Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.191 |
3.106 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.397 |
2.310 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.245 |
0.769 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.829 |
0.734 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.826 |
0.731 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.074 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.730 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.073 |
0.730 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.857 |
0.702 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.753 |
0.655 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.681 |
0.474 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.007 |
-0.453 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
ONNO |
NO dimer |
rNN |
2.236 |
1.800 |
-0.436 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.498 |
0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.514 |
0.425 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.513 |
0.424 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.514 |
0.422 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.513 |
0.421 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.510 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.497 |
0.404 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.538 |
0.383 |
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 |
1.486 |
0.356 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.485 |
0.355 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.414 |
0.339 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.078 |
-0.322 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.513 |
-0.307 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.514 |
-0.306 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.829 |
0.301 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.400 |
0.301 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.826 |
0.298 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.118 |
0.296 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.038 |
0.280 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.965 |
-0.251 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.567 |
0.247 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.555 |
0.238 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.313 |
0.236 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.274 |
0.234 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.117 |
0.226 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.124 |
0.226 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.239 |
-0.211 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.461 |
-0.207 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.497 |
0.197 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.496 |
0.194 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.785 |
0.192 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.215 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.215 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.215 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.215 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.215 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.215 |
-0.185 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.078 |
-0.182 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.493 |
-0.175 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.087 |
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 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.168 |
0.165 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.523 |
0.164 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.755 |
0.158 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.755 |
0.158 |
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 |
2.078 |
-0.142 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.078 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.239 |
0.129 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.087 |
-0.129 |
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 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.730 |
0.114 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.108 |
-0.108 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.376 |
0.106 |
KH |
Potassium hydride |
rKH |
2.243 |
2.342 |
0.099 |
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 |
1.593 |
-0.095 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.336 |
-0.090 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.850 |
0.085 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.294 |
0.082 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.405 |
-0.079 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.645 |
-0.077 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.516 |
-0.074 |
K2 |
Potassium diatomic |
rKK |
3.905 |
3.975 |
0.070 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.198 |
0.069 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.394 |
-0.066 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.486 |
-0.064 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.117 |
-0.064 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.117 |
-0.064 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.727 |
0.059 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.257 |
-0.058 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.139 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.762 |
0.057 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.299 |
0.056 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.300 |
-0.056 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.659 |
0.056 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.504 |
0.056 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.375 |
-0.053 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.376 |
-0.052 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.801 |
0.051 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.641 |
0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
131 molecules.