Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.414 |
0.339 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.198 |
0.894 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.418 |
0.319 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.124 |
0.302 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.214 |
3.129 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.254 |
0.778 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.822 |
0.735 |
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 |
1.508 |
0.438 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.511 |
0.211 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.679 |
0.472 |
ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.712 |
0.114 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.272 |
0.100 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.726 |
0.133 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.395 |
0.125 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.510 |
0.156 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.193 |
-0.257 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.118 |
0.142 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.052 |
0.294 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.503 |
0.183 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.101 |
0.134 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.260 |
0.220 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.074 |
-0.166 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.724 |
Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.777 |
0.104 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.222 |
1.762 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.111 |
0.109 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.385 |
-0.264 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.572 |
0.135 |
FSN |
Thiazyl fluoride |
rFS |
1.643 |
1.753 |
0.110 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.520 |
0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.198 |
-0.202 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.050 |
-0.170 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.063 |
0.158 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.552 |
-1.338 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.468 |
-0.233 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.431 |
0.129 |
41 molecules.