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 |
3.407 |
2.320 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
6.038 |
2.148 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.801 |
1.831 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.251 |
0.775 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.826 |
0.739 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.080 |
0.737 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.875 |
0.720 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.709 |
0.554 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.708 |
0.553 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.689 |
0.483 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.506 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.517 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.034 |
-0.426 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.517 |
0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.512 |
0.419 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.172 |
0.414 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.500 |
0.407 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.053 |
-0.397 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.053 |
-0.397 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.053 |
-0.397 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.053 |
-0.397 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.488 |
0.358 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.059 |
-0.341 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.059 |
-0.341 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.059 |
-0.341 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.411 |
0.336 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.411 |
0.312 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.517 |
-0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.588 |
0.270 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.071 |
0.249 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.146 |
0.241 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.134 |
0.236 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.267 |
0.227 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.303 |
0.226 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.991 |
-0.224 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.454 |
-0.214 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.509 |
0.209 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.798 |
0.204 |
ONNO |
NO dimer |
rNN |
2.236 |
2.032 |
-0.204 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.059 |
-0.201 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.059 |
-0.201 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.059 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.053 |
-0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.053 |
-0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.053 |
-0.197 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.053 |
-0.197 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.461 |
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 |
2.400 |
2.209 |
-0.191 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.106 |
0.189 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.488 |
0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.053 |
-0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.053 |
-0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.053 |
-0.187 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.053 |
-0.187 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.783 |
0.187 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.783 |
0.187 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.484 |
-0.184 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.521 |
0.162 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.059 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.059 |
-0.161 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.059 |
-0.161 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.083 |
-0.157 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.155 |
0.153 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.469 |
0.149 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.754 |
0.138 |
Fe(CO)5 |
Iron pentacarbonyl |
rCFe |
1.824 |
1.694 |
-0.130 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.205 |
0.126 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.204 |
0.125 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.219 |
0.121 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.219 |
0.121 |
KH |
Potassium hydride |
rKH |
2.243 |
2.363 |
0.120 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.322 |
0.110 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.753 |
0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.219 |
0.109 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.110 |
-0.105 |
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 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.699 |
0.096 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.783 |
0.087 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.783 |
0.087 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.974 |
0.085 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.673 |
0.084 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.507 |
-0.082 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.134 |
-0.082 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.607 |
-0.081 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.791 |
0.078 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.749 |
0.076 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.410 |
-0.074 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.071 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.552 |
0.071 |
SO |
Sulfur monoxide |
rSO |
1.481 |
1.552 |
0.071 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.519 |
-0.071 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.537 |
0.070 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.113 |
-0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.113 |
-0.067 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.250 |
-0.065 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.576 |
0.064 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.317 |
0.064 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.704 |
0.063 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.508 |
0.060 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.034 |
0.059 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
2.137 |
0.059 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.934 |
0.059 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.588 |
0.058 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.808 |
0.058 |
SO+ |
sulfur monoxide cation |
rOS |
1.424 |
1.481 |
0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.053 |
-0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.053 |
-0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.053 |
-0.057 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.053 |
-0.057 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.081 |
-0.057 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.056 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.752 |
0.056 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
C3H5 |
Allyl radical |
rCC |
1.428 |
1.373 |
-0.055 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.514 |
0.054 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.952 |
0.054 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
1.952 |
0.054 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.672 |
0.053 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.639 |
0.053 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.375 |
0.053 |
SSO |
Disulfur monoxide |
rSO |
1.456 |
1.509 |
0.053 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.694 |
0.053 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.522 |
0.052 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.552 |
0.052 |
SO |
Sulfur monoxide |
rOS |
1.500 |
1.552 |
0.052 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.484 |
0.052 |
SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.484 |
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 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.625 |
0.051 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.258 |
0.050 |
169 molecules.