Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH2N2 |
diazirine |
rNN |
1.228 |
1.349 |
0.121 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.435 |
0.360 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.480 |
0.107 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.279 |
0.976 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.518 |
0.104 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.468 |
0.369 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.496 |
0.107 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.503 |
0.101 |
CH3NO |
nitrosomethane |
rNO |
1.211 |
1.318 |
0.107 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.023 |
0.200 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.128 |
0.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.216 |
3.131 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.468 |
2.381 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.286 |
0.810 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.773 |
0.675 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.550 |
0.480 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.086 |
-0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.554 |
0.254 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.650 |
0.443 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.876 |
0.209 |
KH |
Potassium hydride |
rKH |
2.243 |
2.367 |
0.125 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
1.941 |
-0.111 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.592 |
0.270 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.392 |
0.184 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.469 |
0.119 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.685 |
0.178 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.717 |
0.123 |
O3 |
Ozone |
rOO |
1.278 |
1.389 |
0.111 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
2.085 |
0.221 |
N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
1.244 |
0.102 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.505 |
0.235 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.697 |
0.108 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.526 |
0.171 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.226 |
-0.224 |
LiO |
lithium oxide |
rLiO |
1.688 |
1.561 |
-0.127 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.841 |
-0.259 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.542 |
0.116 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.015 |
0.126 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.868 |
-0.184 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.520 |
0.200 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.944 |
0.186 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
2.000 |
0.160 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.621 |
-0.124 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.257 |
0.217 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.074 |
-0.166 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.057 |
0.713 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.759 |
0.104 |
HNO |
Nitrosyl hydride |
rNO |
1.209 |
1.329 |
0.120 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.794 |
0.121 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.223 |
1.763 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.188 |
0.186 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.403 |
-0.246 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.410 |
0.210 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.632 |
0.195 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.812 |
0.657 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.580 |
0.262 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.185 |
-0.215 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.046 |
-0.174 |
S2N2 |
Disulfur dinitride |
rNS |
1.642 |
1.743 |
0.101 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.197 |
0.118 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.204 |
0.299 |
AsN |
Arsenic mononitride |
rNAs |
1.618 |
1.745 |
0.127 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.452 |
-0.249 |
C5H6 |
Propellane |
rCC |
1.596 |
1.728 |
0.132 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.461 |
0.160 |
68 molecules.