Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.415 |
0.316 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.106 |
0.284 |
LiOH |
lithium hydroxide |
rOH |
0.969 |
2.558 |
1.589 |
HCO |
Formyl radical |
rCO |
1.198 |
2.045 |
0.847 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.227 |
3.142 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.431 |
2.344 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.265 |
0.789 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.828 |
0.741 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.783 |
0.685 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.769 |
0.671 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.509 |
0.439 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.682 |
0.475 |
KH |
Potassium hydride |
rKH |
2.243 |
2.348 |
0.105 |
NF3 |
Nitrogen trifluoride |
rNF |
1.365 |
1.465 |
0.101 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.676 |
0.115 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.712 |
0.119 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.748 |
-0.116 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.371 |
0.101 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.255 |
-0.195 |
MgOH |
magnesium hydroxide |
rOH |
0.940 |
2.621 |
1.681 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.601 |
-0.499 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.257 |
0.673 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.941 |
-0.110 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.216 |
0.458 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.525 |
0.205 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.270 |
0.230 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.079 |
0.736 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.810 |
0.155 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.952 |
2.492 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.152 |
0.149 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.511 |
-0.138 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.520 |
0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.236 |
-0.164 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.096 |
-0.124 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.097 |
0.192 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.590 |
-1.300 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.496 |
-0.205 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.414 |
0.112 |
43 molecules.