Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.217 |
3.132 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.426 |
2.339 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.095 |
0.751 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.095 |
0.751 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.843 |
0.748 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.839 |
0.744 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.898 |
0.743 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.777 |
0.679 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
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 |
1.526 |
0.437 |
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 |
1.526 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.028 |
-0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
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 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.555 |
-0.335 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.076 |
-0.324 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.076 |
-0.324 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.076 |
-0.324 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.079 |
0.321 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.843 |
0.315 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.413 |
0.314 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.839 |
0.311 |
ONNO |
NO dimer |
rNN |
2.236 |
1.940 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
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 |
1.968 |
-0.247 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.319 |
0.242 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.277 |
0.237 |
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 |
1.508 |
0.208 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
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 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.212 |
-0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.076 |
-0.184 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.076 |
-0.184 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.076 |
-0.184 |
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 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.307 |
0.152 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.274 |
-0.151 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.076 |
-0.144 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.076 |
-0.144 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.076 |
-0.144 |
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 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.881 |
0.116 |
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 |
2.114 |
-0.101 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.177 |
0.097 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.788 |
0.091 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.788 |
0.091 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.647 |
-0.075 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.743 |
0.075 |
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 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.104 |
0.073 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.152 |
0.073 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.047 |
0.072 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.312 |
0.069 |
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 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.422 |
-0.062 |
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 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.529 |
-0.061 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.650 |
0.060 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.599 |
0.060 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.122 |
-0.058 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.527 |
0.057 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.259 |
-0.056 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.308 |
0.056 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.043 |
0.055 |
BN |
boron nitride |
rBN |
1.325 |
1.270 |
-0.055 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.048 |
0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.065 |
0.052 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.597 |
0.052 |
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 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.088 |
0.050 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.962 |
0.050 |
132 molecules.