Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.973 |
-1.010 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.426 |
0.351 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.206 |
0.903 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.340 |
3.353 |
2.013 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.460 |
1.087 |
-0.373 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.365 |
-0.175 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.096 |
-0.434 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.429 |
0.330 |
CH3ONO |
Methyl nitrite |
rNO |
1.182 |
1.286 |
0.104 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.247 |
3.162 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.445 |
2.358 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.274 |
0.798 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.837 |
0.750 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.785 |
0.687 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.769 |
0.671 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.523 |
0.453 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.094 |
-0.421 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.528 |
0.228 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.707 |
0.500 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.744 |
0.146 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.509 |
0.155 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.281 |
0.241 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.087 |
-0.153 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.085 |
0.741 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.955 |
0.495 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.766 |
0.123 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.710 |
0.555 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.185 |
0.106 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.294 |
0.404 |
ClOF3 |
Chlorine trifluoride oxide |
rFCl |
1.603 |
1.723 |
0.120 |
32 molecules.