Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.229 |
0.926 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.427 |
0.328 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.227 |
3.142 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.438 |
2.351 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.273 |
0.797 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.833 |
0.746 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.763 |
0.665 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.520 |
0.450 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.096 |
-0.419 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.520 |
0.220 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.725 |
0.518 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
2.307 |
0.747 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.530 |
1.355 |
-0.175 |
HClO4 |
perchloric acid |
rOCl |
1.641 |
1.761 |
0.120 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.733 |
0.135 |
SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.181 |
0.105 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.183 |
0.103 |
ClSSCl |
Disulfur dichloride |
rSCl |
2.057 |
2.165 |
0.108 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.909 |
0.127 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.988 |
0.124 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.279 |
-0.171 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.822 |
-0.278 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.941 |
0.176 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.947 |
0.242 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.275 |
-0.151 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.904 |
1.146 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.638 |
0.318 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.985 |
0.145 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
1.159 |
-0.184 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.144 |
0.114 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.318 |
0.278 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.109 |
-0.131 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.115 |
0.771 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.288 |
0.133 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.246 |
-0.154 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.104 |
-0.116 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.720 |
0.117 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.524 |
-0.177 |
ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.184 |
0.113 |
42 molecules.