Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.220 |
3.135 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.419 |
2.332 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
5.923 |
2.165 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
4.030 |
0.930 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.187 |
0.884 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.829 |
0.742 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.835 |
0.740 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.835 |
0.740 |
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 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.736 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.890 |
0.735 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.780 |
0.682 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.761 |
0.663 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.686 |
0.479 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.019 |
-0.441 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.019 |
-0.441 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.524 |
0.435 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.524 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
ONNO |
NO dimer |
rNN |
2.236 |
1.808 |
-0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.518 |
0.425 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.574 |
0.419 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.504 |
0.411 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.067 |
-0.383 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.494 |
0.364 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.032 |
0.331 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.082 |
-0.318 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.082 |
-0.318 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.082 |
-0.318 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.407 |
0.308 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.835 |
0.307 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.835 |
0.307 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.832 |
0.304 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.524 |
-0.296 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.605 |
-0.285 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.605 |
-0.285 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.602 |
0.282 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.206 |
-0.244 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.206 |
-0.244 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.206 |
-0.244 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.206 |
-0.244 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.973 |
-0.243 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.282 |
0.242 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.138 |
0.240 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.315 |
0.238 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.040 |
0.218 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.040 |
0.218 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.489 |
-0.213 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.489 |
-0.213 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.466 |
-0.202 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.057 |
-0.189 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.067 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.222 |
-0.178 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.095 |
0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.082 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.082 |
-0.178 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.082 |
-0.178 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.067 |
-0.173 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.496 |
-0.172 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.528 |
0.169 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.759 |
0.162 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.759 |
0.162 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.477 |
0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.082 |
-0.138 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.082 |
-0.138 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.082 |
-0.138 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.406 |
0.136 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.567 |
0.130 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.431 |
0.130 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.099 |
0.123 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.023 |
0.118 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.100 |
-0.116 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.707 |
0.114 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.116 |
0.113 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.116 |
0.113 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.080 |
0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.207 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.207 |
0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.683 |
-0.103 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.113 |
-0.102 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.330 |
-0.096 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.206 |
0.096 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.206 |
0.096 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.206 |
0.096 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.206 |
0.096 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.986 |
-0.091 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.762 |
0.089 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.762 |
0.089 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.685 |
0.087 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.967 |
-0.085 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.967 |
-0.085 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.608 |
-0.080 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.208 |
0.080 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.784 |
0.079 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.247 |
0.076 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.646 |
-0.075 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.646 |
-0.075 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.740 |
0.074 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.411 |
-0.073 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.838 |
0.073 |
BC |
boron monocarbide |
rBC |
1.491 |
1.423 |
-0.069 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.311 |
0.069 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.311 |
0.069 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.670 |
0.067 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.066 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.114 |
-0.066 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.734 |
0.066 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.623 |
-0.065 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.623 |
-0.065 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.513 |
0.065 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.527 |
-0.063 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.527 |
-0.063 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.062 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.759 |
0.062 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.519 |
-0.061 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.141 |
0.060 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.141 |
0.060 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.702 |
0.059 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.587 |
0.057 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.647 |
0.057 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.187 |
0.057 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.647 |
0.057 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.877 |
0.056 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.494 |
-0.056 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.266 |
0.054 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.261 |
-0.054 |
BN |
boron nitride |
rBN |
1.325 |
1.271 |
-0.054 |
BN |
boron nitride |
rBN |
1.325 |
1.271 |
-0.054 |
CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.346 |
-0.054 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.083 |
0.053 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.694 |
0.053 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.669 |
0.053 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.457 |
0.053 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.742 |
0.053 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.123 |
0.052 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.591 |
0.052 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.304 |
0.051 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.525 |
-0.051 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.800 |
0.050 |
178 molecules.