Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.434 |
0.359 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.228 |
0.925 |
CH3CH(CH3)ONO |
Isopropyl nitrite |
rON |
1.414 |
1.515 |
0.101 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.111 |
-0.419 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.424 |
0.325 |
CH3OCl |
methyl hypochlorite |
rOCl |
1.674 |
1.790 |
0.116 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
2.634 |
0.104 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.822 |
0.108 |
SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.651 |
0.121 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.265 |
3.180 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.460 |
2.373 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.291 |
0.815 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.854 |
0.767 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.802 |
0.704 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.528 |
0.458 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.110 |
-0.405 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.527 |
0.227 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.767 |
0.560 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.806 |
0.165 |
HClO4 |
perchloric acid |
rOCl |
1.404 |
1.513 |
0.109 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.771 |
0.173 |
ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.501 |
0.101 |
H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.688 |
0.114 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.214 |
0.138 |
F2SO |
Thionyl Fluoride |
rFS |
1.585 |
1.695 |
0.109 |
SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.647 |
0.102 |
BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.830 |
0.109 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.726 |
0.129 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.182 |
0.102 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.189 |
0.132 |
NCl3 |
nitrogen trichloride |
rNCl |
1.754 |
1.856 |
0.102 |
Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.089 |
0.100 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.580 |
0.111 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.895 |
0.113 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.984 |
0.120 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.294 |
-0.156 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.789 |
-0.311 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.919 |
0.154 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
2.003 |
0.298 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.256 |
-0.170 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.308 |
0.550 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.708 |
0.388 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
2.011 |
0.171 |
SOF4 |
Sulfur tetrafluoride oxide |
rFS |
1.539 |
1.654 |
0.115 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.162 |
0.131 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.344 |
0.304 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.129 |
-0.111 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.138 |
0.794 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.768 |
0.125 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.614 |
0.459 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.263 |
-0.137 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
2.168 |
0.109 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.766 |
0.163 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.713 |
1.820 |
0.107 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.540 |
-0.161 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.214 |
0.143 |
57 molecules.