Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.207 |
3.122 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.861 |
2.401 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.420 |
2.333 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
5.840 |
1.949 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.812 |
1.842 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.258 |
0.782 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.094 |
0.751 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.094 |
0.751 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.094 |
0.751 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.094 |
0.751 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.901 |
0.746 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.840 |
0.745 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.836 |
0.741 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.826 |
0.739 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.776 |
0.678 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.763 |
0.665 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.317 |
0.559 |
ONNO |
NO dimer |
rNN |
2.236 |
1.746 |
-0.490 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.690 |
0.483 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.093 |
-0.437 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.523 |
0.434 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.522 |
0.433 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.523 |
0.431 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.522 |
0.430 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.517 |
0.424 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.564 |
0.409 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.052 |
-0.408 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.499 |
0.369 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.191 |
0.369 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.496 |
0.366 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.121 |
-0.329 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.121 |
-0.329 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.121 |
-0.329 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.121 |
-0.329 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.632 |
0.314 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.840 |
0.312 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.411 |
0.312 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.836 |
0.308 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.522 |
-0.298 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.523 |
-0.297 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.192 |
0.287 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.119 |
-0.281 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.119 |
-0.281 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.119 |
-0.281 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.146 |
0.248 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.277 |
0.237 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.312 |
0.236 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.990 |
-0.226 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.512 |
0.212 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.803 |
0.210 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.459 |
-0.209 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.501 |
0.200 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.114 |
0.197 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.461 |
0.191 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.261 |
-0.189 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.261 |
-0.189 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.261 |
-0.189 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.261 |
-0.189 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.488 |
-0.180 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.771 |
0.174 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.771 |
0.174 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.174 |
0.172 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.526 |
0.167 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.242 |
0.164 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.242 |
0.164 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.373 |
0.161 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.479 |
0.159 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.088 |
-0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.261 |
0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.261 |
0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.261 |
0.151 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.261 |
0.151 |
KH |
Potassium hydride |
rKH |
2.243 |
2.388 |
0.146 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.760 |
0.144 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.119 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.119 |
-0.141 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.119 |
-0.141 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.121 |
-0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.121 |
-0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.121 |
-0.129 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.121 |
-0.129 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.708 |
0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.121 |
-0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.121 |
-0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.121 |
-0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.121 |
-0.119 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.216 |
0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.216 |
0.118 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.113 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.100 |
-0.113 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.119 |
-0.101 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.119 |
-0.101 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.119 |
-0.101 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.598 |
-0.089 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.127 |
-0.089 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.211 |
0.083 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.134 |
-0.082 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.968 |
0.079 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.707 |
-0.075 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.771 |
0.074 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.771 |
0.074 |
BN |
boron nitride |
rBN |
1.325 |
1.251 |
-0.074 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.313 |
0.070 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.415 |
-0.069 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.514 |
0.066 |
TiO |
Titanium monoxide |
rO=Ti |
1.620 |
1.685 |
0.065 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.525 |
-0.065 |
ScF |
Scandium monofluoride |
rFSc |
1.788 |
1.851 |
0.063 |
BeCl2 |
Beryllium chloride |
rBeCl |
1.750 |
1.812 |
0.062 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.705 |
0.062 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.253 |
-0.062 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.530 |
0.061 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.695 |
0.060 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.120 |
-0.060 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
2.120 |
-0.060 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.664 |
-0.058 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.310 |
0.057 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.461 |
0.057 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.660 |
0.057 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.667 |
0.056 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.031 |
0.056 |
SCl |
sulfur monochloride |
rSCl |
1.975 |
2.031 |
0.056 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.320 |
0.056 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.724 |
0.056 |
HCF |
Fluoromethylene |
rCH |
1.138 |
1.085 |
-0.053 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.041 |
0.053 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.083 |
0.053 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.818 |
0.053 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
2.261 |
0.052 |
CH3SSH |
Hydrogen methyl disulfide |
rSS |
2.038 |
2.090 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.499 |
-0.051 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.976 |
0.050 |
144 molecules.