Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.219 |
3.134 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.420 |
2.333 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.417 |
2.275 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.518 |
1.316 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.263 |
0.787 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.834 |
0.747 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.834 |
0.739 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
0.737 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.081 |
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 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.138 |
-0.726 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.881 |
0.726 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.786 |
0.688 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.766 |
0.668 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.800 |
0.583 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.291 |
0.533 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.698 |
0.491 |
ONNO |
NO dimer |
rNN |
2.236 |
1.765 |
-0.472 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.097 |
-0.464 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.022 |
-0.438 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.023 |
-0.437 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.099 |
-0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.518 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.518 |
0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.513 |
0.420 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.098 |
-0.417 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.539 |
0.417 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.500 |
0.407 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.535 |
0.380 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
3.478 |
0.378 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.490 |
0.360 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.095 |
-0.355 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.459 |
0.348 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.421 |
0.346 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.834 |
0.306 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.405 |
0.306 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.096 |
-0.304 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.096 |
-0.304 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.096 |
-0.304 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.518 |
-0.302 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.590 |
-0.300 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.590 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.301 |
0.261 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.326 |
0.250 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.977 |
-0.238 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.136 |
0.238 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.508 |
0.208 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.528 |
0.208 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.470 |
-0.198 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.100 |
0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.232 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.232 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.232 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.232 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.232 |
-0.168 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.232 |
-0.168 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.503 |
-0.165 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.096 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.096 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.096 |
-0.164 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.523 |
0.164 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.755 |
0.158 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.755 |
0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.095 |
-0.155 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.095 |
-0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.249 |
0.139 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.104 |
-0.136 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.099 |
-0.116 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.101 |
-0.112 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.107 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.205 |
0.107 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.327 |
-0.099 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.120 |
-0.095 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.689 |
0.091 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.968 |
-0.084 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.968 |
-0.084 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.166 |
-0.080 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.610 |
-0.078 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.750 |
0.077 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.750 |
0.077 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.743 |
0.075 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.203 |
0.074 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.716 |
0.073 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.314 |
0.071 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.598 |
0.068 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.654 |
-0.068 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.417 |
-0.067 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.670 |
0.067 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.514 |
-0.066 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.655 |
0.065 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.768 |
0.064 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.194 |
0.064 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.467 |
0.063 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.192 |
0.062 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.356 |
0.062 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.488 |
-0.062 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.509 |
0.061 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.646 |
0.060 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.530 |
-0.060 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.625 |
0.060 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.700 |
0.059 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.312 |
0.059 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.620 |
0.059 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.648 |
0.058 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.648 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.755 |
0.058 |
BN |
boron nitride |
rBN |
1.325 |
1.268 |
-0.057 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.661 |
0.057 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.661 |
0.057 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.517 |
0.057 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.596 |
0.057 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.821 |
0.056 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.635 |
0.055 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.631 |
0.055 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.629 |
0.055 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.582 |
0.055 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.455 |
0.055 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.521 |
-0.055 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.804 |
0.054 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.649 |
0.054 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.599 |
0.054 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.646 |
0.053 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.648 |
0.053 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.577 |
0.053 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.484 |
0.053 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.484 |
0.053 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.128 |
-0.053 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.128 |
-0.053 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.262 |
0.053 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.614 |
0.052 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.521 |
0.051 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.521 |
0.051 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.521 |
0.051 |
174 molecules.