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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 HF/LANL2DZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.989 -0.994
CH3SOCH3 Dimethyl sulfoxide rSO 1.485 1.733 0.248
C2H6O2S Dimethyl sulfone rSO 1.431 1.666 0.235
CH3CHClCH3 Propane, 2-chloro- rCCl 1.798 1.906 0.108
SiCl3CH3 methyltrichlorosilane rSiCl 2.026 2.135 0.109
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.909 0.128
C3H5Cl3 Propane, 1,2,3-trichloro- rCCl 1.790 1.901 0.111
CH2ClCH2CH2CH3 Butane, 1-chloro- rCCl 1.780 1.880 0.100
C3H3NO Isoxazole rCH 1.075 1.441 0.366
C2H4O3 trioxolane124 rCN 1.303 2.257 0.954
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- rCCl 1.803 1.934 0.131
C5H6 1,3-Cyclopentadiene rCC 1.340 3.320 1.980
C5H6 1,3-Cyclopentadiene rCC 1.460 1.071 -0.389
C5H6 1,3-Cyclopentadiene rCC 1.540 1.345 -0.195
C4H10O Methyl propyl ether rCC 1.530 1.086 -0.444
C4H10O Methyl propyl ether rCH 1.099 1.429 0.330
CH3OCl methyl hypochlorite rOCl 1.674 1.775 0.101
CH3SSCH3 Disulfide, dimethyl rSS 2.038 2.230 0.192
CaO Calcium monoxide rOCa 1.822 2.192 0.370
ZnS Zinc sulfide rSZn 2.046 2.166 0.120
CCl2 dichloromethylene rCCl 1.711 1.812 0.101
CFCl chlorofluoromethylene rCCl 1.714 1.829 0.115
HCCl Chloromethylene rCCl 1.696 1.820 0.124
SF6 Sulfur Hexafluoride rSF 1.561 1.683 0.122
SO2F2 Sulfuryl fluoride rOS 1.405 1.592 0.187
SO2F2 Sulfuryl fluoride rFS 1.530 1.667 0.137
C4H6 1-Methylcyclopropene rCH 1.085 4.194 3.109
C4H6 1-Methylcyclopropene rCH 1.087 3.439 2.352
C4H6 1-Methylcyclopropene rCC 1.476 2.269 0.793
C4H6 1-Methylcyclopropene rCH 1.087 1.802 0.715
C4H6 1-Methylcyclopropene rCH 1.098 1.761 0.663
C4H6 1-Methylcyclopropene rCH 1.098 1.749 0.651
C4H6 1-Methylcyclopropene rCH 1.070 1.529 0.459
C4H6 1-Methylcyclopropene rCC 1.515 1.079 -0.436
C4H6 1-Methylcyclopropene rCC 1.300 1.531 0.231
CH3SO2NH2 methanesulfonamide rCN 1.207 1.708 0.501
CCl carbon monochloride rCCl 1.649 1.805 0.156
CBr Carbon monobromide rCBr 1.821 1.975 0.154
SiH2Cl2 dichlorosilane rSiCl 2.033 2.145 0.112
CH3SSH Hydrogen methyl disulfide rSS 2.038 2.237 0.199
SO2 Sulfur dioxide rSO 1.432 1.549 0.117
SO3 Sulfur trioxide rSO 1.418 1.569 0.151
KCl Potassium Chloride rKCl 2.667 2.813 0.146
LiBr Lithium Bromide rLiBr 2.170 2.288 0.117
I2 Iodine diatomic rII 2.665 2.817 0.152
HClO4 perchloric acid rOCl 1.414 2.491 1.077
HClO4 perchloric acid rOCl 1.404 2.259 0.855
HClO4 perchloric acid rOCl 1.641 1.762 0.121
ClFO3 Perchloryl fluoride rClO 1.400 2.548 1.148
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
NaBr Sodium Bromide rNaBr 2.502 2.617 0.115
H2SO4 Sulfuric acid rSO 1.422 1.612 0.190
NaI Sodium Iodide rNaI 2.711 2.831 0.120
KH Potassium hydride rKH 2.243 2.353 0.111
SOCl2 thionyl chloride rSCl 2.076 2.248 0.172
SOCl2 thionyl chloride rSO 1.443 1.579 0.136
PCl3 Phosphorus trichloride rPCl 2.043 2.203 0.160
Br2 Bromine diatomic rBrBr 2.281 2.462 0.181
KBr Potassium Bromide rKBr 2.821 3.015 0.194
CuCl Copper monochloride rCuCl 2.051 2.208 0.157
Cl2 Chlorine diatomic rClCl 1.988 2.172 0.184
Cl2+ chlorine diatomic cation rClCl 1.892 2.073 0.181
F2SO Thionyl Fluoride rOS 1.413 1.555 0.142
F2SO Thionyl Fluoride rFS 1.585 1.695 0.109
PF3 Phosphorus trifluoride rFP 1.561 1.662 0.101
SF4 Sulfur tetrafluoride rSF 1.545 1.662 0.117
SF4 Sulfur tetrafluoride rSF 1.646 1.758 0.112
AsCl3 Arsenous trichloride rClAs 2.166 2.273 0.108
KF Potassium Fluoride rKF 2.171 2.274 0.103
BrF5 bromine pentafluoride rFBr 1.689 1.802 0.113
IBr Iodine monobromide rBrI 2.469 2.629 0.160
CaBr2 Calcium dibromide rCaBr 2.616 2.823 0.207
PBr3 Phosphorus tribromide rPBr 2.220 2.399 0.178
SiBr4 Silicon tetrabromide rSiBr 2.183 2.307 0.124
ClF3 Chlorine trifluoride rFCl 1.697 1.829 0.132
ClF3 Chlorine trifluoride rFCl 1.597 1.708 0.112
ICl Iodine monochloride rClI 2.321 2.461 0.140
SO2Cl2 Sulfuryl chloride rSO 1.443 1.610 0.167
SO2Cl2 Sulfuryl chloride rSCl 2.076 2.209 0.133
HeH+ Helium hydride cation rHHe 0.790 0.587 -0.203
GeCl Germanium monochloride rClGe 2.164 2.311 0.147
CaBr Calcium monobromide rCaBr 2.594 2.866 0.272
ClSSCl Disulfur dichloride rSS 1.931 2.200 0.269
ClSSCl Disulfur dichloride rSCl 2.057 2.216 0.159
SiHCl3 Trichlorosilane rSiCl 2.020 2.127 0.107
Cl3PO Phosphoryl chloride rPCl 1.989 2.155 0.166
PCl5 Phosphorus pentachloride rPCl 2.124 2.311 0.187
PCl5 Phosphorus pentachloride rPCl 2.020 2.191 0.171
OClO Chlorine dioxide rClO 1.470 1.728 0.258
LiI Lithium Iodide rLiI 2.392 2.495 0.103
S8 Octasulfur rSS 2.059 2.240 0.181
N2O4 Dinitrogen tetroxide rNN 1.782 1.606 -0.176
N2O3 Dinitrogen trioxide rNN 1.864 1.612 -0.252
SCl2 Sulfur dichloride rSCl 2.013 2.203 0.190
LiK Lithium Potassium rLiK 3.270 3.525 0.255
VO Vanadium monoxide rVO 1.589 1.799 0.210
NaK Sodium Potassium rNaK 3.589 3.713 0.124
FO Oxygen monofluoride rFO 1.354 6.527 5.173
TiO Titanium monoxide rO=Ti 1.620 1.789 0.169
PO2 Phosphorus dioxide rPO 1.467 1.572 0.106
CaOH Calcium monohydroxide rOCa 1.976 2.097 0.121
P4 Phosphorus tetramer rPP 2.210 2.396 0.186
Se2 Selenium diatomic rSeSe 2.166 2.268 0.102
As4 Arsenic tetramer rAsAs 2.435 2.579 0.144
Cu2 Copper diatomic rCuCu 2.220 2.420 0.200
NCl nitrogen monochloride rNCl 1.611 3.491 1.880
AlS Aluminum sulfide rAlS 2.029 2.151 0.122
PS phosphorus sulfide rPS 1.900 2.262 0.362
NaLi lithium sodium rLiNa 2.889 3.070 0.181
LiS Lithium monosulfide rLiS 2.150 2.257 0.108
Ar2 Argon diatomic rArAr 3.758 4.393 0.635
Ar2+ Argon diatomic cation rArAr 2.320 2.588 0.268
S3 Sulfur trimer rSS 1.917 2.071 0.154
P2H4 Diphosphine rPP 2.219 2.324 0.105
H2S2 Disulfane rSS 2.056 2.244 0.187
SiH3Br bromosilane rSiBr 2.210 2.341 0.131
SiH3Cl chlorosilane rSiCl 2.051 2.170 0.120
F3PO Phosphoryl fluoride rFP 1.524 1.627 0.103
CuH Copper monohydride rCuH 1.463 1.576 0.113
SiCl2 Dichlorosilylene rSiCl 2.076 2.189 0.113
HSiBr monobromosilylene rSiBr 2.237 2.391 0.154
AlCl Aluminum monochloride rAlCl 2.130 2.274 0.144
ClF5 chlorinepentafluoride rFCl 1.650 1.811 0.161
FSSF Difluorodisulfane rSS 1.890 2.179 0.289
SOF4 Sulfur tetrafluoride oxide rSO 1.409 1.620 0.211
SOF4 Sulfur tetrafluoride oxide rFS 1.539 1.672 0.133
SOF4 Sulfur tetrafluoride oxide rFS 1.596 1.713 0.117
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.247 0.217
SF5Cl sulfur chloropentafluoride rFS 1.576 1.702 0.126
SF2 sulfur difluoride rSF 1.587 1.694 0.106
CaF Calcium monofluoride rFCa 1.967 2.102 0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.400 0.360
HSSSH trisulfane rHS 1.344 2.240 0.896
HSSSH trisulfane rSS 2.053 2.240 0.187
HSSSH trisulfane rSS 2.054 2.240 0.186
BrCl Bromine monochloride rClBr 2.136 2.310 0.174
PF2 Phosphorus difluoride rPF 1.579 1.683 0.104
HSiCl Chlorosilylene rSiCl 2.067 2.209 0.142
SiCl Clorosilylidyne rSiCl 2.061 2.210 0.149
CrH Chromium hydride rHCr 1.655 1.794 0.139
NBr nitrogen monobromide rNBr 1.765 3.717 1.952
Li2 Lithium diatomic rLiLi 2.673 2.817 0.144
Be2 Beryllium diatomic rBeBe 2.460 6.931 4.471
PO Phosphorus monoxide rPO 1.476 1.684 0.209
CaH Calcium monohydride rCaH 2.003 2.152 0.149
AlO Aluminum monoxide rAlO 1.618 1.767 0.149
SeCl2 Selenium Dichloride rClSe 2.157 2.299 0.142
IO Iodine monoxide rIO 1.868 8.266 6.399
SiBr Silicon monobromide rSiBr 2.209 2.393 0.184
SiBr+ Silicon monobromide cation rSiBr 2.095 2.218 0.122
ClO Monochlorine monoxide rClO 1.596 7.400 5.804
SCl sulfur monochloride rSCl 1.975 3.067 1.092
CaCl calcium monochloride rClCa 2.437 2.658 0.221
BrO Bromine monoxide rOBr 1.718 8.025 6.308
BrO+ Bromine monoxide cation rOBr 1.635 2.073 0.438
PF phosphorus monofluoride rFP 1.593 1.705 0.112
PF+ phosphorus monofluoride cation rFP 1.500 1.609 0.109
SF Monosulfur monofluoride rSF 1.599 1.708 0.109
GaCl Gallium monochloride rClGa 2.202 2.309 0.107
PCl phosphorus chloride rPCl 2.018 2.235 0.217
FSN Thiazyl fluoride rNS 1.448 1.559 0.111
FSN Thiazyl fluoride rFS 1.643 1.744 0.101
BH3PH3 borane phosphine rBP 1.937 2.164 0.227
S4 Sulfur tetramer rSS 1.898 2.094 0.196
BBr Boron monobromide rBBr 1.888 2.010 0.122
CaS Calcium sulfide rSCa 2.318 2.627 0.310
BCl boron monochloride rBCl 1.719 1.829 0.109
AlP Aluminum monophosphide rAlP 2.260 2.414 0.154
SSO Disulfur monoxide rSS 1.884 2.046 0.162
SSO Disulfur monoxide rSO 1.456 1.573 0.117
OPCl Phosphorus oxychloride rPCl 2.059 2.248 0.190
AlBr Aluminum monobromide rAlBr 2.295 2.467 0.172
GaBr Gallium monobromide rGaBr 2.352 2.500 0.147
S2 Sulfur diatomic rSS 1.889 2.021 0.132
AlN Aluminum nitride rNAl 1.786 1.907 0.121
Na2 Sodium diatomic rNaNa 3.079 3.303 0.224
K2 Potassium diatomic rKK 3.905 4.195 0.290
Mg2 Magnesium diatomic rMgMg 3.891 7.504 3.613
AlI Aluminum monoiodide rAlI 2.537 2.701 0.164
Al2 Aluminum diatomic rAlAl 2.701 2.849 0.148
SFCl Sulfur chloride fluoride rSCl 1.994 2.194 0.200
CaC Calcium monocarbide rCCa 2.302 2.477 0.176
NaS Sodium sulfide rNaS 2.489 2.595 0.107
183 molecules.