Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.634 |
0.203 |
C2H6O2S |
Dimethyl sulfone |
rCS |
1.777 |
1.575 |
-0.202 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.424 |
1.307 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.174 |
0.728 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.428 |
0.353 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
2.188 |
0.885 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.097 |
-0.433 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.414 |
0.315 |
C4H10O |
Propane, 2-methoxy- |
rCC |
1.519 |
3.782 |
2.263 |
C4H10O |
Propane, 2-methoxy- |
rCO |
1.422 |
3.071 |
1.649 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.090 |
2.540 |
1.450 |
C4H10O |
Propane, 2-methoxy- |
rCC |
1.528 |
2.787 |
1.259 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.095 |
1.769 |
0.674 |
C4H10O |
Propane, 2-methoxy- |
rCH |
1.095 |
1.417 |
0.322 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
2.124 |
0.302 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.224 |
3.139 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.429 |
2.342 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.264 |
0.788 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.782 |
0.684 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.768 |
0.670 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.095 |
-0.420 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.510 |
0.210 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.678 |
0.471 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.870 |
1.900 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.676 |
0.115 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.712 |
0.119 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.247 |
-0.203 |
Ne2 |
Neon diatomic |
rNeNe |
3.100 |
2.605 |
-0.495 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.939 |
-0.113 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.222 |
0.464 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.523 |
0.203 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.269 |
0.229 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.080 |
-0.160 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.077 |
0.734 |
CrH |
Chromium hydride |
rHCr |
1.655 |
1.805 |
0.150 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
4.689 |
2.229 |
CaH |
Calcium monohydride |
rCaH |
2.003 |
2.144 |
0.142 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.386 |
-0.263 |
CaCl |
calcium monochloride |
rClCa |
2.437 |
2.561 |
0.124 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.519 |
0.202 |
HBO |
Boron hydride oxide |
rBO |
1.200 |
2.381 |
1.181 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.227 |
-0.173 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
2.074 |
-0.146 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.069 |
0.164 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.575 |
-1.315 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.494 |
-0.208 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.408 |
0.106 |
51 molecules.