Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.197 |
3.112 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.404 |
2.317 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.250 |
0.774 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
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 |
1.830 |
0.735 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.879 |
0.724 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.756 |
0.658 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.364 |
0.606 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.686 |
0.479 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.008 |
-0.452 |
ONNO |
NO dimer |
rNN |
2.236 |
1.795 |
-0.441 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.092 |
-0.438 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.501 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.516 |
0.427 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.515 |
0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.091 |
-0.424 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.516 |
0.424 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.515 |
0.423 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.499 |
0.406 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.543 |
0.388 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.087 |
-0.363 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.087 |
-0.363 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.087 |
-0.363 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.087 |
-0.363 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.488 |
0.358 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.487 |
0.357 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.417 |
0.342 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.081 |
-0.319 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.081 |
-0.319 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.081 |
-0.319 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.515 |
-0.305 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.516 |
-0.304 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.402 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.830 |
0.302 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.116 |
0.294 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.571 |
0.270 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.968 |
-0.247 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.279 |
0.239 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.557 |
0.239 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.315 |
0.238 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.132 |
0.234 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.553 |
0.233 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.240 |
-0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.240 |
-0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.240 |
-0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.240 |
-0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.463 |
-0.205 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.501 |
0.201 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.781 |
0.188 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.218 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.218 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.218 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.218 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.218 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.218 |
-0.182 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.081 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.081 |
-0.179 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.081 |
-0.179 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.095 |
0.178 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.496 |
-0.172 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.526 |
0.167 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.087 |
-0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.087 |
-0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.087 |
-0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.087 |
-0.163 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.163 |
0.160 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.756 |
0.160 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.756 |
0.160 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.087 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.087 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.087 |
-0.153 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.087 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.081 |
-0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.081 |
-0.139 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.081 |
-0.139 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.409 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.240 |
0.130 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.240 |
0.130 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.240 |
0.130 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.240 |
0.130 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.090 |
-0.123 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.027 |
0.122 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.094 |
-0.122 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.733 |
0.117 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.775 |
-0.116 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.111 |
-0.105 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.361 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.196 |
0.099 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.330 |
-0.096 |
KH |
Potassium hydride |
rKH |
2.243 |
2.338 |
0.096 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.595 |
-0.093 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.297 |
0.085 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.846 |
0.081 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.646 |
-0.076 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.409 |
-0.075 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.518 |
-0.072 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.196 |
0.068 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.736 |
0.068 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.769 |
0.064 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.736 |
0.063 |
BN |
boron nitride |
rBN |
1.325 |
1.262 |
-0.063 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.488 |
-0.062 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.120 |
-0.061 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.663 |
0.060 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.120 |
-0.060 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.756 |
0.060 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.756 |
0.060 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.506 |
0.058 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.300 |
0.057 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.086 |
0.056 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.260 |
-0.055 |
C3H3NO |
Isoxazole |
rCC |
1.356 |
1.302 |
-0.054 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.803 |
0.053 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.696 |
0.053 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.132 |
0.053 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.456 |
0.052 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.131 |
0.052 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.581 |
0.051 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.087 |
-0.051 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.640 |
0.050 |
135 molecules.