Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.101 |
-0.882 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
0.990 |
0.154 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.067 |
0.136 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
0.994 |
0.117 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.070 |
0.113 |
C6H12O |
hexanal |
rCC |
1.420 |
1.526 |
0.106 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.463 |
0.415 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.403 |
1.286 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.164 |
0.718 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.287 |
1.755 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.825 |
0.708 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.149 |
0.314 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.427 |
0.108 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.427 |
0.352 |
CF3CN |
Acetonitrile, trifluoro- |
rCF |
1.328 |
1.430 |
0.102 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.663 |
0.323 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.085 |
-0.445 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.388 |
0.289 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.637 |
-0.167 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.430 |
0.112 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.337 |
0.128 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.170 |
3.085 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.402 |
2.315 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.241 |
0.765 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.806 |
0.719 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.762 |
0.664 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.748 |
0.650 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.082 |
-0.433 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.494 |
0.424 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.495 |
0.195 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.633 |
0.426 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.802 |
1.832 |
F2+ |
flourine diatomic cation |
rFF |
1.322 |
1.214 |
-0.108 |
HNO2 |
Nitrous acid |
rNO |
1.442 |
1.342 |
-0.100 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.664 |
0.103 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.924 |
0.213 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.832 |
0.176 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.388 |
-0.124 |
FNO2 |
Nitryl fluoride |
rNF |
1.467 |
1.337 |
-0.130 |
N2O4 |
Dinitrogen tetroxide |
rNN |
1.782 |
1.592 |
-0.190 |
N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.718 |
-0.146 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.431 |
0.161 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.342 |
0.104 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.154 |
-0.296 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.962 |
-0.115 |
ArH+ |
Argon hydride cation |
rArH |
1.292 |
1.441 |
0.149 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.253 |
0.669 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.566 |
-0.138 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
3.007 |
0.118 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.852 |
-0.200 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
4.704 |
0.946 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.465 |
0.145 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.138 |
-0.108 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.549 |
-0.153 |
SeO3 |
selenium trioxide |
rSeO |
1.688 |
1.538 |
-0.150 |
CaF |
Calcium monofluoride |
rFCa |
1.967 |
2.280 |
0.313 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.285 |
0.245 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.082 |
-0.158 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.053 |
0.709 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.497 |
-0.223 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.438 |
0.121 |
Li2+ |
lithium diatomic cation |
rLiLi |
3.112 |
2.966 |
-0.146 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.939 |
-0.521 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.430 |
-0.160 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.709 |
0.144 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.454 |
-0.195 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
1.956 |
-0.199 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.247 |
-0.153 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.108 |
-0.152 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.203 |
0.124 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.159 |
0.254 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.556 |
-0.145 |
77 molecules.