Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
2.065 |
-0.918 |
C4H4N2O2 |
Uracil |
rNH |
0.836 |
1.006 |
0.170 |
C4H4N2O2 |
Uracil |
rCH |
0.931 |
1.076 |
0.145 |
C4H4N2O2 |
Uracil |
rNH |
0.877 |
1.011 |
0.134 |
C4H4N2O2 |
Uracil |
rCH |
0.957 |
1.079 |
0.122 |
C6H12O |
hexanal |
rCC |
1.420 |
1.522 |
0.102 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.465 |
0.417 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCH |
1.117 |
2.419 |
1.302 |
C4H10O |
Ethanol, 1,1-dimethyl- |
rCO |
1.446 |
2.160 |
0.714 |
C4H8S |
Thiophene, tetrahydro- |
rCC |
1.532 |
3.276 |
1.744 |
C4H8S |
Thiophene, tetrahydro- |
rCH |
1.117 |
1.825 |
0.708 |
C4H8S |
Thiophene, tetrahydro- |
rCS |
1.835 |
2.154 |
0.319 |
C2F4 |
Tetrafluoroethylene |
rCF |
1.319 |
1.425 |
0.106 |
C2Cl4 |
Tetrachloroethylene |
rCCl |
1.718 |
1.579 |
-0.139 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.411 |
0.336 |
C2H4O3 |
trioxolane124 |
rCN |
1.303 |
1.410 |
0.107 |
CH3CF3 |
Ethane, 1,1,1-trifluoro- |
rCF |
1.340 |
1.664 |
0.324 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.090 |
-0.440 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.410 |
0.311 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.635 |
-0.169 |
CH3SCH2CH3 |
Ethane, (methylthio)- |
rCS |
1.804 |
1.636 |
-0.168 |
CaO |
Calcium monoxide |
rOCa |
1.822 |
1.934 |
0.111 |
KOH |
Potassium hydroxide |
rOK |
2.212 |
2.330 |
0.118 |
CF3 |
Trifluoromethyl radical |
rCF |
1.318 |
1.430 |
0.112 |
HOCO+ |
Hydrocarboxyl cation |
rCO |
1.209 |
1.348 |
0.140 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.208 |
3.123 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.408 |
2.321 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.251 |
0.775 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.825 |
0.738 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.772 |
0.674 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.755 |
0.657 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.508 |
0.438 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.086 |
-0.429 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.510 |
0.210 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.650 |
0.443 |
KCl |
Potassium Chloride |
rKCl |
2.667 |
2.825 |
0.158 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.825 |
1.855 |
KBr |
Potassium Bromide |
rKBr |
2.821 |
2.979 |
0.158 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.244 |
0.127 |
PF3 |
Phosphorus trifluoride |
rFP |
1.561 |
1.671 |
0.110 |
SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.713 |
0.159 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.711 |
1.921 |
0.210 |
AsF5 |
Arsenic pentafluoride |
rAsF |
1.656 |
1.835 |
0.179 |
KF |
Potassium Fluoride |
rKF |
2.171 |
2.288 |
0.116 |
ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.717 |
0.120 |
LiK |
Lithium Potassium |
rLiK |
3.270 |
3.417 |
0.147 |
NO3 |
Nitrogen trioxide |
rNO |
1.238 |
1.379 |
0.141 |
VO |
Vanadium monoxide |
rVO |
1.589 |
1.441 |
-0.148 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
2.041 |
-0.409 |
CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.133 |
0.157 |
Na2Cl2 |
Disodium dichloride |
rNaCl |
2.584 |
3.258 |
0.674 |
ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.573 |
-0.131 |
CP |
Carbon monophosphide |
rCP |
1.562 |
1.775 |
0.213 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.990 |
0.101 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.867 |
-0.184 |
Ar2 |
Argon diatomic |
rArAr |
3.758 |
3.964 |
0.206 |
Ar2+ |
Argon diatomic cation |
rArAr |
2.320 |
2.452 |
0.132 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.420 |
0.289 |
B2Cl4 |
Diboron tetrachloride |
rBB |
1.702 |
1.551 |
-0.151 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.278 |
0.238 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
2.081 |
-0.159 |
HSSSH |
trisulfane |
rHS |
1.344 |
2.052 |
0.709 |
B2F4 |
Diboron tetrafluoride |
rBB |
1.720 |
1.503 |
-0.217 |
B2F4 |
Diboron tetrafluoride |
rBF |
1.317 |
1.440 |
0.123 |
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 |
1.439 |
-0.151 |
SiF3 |
Silicon trifluoride radical |
rFSi |
1.565 |
1.709 |
0.144 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
2.590 |
0.435 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
2.062 |
-0.198 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
2.209 |
-0.191 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.189 |
0.110 |
K2 |
Potassium diatomic |
rKK |
3.905 |
4.149 |
0.244 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
2.683 |
-1.208 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.501 |
-0.200 |
75 molecules.