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 |
3.416 |
2.329 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.257 |
0.781 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.824 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.830 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.827 |
0.732 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.072 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.072 |
0.728 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.071 |
0.727 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.879 |
0.724 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.759 |
0.661 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.578 |
-0.522 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.681 |
0.475 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.094 |
-0.467 |
ONNO |
NO dimer |
rNN |
2.236 |
1.784 |
-0.453 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.014 |
-0.446 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.015 |
-0.445 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.504 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.541 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.560 |
0.405 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.076 |
-0.374 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.076 |
-0.374 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.076 |
-0.374 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.076 |
-0.374 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.493 |
0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.460 |
0.349 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.419 |
0.344 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.027 |
0.326 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.078 |
0.320 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.400 |
0.301 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.592 |
-0.299 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.592 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.827 |
0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.593 |
0.273 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.968 |
-0.247 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.277 |
0.237 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.312 |
0.235 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.217 |
-0.233 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.217 |
-0.233 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.217 |
-0.233 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.217 |
-0.233 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.129 |
0.231 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.484 |
-0.217 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.484 |
-0.217 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.466 |
-0.202 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.500 |
0.200 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.016 |
0.194 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.016 |
0.194 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.052 |
-0.194 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.076 |
-0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.076 |
-0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.076 |
-0.174 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.076 |
-0.174 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.495 |
-0.173 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.085 |
0.168 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.076 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.076 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.076 |
-0.164 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.076 |
-0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.519 |
0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.468 |
0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.737 |
0.140 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.737 |
0.140 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.402 |
0.132 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.208 |
0.128 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.208 |
0.128 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.094 |
-0.122 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.026 |
0.121 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.555 |
0.118 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.115 |
0.112 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.115 |
0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.102 |
-0.111 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.677 |
-0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.107 |
-0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.217 |
0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.217 |
0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.217 |
0.107 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.217 |
0.107 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.543 |
-0.106 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.406 |
0.104 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.982 |
-0.096 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.685 |
0.092 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.633 |
-0.091 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.336 |
-0.090 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.156 |
-0.090 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.759 |
0.086 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.758 |
0.085 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.061 |
0.085 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.605 |
-0.084 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.605 |
-0.084 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.604 |
-0.083 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.642 |
-0.080 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.666 |
-0.079 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.207 |
0.079 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.745 |
0.077 |
BC |
boron monocarbide |
rBC |
1.491 |
1.419 |
-0.072 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.413 |
-0.071 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.796 |
-0.068 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.523 |
-0.067 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.066 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.066 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.525 |
0.065 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.115 |
-0.065 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.115 |
-0.065 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.511 |
0.063 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.518 |
-0.062 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.029 |
0.062 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.763 |
0.059 |
HFCO |
formyl fluoride |
rCO |
1.181 |
1.239 |
0.058 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.493 |
-0.057 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.186 |
0.056 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.259 |
-0.056 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.345 |
-0.055 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.653 |
0.055 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.523 |
-0.053 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.767 |
0.053 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.459 |
-0.053 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.459 |
-0.053 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.643 |
0.053 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.642 |
0.052 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.719 |
0.052 |
172 molecules.