Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CH3I |
methyl iodide |
rCI |
2.136 |
2.028 |
-0.108 |
C2H5I |
Ethyl iodide |
rCI |
2.151 |
2.037 |
-0.114 |
CH2I2 |
Diiodomethane |
rCI |
2.135 |
1.994 |
-0.141 |
C(CH3)3NH2 |
2-Propanamine, 2-methyl- |
rNH |
1.048 |
1.497 |
0.449 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.445 |
0.370 |
CSe2 |
Carbon diselenide |
rCSe |
1.692 |
1.541 |
-0.151 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
1.930 |
-0.227 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.098 |
-0.432 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.402 |
0.303 |
CBr4 |
Carbon tetrabromide |
rCBr |
1.942 |
1.841 |
-0.101 |
CH2ClI |
chloroiodomethane |
rCI |
2.137 |
2.018 |
-0.119 |
GaAs |
Gallium arsenide |
rGaAs |
2.530 |
1.764 |
-0.766 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.764 |
-0.211 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.212 |
3.127 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.397 |
2.310 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.256 |
0.780 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.794 |
0.707 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.779 |
0.681 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.775 |
0.677 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.098 |
-0.417 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.484 |
0.414 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.485 |
0.185 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.755 |
0.548 |
CCl |
carbon monochloride |
rCCl |
1.649 |
1.514 |
-0.135 |
SCSe |
Carbon sulfide selenide |
rCSe |
1.695 |
1.585 |
-0.110 |
SCSe |
Carbon sulfide selenide |
rCS |
1.553 |
1.452 |
-0.101 |
HCP |
Phosphaethyne |
rCP |
1.542 |
1.409 |
-0.133 |
TeO2 |
Tellurium Dioxide |
rOTe |
1.830 |
1.702 |
-0.128 |
LiCl- |
lithium chloride anion |
rLiCl |
2.180 |
1.894 |
-0.286 |
LiCl |
lithium chloride |
rLiCl |
2.021 |
1.884 |
-0.137 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
1.806 |
-0.365 |
NaH |
sodium hydride |
rNaH |
1.887 |
1.451 |
-0.436 |
H2SO4 |
Sulfuric acid |
rOH |
0.970 |
2.982 |
2.012 |
NaF |
sodium fluoride |
rNaF |
1.926 |
1.325 |
-0.601 |
KH |
Potassium hydride |
rKH |
2.243 |
2.113 |
-0.130 |
Br2 |
Bromine diatomic |
rBrBr |
2.281 |
2.443 |
0.162 |
Cl2+ |
chlorine diatomic cation |
rClCl |
1.892 |
1.994 |
0.103 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.367 |
-0.145 |
SiBr4 |
Silicon tetrabromide |
rSiBr |
2.183 |
1.796 |
-0.387 |
ICl |
Iodine monochloride |
rClI |
2.321 |
2.192 |
-0.128 |
CaBr |
Calcium monobromide |
rCaBr |
2.594 |
2.785 |
0.192 |
HBr+ |
hydrogen bromide cation |
rHBr |
1.448 |
1.553 |
0.105 |
BN |
boron nitride |
rBN |
1.325 |
1.220 |
-0.105 |
LiI |
Lithium Iodide |
rLiI |
2.392 |
2.191 |
-0.201 |
SiN |
Silicon nitride |
rSiN |
1.575 |
1.472 |
-0.103 |
GaP |
Gallium monophosphide |
rPGa |
2.450 |
1.822 |
-0.628 |
GeSe |
Germanium monoselenide |
rGeSe |
2.135 |
2.255 |
0.120 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.585 |
-0.492 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.715 |
-0.179 |
NaLi |
lithium sodium |
rLiNa |
2.889 |
2.780 |
-0.109 |
NaO |
sodium monoxide |
rONa |
2.052 |
1.937 |
-0.115 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
1.791 |
-0.138 |
BO |
boron monoxide |
rBO |
1.205 |
1.441 |
0.237 |
S3 |
Sulfur trimer |
rSS |
1.917 |
1.737 |
-0.180 |
GaCl3 |
Gallium trichloride |
rClGa |
2.180 |
1.894 |
-0.286 |
SiH3Br |
bromosilane |
rSiBr |
2.210 |
1.901 |
-0.309 |
HSiBr |
monobromosilylene |
rSiBr |
2.237 |
1.879 |
-0.358 |
BeH |
beryllium monohydride |
rBeH |
1.343 |
1.159 |
-0.184 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.007 |
0.117 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.502 |
-0.144 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.190 |
0.159 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.401 |
0.361 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
1.960 |
-0.280 |
HSSSH |
trisulfane |
rHS |
1.344 |
1.888 |
0.544 |
HSSSH |
trisulfane |
rSS |
2.053 |
1.830 |
-0.223 |
HSSSH |
trisulfane |
rSS |
2.054 |
1.888 |
-0.166 |
SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
1.946 |
-0.116 |
PH+ |
phosphorus monohydride cation |
rPH |
1.435 |
1.259 |
-0.177 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.205 |
-0.255 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.742 |
0.152 |
AlH2 |
aluminum dihydride |
rAlH |
1.590 |
1.804 |
0.214 |
SiBr |
Silicon monobromide |
rSiBr |
2.209 |
1.847 |
-0.362 |
SiBr+ |
Silicon monobromide cation |
rSiBr |
2.095 |
1.811 |
-0.284 |
FOO |
Dioxygen monofluoride radical |
rFO |
1.649 |
1.848 |
0.199 |
GaCl |
Gallium monochloride |
rClGa |
2.202 |
2.306 |
0.105 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
1.632 |
-0.305 |
BH3PH3 |
borane phosphine |
rHP |
1.399 |
1.250 |
-0.149 |
S4 |
Sulfur tetramer |
rSS |
2.155 |
1.867 |
-0.288 |
CaS |
Calcium sulfide |
rSCa |
2.318 |
2.082 |
-0.236 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
1.695 |
-0.565 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.695 |
-0.525 |
AlBr |
Aluminum monobromide |
rAlBr |
2.295 |
2.411 |
0.117 |
Na2 |
Sodium diatomic |
rNaNa |
3.079 |
2.782 |
-0.297 |
CH2PH |
Phosphaethene |
rCP |
1.673 |
1.570 |
-0.103 |
CaC |
Calcium monocarbide |
rCCa |
2.302 |
2.010 |
-0.292 |
NaS |
Sodium sulfide |
rNaS |
2.489 |
2.777 |
0.288 |
86 molecules.