Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.414 |
0.339 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.193 |
0.889 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.042 |
0.220 |
CuO |
Copper Monoxide |
rCuO |
1.724 |
1.610 |
-0.114 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.215 |
3.130 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.416 |
2.329 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.819 |
0.732 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.757 |
0.659 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.507 |
0.437 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.088 |
-0.427 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.507 |
0.207 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.681 |
0.475 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.711 |
0.117 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.393 |
0.123 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.506 |
0.152 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.219 |
-0.231 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.593 |
-0.507 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.029 |
-0.191 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.943 |
-0.109 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.178 |
0.420 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.518 |
0.198 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.265 |
0.225 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.725 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.778 |
0.123 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.782 |
0.109 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
3.929 |
1.469 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.112 |
0.109 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.383 |
-0.266 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.566 |
0.129 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.850 |
0.695 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.515 |
0.198 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.201 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.053 |
-0.167 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.066 |
0.161 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.567 |
-1.324 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.479 |
-0.222 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.410 |
0.108 |
42 molecules.