Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.225 |
3.140 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
6.296 |
2.538 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.426 |
2.339 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.446 |
2.304 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.541 |
1.339 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.267 |
0.791 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.836 |
0.749 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.840 |
0.745 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.840 |
0.745 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.836 |
0.741 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.892 |
0.737 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.140 |
-0.724 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.830 |
0.613 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.706 |
0.499 |
C4H4N2 |
Succinonitrile |
rCC |
1.561 |
1.098 |
-0.463 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.510 |
0.440 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.023 |
-0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.521 |
0.432 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.520 |
0.431 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.100 |
-0.430 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.521 |
0.429 |
ONNO |
NO dimer |
rNN |
2.236 |
1.807 |
-0.429 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.520 |
0.428 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.516 |
0.423 |
C4H4N2 |
Succinonitrile |
rCH |
1.123 |
1.543 |
0.420 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.503 |
0.410 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.552 |
0.397 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.492 |
0.362 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.098 |
-0.352 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.098 |
-0.352 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.098 |
-0.352 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.098 |
-0.352 |
C4H4N2 |
Succinonitrile |
rCH |
1.111 |
1.461 |
0.350 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.423 |
0.348 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.840 |
0.312 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.840 |
0.312 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.408 |
0.309 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.836 |
0.308 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.520 |
-0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.521 |
-0.299 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.603 |
-0.288 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.603 |
-0.288 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.329 |
0.252 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.144 |
0.246 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.981 |
-0.235 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.549 |
0.229 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.510 |
0.210 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.254 |
-0.196 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.472 |
-0.196 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.107 |
0.190 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.763 |
0.167 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.763 |
0.167 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.505 |
-0.163 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.098 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.098 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.098 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.098 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.254 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.098 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.098 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.098 |
-0.142 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.098 |
-0.142 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.315 |
-0.111 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.105 |
-0.111 |
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 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.104 |
-0.109 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.704 |
0.106 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.125 |
-0.090 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.794 |
0.089 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.727 |
0.084 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.997 |
-0.081 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.683 |
0.080 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.973 |
-0.079 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.973 |
-0.079 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.752 |
0.079 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.744 |
0.076 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.171 |
-0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.763 |
0.067 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.763 |
0.067 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.360 |
0.066 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.604 |
0.065 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.625 |
0.064 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.629 |
0.064 |
CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.194 |
0.064 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.512 |
0.064 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.637 |
0.063 |
SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.653 |
0.063 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.461 |
0.061 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.666 |
0.061 |
SiF |
silicon monofluoride |
rSiF |
1.604 |
1.666 |
0.061 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.314 |
0.061 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.606 |
0.061 |
PF2 |
Phosphorus difluoride |
rPF |
1.579 |
1.639 |
0.060 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
SiH2F2 |
difluorosilane |
rSiF |
1.576 |
1.635 |
0.059 |
SiF+ |
silicon monofluoride cation |
rFSi |
1.527 |
1.585 |
0.059 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.529 |
0.059 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.529 |
0.059 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.528 |
0.059 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.139 |
0.059 |
F3PO |
Phosphoryl fluoride |
rFP |
1.524 |
1.582 |
0.058 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.652 |
0.058 |
PF |
phosphorus monofluoride |
rFP |
1.593 |
1.650 |
0.058 |
SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.652 |
0.057 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.266 |
0.057 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.488 |
0.057 |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.488 |
0.057 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.493 |
-0.057 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.745 |
0.056 |
SiHF3 |
trifluorosilane |
rSiF |
1.563 |
1.618 |
0.056 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.126 |
0.055 |
HSiCl |
Chlorosilylene |
rSiCl |
2.067 |
2.121 |
0.054 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.766 |
0.053 |
SF2 |
sulfur difluoride |
rSF |
1.587 |
1.640 |
0.053 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.699 |
0.053 |
C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.524 |
-0.052 |
GaBr |
Gallium monobromide |
rGaBr |
2.352 |
2.404 |
0.052 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.586 |
0.052 |
PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.586 |
0.052 |
HCO |
Formyl radical |
rCH |
1.080 |
1.132 |
0.052 |
HCO |
Formyl radical |
rCH |
1.080 |
1.132 |
0.052 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.833 |
0.052 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.110 |
0.051 |
HCO |
Formyl radical |
rCH |
1.080 |
1.131 |
0.051 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.040 |
0.051 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.112 |
0.051 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.252 |
0.051 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.112 |
0.051 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.108 |
0.051 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.596 |
1.646 |
0.050 |
152 molecules.