 1.066 1.141 0.076
SiC silicon monocarbide rCSi 1.722 1.647 -0.075
AlN Aluminum nitride rNAl 1.786 1.712 -0.074
LiK Lithium Potassium rLiK 3.270 3.344 0.074
C3H4O Cyclopropanone rCH 1.086 1.013 -0.073
CaBr2 Calcium dibromide rCaBr 2.616 2.687 0.071
CuO Copper Monoxide rCuO 1.724 1.795 0.071
B4H10 Tetraborane(10) rHB 1.315 1.245 -0.070
C2 Carbon diatomic rCC 1.243 1.312 0.070
PS phosphorus sulfide rPS 1.900 1.830 -0.070
C2 Carbon diatomic rCC 1.243 1.312 0.069
CF3CN Acetonitrile, trifluoro- rCC 1.492 1.424 -0.069
LiCl- lithium chloride anion rLiCl 2.180 2.111 -0.069
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.332 -0.068
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.389 0.068
H2Cl+ dihydrogen monochloride cation rHCl 1.321 1.389 0.068
FOO Dioxygen monofluoride radical rFO 1.649 1.581 -0.068
Li2 Lithium diatomic rLiLi 2.673 2.741 0.068
KOH Potassium hydroxide rOK 2.212 2.279 0.067
ClFO3 Perchloryl fluoride rFCl 1.598 1.665 0.067
PCl3 Phosphorus trichloride rPCl 2.043 1.976 -0.067
C4H8O2 Ethyl acetate rCO 1.448 1.512 0.064
AlO Aluminum monoxide rAlO 1.618 1.682 0.064
BH3NH3 borane ammonia rNH 1.010 0.947 -0.063
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.517 -0.063
N2O3 Dinitrogen trioxide rNN 1.864 1.802 -0.062
FSSF Difluorodisulfane rSS 1.890 1.952 0.062
VO Vanadium monoxide rVO 1.589 1.527 -0.062
HNO2 Nitrous acid rNO 1.442 1.383 -0.059
ClOOCl Dichlorine dioxide rOO 1.426 1.367 -0.059
NCl nitrogen monochloride rNCl 1.611 1.669 0.058
HOCO+ Hydrocarboxyl cation rCO 1.140 1.197 0.057
HCF Fluoromethylene rCH 1.138 1.081 -0.057
Br2 Bromine diatomic rBrBr 2.281 2.337 0.056
C2H2+ acetylene cation rCC 1.253 1.308 0.055
CH3CHNOH Acetaldoxime rCC 1.550 1.495 -0.055
KH Potassium hydride rKH 2.243 2.297 0.055
KH Potassium hydride rKH 2.243 2.297 0.055
C4H10O Ethoxy ethane rCO 1.411 1.465 0.054
C4H6 Methylenecyclopropane rCH 1.088 1.035 -0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
ClF3 Chlorine trifluoride rFCl 1.697 1.750 0.053
CH3CF3 Ethane, 1,1,1-trifluoro- rCH 1.081 1.028 -0.053
CH3CHNOH Acetaldoxime rCC 1.550 1.497 -0.053
BrCN Cyanogen bromide rCBr 1.789 1.841 0.052
BO2 Boron dioxide rBO 1.265 1.214 -0.052
C4H6 Methylenecyclopropane rCH 1.090 1.039 -0.051
C5H10 2-Pentene, (E)- rCC 1.576 1.525 -0.051
BN boron nitride rBN 1.325 1.274 -0.051
Se2 Selenium diatomic rSeSe 2.166 2.216 0.050
CO Carbon monoxide rCO 1.128 1.178 0.050
BH Boron monohydride rBH 1.232 1.182 -0.050
204 molecules.