Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.222 |
3.137 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.419 |
2.332 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.264 |
0.788 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.836 |
0.749 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.833 |
0.738 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.078 |
0.735 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.078 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.876 |
0.721 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.697 |
0.490 |
ONNO |
NO dimer |
rNN |
2.236 |
1.757 |
-0.479 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.022 |
-0.438 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.519 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.519 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.500 |
0.407 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.530 |
0.375 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.489 |
0.359 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.094 |
-0.356 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.094 |
-0.356 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.094 |
-0.356 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.094 |
-0.356 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.576 |
-0.315 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.833 |
0.305 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.404 |
0.305 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.096 |
-0.304 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.096 |
-0.304 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.096 |
-0.304 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.519 |
-0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.299 |
0.259 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.327 |
0.250 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.979 |
-0.237 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.133 |
0.235 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.963 |
0.205 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.523 |
0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.248 |
-0.202 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.472 |
-0.196 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.098 |
0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.096 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.096 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.096 |
-0.164 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.504 |
-0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.522 |
0.163 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.753 |
0.156 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.753 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.094 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.094 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.094 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.094 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.094 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.094 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.094 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.094 |
-0.146 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.248 |
0.138 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.104 |
-0.136 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.099 |
-0.116 |
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 |
1.098 |
1.204 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.204 |
0.107 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.324 |
-0.102 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.095 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.609 |
-0.078 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.744 |
0.076 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.072 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.744 |
0.071 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.714 |
0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.417 |
-0.067 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.655 |
-0.067 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.668 |
0.065 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.655 |
0.065 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.768 |
0.063 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.193 |
0.063 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.466 |
0.062 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.356 |
0.061 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.509 |
0.061 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.625 |
0.060 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.313 |
0.060 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.645 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.531 |
-0.059 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.649 |
0.059 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.662 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.753 |
0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.753 |
0.057 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.595 |
0.056 |
BN |
boron nitride |
rBN |
1.325 |
1.269 |
-0.056 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.697 |
0.056 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.582 |
0.056 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.632 |
0.056 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.635 |
0.056 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.820 |
0.055 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.649 |
0.054 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.599 |
0.054 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.804 |
0.054 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.127 |
-0.053 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.127 |
-0.053 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.484 |
0.053 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.615 |
0.052 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.512 |
0.052 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.260 |
0.051 |
HCO |
Formyl radical |
rCH |
1.080 |
1.131 |
0.051 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.520 |
0.050 |
134 molecules.