Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.208 |
3.123 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.408 |
2.321 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.255 |
0.779 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.822 |
0.727 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.819 |
0.724 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.052 |
0.709 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.052 |
0.709 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.842 |
0.687 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
ONNO |
NO dimer |
rNN |
2.236 |
1.767 |
-0.469 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.661 |
0.454 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.014 |
-0.446 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.502 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.070 |
-0.380 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.070 |
-0.380 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.070 |
-0.380 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.070 |
-0.380 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.491 |
0.361 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.418 |
0.343 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.491 |
0.336 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.562 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.074 |
-0.326 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.074 |
-0.326 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.074 |
-0.326 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.396 |
0.297 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.822 |
0.294 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.819 |
0.291 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.964 |
-0.251 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.317 |
0.240 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.212 |
-0.238 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.212 |
-0.238 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.212 |
-0.238 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.212 |
-0.238 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.270 |
0.230 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.104 |
0.206 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.465 |
-0.203 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.499 |
0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.209 |
-0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.209 |
-0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.209 |
-0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.209 |
-0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.209 |
-0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.209 |
-0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.074 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.074 |
-0.186 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.074 |
-0.186 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.070 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.070 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.070 |
-0.180 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.070 |
-0.180 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.495 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.070 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.070 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.070 |
-0.170 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.070 |
-0.170 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.490 |
0.170 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.522 |
0.163 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.070 |
0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.885 |
0.127 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.089 |
-0.127 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.946 |
0.124 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.720 |
0.123 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.720 |
0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.096 |
-0.116 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.414 |
0.112 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.103 |
-0.112 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.580 |
-0.107 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.012 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.201 |
0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.201 |
0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.212 |
0.102 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.212 |
0.102 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.212 |
0.102 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.212 |
0.102 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.414 |
0.096 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.339 |
-0.087 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.637 |
-0.085 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.085 |
0.082 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.747 |
0.074 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.106 |
-0.074 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.107 |
-0.074 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.411 |
-0.073 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.083 |
-0.072 |
As4 |
Arsenic tetramer |
rAsAs |
2.435 |
2.366 |
-0.069 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.462 |
-0.068 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.462 |
-0.068 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.522 |
-0.068 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.883 |
-0.067 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.308 |
0.065 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.447 |
-0.065 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.468 |
-0.062 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.468 |
-0.062 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.510 |
0.062 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
BN |
boron nitride |
rBN |
1.325 |
1.266 |
-0.059 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.649 |
0.055 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.722 |
0.054 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.643 |
0.053 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.306 |
0.053 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.263 |
-0.052 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.423 |
-0.052 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.423 |
-0.052 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.133 |
0.052 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.209 |
-0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.209 |
-0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.209 |
-0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.209 |
-0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.209 |
-0.051 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.209 |
-0.051 |
131 molecules.