Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.223 |
3.138 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.430 |
2.343 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.460 |
2.000 |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.055 |
-0.928 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.559 |
-0.901 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.199 |
0.896 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.265 |
0.789 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.926 |
0.771 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.849 |
0.754 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.848 |
0.753 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.845 |
0.750 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.742 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
HCP+ |
Phosphaethyne cation |
rCP |
1.601 |
1.086 |
-0.515 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.678 |
0.471 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.096 |
-0.465 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.614 |
0.459 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.528 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.528 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.551 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.521 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.521 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.096 |
-0.419 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
ONNO |
NO dimer |
rNN |
2.236 |
1.858 |
-0.378 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.499 |
0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.065 |
0.364 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.465 |
0.354 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.424 |
0.349 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.122 |
-0.328 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.849 |
0.321 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.848 |
0.320 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.845 |
0.317 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.099 |
-0.301 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.099 |
-0.301 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.099 |
-0.301 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.185 |
0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.528 |
-0.292 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.160 |
0.262 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.295 |
0.255 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.565 |
0.245 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.320 |
0.243 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.974 |
-0.242 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.466 |
-0.202 |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.620 |
-0.198 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.114 |
0.197 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.514 |
-0.187 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.068 |
-0.178 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.010 |
0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.279 |
-0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.279 |
-0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.279 |
-0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.279 |
-0.171 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.529 |
0.170 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.498 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.279 |
0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.279 |
0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.279 |
0.169 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.279 |
0.169 |
PO |
Phosphorus monoxide |
rPO |
1.476 |
1.641 |
0.165 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.099 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.099 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.099 |
-0.161 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.081 |
0.150 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.093 |
-0.147 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.220 |
0.140 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.219 |
0.139 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.735 |
0.138 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.735 |
0.138 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.014 |
0.137 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.854 |
0.133 |
HF |
Hydrogen fluoride |
rHF |
0.917 |
1.047 |
0.130 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.086 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.122 |
-0.128 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.099 |
-0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.099 |
-0.121 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.099 |
-0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.122 |
-0.118 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.021 |
0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.212 |
0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.212 |
0.114 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.988 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.105 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.106 |
-0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.106 |
-0.107 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.111 |
-0.104 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.683 |
-0.103 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.094 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.755 |
0.087 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.211 |
0.083 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.995 |
-0.083 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.679 |
0.081 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.510 |
-0.080 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.571 |
-0.078 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.053 |
0.077 |
C2H2O4 |
Oxalic Acid |
rCC |
1.544 |
1.468 |
-0.076 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.557 |
0.076 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.557 |
0.076 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.146 |
0.075 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.649 |
-0.073 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.649 |
-0.073 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.649 |
-0.073 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.615 |
-0.073 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.912 |
0.072 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.147 |
0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.413 |
-0.071 |
BC |
boron monocarbide |
rBC |
1.491 |
1.421 |
-0.071 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.673 |
0.070 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.517 |
0.069 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.311 |
0.068 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.311 |
0.068 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.524 |
-0.066 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.106 |
-0.066 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.335 |
0.065 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.121 |
0.064 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.416 |
0.064 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.844 |
0.063 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.752 |
0.063 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.405 |
-0.062 |
CH2BrF |
Methane, bromofluoro- |
rCBr |
1.915 |
1.977 |
0.062 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.883 |
0.061 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.864 |
0.061 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.775 |
0.061 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.017 |
-0.060 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.267 |
0.058 |
H2S |
Hydrogen sulfide |
rSH |
1.336 |
1.394 |
0.058 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.279 |
0.058 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.052 |
0.058 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
1.910 |
-0.057 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.193 |
0.057 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.557 |
0.057 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.557 |
0.057 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.585 |
0.055 |
GeCl |
Germanium monochloride |
rClGe |
2.164 |
2.219 |
0.055 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.185 |
0.055 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.945 |
0.055 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.043 |
0.055 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.628 |
0.054 |
BN |
boron nitride |
rBN |
1.325 |
1.271 |
-0.054 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.454 |
0.054 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.523 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.650 |
0.053 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.650 |
0.053 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.523 |
0.053 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
AsCl3 |
Arsenous trichloride |
rClAs |
2.166 |
2.219 |
0.053 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.832 |
0.053 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
2.236 |
0.053 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.177 |
0.053 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.091 |
0.053 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.527 |
-0.053 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
1.820 |
0.053 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.065 |
0.052 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.111 |
0.052 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.802 |
0.052 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.333 |
0.052 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.964 |
0.052 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.582 |
0.052 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.982 |
0.051 |
CH3SH |
Methanethiol |
rCH |
1.104 |
1.053 |
-0.051 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.640 |
0.050 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.020 |
2.070 |
0.050 |
197 molecules.