Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3CHNOH |
Acetaldoxime |
rOH |
0.956 |
3.051 |
2.095 |
CH3CHNOH |
Acetaldoxime |
rCH |
1.085 |
2.071 |
0.986 |
CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
2.257 |
0.849 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.422 |
0.347 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.171 |
0.868 |
CH3CHCHCH3 |
2-Butene, (Z)- |
rCC |
1.506 |
1.092 |
-0.414 |
CH3CHCHCH3 |
2-Butene, (Z)- |
rCC |
1.346 |
1.092 |
-0.254 |
CH3CHCHCH3 |
2-Butene, (E)- |
rCC |
1.508 |
3.045 |
1.537 |
CH3CHCHCH3 |
2-Butene, (E)- |
rCC |
1.347 |
1.086 |
-0.261 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.083 |
0.261 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.203 |
3.118 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.414 |
2.327 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.253 |
0.777 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.816 |
0.729 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.758 |
0.660 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.500 |
0.430 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.089 |
-0.426 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.501 |
0.201 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.662 |
0.455 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.560 |
2.290 |
0.730 |
C5H6 |
Bicyclo[2.1.0]pent-2-ene |
rCC |
1.530 |
1.337 |
-0.193 |
C5H6 |
Cyclopropylacetylene |
rCC |
1.527 |
3.107 |
1.580 |
C5H6 |
Cyclopropylacetylene |
rCH |
1.055 |
2.210 |
1.155 |
C5H6 |
Cyclopropylacetylene |
rCC |
1.211 |
2.222 |
1.011 |
C5H6 |
Cyclopropylacetylene |
rCC |
1.422 |
1.818 |
0.396 |
C5H6 |
Cyclopropylacetylene |
rCC |
1.503 |
1.818 |
0.315 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.712 |
0.118 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.628 |
-0.154 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.658 |
-0.206 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.373 |
0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.249 |
-0.201 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.605 |
-0.495 |
Cu2 |
Copper diatomic |
rCuCu |
2.220 |
2.068 |
-0.152 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.939 |
-0.112 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.237 |
0.479 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.520 |
0.200 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.587 |
-0.101 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.272 |
0.232 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.078 |
-0.162 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.068 |
0.724 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.806 |
0.151 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.442 |
1.982 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.150 |
0.147 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.393 |
-0.256 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.569 |
0.132 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.048 |
-0.107 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.508 |
0.191 |
HBO |
Boron hydride oxide |
rBO |
1.200 |
2.376 |
1.176 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.231 |
-0.169 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.084 |
-0.136 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.079 |
0.174 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.807 |
0.917 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.281 |
-0.420 |
ClS2 |
Sulfur chloride |
rSS |
1.906 |
3.478 |
1.572 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.410 |
0.109 |
56 molecules.