Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.431 |
0.356 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.264 |
0.961 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.519 |
0.105 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.453 |
0.354 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.048 |
0.226 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.923 |
-0.123 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.831 |
0.117 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.207 |
3.122 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.441 |
2.354 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.274 |
0.798 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.835 |
0.748 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.534 |
0.464 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.534 |
0.234 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.651 |
0.444 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.825 |
-0.101 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.913 |
-0.138 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.233 |
0.152 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.697 |
0.103 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.371 |
0.101 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.474 |
-0.115 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.270 |
-0.180 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.557 |
-0.131 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.712 |
0.101 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.856 |
-0.195 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.625 |
0.305 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.597 |
-0.148 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.283 |
0.243 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.086 |
-0.154 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.086 |
0.743 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.579 |
0.119 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.173 |
0.170 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.336 |
0.136 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.547 |
-0.102 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.619 |
0.182 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.626 |
0.471 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.543 |
0.225 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.217 |
-0.183 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.081 |
-0.139 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.270 |
-0.809 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.454 |
-0.437 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.479 |
-0.222 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.463 |
0.161 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.825 |
-0.125 |
47 molecules.