Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.429 |
0.354 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.223 |
0.919 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.103 |
-0.427 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.422 |
0.323 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.982 |
0.160 |
CFCl |
chlorofluoromethylene |
rCCl |
1.714 |
1.821 |
0.107 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.239 |
3.154 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.445 |
2.358 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.278 |
0.802 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.836 |
0.749 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.789 |
0.691 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.523 |
0.453 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.101 |
-0.414 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.519 |
0.219 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.716 |
0.509 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.704 |
0.106 |
He2+ |
helium diatomic cation |
rHeHe |
1.081 |
1.185 |
0.104 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.894 |
0.112 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.976 |
0.112 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.371 |
0.101 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.258 |
-0.192 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.434 |
-0.666 |
Ne2+ |
Neon diatomic cation |
rNeNe |
1.765 |
1.895 |
0.130 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.010 |
-0.210 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.950 |
0.245 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.269 |
-0.157 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.223 |
0.465 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.623 |
0.303 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.980 |
0.140 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.144 |
0.114 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.310 |
0.270 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.102 |
-0.138 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.108 |
0.765 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.103 |
0.101 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.455 |
0.137 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.242 |
-0.158 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.100 |
-0.120 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.769 |
-0.122 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.519 |
-0.182 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.405 |
0.104 |
41 molecules.