Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.418 |
0.343 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.176 |
0.873 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.095 |
-0.435 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.409 |
0.310 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
2.077 |
0.102 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.226 |
3.141 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.421 |
2.334 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.261 |
0.785 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.833 |
0.746 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.781 |
0.683 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.764 |
0.666 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.512 |
0.442 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.092 |
-0.423 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.515 |
0.215 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.675 |
0.468 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.714 |
0.116 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.498 |
0.144 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.233 |
-0.217 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.820 |
-0.280 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.952 |
-0.100 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.352 |
0.594 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.484 |
0.164 |
ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.957 |
0.117 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.256 |
0.216 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.070 |
-0.170 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.733 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.074 |
1.614 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.193 |
-0.207 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.048 |
-0.172 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.396 |
0.506 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.708 |
0.105 |
31 molecules.