Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3SH |
Methanethiol |
rCS |
1.818 |
1.622 |
-0.196 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.430 |
0.355 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.158 |
0.854 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.340 |
3.313 |
1.973 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.460 |
1.077 |
-0.383 |
C5H6 |
1,3-Cyclopentadiene |
rCC |
1.540 |
1.330 |
-0.210 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.089 |
-0.441 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.390 |
0.291 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.192 |
3.107 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.419 |
2.332 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.250 |
0.774 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.810 |
0.723 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.767 |
0.669 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.754 |
0.656 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.499 |
0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.087 |
-0.428 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.498 |
0.198 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.650 |
0.443 |
HCP+ |
Phosphaethyne cation |
rCP |
1.601 |
1.077 |
-0.525 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.216 |
-0.106 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.378 |
-0.134 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.337 |
-0.130 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.709 |
0.116 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.428 |
0.158 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.282 |
-0.168 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.996 |
-0.104 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.999 |
0.110 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.927 |
-0.125 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.515 |
0.195 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.564 |
-0.124 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.289 |
0.249 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.085 |
-0.155 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.061 |
0.718 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.801 |
0.146 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.654 |
0.194 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.112 |
0.109 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
2.896 |
1.247 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
1.987 |
-0.168 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.509 |
0.191 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.269 |
-0.131 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.108 |
-0.112 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.189 |
0.110 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.163 |
0.258 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.524 |
-1.366 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.539 |
-0.162 |
45 molecules.