Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.220 |
3.135 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.420 |
2.333 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.260 |
0.784 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.082 |
0.739 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.082 |
0.739 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.082 |
0.738 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.082 |
0.738 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.878 |
0.723 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.787 |
0.689 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.769 |
0.671 |
ONNO |
NO dimer |
rNN |
2.236 |
1.671 |
-0.565 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.693 |
0.486 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.017 |
-0.443 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.495 |
0.365 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.512 |
0.357 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.100 |
0.342 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.112 |
-0.338 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.112 |
-0.338 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.112 |
-0.338 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.112 |
-0.338 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.406 |
0.307 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.754 |
0.294 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.110 |
-0.290 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.110 |
-0.290 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.110 |
-0.290 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.295 |
0.255 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.327 |
0.250 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.970 |
-0.245 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.135 |
0.237 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.510 |
0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.465 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.504 |
0.184 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.096 |
0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.228 |
-0.172 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.497 |
-0.171 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.520 |
0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.110 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.110 |
-0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.110 |
-0.150 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.098 |
-0.142 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.737 |
0.141 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.737 |
0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.112 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.112 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.112 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.112 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.112 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.112 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.112 |
-0.128 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.112 |
-0.128 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.092 |
-0.123 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.979 |
-0.121 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.960 |
-0.119 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.963 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.098 |
-0.114 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.110 |
-0.110 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.110 |
-0.110 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.110 |
-0.110 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.108 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.108 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.787 |
-0.103 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.121 |
-0.094 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.600 |
-0.087 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.664 |
0.074 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.200 |
0.071 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.365 |
0.071 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.070 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.655 |
-0.067 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.418 |
-0.066 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.418 |
0.065 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.090 |
-0.065 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.194 |
0.064 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.527 |
-0.063 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.364 |
-0.062 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.728 |
0.060 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.312 |
0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.266 |
0.057 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.461 |
0.057 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.265 |
-0.057 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.585 |
0.055 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.620 |
0.055 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.256 |
0.054 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.256 |
0.054 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.697 |
0.054 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.497 |
-0.053 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.803 |
0.053 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.643 |
0.053 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.422 |
-0.053 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.422 |
-0.053 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.642 |
0.052 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.578 |
0.051 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.118 |
0.051 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.627 |
0.051 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.655 |
0.050 |
133 molecules.