return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bond Length differences between CCSD(T) (frozen core) and CCSD(T)=FULL (all electrons correlated)

So far we have calculation for only a few small molceules.
Species name
H2+ Hydrogen cation
H2 Hydrogen diatomic
H2- hydrogen diatomic anion
HeH+ Helium hydride cation
He2+ helium dimer cation
LiH+ lithium hydride cation
Li2- lithium dimer anion
LiH- lithium hydride anion
Li2 Lithium diatomic
LiH Lithium Hydride
BeH beryllium monohydride
BeH+ beryllium monohydride cation
LiBe Lithium Beryllium
BeH- berylium monohydride anion
Be2 Beryllium diatomic
Be2+ Beryllium diatomic cation
Be2- Beryllium dimer anion
LiB Lithium boride
BH- boron monohydride anion
BH Boron monohydride
BH+ boron monohydride cation
BeB Beryllium monoboride
B2 Boron diatomic
B2+ Boron diatomic cation
B2- Boron diatomic anion
CH Methylidyne
CH- methylidyne anion
CH+ Methylidyne cation
LiC Lithium Carbide
BeC beryllium carbide triplet
BC boron monocarbide
C2- carbon diatomic anion
C2+ carbon diatomic cation
C2 Carbon diatomic
NH+ imidogen cation
LiN+ Lithium Nitride cation
NH- Imidogen anion
LiN Lithium Nitride
BeN Beryllium mononitride
BeN+ Beryllium mononitride cation
BeN- Beryllium mononitride anion
BN- boron nitride anion
BN boron nitride
BN+ boron nitride cation
CN Cyano radical
CN- cyanide anion
CN+ Cyano cation
N2+ diatomic nitrogen cation
N2 Nitrogen diatomic
N2- nitrogen diatomic anion
OH Hydroxyl radical
LiO- lithium oxide anion
LiO lithium oxide
LiO+ lithium oxide cation
OH- hydroxide anion
OH+ hydoxyl cation
BeO beryllium oxide
BeO+ Beryllium monoxide cation
BO+ boron monoxide cation
BO boron monoxide
BO- boron monoxide anion
CO- carbon monoxide anion
CO Carbon monoxide
CO+ carbon monoxide cation
NO+ nitric oxide cation
NO- nitric oxide anion
NO Nitric oxide
O2 Oxygen diatomic
O2- oxygen diatomic anion
O2+ diatomic oxygen cation
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
LiF- lithium fluoride anion
HF Hydrogen fluoride
LiF lithium fluoride
DF Hydrofluoric acid-d
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
BF- Boron monofluoride anion
BF+ Boron monofluoride cation
BF Boron monofluoride
CF Fluoromethylidyne
CF+ carbon monofluoride cation
NF+ nitrogen monofluoirde cation
NF- nitrogen monofluorine anion
NF nitrogen fluoride
FO- flourine oxide anion
FO Oxygen monofluoride
FO+ fluorine monoxide cation
NeH neon hydrogen
NeH+ neon hydrogen cation
Ne2+ Neon dimer cation
Ne2 Neon dimer
Na2 Sodium diatomic
NaH+ sodium hydride cation
Na2- sodium dimer anion
NaLi lithium sodium
NaH sodium hydride
Na2+ sodium dimer cation
NaBe Sodium Beryllium
NaO sodium monoxide
NaF sodium fluoride
NaF- sodium fluoride anion
NaMg Sodium Magnesium
LiMg Lithium magnesium
Mg2 Magnesium diatomic
BeMg Beryllium Magnesium
MgO magnesium oxide
MgF+ magnesium fluoride cation
AlH- aluminum monohydride anion
NaAl Sodium aluminum
AlH aluminum monohydride
AlH+ aluminum monohydride cation
Al2+ aluminum dimer cation
BAl Boron Aluminum
Al2- aluminum dimer anion
Al2 Aluminum diatomic
AlC Aluminum carbide
AlN Aluminum nitride
AlO+ aluminum monoxide cation
AlF Aluminum monofluoride
SiH+ silicon monohydride cation
SiH- silicon monohydride anion
SiH Silylidyne
BSi Boron silicide
Si2+ silcon dimer cation
SiC silicon monocarbide
SiO Silicon monoxide
SiF- silicon monofluoride anion
SiF silicon monofluoride
SiF+ silicon monofluoride cation
BP Boron monophosphide
SiP Silicon monophosphide
SiP- Silicon monophosphide anion
P2+ phosphorus dimer cation
P2 Phosphorus diatomic
PO Phosphorus monoxide
LiS+ Lithium sulfide cation
DS Mercapto-d
HS- mercapto anion
HS Mercapto radical
NaS Sodium sulfide
LiS Lithium monosulfide
HS+ sulfur monohydride cation
SiS silicon monosulfide
NS Mononitrogen monosulfide
PS phosphorus sulfide
NS- nitrogen sulfide anion
S2 Sulfur diatomic
SO Sulfur monoxide
S2+ sulfur dimer cation
SF Monosulfur monofluoride
HCl Hydrogen chloride
LiCl+ lithium chloride cation
NaCl Sodium Chloride
HCl+ hydrogen chloride cation
NaCl+ sodium chloride cation
LiCl- lithium chloride anion
LiCl lithium chloride
BeCl beryllium monochloride
BeCl+ beryllium monochloride cation
AlCl+ aluminum monochloride cation
AlCl- aluminum monochloride anion
AlCl Aluminum monochloride
NCl+ nitrogen monochloride cation
NCl nitrogen monochloride
ClO Monochlorine monoxide
SCl sulfur monochloride
Cl2- chlorine diatomic anion
ClF Chlorine monofluoride
Cl2 Chlorine diatomic
ArH+ Argon hydride cation
Ar2+ Argon dimer cation
Ar2 Argon dimer
LiK Lithium Potassium
K2 Potassium dimer
KH+ Potassium hydrogen cation
NaK Sodium Potassium
KH Potassium hydride
NaK+ Sodium Potassium dimer cation
KO Potassium monoxide
KO+ Potassium monoxide cation
KF Potassium Fluoride
KCl Potassium Chloride
CaH+ Calcium monohydride cation
CaH Calcium monohydride
Ca2 Calcium dimer
CaS Calcium sulfide
ScH Scandium monohydride
ScH+ Scandium monohydride cation
ScO Scandium monoxide
ScF Scandium monofluoride
TiH Titanium monohydride
TiCl Titanium Monochloride
TiO Titanium monoxide
VO Vanadium monoxide
CrH Chromium hydride
CrH+ Chromium hydride cation
CuH Copper monohydride
ZnS Zinc sulfide
ZnF Zinc monofluoride
GaH Gallium monohydride
GaH+ Gallium monohydride cation
BGa Boron Gallium
AlGa Aluminum Gallium
Ga2 Gallium diatomic
GaN Gallium mononitride
GaP Gallium monophosphide
GaO Gallium monoxide
GaF+ Gallium monofluoride cation
GaCl Gallium monochloride
GaCl+ Gallium monochloride cation
GaF Gallium monofluoride
GeH germylidene
GeH+ Germaniun monohyrdide cation
GeC Germanium monocarbide
Ge2 Germanium dimer
GeO Germanium monoxide
GeS Germanium monosulfide
GeO+ Germanium monoxide cation
GeCl Germanium monochloride
GeF+ Germanium monofluoride cation
GeF Germanium monofluoride
AsH+ Arsenic monohydride cation
AsH Arsenic monohydride
GaAs Gallium arsenide
As2 Arsenic diatomic
AsP Arsenic monophosphide
AsN Arsenic mononitride
AsO Arsenic monoxide
AsS Arsenic monosulfide
AsF Arsenic monofluoride
AsCl Arsenic monochloride
HSe+ selenium monohydride cation
CSe Carbon monoselenide
PSe Phosphorus monoselenide
NSe Nitrogen monoselenide
AsSe Arsenic monoselenide
SeS Selenium monosulfide
SeF Selenium monofluoride
SeCl Selenium monochloride
KBr Potassium Bromide
HBr hydrogen bromide
BBr Boron monobromide
SiBr Silicon monobromide
CBr Carbon monobromide
NBr nitrogen monobromide
BrO Bromine monoxide
BrO- Bromine monoxide anion
KrH+ Protonated Krypton
IF Iodine monofluoride
ICl Iodine monochloride
IBr Iodine monobromide
I2 Iodine diatomic
H3+ hydrogen trimer cation
Li3 Lithium trimer
Li3+ Lithium trimer cation
BeH2+ Beryllium dihydride cation
BeH2+ Beryllium dihydride cation
BeH2 beryllium dihydride
BH2- boron dihydride anion
BH2+ Boron dihydride cation
CH2 Methylene
CH2 Methylene
CH2+ methylene cation
CH2- methylene anion
CH2+ methylene cation
C2H Ethynyl radical
C2H- Ethynyl anion
C2H+ Ethynyl cation
C3 carbon trimer
C3 carbon trimer
NH2+ Amino cation
LiCN lithium cyanide
HCN Hydrogen cyanide
LiCN lithium cyanide
HCN- Hydrogen cyanide anion
LiCN lithium cyanide
HCN+ hydrogen cyanide cation
NNH+ Dinitrogen monohydride cation
CN2 3H-Diazirin-3-ylidene
N3+ azide cation
N3 azide radical
N3- azide anion
N3+ azide cation
H2O Water
H2O- water anion
H2O+ water cation
HDO Water-d1
Li2O+ dilithium oxide cation
BeOH beryllium hydroxide
BeOH beryllium hydroxide
HBO Boron hydride oxide
HCO- formyl anion
COH+ Carbon Monoxide, protonated
HNO- Nitrosyl hydride anion
HNO Nitrosyl hydride
NOH+ nitric oxide O-protonated
HO2 Hydroperoxy radical
HO2+ Hydroperoxy cation
HO2- Hydroperoxy anion
CCO Dicarbon monoxide
BO2- Boron dioxide anion
BO2+ Boron dioxide cation
CO2+ Carbon dioxide cation
CO2- Carbon dioxide anion
CO2 Carbon dioxide
N2O Nitrous oxide
N2O- Nitrous oxide anion
NO2 Nitrogen dioxide
NO2+ Nitrogen dioxide cation
O3 Ozone
BeF2 Beryllium fluoride
CNF iso cyanogen fluoride
BF2 Boron difluoride radical
FCO+ Carbonyl fluoride cation
FCO Carbonyl fluoride
CF2 Difluoromethylene
FNO Nitrosyl fluoride
F3- trifluoride anion
Na2O disodium monoxide
Na2O disodium monoxide
NaCN Sodium Cyanide
NaCN Sodium Cyanide
NaCN Sodium Cyanide
MgH2 magnesium dihydride
MgF2 Magnesium fluoride
SiH2 silicon dihydride
SiF2 Silicon difluoride
SiF2+ Silicon difluoride cation
Li2S dilithium sulfide
H2S- Hydrogen sulfide anion
H2S+ Hydrogen sulfide cation
Li2S dilithium sulfide
H2S Hydrogen sulfide
HCS Thioformyl radical
HS2 Thiosulfeno radical
SiS2 Silicon disulfide
CS2 Carbon disulfide
NNS Nitrogen sulfide
CS2- Carbon disulfide anion
S3- Sulfur trimer anion
SO2 Sulfur dioxide
S3 Sulfur trimer
FNS Thionitrosyl fluoride
FSN Thiazyl fluoride
SO2- Sulfur dioxide anion
SF2- sulfur difluoride anion
SF2- sulfur difluoride anion
H2Cl+ dihydrogen monochloride cation
HCCl Chloromethylene
HOCl hypochlorous acid
Cl2H+ Chlorine, protonated
BeCl2 Beryllium chloride
ClCN chlorocyanogen
ClCO carbonyl monochloride
CCl2- dichloromethylene anion
CFCl chlorofluoromethylene
OClO- Chlorine dioxide anion
ClSO Sulfur chloride oxide
ClOF Chlorine hypofluorite
FClO chlorosyl fluoride
SCl2 Sulfur dichloride
Cl3- trichloride anion
H2Ar H2 Ar dimer
KOH Potassium hydroxide
KCN Potassium cyanide
KCN Potassium cyanide
CaH2 Calcium Hydride
CaH2 Calcium Hydride
CaCl2 Calcium Chloride
TiO2 Titanium dioxide
CuF2 Copper difluoride
ZnCl2 Zinc dichloride
GeH2 germylene
GeH2- germylene anion
GeO2 Germanium dioxide
GeS2 Germanium disulfide
GeCl2 Germanium dichloride
GeF2 Germanium difluoride
AsH2+ Arsenic dihydride cation
AsH2 Arsenic dihydride
AsO2 Aresenic dioxide
H2Se Hydrogen selenide
CSe2 Carbon diselenide
SeO2+ Selenium dioxide cation
H2Br+ protonated hydrogen bromide
CHBr bromomethylene
HOBr Hypobromous acid
HOBr+ Hypobromous acid cation
BrNO Nitrosyl bromide
CBr2 dibromomethylene
BrOBr Bromine oxide
KrF2 Krypton difluoride
INO Nitrosyl iodide
BH3 boron trihydride
BH3- boron trihydride anion
CH3 Methyl radical
CH3+ methyl cation
CH3- methyl anion
CCH2 vinylidene
C2H2 Acetylene
C2H2+ acetylene cation
NH3+ ammonia cation
Li3N trilithium nitride
NH3- Ammonia anion
NH3 Ammonia
Li3N trilithium nitride
HBNH Boranimine
H2CN+ hydrocyanonium cation
N2H2+ trans-diazine cation
N2H2 (Z)-Diazene
N2H2 (E)-diazine
HCCN cyanomethylene
HCCN cyanomethylene
HN3 hydrogen azide
C2N2 Cyanogen
H3O+ hydronium cation
H2CO Formaldehyde
H2CO+ formaldehyde cation
HOCH hydroxycarbene
H2CO- formaldehyde anion
HOCH hydroxycarbene
H2NO nitroxide
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide cation
H2O2 Hydrogen peroxide
HCNO fulminic acid
HCNO fulminic acid
NNOH+ Nitrous Oxide, O-protonated
HNNO+ Nitrous oxide, N-protonated
HOCO Hydrocarboxyl radical
HOCO Hydrocarboxyl radical
HCOO formate neutral radical
C3O Tricarbon monoxide
O3H+ protonated ozone
CO3-- carbonate
CO3 Carbon trioxide
ONNO NO dimer
NO3+ nitrogen trioxide cation
NO3- nitrate anion
CH2F fluoromethyl radical
NH2F monofluoroamine
HCCF+ fluoroacetylene cation
HFCO+ formyl fluoride cation
CHF2 difluoromethyl radical
FNO2 Nitryl fluoride
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
BF3 Borane, trifluoro-
FONO Nitrosyl hypofluorite
CF3- Trifluoromethyl anion
CF3+ Trifluoromethyl cation
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
FOOF Perfluoroperoxide
AlH3+ aluminum trihydride cation
AlH3- aluminum trihydride anion
AlH3 aluminum trihydride
AlH3+ aluminum trihydride cation
AlF3 Aluminum trifluoride
SiH3+ Silyl cation
SiH3- Silyl anion
SiH3 Silyl radical
SiF3+ Silicon trifluoride cation
SiF3 Silicon trifluoride radical
PH3+ Phosphine cation
PH3 Phosphine
P4 Phosphorus tetramer
H3S+ Sulfonium cation
H2CS+ thioformaldehyde cation
H2CS Thioformaldehyde
H2S2 Disulfane
H2S2+ hydrogen disulfide cation
HNCS Isothiocyanic acid
HNCS Isothiocyanic acid
HSCN thiocyanic acid
SO2H+ protonated sulfur dioxide
S2N2 Disulfur dinitride
SO3- Sulfur trioxide anion
SO3- Sulfur trioxide anion
F2SO Thionyl Fluoride
SF3 Sulfur trifluoride
NH2Cl chloramine
HCCCl Chloroacetylene
COHCl Formyl chloride
CHCl2 dichloromethyl radical
CHCl2 dichloromethyl radical
HOClO Chlorous acid
Cl2CS Thiophosgene
COFCl Carbonic chloride fluoride
BCl3 Borane, trichloro-
ClONO chlorine nitrite
CCl3- Trichloromethyl anion
CCl3+ Trichloromethyl cation
ClOOCl Dichlorine dioxide
ClO2F Chloryl fluoride
NCl3 nitrogen trichloride
ClF3 Chlorine trifluoride
ClF3 Chlorine trifluoride
ScH3 Scandium trihydride
ScH3 Scandium trihydride
ScF3 Scandium trifluoride
GaH3 Gallium trihydride
GaF3 Gallium trifluoride
GaCl3 Gallium trichloride
GeH3 Germyl radical
GeH3+ germyl cation
AsH3+ Arsine cation
As4 Arsenic tetramer
AsF3 Arsenic trifluoride
AsCl3 Arsenous trichloride
H3Se+ Hydrogen Selenide, protonated
SeO3 selenium trioxide
CH2Br bromomethyl radical
CH2Cl chloromethyl radical
CH2Cl chloromethyl radical
HCCBr bromoacetylene
COBr2 Carbonic dibromide
BrONO Bromine nitrite
BBr3 Boron tribromide
NBr3 Nitrogen Tribromide
PBr3 Phosphorus tribromide
BH4- borohydride anion
BH4 borohydride
CH4- Methane anion
CH4+ Methane cation
CD4 methane-d4
CH3D methane-d
CHD3 methane-d3
CH2D2 methane-d2
CH4 Methane
CH4+ Methane cation
CH4+ Methane cation
CH2BH methyleneborane
C2H3 vinyl
C2H3- vinyl anion
C2H3+ vinyl cation
C2H3+ vinyl cation
NH4+ ammonium cation
NH2CN cyanamide
CH2NN diazomethane
CH2NN diazirine
HCCCN+ Cyanoacetylene cation
CH2OH+ hydroxymethyl cation
CH3O+ Methoxy cation
CH2OH Hydroxymethyl radical
CH3O- methoxy anion
NH3O Ammonia Oxide
H3O2+ hydrogen peroxide, protonated
CH2CO+ Ketene cation
H2COO dioxymethyl
NH2NO Nitrosamide
H2COO+ dioxymethyl cation
H2O3 Hydrogen trioxide
HCO3- bicarbonate anion
BeCO3 Beryllium Carbonate
C3O2+ Carbon suboxide cation
ONONO Nitrosyl nitrite
CD3F methylfluoride-d3
NF3H+ protonated nitrogen trifluoride
Mg(OH)2 Magnesium dihydroxide
Mg(OH)2 Magnesium dihydroxide
MgCO3 Magnesium Carbonate
SiH4 Silane
PH4+ phosphonium cation
H2POH Phosphinous acid
H3PO Phosphine oxide
H2POH Phosphinous acid
H2CSH+ Thioformaldehyde, protonated
HSSSH trisulfane
HSSSH trisulfane
SO2F2 Sulfuryl fluoride
CH3Cl Methyl chloride
CD3Cl methyl chloride d3
SiH2Cl2 dichlorosilane
HClO3 Chloric Acid
HClO3 Chloric Acid
CDCl3 trichloromethane-d
ClONO2 Chlorine nitrate
ClOF3 Chlorine trifluoride oxide
TiF4 Titanium tetrafluoride
GeH4 Germane
GeCl4 Germanium Tetrachloride
SiH3Br bromosilane
CH2BrCl Methane, bromochloro-
CH2BrF Methane, bromofluoro-
CHBrCl2 Methane, bromodichloro-
CHClBr2 Methane, dibromochloro-
CHBrF2 Methane, bromodifluoro-
CHFClBr fluorochlorobromomethane
BrONO2 Bromine nitrate
CBrCl3 Methane, bromotrichloro-
CFBr3 fluorotribromomethane
SiBr4 Silicon tetrabromide
CBrClF2 Methane, bromochlorodifluoro-
CBr2F2 Methane, dibromodifluoro-
LiBH4 Lithium borohydride
B2H4 Diborane(4) D2d
HBHHBH Diborane(4) C2V
C2H4+ Ethylene cation
C2H4+ Ethylene cation
C2H4- Ethylene anion
C2H4 Ethylene
CH3CH methylmethylene
C3H3 cyclopropenyl radical
C3H3+ cyclopropenyl cation
C3H3- Propargyl anion
C3H3+ Propargyl cation
C4H2 Diacetylene
C4H2+ diacetlyene cation
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
N2H4 Hydrazine
CH3CN+ Acetonitrile cation
HCCNH2 Ethynamine
CHNHCH 1H-Azirine
HNCNH2+ diiminomethane, protonated
NCNH3+ Cyanamide, protonated
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH- Methyl alcohol anion
CH3OH Methyl alcohol
CH3BO Borane, methyloxo-
CH2BOH hydroxy(methylene)borane
BH3CO Borane carbonyl
H2OH2O water dimer
CH2CHO Vinyloxy radical
CH3CO+ acetyl cation
CHONH2 formamide
CNOH3 1,2-oxaziridine
NH2NO2 nitramide
HOCHNH hydroxymethylimine
HOCHNH hydroxymethylimine
CHONH2 formamide
CH2NOH formaldoxime
CH3NO nitrosomethane
CH3OO- methylperoxy anion
H2CO3 Carbonic acid
H2NO3+ Nitric Acid, Protonated
HOONO2 peroxy nitric acid
CF3OH trifluoromethanol
CF3OF Trifluoromethylhypofluorite
NaOCH3 Sodium methoxide
Na2CO3 Sodium Carbonate
CH3SH+ Methanethiol cation
CH3SH Methanethiol
H2SO3 Sulfurous acid
HSO4- bisulfate anion
SF5 Sulfur pentafluoride
SF5+ pentafluoro sulfur cation
CH3OCl methyl hypochlorite
CHFCHClz (Z)-1-Chloro-2-fluoroethene
CHFCHCl (E)-1-chloro-2-fluoroethene
C2H2ClF 1-chloro-1-fluoroethylene
HClO4 perchloric acid
B2Cl4 Diboron tetrachloride
ClCOClCO Oxalyl chloride
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene
CF2CCl2 difluorodichloroethylene
ClF5 chlorinepentafluoride
SOF4 Sulfur tetrafluoride oxide
AsF5 Arsenic pentafluoride
CH3SeH Methane selenol
CH3BH2 methylborane
C2H5- Ethyl anion
CH2CCH2 allene
CH3NH2+ methyl amine cation
CH3NH2 methyl amine
N2H5+ protonated hydrazine
CH2CHNH vinylazine
CH3CHN methylmethaniminyl radical
CH2CHNH vinylazine
C3H3N+ acrylonitrile cation
CH3N3 methyl azide
CH2N4 1H-Tetrazole
CH3OH2+ Methanol, protonated
H5O2+ Dihydroxonium ion
C2H4O Ethylene oxide
H2CONH2+ protonated formamide
CH2(OH)2 methanediol
NH2COOH Carbamic acid
NH2COOH Carbamic acid
H3CO3+ carbonic acid, protonated
C3H2O2 Propiolic acid
CF3CHO trifluoroacetaldehyde
CF3COO- trifluoro acetate anion
CF3COF trifluoroacetyl fluoride
PF3CH2 phosphorane, trifluoromethylene-
CF3PH2 phosphine, (trifluoromethyl)-
PF6 Hexafluorophosphate neutral
PF6- Hexafluorophosphate ion
CH3SH2+ protonated methylsulfide
H2SO4 Sulfuric acid
CH2CH2Cl 2-chloroethyl radical
CH2ClCHO chloroacetaldehyde
CHCl2CHO dichloroacetaldehyde
CCl3CHO trichloroacetaldehyde
SF5Cl sulfur chloropentafluoride
H2SeO4 Selenic acid
SeF6 Selenium hexafluoride
C2H6 Ethane
C2H6+ ethane cation
C2H6 Ethane
C2H6+ ethane cation
C3H5 Allyl radical
CH3CHCH 1-propenyl radical
C3H5 Allyl radical
C3H5+ Allyl cation
C4H4 cyclobutadiene
C6H2 hexatriyne
CH3NH3+ protonated methylamine
NH3NH3 Ammonia Dimer
NH3NH3 Ammonia Dimer
CH3CHNH ethanimine
NH2CCNH2 Diaminoacetylene
NH2CH2CN Aminoacetonitrile
C3H3N2 imidazolyl radical
C3H3N2- imidizolyl anion
C4H2N2 Fumaronitrile
CH3CHOH 1-hydroxy-ethyl radical
CH3OCH2 methoxymethyl radical
CH2CH2OH 2-hydroxy ethyl radical
CH3CHOH+ acetaldehyde, protonated
CH3CH2O Ethoxy radical
NH3COOH+ protonated Carbamic acid
NH2COOH2+ Carbamic acid, O-protonated
C3H3NO Oxazole
C2H2O4 Oxalic Acid
C2H4F2 1,2-difluoroethane
C2H4F2 1,2-difluoroethane
NH3BF3 Amminetrifluoroboron
CHF2CHF2 1,1,2,2-tetrafluoroethane
CF3COOH trifluoroacetic acid
C4F4 tetrafluorcyclobutadiene
C4F4 tetrafluorcyclobutadiene
CF3CHF2 pentafluoroethane
Al2H6 dialane
SiH3CCl3 (trichloromethyl)silane
CH3PH3+ methyl phosphine, protonated
H3PO4 Phosphoric Acid
CH2ClCH2Cl Ethane, 1,2-dichloro-
CH2FCH2Cl Ethane, 1-chloro-2-fluoro-
CH2FCH2Cl Ethane, 1-chloro-2-fluoro-
SiCl3CH3 methyltrichlorosilane
CH3CF2Cl 1-Chloro-1,1-Difluoroethane
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR
CF3CH2Cl 2,2,2-Trifluoroethyl chloride
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro-
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi-
CF3CF2Cl pentafluorochloroethane
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane
Ga2H6 digallane
GeH3CH3 methyl germane
CH2BrCH2Br Ethane, 1,2-dibromo-
CH3CBr3 1,1,1-tribromoethane
C2H7+ Ethane, protonated
CH2CHCH3 Propene
C3H6 Cyclopropane
C2H5NH+ Protonated Aziridine
NH2CH2NH2 diaminomethane
CH5N3 Guanidine
C4H4N- pyrrolide anion
C4H4N pyrrolide radical
C3H4N2 2H-Imidazole
C3H4N2 4H-Imidazole
C3H4N2 1H-Imidazole
C(CN)4 tetracyanomethane
CH3COCH2 Acetonyl radical
HCONHCH3 N-methylformamide
CH3CHNOH Acetaldoxime
HCONHCH3 N-methylformamide
H2NCOHNH2+ urea, protonated
C2H5OO ethylperoxy radical
CH5N2O+ urea, N-protonated
HOCHCCHOH allenediol
C3H4O2 Methyl glyoxal
C2H4O3 1,2,3-trioxolane
HOCH2COOH Hydroxyacetic acid
CH3CH2SH ethanethiol
CH2ClCH2OH 2-Chloroethanol
C4H3ClO Furan, 2-chloro
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro-
CH3SeCH3 dimethylselenide
C3H7+ Isopropyl cation
CH2CHCHCH2 1,3-Butadiene
C4H6 Bicyclo[1.1.0]butane
CHCCH2CH3 1-Butyne
C5H5 cyclopentadienyl radical
C5H5- cylopentadienyl anion
CH3NNCH3 (Z)-1,2-Dimethyldiazene
CH3NNCH3 (E)-1,2-Dimethyldiazene
CH6N3+ guanidinium
CH6N3+ guanidinium
C6N4 Tetracyanoethylene
C3H6O Oxetane
C3H5OH Cyclopropanol
CH3COCH3- acetone anion
C3H6O Oxetane
C3H6O Acetone enol
CH3OCH2CN Methoxyacetonitrile
CH3OCH2CN Methoxyacetonitrile
C2H4CO3 Ethylene carbonate
C2H4CO3 Ethylene carbonate
C4F6 perfluorobutadiene
CH3PHCH3 dimethylphosphine
CH3CSCH3 Thioacetone
CH3SO2NH2 methanesulfonamide
C2H4N2S2 Ethanedithioamide
CH2ClCH2OH2+ 2-chloroethanol, protonated
CH3CHCHCH2 methylallyl radical
C6H5- phenyl anion
CH3CH2NH3+ ethylamine, protonated
(CH3)2NH2+ dimethylammonium cation
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, beta-protonated
C4H6N+ pyrrole, protonated
HOCH2CH2NH2 monoethanolamine
CH2CHOCHCH2 Vinyl ether
CH3CH2COOH Propanoic Acid
C2H5NO3 Nitric acid, ethyl ester
CH3CHClCH3 Propane, 2-chloro-
CH3CH2CH2Br n-propyl bromide
CH3CHBrCH3 i-propyl bromide
C4H8 methylcyclopropane
C4H8 cyclobutane
C5H7 cyclopentenyl radical
C6H6 Benzene
C6H6 Benzvalene
C6H6 Hexa-1,5-diene-3-yne
C6H6 Trimethylenecycopropane
CH3CH2CH2CN Butanenitrile
CH3CH(CH3)CN Propanenitrile, 2-methyl-
C5H6N+ Pyridinium
CH3OC2H5 Ethane, methoxy-
C5H6O 2-methylfuran
C5H6O 3-Methylfuran
C4H6O2 Crotonic Acid
C3H3N3O3 cyanuric acid
C3H6S3 1,3,5-Trithiane
CH2ClCHCHCH3 2-Butene, 1-chloro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
C5H8 1,3-Pentadiene, (Z)-
C5H8 1-pentyne
C5H8 Ethenylcyclopropane
C6H7+ benzene, protonated
NH2CH2CH2CH3 1-Propanamine
C4H7NO Ethoxyacetonitrile
C3H7ONO Propyl nitrite
C6H6O 2,5-Cyclohexadienone
P(CH3)3 trimethylphosphine
As(CH3)3 trimethyl arsine
B4H10 Tetraborane(10)
C8H6 Calicene
C6H8 (E)-hexa-2,3,4-triene
C8H6 benzocyclobutadiene
C3H7NH3+ n-propylamine, protonated
C5H8O Methyl cyclopropyl ketone
C5H8O Cyclopentanone
C4H8O2 Ethyl acetate
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl-
C4H10O 1-Butanol
C6H10 1,5-Hexadiene
NH(C2H5)2 diethylamine
C5H10O 2-methylbutyraldehyde
C9H8 spiro[4.4]nona-1,3,6,8-tetraene
NC4H12+ tetramethyl ammonium cation
C6H12 2,3-dimethylbut-1-ene
C6H12 (Z)-hex-3-ene
C12H8 biphenylene
(CH3)3CC(CH3)3 tetramethylbutane
C9H20 Nonane
C10H22 Decane