Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.215 |
3.130 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.423 |
2.336 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.260 |
0.784 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.844 |
0.749 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.840 |
0.745 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.830 |
0.743 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.898 |
0.743 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.321 |
0.563 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.696 |
0.489 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.601 |
0.446 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.511 |
0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.519 |
0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.093 |
-0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.507 |
0.414 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.078 |
-0.372 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.078 |
-0.372 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.078 |
-0.372 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.078 |
-0.372 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.844 |
0.316 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.840 |
0.312 |
ONNO |
NO dimer |
rNN |
2.236 |
1.940 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.613 |
0.293 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.153 |
0.255 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.969 |
-0.247 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.321 |
0.245 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.509 |
0.209 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.462 |
-0.206 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.110 |
0.193 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.788 |
0.191 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.788 |
0.191 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.887 |
0.183 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.492 |
-0.176 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.078 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.078 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.078 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.078 |
-0.172 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.078 |
-0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.078 |
-0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.078 |
-0.162 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.078 |
-0.162 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.307 |
0.152 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.274 |
-0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.233 |
0.123 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.097 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.099 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.209 |
0.111 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.209 |
0.111 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.707 |
0.104 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.113 |
-0.102 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.981 |
-0.096 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.788 |
0.091 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.788 |
0.091 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.964 |
0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.670 |
0.074 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.670 |
0.074 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.152 |
0.073 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.047 |
0.072 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.782 |
0.069 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.712 |
0.069 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.779 |
0.065 |
SeF4 |
Selenium tetrafluoride |
rFSe |
1.682 |
1.744 |
0.062 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.758 |
0.062 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.758 |
0.062 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.599 |
0.060 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.311 |
0.058 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.122 |
-0.058 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.726 |
0.058 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.527 |
0.057 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.048 |
0.054 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.597 |
0.052 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.090 |
0.052 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.132 |
0.051 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.109 |
0.051 |
ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.679 |
0.051 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.829 |
0.051 |
99 molecules.