Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.228 |
3.143 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
3.735 |
2.643 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
3.735 |
2.643 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.432 |
2.345 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.644 |
2.184 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.851 |
1.881 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
3.511 |
1.605 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.595 |
-1.296 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.595 |
-1.296 |
HBO |
Boron hydride oxide |
rBO |
1.200 |
2.389 |
1.189 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
2.426 |
1.104 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
2.426 |
1.104 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
2.426 |
1.104 |
CH3CH2SH |
ethanethiol |
rSH |
1.322 |
2.426 |
1.104 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
2.426 |
1.090 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
2.426 |
1.090 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
2.426 |
1.090 |
CH3CH2SH |
ethanethiol |
rSH |
1.336 |
2.426 |
1.090 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
2.176 |
1.086 |
CH3CH2SH |
ethanethiol |
rCH |
1.090 |
2.176 |
1.086 |
CH3CH2SH |
ethanethiol |
rCH |
1.091 |
2.176 |
1.085 |
CH3CH2SH |
ethanethiol |
rCH |
1.091 |
2.176 |
1.085 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.193 |
0.889 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.266 |
0.790 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.828 |
0.741 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.736 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.891 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.769 |
0.671 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.800 |
-0.660 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.599 |
-0.501 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.684 |
0.477 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.215 |
0.457 |
ONNO |
NO dimer |
rNN |
2.236 |
1.780 |
-0.456 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.604 |
0.449 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.510 |
0.440 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.021 |
-0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.526 |
0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.526 |
0.434 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.096 |
-0.419 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.501 |
0.371 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.129 |
-0.321 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.416 |
0.317 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.526 |
-0.294 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.112 |
-0.288 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.112 |
-0.288 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.112 |
-0.288 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.962 |
0.261 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.136 |
0.238 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.312 |
0.235 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.271 |
0.231 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.990 |
-0.225 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.526 |
0.206 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.523 |
0.205 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.497 |
-0.204 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.497 |
-0.204 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.472 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.257 |
-0.193 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.257 |
-0.193 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.257 |
-0.193 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.257 |
-0.193 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.096 |
0.191 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.407 |
-0.183 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.096 |
0.179 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.499 |
-0.169 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.083 |
-0.163 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.238 |
-0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.238 |
-0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.238 |
-0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.238 |
-0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.238 |
-0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.238 |
-0.162 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.515 |
0.156 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.810 |
0.155 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.750 |
0.153 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.750 |
0.153 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.152 |
0.150 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.152 |
0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.112 |
-0.148 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.112 |
-0.148 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.112 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.257 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.257 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.257 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.257 |
0.147 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.569 |
0.132 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.183 |
0.132 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.227 |
0.129 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.227 |
0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.129 |
-0.121 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.712 |
0.119 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.677 |
0.116 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.415 |
0.113 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.129 |
-0.111 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.112 |
-0.108 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.112 |
-0.108 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.112 |
-0.108 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.944 |
-0.108 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.944 |
-0.108 |
KH |
Potassium hydride |
rKH |
2.243 |
2.347 |
0.104 |
KH |
Potassium hydride |
rKH |
2.243 |
2.347 |
0.104 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.468 |
0.103 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.761 |
-0.103 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.371 |
0.101 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.625 |
-0.100 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.075 |
0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.115 |
-0.098 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.223 |
0.095 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.122 |
-0.093 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.727 |
0.092 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.691 |
-0.091 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.125 |
-0.090 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.275 |
0.084 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.163 |
0.082 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.163 |
0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.322 |
0.079 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.322 |
0.079 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.044 |
0.077 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.743 |
0.077 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.612 |
-0.076 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.439 |
-0.073 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.005 |
-0.072 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.740 |
0.072 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.836 |
0.071 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.855 |
0.070 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.414 |
-0.070 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.999 |
0.068 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.719 |
-0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.655 |
-0.067 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.655 |
-0.067 |
SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.666 |
0.066 |
BN |
boron nitride |
rBN |
1.325 |
1.259 |
-0.066 |
BN |
boron nitride |
rBN |
1.325 |
1.259 |
-0.066 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.978 |
-0.065 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.781 |
0.063 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.527 |
-0.063 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.527 |
-0.063 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.734 |
0.061 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.734 |
0.061 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.255 |
-0.060 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.653 |
0.059 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.653 |
0.059 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.188 |
0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.058 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.523 |
-0.057 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.673 |
0.057 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
3.167 |
0.056 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.710 |
-0.055 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.190 |
0.054 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.458 |
0.054 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.944 |
0.054 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.966 |
0.054 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.649 |
0.054 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.053 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.053 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.348 |
-0.052 |
GeF+ |
Germanium monofluoride cation |
rFGe |
1.665 |
1.718 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.498 |
-0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.036 |
-0.052 |
MgO |
magnesium oxide |
rMgO |
1.749 |
1.801 |
0.052 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.317 |
0.052 |
GeO |
Germanium monoxide |
rOGe |
1.625 |
1.676 |
0.051 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.521 |
0.051 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.521 |
0.051 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.938 |
0.051 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.938 |
0.051 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.020 |
-0.051 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.499 |
-0.051 |
TiO |
Titanium monoxide |
rO=Ti |
1.620 |
1.670 |
0.050 |
222 molecules.