Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3COCl |
Acetyl Chloride |
rCCl |
1.798 |
1.917 |
0.119 |
CHF2Cl |
difluorochloromethane |
rCCl |
1.747 |
1.859 |
0.112 |
CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.887 |
0.106 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.511 |
0.103 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.439 |
0.364 |
C2H2N2O |
Furazan |
rNO |
1.373 |
1.492 |
0.119 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.288 |
0.985 |
CBrClF2 |
Methane, bromochlorodifluoro- |
rCCl |
1.736 |
1.837 |
0.102 |
CH2FI |
fluoroiodomethane |
rCI |
2.140 |
2.246 |
0.106 |
CF3OF |
Trifluoromethylhypofluorite |
rOF |
1.421 |
1.521 |
0.100 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.104 |
-0.426 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.471 |
0.372 |
CH2FCl |
fluorochloromethane |
rCCl |
1.762 |
1.863 |
0.101 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.816 |
0.142 |
CH3OCl |
methyl hypochlorite |
rCO |
1.389 |
1.493 |
0.104 |
CH3NO3 |
Methyl nitrate |
rNO |
1.402 |
1.558 |
0.156 |
CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.550 |
0.152 |
C2H5NO3 |
Nitric acid, ethyl ester |
rNO |
1.407 |
1.555 |
0.148 |
CH2ClCCCl |
1,3-dichloropropyne |
rCCl |
1.779 |
1.887 |
0.108 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.066 |
0.244 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
1.920 |
-0.126 |
CCl2 |
dichloromethylene |
rCCl |
1.711 |
1.825 |
0.114 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.882 |
0.168 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.076 |
0.101 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.238 |
3.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.470 |
2.383 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.292 |
0.816 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.849 |
0.762 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.795 |
0.697 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.778 |
0.680 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.549 |
0.479 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.097 |
-0.418 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.547 |
0.247 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.689 |
0.482 |
OH- |
hydroxide anion |
rOH |
0.964 |
1.084 |
0.120 |
NHCl2 |
dichloroamine |
rNCl |
1.760 |
1.878 |
0.118 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.779 |
0.138 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.722 |
0.124 |
HNO3 |
Nitric acid |
rNO |
1.406 |
1.541 |
0.135 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.218 |
0.142 |
CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.325 |
0.273 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.431 |
0.109 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.330 |
0.122 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.234 |
0.117 |
O2- |
oxygen diatomic anion |
rOO |
1.350 |
1.457 |
0.107 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.574 |
0.132 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.489 |
0.125 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.826 |
0.105 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.665 |
0.158 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.797 |
0.108 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.746 |
0.149 |
HOCl |
hypochlorous acid |
rClO |
1.697 |
1.805 |
0.108 |
Cl2O |
Dichlorine monoxide |
rClO |
1.696 |
1.815 |
0.119 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.274 |
0.194 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.712 |
0.118 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.197 |
0.140 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.897 |
0.143 |
O3 |
Ozone |
rOO |
1.278 |
1.401 |
0.123 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.591 |
0.121 |
NO- |
nitric oxide anion |
rNO |
1.258 |
1.371 |
0.113 |
NHF2 |
difluoramine |
rNF |
1.400 |
1.503 |
0.103 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.380 |
0.110 |
NaK |
Sodium Potassium |
rNaK |
3.589 |
3.479 |
-0.110 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.291 |
-0.159 |
NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.734 |
0.123 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.905 |
0.200 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.872 |
-0.180 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.707 |
0.387 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.868 |
0.110 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
2.019 |
0.179 |
CuF |
Copper monofluoride |
rCuF |
1.745 |
1.600 |
-0.145 |
CuH |
Copper monohydride |
rCuH |
1.463 |
1.796 |
0.333 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.155 |
0.125 |
N2F2 |
(Z)-Difluorodiazene |
rNF |
1.384 |
1.494 |
0.110 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.302 |
0.262 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.101 |
-0.139 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.118 |
0.774 |
F3NO |
Nitrogen trifluoride oxide |
rNF |
1.431 |
1.532 |
0.101 |
NBr |
nitrogen monobromide |
rNBr |
1.765 |
1.867 |
0.102 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.188 |
0.186 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.534 |
0.106 |
ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.699 |
0.103 |
FOO |
Dioxygen monofluoride radical |
rOO |
1.200 |
1.347 |
0.147 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.634 |
0.197 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.689 |
0.534 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.563 |
0.246 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.233 |
-0.167 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.249 |
-0.830 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.408 |
-0.482 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.748 |
0.145 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.495 |
-0.207 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.226 |
0.155 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.489 |
0.187 |
ZnCN |
Zinc monocyanide |
rCZn |
1.950 |
1.809 |
-0.141 |
95 molecules.