Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.423 |
0.348 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.183 |
0.880 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.103 |
-0.427 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.251 |
3.166 |
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 |
1.845 |
0.758 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.792 |
0.694 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.774 |
0.676 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.519 |
0.449 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.101 |
-0.414 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.520 |
0.220 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.702 |
0.495 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.439 |
0.117 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.487 |
-0.102 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.501 |
0.147 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.236 |
-0.214 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.741 |
-0.359 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.093 |
0.335 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.499 |
0.179 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.975 |
0.135 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.302 |
0.262 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.102 |
-0.138 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.088 |
0.745 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.214 |
1.754 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.746 |
0.103 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.744 |
0.589 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.224 |
-0.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.073 |
-0.147 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.209 |
0.130 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.959 |
-0.932 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.714 |
0.111 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.494 |
-0.207 |
34 molecules.