Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.430 |
0.355 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.231 |
0.928 |
CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
rCCl |
1.803 |
1.904 |
0.101 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.522 |
0.108 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.101 |
-0.429 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.429 |
0.330 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.795 |
0.121 |
ZnS |
Zinc sulfide |
rSZn |
2.046 |
2.182 |
0.136 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.824 |
0.110 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.105 |
0.130 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.632 |
0.102 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.238 |
3.153 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.447 |
2.360 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.278 |
0.802 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.838 |
0.751 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.788 |
0.690 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.524 |
0.454 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.099 |
-0.416 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.523 |
0.223 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.736 |
0.529 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.805 |
0.164 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.781 |
0.183 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.228 |
0.152 |
Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.095 |
0.107 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.687 |
0.102 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.833 |
0.112 |
FNO3 |
Fluorine nitrate |
rNO |
1.507 |
1.611 |
0.104 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.813 |
0.124 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.730 |
0.133 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.805 |
0.108 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.190 |
0.109 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.216 |
0.159 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.855 |
0.102 |
PCl5 |
Phosphorus pentachloride |
rPCl |
2.124 |
2.228 |
0.104 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.909 |
0.127 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
2.000 |
0.136 |
SCl2 |
Sulfur dichloride |
rSCl |
2.013 |
2.115 |
0.102 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.372 |
0.102 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.669 |
-0.431 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.948 |
0.183 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
2.034 |
0.329 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.246 |
-0.180 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.726 |
0.406 |
BrNO |
Nitrosyl bromide |
rNBr |
2.140 |
2.242 |
0.102 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
2.028 |
0.188 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.641 |
0.102 |
KrF2 |
Krypton difluoride |
rFKr |
1.875 |
1.980 |
0.105 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.174 |
0.143 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.314 |
0.274 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.104 |
-0.136 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.145 |
0.801 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.767 |
0.124 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.687 |
0.532 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.248 |
-0.152 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.103 |
-0.117 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.169 |
0.111 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.776 |
0.173 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.840 |
0.127 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.803 |
0.102 |
SFCl |
Sulfur chloride fluoride |
rSCl |
1.994 |
2.098 |
0.104 |
62 molecules.