Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.227 |
3.142 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.952 |
2.492 |
CH3CH2OH |
Ethanol |
rOH |
0.971 |
3.336 |
2.365 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.431 |
2.344 |
CH3NHCH3 |
Dimethylamine |
rCH |
1.084 |
3.364 |
2.280 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
2.621 |
1.681 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
2.621 |
1.681 |
CH3CH2NH2 |
Ethylamine |
rNH |
1.052 |
2.692 |
1.640 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
2.558 |
1.589 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
2.558 |
1.589 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.590 |
-1.300 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.590 |
-1.300 |
HCO |
Formyl radical |
rCO |
1.198 |
2.045 |
0.847 |
HCO |
Formyl radical |
rCO |
1.198 |
2.045 |
0.847 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.265 |
0.789 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.828 |
0.741 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
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 |
2.891 |
0.736 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.831 |
0.736 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.735 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.735 |
CH3CH2SH |
ethanethiol |
rCH |
1.095 |
1.828 |
0.733 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.257 |
0.673 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.769 |
0.671 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.798 |
-0.662 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.601 |
-0.499 |
ONNO |
NO dimer |
rNN |
2.236 |
1.758 |
-0.478 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.682 |
0.475 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.216 |
0.458 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.602 |
0.447 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.020 |
-0.440 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.527 |
0.438 |
CH3CH2SH |
ethanethiol |
rCH |
1.089 |
1.525 |
0.436 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.527 |
0.435 |
CH3CH2SH |
ethanethiol |
rCH |
1.092 |
1.525 |
0.433 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.515 |
0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
C2H4F2 |
1,2-difluoroethane |
rCH |
1.093 |
1.506 |
0.413 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.500 |
0.370 |
CH2CHCH2F |
Allyl Fluoride |
rHC |
1.130 |
1.498 |
0.368 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.117 |
-0.333 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
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 |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.831 |
0.303 |
CH3CH2SH |
ethanethiol |
rCC |
1.528 |
1.828 |
0.300 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.525 |
-0.295 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CH3CH2SH |
ethanethiol |
rCS |
1.820 |
1.527 |
-0.293 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.106 |
0.284 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.106 |
0.284 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.961 |
0.260 |
S4 |
Sulfur tetramer |
rSS |
1.898 |
2.135 |
0.237 |
C2H2+ |
acetylene cation |
rCH |
1.077 |
1.311 |
0.234 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.270 |
0.230 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
1.988 |
-0.227 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.525 |
0.205 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.496 |
-0.205 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.496 |
-0.205 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.520 |
0.202 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.472 |
-0.196 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.097 |
0.192 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.406 |
-0.184 |
S3 |
Sulfur trimer |
rSS |
1.917 |
2.096 |
0.179 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.499 |
-0.169 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.079 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
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 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
CHF2CHF2 |
1,1,2,2-tetrafluoroethane |
rCF |
1.359 |
1.514 |
0.155 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.810 |
0.155 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.152 |
0.149 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.744 |
0.147 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.744 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
GaP |
Gallium monophosphide |
rPGa |
2.110 |
2.255 |
0.145 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.511 |
-0.138 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
GaP |
Gallium monophosphide |
rPGa |
2.250 |
2.117 |
-0.133 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.224 |
0.126 |
N2 |
Nitrogen diatomic |
rNN |
1.098 |
1.224 |
0.126 |
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 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
GaP |
Gallium monophosphide |
rPGa |
2.240 |
2.117 |
-0.123 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.712 |
0.119 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.748 |
-0.116 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.676 |
0.115 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.414 |
0.112 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.941 |
-0.110 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.941 |
-0.110 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.618 |
-0.106 |
KH |
Potassium hydride |
rKH |
2.243 |
2.348 |
0.105 |
KH |
Potassium hydride |
rKH |
2.243 |
2.348 |
0.105 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.371 |
0.101 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.465 |
0.101 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
N2 |
Nitrogen diatomic |
rNN |
1.213 |
1.114 |
-0.099 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.117 |
-0.098 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.336 |
0.098 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.074 |
0.098 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.685 |
-0.097 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.692 |
-0.095 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.122 |
-0.093 |
CO |
Carbon monoxide |
rCO |
1.128 |
1.220 |
0.092 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
C3H4O |
Cyclopropanone |
rCO |
1.191 |
1.274 |
0.083 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.163 |
0.082 |
CHCl3 |
Chloroform |
rCCl |
1.762 |
1.681 |
-0.081 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.607 |
-0.081 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.998 |
-0.079 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.434 |
-0.078 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.743 |
0.077 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.319 |
0.076 |
C2 |
Carbon diatomic |
rCC |
1.243 |
1.319 |
0.076 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.171 |
-0.075 |
C3H4O |
Cyclopropanone |
rCH |
1.086 |
1.013 |
-0.073 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.617 |
-0.071 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.617 |
-0.071 |
Si2H2 |
disilyne |
rSiH |
1.668 |
1.739 |
0.071 |
B4H10 |
Tetraborane(10) |
rHB |
1.484 |
1.414 |
-0.070 |
TiH |
Titanium monohydride |
rHTi |
1.785 |
1.854 |
0.069 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.834 |
0.069 |
ClSSCl |
Disulfur dichloride |
rSS |
1.931 |
1.999 |
0.068 |
C4H8O2 |
Ethyl acetate |
rCO |
1.448 |
1.515 |
0.067 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.678 |
-0.067 |
PCl3 |
Phosphorus trichloride |
rPCl |
2.043 |
1.978 |
-0.065 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.657 |
-0.065 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.657 |
-0.065 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.526 |
-0.064 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.526 |
-0.064 |
CH3CH2NH2 |
Ethylamine |
rCC |
1.531 |
1.470 |
-0.061 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.734 |
0.061 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.733 |
0.060 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.255 |
-0.060 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.777 |
0.059 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.383 |
-0.059 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.654 |
0.059 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.654 |
0.059 |
BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.188 |
0.058 |
CaBr2 |
Calcium dibromide |
rCaBr |
2.616 |
2.673 |
0.057 |
C2H2+ |
acetylene cation |
rCC |
1.253 |
1.308 |
0.056 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.710 |
-0.055 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
1.945 |
0.055 |
BrCl |
Bromine monochloride |
rClBr |
2.136 |
2.190 |
0.054 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.649 |
0.054 |
KOH |
Potassium hydroxide |
rOH |
0.912 |
0.966 |
0.054 |
TiCl |
Titanium Monochloride |
rClTi |
2.265 |
2.317 |
0.052 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.939 |
0.052 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.939 |
0.052 |
C4H6 |
Methylenecyclopropane |
rCH |
1.088 |
1.036 |
-0.052 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.650 |
0.052 |
CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.499 |
-0.051 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.454 |
0.050 |
201 molecules.