Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.194 |
3.109 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.401 |
2.314 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.249 |
0.773 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.825 |
0.730 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.821 |
0.726 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.717 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.717 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.060 |
0.717 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.060 |
0.717 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.466 |
0.708 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.853 |
0.698 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.753 |
0.655 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.667 |
0.460 |
ONNO |
NO dimer |
rNN |
2.236 |
1.778 |
-0.458 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.011 |
-0.449 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.091 |
-0.439 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.500 |
0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.516 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.514 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.516 |
0.424 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.514 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.511 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.498 |
0.405 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.084 |
-0.366 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.487 |
0.357 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.486 |
0.356 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.505 |
0.350 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.416 |
0.341 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.079 |
-0.321 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.514 |
-0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.516 |
-0.304 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.401 |
0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.825 |
0.297 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.821 |
0.293 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.600 |
-0.291 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.966 |
-0.250 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.316 |
0.239 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.277 |
0.237 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.112 |
0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.500 |
0.200 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.292 |
0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.214 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.079 |
-0.181 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.494 |
-0.174 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.490 |
0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.084 |
-0.166 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.523 |
0.164 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.077 |
0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.084 |
-0.156 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.079 |
-0.141 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.730 |
0.133 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.730 |
0.133 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.236 |
0.126 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.091 |
-0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.124 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.089 |
-0.124 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.106 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.098 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.590 |
-0.098 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.641 |
-0.081 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.408 |
-0.076 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.356 |
-0.070 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.195 |
0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.115 |
-0.066 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.115 |
-0.065 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.487 |
-0.063 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.096 |
-0.059 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.731 |
0.058 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.301 |
0.058 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.506 |
0.058 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.724 |
0.056 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.259 |
-0.056 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.302 |
-0.054 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.131 |
0.051 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.378 |
-0.050 |
116 molecules.