Species |
Name |
Bond type |
Bond Length (Å) |
Experimental |
Calculated |
Difference |
CF3Br |
Bromotrifluoromethane |
rCBr |
1.923 |
2.043 |
0.120 |
CH2O2 |
Dioxirane |
rOO |
1.516 |
1.346 |
-0.170 |
C3H3NO |
Isoxazole |
rCH |
1.075 |
1.462 |
0.387 |
SiC |
silicon monocarbide |
rCSi |
1.722 |
1.583 |
-0.138 |
OCS |
Carbonyl sulfide |
rCS |
1.560 |
1.459 |
-0.101 |
CI4 |
tetraiodomethane |
rCI |
2.157 |
2.038 |
-0.119 |
C4H10O |
Methyl propyl ether |
rCC |
1.530 |
1.117 |
-0.413 |
C4H10O |
Methyl propyl ether |
rCH |
1.099 |
1.416 |
0.317 |
LiOH |
lithium hydroxide |
rLiO |
1.582 |
1.763 |
0.182 |
SF6 |
Sulfur Hexafluoride |
rSF |
1.561 |
1.674 |
0.113 |
ClNO |
Nitrosyl chloride |
rNCl |
1.975 |
1.731 |
-0.244 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.085 |
4.226 |
3.141 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
3.391 |
2.304 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.476 |
2.259 |
0.783 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.087 |
1.827 |
0.740 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.818 |
0.720 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.098 |
1.814 |
0.716 |
C4H6 |
1-Methylcyclopropene |
rCH |
1.070 |
1.492 |
0.422 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.515 |
1.106 |
-0.409 |
C4H6 |
1-Methylcyclopropene |
rCC |
1.300 |
1.487 |
0.187 |
CH3SO2NH2 |
methanesulfonamide |
rCN |
1.207 |
1.601 |
0.394 |
HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.177 |
-0.154 |
LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.036 |
-0.134 |
I2 |
Iodine diatomic |
rII |
2.665 |
2.538 |
-0.127 |
LiH |
Lithium Hydride |
rLiH |
1.595 |
1.407 |
-0.188 |
HF+ |
hydrogen fluoride cation |
rHF |
1.014 |
0.863 |
-0.151 |
H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.300 |
-0.175 |
O2 |
Oxygen diatomic |
rOO |
1.208 |
1.085 |
-0.123 |
O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.009 |
-0.107 |
FNO |
Nitrosyl fluoride |
rNF |
1.512 |
1.367 |
-0.145 |
BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.823 |
0.134 |
PBr3 |
Phosphorus tribromide |
rPBr |
2.220 |
2.101 |
-0.120 |
NH2OH |
hydroxylamine |
rNO |
1.453 |
1.342 |
-0.111 |
O3 |
Ozone |
rOO |
1.278 |
1.160 |
-0.118 |
BN |
boron nitride |
rBN |
1.325 |
1.119 |
-0.206 |
OClO |
Chlorine dioxide |
rClO |
1.470 |
1.656 |
0.186 |
BBr3 |
Boron tribromide |
rBBr |
1.893 |
1.779 |
-0.114 |
NS+ |
nitrogen sulfide cation |
rNS |
1.440 |
1.308 |
-0.132 |
Li2O |
dilithium oxide |
rLiO |
1.606 |
1.751 |
0.145 |
FO |
Oxygen monofluoride |
rFO |
1.354 |
1.251 |
-0.103 |
SiP |
Silicon monophosphide |
rSiP |
2.078 |
1.717 |
-0.361 |
MgOH |
magnesium hydroxide |
rMgO |
1.767 |
2.343 |
0.576 |
P2 |
Phosphorus diatomic |
rPP |
1.893 |
1.694 |
-0.200 |
BS |
boron sulfide |
rBS |
1.609 |
1.494 |
-0.115 |
AlS |
Aluminum sulfide |
rAlS |
2.029 |
1.801 |
-0.228 |
PS |
phosphorus sulfide |
rPS |
1.900 |
1.738 |
-0.162 |
ClOOCl |
Dichlorine dioxide |
rOO |
1.426 |
1.191 |
-0.235 |
LiS |
Lithium monosulfide |
rLiS |
2.150 |
2.339 |
0.189 |
SiS |
silicon monosulfide |
rSiS |
1.929 |
1.794 |
-0.135 |
Si2 |
Silicon diatomic |
rSiSi |
2.246 |
1.800 |
-0.446 |
BH3CO |
Borane carbonyl |
rBC |
1.534 |
1.425 |
-0.109 |
AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
1.836 |
-0.294 |
BeF |
Beryllium monofluoride |
rBeF |
1.361 |
1.482 |
0.121 |
FSSF |
Difluorodisulfane |
rSS |
1.890 |
2.131 |
0.241 |
BF |
Boron monofluoride |
rBF |
1.267 |
1.152 |
-0.114 |
BH3NH3 |
borane ammonia |
rBN |
1.645 |
1.496 |
-0.149 |
SF5Cl |
sulfur chloropentafluoride |
rSCl |
2.030 |
2.306 |
0.275 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.240 |
1.862 |
-0.378 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
rAlCl |
2.040 |
2.386 |
0.346 |
HSSSH |
trisulfane |
rHS |
1.344 |
1.945 |
0.602 |
HSSSH |
trisulfane |
rSS |
2.053 |
1.930 |
-0.123 |
HSSSH |
trisulfane |
rSS |
2.054 |
1.945 |
-0.109 |
MgH+ |
magnesium monohydride cation |
rMgH |
1.652 |
2.223 |
0.571 |
Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.108 |
-0.352 |
B2 |
Boron diatomic |
rBB |
1.590 |
1.332 |
-0.258 |
AlH2 |
aluminum dihydride |
rAlH |
1.590 |
1.448 |
-0.142 |
HBS |
hydrogen boron sulfide |
rBS |
1.599 |
1.479 |
-0.121 |
H2O3 |
Hydrogen trioxide |
rOO |
1.428 |
1.288 |
-0.140 |
BrO+ |
Bromine monoxide cation |
rOBr |
1.635 |
1.745 |
0.110 |
BrO |
Bromine monoxide |
rOBr |
1.718 |
1.821 |
0.103 |
PN |
Phosphorus mononitride |
rPN |
1.491 |
1.382 |
-0.109 |
CH2CS |
Thioketene |
rCS |
1.554 |
1.440 |
-0.114 |
B4H10 |
Tetraborane(10) |
rBB |
1.856 |
1.726 |
-0.130 |
B4H10 |
Tetraborane(10) |
rHB |
1.315 |
1.214 |
-0.101 |
BH3PH3 |
borane phosphine |
rBP |
1.937 |
1.486 |
-0.451 |
BH3PH3 |
borane phosphine |
rHP |
1.399 |
1.259 |
-0.140 |
B5H9 |
pentaborane9 |
rBB |
1.687 |
1.570 |
-0.117 |
BBr |
Boron monobromide |
rBBr |
1.888 |
1.782 |
-0.106 |
AlP |
Aluminum monophosphide |
rAlP |
2.400 |
1.788 |
-0.612 |
AlP |
Aluminum monophosphide |
rAlP |
2.220 |
1.661 |
-0.559 |
AlP |
Aluminum monophosphide |
rAlP |
2.260 |
1.788 |
-0.472 |
OPCl |
Phosphorus oxychloride |
rPCl |
2.059 |
1.917 |
-0.142 |
S2 |
Sulfur diatomic |
rSS |
1.889 |
1.774 |
-0.115 |
AlN |
Aluminum nitride |
rNAl |
1.786 |
1.593 |
-0.193 |
Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.794 |
0.903 |
ClOF3 |
Chlorine trifluoride oxide |
rOCl |
1.405 |
1.658 |
0.253 |
Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.296 |
-0.405 |
HCS+ |
Thioformyl cation |
rCS |
1.478 |
1.332 |
-0.146 |
Si2H2 |
disilyne |
rSiSi |
2.215 |
2.326 |
0.111 |
AlC |
Aluminum carbide |
rCAl |
1.955 |
1.682 |
-0.273 |
CH2PH |
Phosphaethene |
rCP |
1.673 |
1.555 |
-0.118 |
AlNC |
Aluminum isocyanide |
rAlN |
1.855 |
1.670 |
-0.185 |
92 molecules.