Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.204 |
3.119 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.426 |
2.339 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.269 |
0.793 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.315 |
-0.764 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.316 |
-0.763 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.838 |
0.751 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.832 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.876 |
0.721 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.059 |
0.715 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.059 |
0.715 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.784 |
0.686 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.347 |
-0.543 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.528 |
0.458 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.534 |
0.445 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.532 |
0.443 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.534 |
0.442 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.019 |
-0.441 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.532 |
0.440 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.635 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.090 |
-0.425 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.573 |
0.418 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.509 |
0.416 |
ONNO |
NO dimer |
rNN |
2.236 |
1.833 |
-0.403 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.499 |
0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.497 |
0.367 |
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 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.444 |
0.345 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.071 |
-0.329 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.532 |
-0.288 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.534 |
-0.286 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.362 |
0.285 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.585 |
0.265 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.966 |
-0.249 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.129 |
0.231 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.528 |
0.228 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.266 |
0.226 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.037 |
0.215 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.527 |
0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.468 |
-0.200 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.204 |
-0.196 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.071 |
-0.189 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.495 |
-0.173 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.171 |
0.168 |
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 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.075 |
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 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.748 |
0.152 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.748 |
0.152 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.509 |
0.150 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.071 |
-0.149 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.225 |
0.145 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.442 |
0.140 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.247 |
0.137 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.233 |
0.135 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.233 |
0.135 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.040 |
0.135 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.082 |
-0.134 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.582 |
0.122 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.828 |
-0.122 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.096 |
-0.119 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.644 |
-0.114 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.823 |
-0.103 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.111 |
-0.101 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.684 |
0.091 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.803 |
0.089 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.051 |
0.087 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.294 |
0.086 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.758 |
0.085 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.290 |
0.082 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.289 |
0.082 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.691 |
0.081 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.411 |
0.080 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.322 |
0.080 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.643 |
-0.078 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.335 |
0.077 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.441 |
0.076 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.988 |
0.076 |
O3 |
Ozone |
rOO |
1.278 |
1.353 |
0.075 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.447 |
0.074 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.962 |
0.073 |
KH |
Potassium hydride |
rKH |
2.243 |
2.315 |
0.072 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.836 |
0.071 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.518 |
0.070 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.185 |
0.068 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.984 |
-0.068 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.735 |
0.067 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.420 |
0.066 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.655 |
0.065 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.318 |
0.065 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.415 |
0.065 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.386 |
0.064 |
C2H4O |
Ethylene oxide |
rCO |
1.425 |
1.488 |
0.063 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.148 |
-0.063 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.421 |
-0.063 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.780 |
0.062 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.468 |
0.062 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.780 |
0.062 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.468 |
0.061 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.469 |
0.061 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.489 |
0.061 |
MgF2 |
Magnesium fluoride |
rFMg |
1.770 |
1.710 |
-0.060 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.659 |
-0.060 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.659 |
-0.060 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.659 |
-0.060 |
NH2SH |
Thiohydroxylamine |
rNS |
1.719 |
1.659 |
-0.060 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.655 |
0.059 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.629 |
-0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.656 |
0.059 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.656 |
0.059 |
HN3 |
hydrogen azide |
rNH |
0.975 |
1.034 |
0.059 |
C5H6 |
Propellane |
rCC |
1.596 |
1.655 |
0.059 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.532 |
-0.058 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.811 |
0.057 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.204 |
-0.056 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.456 |
0.056 |
CH2NOH |
formaldoxime |
rNO |
1.408 |
1.463 |
0.055 |
C4F6 |
perfluorobutadiene |
rCC |
1.488 |
1.433 |
-0.055 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.495 |
-0.055 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.524 |
0.055 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
2.074 |
0.053 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.803 |
0.053 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.474 |
0.053 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
1.067 |
0.053 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.128 |
-0.052 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.128 |
-0.052 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.202 |
0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.748 |
0.052 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.748 |
0.052 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.756 |
0.051 |
TeO |
Tellurium monoxide |
rOTe |
1.825 |
1.876 |
0.051 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.654 |
0.051 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.265 |
-0.050 |
GaH |
Gallium monohydride |
rGaH |
1.663 |
1.713 |
0.050 |
178 molecules.