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.