return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 diatomic anion
H2 Hydrogen diatomic
H2+ Hydrogen cation
HeH+ Helium hydride cation
He2+ helium diatomic cation
Li2- lithium diatomic anion
LiH+ lithium hydride cation
LiH Lithium Hydride
Li2 Lithium diatomic
LiH- lithium hydride anion
BeH+ beryllium monohydride cation
LiBe Lithium Beryllium
BeH beryllium monohydride
BeH- berylium monohydride anion
Be2- Beryllium diatomic anion
Be2 Beryllium diatomic
Be2+ Beryllium diatomic cation
BH- boron monohydride anion
BH Boron monohydride
LiB Lithium boride
BH+ boron monohydride cation
BeB Beryllium monoboride
B2 Boron diatomic
B2- Boron diatomic anion
B2+ Boron diatomic cation
CH- methylidyne anion
CH+ Methylidyne cation
CH Methylidyne
LiC Lithium Carbide
BeC Beryllium Carbide
BC boron monocarbide
C2- carbon diatomic anion
C2 Carbon diatomic
C2+ carbon diatomic cation
NH- Imidogen anion
LiN+ Lithium Nitride cation
NH+ imidogen cation
LiN Lithium Nitride
BeN Beryllium mononitride
BeN- Beryllium mononitride anion
BeN+ Beryllium mononitride cation
BN+ boron nitride cation
BN- boron nitride anion
BN boron nitride
CN- cyanide anion
CN+ Cyano cation
CN Cyano radical
N2 Nitrogen diatomic
N2+ diatomic nitrogen cation
N2- nitrogen diatomic anion
OH Hydroxyl radical
OH- hydroxide anion
OH+ hydoxyl cation
LiO- lithium oxide anion
LiO lithium oxide
LiO+ lithium oxide cation
BeO+ Beryllium monoxide cation
BeO beryllium oxide
BO+ boron monoxide cation
BO- boron monoxide anion
BO boron monoxide
CO- carbon monoxide anion
CO Carbon monoxide
CO+ carbon monoxide cation
NO+ nitric oxide cation
NO- nitric oxide anion
NO Nitric oxide
O2-- dioxygen dianion
O2 Oxygen diatomic
O2- oxygen diatomic anion
O2+ diatomic oxygen cation
HF- hydrogen fluoride anion
HF+ hydrogen fluoride cation
LiF- lithium fluoride anion
LiF+ lithium fluoride cation
LiF lithium fluoride
DF Hydrofluoric acid-d
HF Hydrogen fluoride
BeF- Beryllium monofluoride anion
BeF+ Beryllium monofluoride cation
BF Boron monofluoride
BF- Boron monofluoride anion
BF+ Boron monofluoride cation
CF Fluoromethylidyne
CF+ carbon monofluoride cation
NF nitrogen fluoride
NF+ nitrogen monofluoirde cation
NF- nitrogen monofluorine anion
FO- flourine oxide anion
FO Oxygen monofluoride
FO+ fluorine monoxide cation
F2 Fluorine diatomic
F2- flourine diatomic anion
F2+ flourine diatomic cation
NeH+ neon hydrogen cation
NeH neon hydrogen
Ne2 Neon diatomic
Ne2+ Neon diatomic cation
Na2+ sodium diatomic cation
Na2 Sodium diatomic
Na2- sodium diatomic anion
NaH+ sodium hydride cation
NaLi lithium sodium
NaH sodium hydride
NaBe Sodium Beryllium
NaO sodium monoxide
NaF sodium fluoride
NaF- sodium fluoride anion
NaF+ sodium fluoride cation
LiMg Lithium magnesium
NaMg Sodium Magnesium
MgH magnesium monohydride
Mg2 Magnesium diatomic
BeMg Beryllium Magnesium
MgN Magnesium Nitride
MgO magnesium oxide
MgF+ magnesium fluoride cation
LiAl Lithium Aluminum
NaAl Sodium aluminum
AlH aluminum monohydride
AlH- aluminum monohydride anion
AlH+ aluminum monohydride cation
Al2- aluminum diatomic anion
BAl Boron Aluminum
Al2+ aluminum diatomic cation
Al2 Aluminum diatomic
AlC Aluminum carbide
AlN Aluminum nitride
AlO+ aluminum monoxide cation
AlF Aluminum monofluoride
AlF- Aluminum monofluoride anion
AlF+ Aluminum monofluoride cation
SiH- silicon monohydride anion
SiH Silylidyne
SiH+ silicon monohydride cation
BSi Boron silicide
SiC silicon monocarbide
Si2+ silcon diatomic cation
SiN Silicon nitride
SiO Silicon monoxide
SiF- silicon monofluoride anion
SiF silicon monofluoride
SiF+ silicon monofluoride cation
PH phosphorus monohydride
AlP Aluminum monophosphide
BP Boron monophosphide
SiP Silicon monophosphide
SiP- Silicon monophosphide anion
P2+ phosphorus diatomic cation
P2 Phosphorus diatomic
PN Phosphorus mononitride
PO Phosphorus monoxide
DS Mercapto-d
HS- mercapto anion
HS Mercapto radical
LiS+ Lithium sulfide cation
LiS Lithium monosulfide
HS+ sulfur monohydride cation
NaS Sodium sulfide
SiS silicon monosulfide
NS Mononitrogen monosulfide
PS phosphorus sulfide
NS- nitrogen sulfide anion
S2 Sulfur diatomic
S2+ sulfur diatomic cation
SO Sulfur monoxide
SO+ sulfur monoxide cation
SF+ sulfur monofluoride cation
SF Monosulfur monofluoride
HCl Hydrogen chloride
HCl+ hydrogen chloride cation
NaCl+ sodium chloride cation
LiCl- lithium chloride anion
LiCl lithium chloride
HCl- hydrogen chloride anion
NaCl Sodium Chloride
LiCl+ lithium chloride cation
BeCl beryllium monochloride
BeCl+ beryllium monochloride cation
AlCl- aluminum monochloride anion
AlCl Aluminum monochloride
AlCl+ aluminum monochloride cation
SiCl Clorosilylidyne
NCl+ nitrogen monochloride cation
NCl nitrogen monochloride
SCl+ sulfur monochloride cation
ClO Monochlorine monoxide
ClO+ chlorine monoxide cation
SCl sulfur monochloride
Cl2 Chlorine diatomic
ClF Chlorine monofluoride
Cl2- chlorine diatomic anion
ClF+ clorine monofluoride cation
ArH+ Argon hydride cation
Ar2+ Argon diatomic cation
Ar2 Argon diatomic
LiK Lithium Potassium
K2 Potassium diatomic
NaK+ Sodium Potassium diatomic cation
KH+ Potassium hydrogen cation
NaK Sodium Potassium
KH Potassium hydride
KO Potassium monoxide
KO+ Potassium monoxide cation
KCl Potassium Chloride
KF Potassium Fluoride
CaH Calcium monohydride
CaH+ Calcium monohydride cation
Ca2 Calcium diatomic
CaS Calcium sulfide
CaO Calcium monoxide
ScH+ Scandium monohydride cation
ScH Scandium monohydride
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
AlGa Aluminum Gallium
Ga2 Gallium diatomic
BGa Boron Gallium
GaP Gallium monophosphide
GaN Gallium mononitride
GaO Gallium monoxide
GaS Gallium monosulfide
GaF+ Gallium monofluoride cation
GaCl Gallium monochloride
GaF Gallium monofluoride
GaCl+ Gallium monochloride cation
GeH germylidene
GeH+ Germaniun monohyrdide cation
GeC Germanium monocarbide
Ge2 Germanium diatomic
GeO Germanium monoxide
GeS Germanium monosulfide
GeO+ Germanium monoxide cation
GeCl Germanium monochloride
GeCl+ Germanium monochloride cation
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
AsCl Arsenic monochloride
AsF Arsenic monofluoride
HSe+ selenium monohydride cation
LiSe Lithium monoselenide
HSe- selenium monohydride anion
HSe Selenium monohydride
GeSe Germanium monoselenide
CSe Carbon monoselenide
SiSe+ Silicon Monoselenide cation
SiSe Silicon Monoselenide
PSe Phosphorus monoselenide
NSe Nitrogen monoselenide
AsSe Arsenic monoselenide
SeO Selenium monoxide
Se2 Selenium diatomic
SeS Selenium monosulfide
SeF Selenium monofluoride
SeCl Selenium monochloride
HBr- hydrogen bromide anion
HBr+ hydrogen bromide cation
HBr hydrogen bromide
KBr Potassium Bromide
LiBr Lithium Bromide
GaBr Gallium monobromide
BBr Boron monobromide
SiBr Silicon monobromide
CBr Carbon monobromide
NBr nitrogen monobromide
BrO Bromine monoxide
SBr+ Sulfur monobromide cation
BrO- Bromine monoxide anion
SBr Sulfur monobromide radical
SeBr Selenium monobromide
BrO+ Bromine monoxide cation
BrF Bromine monofluoride
Br2 Bromine diatomic
Br2- bromine diatomic anion
Br2+ bromine diatomic cation
BrCl- bromine chloride anion
BrCl Bromine monochloride
BrCl+ bromine chloride cation
BrF- bromine fluoride anion
KrH+ Protonated Krypton
SbH Antimony monohydride
TeH Telluryl radical
TeO Tellurium monoxide
HI+ Hydrogen iodide cation
LiI Lithium Iodide
NaI Sodium Iodide
HI Hydrogen iodide
AlI Aluminum monoiodide
IO Iodine monoxide
IBr Iodine monobromide
I2 Iodine diatomic
I2+ Iodine diatomic cation
ICl Iodine monochloride
IF Iodine monofluoride
XeH+ Xenon, protonated
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 cation
BH2- boron dihydride anion
CH2 Methylene
CH2+ methylene cation
CH2 Methylene
CH2- methylene anion
CH2+ methylene cation
C2H Ethynyl radical
C2H+ Ethynyl cation
C2H- Ethynyl anion
C3 carbon trimer
C3 carbon trimer
C3+ carbon trimer cation
NH2 Amino radical
NH2+ Amino cation
LiCN lithium cyanide
HCN+ hydrogen cyanide cation
LiCN lithium cyanide
HCN Hydrogen cyanide
LiCN lithium cyanide
HNC+ hydrogen isocyanide cation
HCN- Hydrogen cyanide anion
NNH+ Dinitrogen monohydride cation
NCN Cyanoimidogen
CN2 3H-Diazirin-3-ylidene
CNN Diazocarbene
N3+ azide cation
N3 azide radical
N3- azide anion
N3+ azide cation
H2O Water
Li2O+ dilithium oxide cation
HDO Water-d1
LiOH lithium hydroxide
H2O- water anion
H2O+ water cation
BeOH beryllium monohydroxide
BeOH beryllium monohydroxide
HBO Boron hydride oxide
HCO- formyl anion
HCO Formyl radical
HCO+ Formyl cation
COH+ Carbon Monoxide, protonated
HNO+ Nitrosyl hydride cation
HNO- Nitrosyl hydride anion
HNO Nitrosyl hydride
NOH+ O-protonated nitric oxide
NOH Hydroxyimidogen
HO2 Hydroperoxy radical
HO2- Hydroperoxy anion
HO2+ Hydroperoxy cation
LiO2 Lithium dioxide
CCO Dicarbon monoxide
NCO isocyanato radical
BO2+ Boron dioxide cation
BO2- Boron dioxide anion
CO2 Carbon dioxide
CO2+ Carbon dioxide cation
N2O Nitrous oxide
N2O- Nitrous oxide anion
CO2- Carbon dioxide anion
NO2+ Nitrogen dioxide cation
NO2 Nitrogen dioxide
O3 Ozone
HOF Hypofluorous acid
FHF- Hydrogen difluoride anion
BeF2 Beryllium fluoride
CNF iso cyanogen fluoride
BF2 Boron difluoride radical
FCO Carbonyl fluoride
FCO+ Carbonyl fluoride cation
CF2+ Difluoromethylene cation
FNO Nitrosyl fluoride
CF2 Difluoromethylene
CF2- Difluoromethylene anion
FOO+ Fluorine dioxide cation
F3- trifluoride anion
Na2O disodium monoxide
Na2O disodium monoxide
NaCN Sodium Cyanide
NaCN Sodium Cyanide
NaCN Sodium Cyanide
NaO2 Sodium superoxide
MgH2 magnesium dihydride
MgF2 Magnesium fluoride
AlNC Aluminum isocyanide
AlCN Aluminum monocyanide
SiH2 silicon dihydride
SiC2 Silicon dicarbide
HSiF fluorosilylene
SiF2 Silicon difluoride
SiF2+ Silicon difluoride cation
PPO Phosphorus oxide phosphide
PF2 Phosphorus difluoride
Li2S dilithium sulfide
H2S+ Hydrogen sulfide cation
Na2S Sodium sulfide
H2S- Hydrogen sulfide anion
Li2S dilithium sulfide
Na2S Sodium sulfide
H2S Hydrogen sulfide
HBS hydrogen boron sulfide
HCS Thioformyl radical
HNS- Sulfur imide anion
HNS Sulfur imide
HS2 Thiosulfeno radical
HSO+ Sulfur Monoxide, S-protonated
SOH+ Sulfur Monoxide, protonated
SiS2 Silicon disulfide
OCS Carbonyl sulfide
CS2 Carbon disulfide
NNS Nitrogen sulfide
CS2- Carbon disulfide anion
SNO Nitrogen oxide sulfide
NSO sulfinyl amidogen
S3 Sulfur trimer
S3+ Sulfur trimer cation
S3 Sulfur trimer
FNS Thionitrosyl fluoride
SSO Disulfur monoxide
SO2 Sulfur dioxide
S3- Sulfur trimer anion
SO2- Sulfur dioxide anion
FSN Thiazyl fluoride
SF2- sulfur difluoride anion
SF2 sulfur difluoride
SF2- sulfur difluoride anion
H2Cl+ dihydrogen monochloride cation
HCCl Chloromethylene
HSiCl Chlorosilylene
HOCl+ hypochlorous acid cation
HOCl hypochlorous acid
FClH+ Chlorine fluoride, Cl-protonated
Cl2H+ Chlorine, protonated
ClFH+ Chlorine fluoride, F-protonated
BeCl2 Beryllium chloride
ClCN chlorocyanogen
ClCO carbonyl monochloride
CCl2- dichloromethylene anion
CFCl chlorofluoromethylene
ClNO Nitrosyl chloride
OClO- Chlorine dioxide anion
ClSO Sulfur chloride oxide
OClO Chlorine dioxide
SCl2 Sulfur dichloride
ClOF Chlorine hypofluorite
FClO chlorosyl fluoride
Cl3- trichloride anion
SFCl Sulfur chloride fluoride
H2Ar H2 Ar dimer
KOH Potassium hydroxide
KCN Potassium cyanide
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 anion
GeH2 germylene
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
H2Se+ Hydrogen selenide cation
OCSe Carbonyl selenide
SCSe Carbon sulfide selenide
CSe2 Carbon diselenide
SeO2+ Selenium dioxide cation
SeO2 Selenium dioxide
SeF2 Selenium difluoride
SeCl2 Selenium Dichloride
H2Br+ protonated hydrogen bromide
HSiBr monobromosilylene
CHBr bromomethylene
HOBr Hypobromous acid
HOBr+ Hypobromous acid cation
CaBr2 Calcium dibromide
BrCN Cyanogen bromide
BeBr2 Beryllium bromide
BrNO Nitrosyl bromide
CBr2 dibromomethylene
OBrO Bromine dioxide radical
BrOCl Bromine hypochlorite
BrOBr Bromine oxide
KrF2 Krypton difluoride
H2Te Hydrogen Telluride
SCTe Carbon sulfide Telluride
TeO2 Tellurium Dioxide
H2I+ Iodonium
HOI Hypoiodous acid
ICN Cyanogen iodide
INO Nitrosyl iodide
I3- triiodide
XeF2 Xenon difluoride
BH3 boron trihydride
BH3- boron trihydride anion
HBBH Diborane(2)
CH3- methyl anion
CH3 Methyl radical
CH3+ methyl cation
C2H2 Acetylene
HCCH- acetylene anion
C2H2+ acetylene cation
CCH2 vinylidene
C2H2+ acetylene cation
C4 Carbon tetramer
Li3N trilithium nitride
NH3- Ammonia anion
NH3+ ammonia cation
Li3N trilithium nitride
LiNH2 lithium amide
NH3 Ammonia
HBNH Boranimine
H2CN+ hydrocyanonium cation
HCNH methyleneazane
H2CN Dihydrogen cyanide radical
CNH2 Aminomethylidyne radical
HCNH methyleneazane
HCNH+ N-protonated HCN
CNH2+ N-protonated hydrogen isocyanide
N2H2+ trans-diazene cation
N2H2 (Z)-Diazene
N2H2 (E)-diazene
H2NN Isodiazene
HCCN cyanomethylene
HCCN cyanomethylene
HN3 hydrogen azide
HN3+ Hydrazoic acid cation
C2N2 Cyanogen
H3O+ hydronium cation
H2CO- formaldehyde anion
H2CO Formaldehyde
H2CO+ formaldehyde cation
HOCH hydroxycarbene
H2CO- formaldehyde anion
HOCH hydroxycarbene
H2NO nitroxide
H2O2+ Hydrogen peroxide cation
H2O2+ Hydrogen peroxide cation
H2OO water oxide
H2O2 Hydrogen peroxide
HCCO ketenyl radical
HCCO ketenyl radical
HCNO fulminic acid
HCNO fulminic acid
NNOH+ Nitrous Oxide, O-protonated
HNNO+ Nitrous oxide, N-protonated
HOCO Hydrocarboxyl radical
HCOO formate neutral radical
HOCO Hydrocarboxyl radical
C3O Tricarbon monoxide
O3H+ protonated ozone
O3H+ protonated ozone
CO3-- carbonate
CO3 Carbon trioxide
ONNO NO dimer
NO3+ nitrogen trioxide cation
NO3- nitrate anion
CH2F+ fluoromethyl cation
CH2F fluoromethyl radical
NH2F monofluoroamine
HCCF Fluoroacetylene
HCCF+ fluoroacetylene cation
Li2F2 Lithium fluoride dimer
HFCO+ formyl fluoride cation
CHF2+ difluoromethyl cation
CHF2 difluoromethyl radical
NHF2 difluoramine
BF3 Borane, trifluoro-
BF3+ boron trifluoride cation
CF2O+ Carbonic difluoride cation
BF3- Borane, trifluoro- anion
BF3+ boron trifluoride cation
CF2O Carbonic difluoride
FNO2 Nitryl fluoride
FONO Nitrosyl hypofluorite
CF3+ Trifluoromethyl cation
CF3- Trifluoromethyl anion
FOOF Perfluoroperoxide
NF3 Nitrogen trifluoride
NF3- Nitrogen trifluoride anion
NF3- Nitrogen trifluoride anion
Na2O2 disodium dioxide
AlH3+ aluminum trihydride cation
AlH3- aluminum trihydride anion
AlH3+ aluminum trihydride cation
AlH3- aluminum trihydride anion
AlH3 aluminum trihydride
AlF3 Aluminum trifluoride
SiH3- Silyl anion
SiH3 Silyl radical
SiH3+ Silyl cation
Si2H2 disilyne
Si2H2 disilyne
Si2H2 disilyne
Si2H2 disilyne
SiF3 Silicon trifluoride radical
SiF3+ Silicon trifluoride cation
PH3 Phosphine
PH3+ Phosphine cation
P4 Phosphorus tetramer
H3S+ Sulfonium cation
H2CS- thioformaldehyde anion
H2CS+ thioformaldehyde cation
H2CS Thioformaldehyde
H2S2 Disulfane
H2S2+ hydrogen disulfide cation
HSCN thiocyanic acid
HNCS Isothiocyanic acid
HNCS Isothiocyanic acid
SO2H+ protonated sulfur dioxide
S2N2 Disulfur dinitride
CS3-- Carbonotrithioate
S4 Sulfur tetramer
SO3- Sulfur trioxide anion
S4 Sulfur tetramer
S4 Sulfur tetramer
SO3- Sulfur trioxide anion
SO3 Sulfur trioxide
F2SO Thionyl Fluoride
SF3 Sulfur trifluoride
CH2Cl+ chloromethyl cation
NH2Cl chloramine
HCCCl Chloroacetylene
COHCl Formyl chloride
CHCl2 dichloromethyl radical
CHCl2+ dichloromethyl cation
CHFCl+ Chlorofluoromethyl cation
CHCl2 dichloromethyl radical
CHFCl Chlorofluoromethyl radical
HOClO Chlorous acid
NHCl2 dichloroamine
ClONO chlorine nitrite
BClF2 Chlorodifluoroborane
Cl2CS Thiophosgene
COFCl Carbonic chloride fluoride
BCl3 Borane, trichloro-
CFCl2 dichlorofluoromethyl radical
CCl3+ Trichloromethyl cation
CCl3- Trichloromethyl anion
ClO2F Chloryl fluoride
NCl3 nitrogen trichloride
ClOOCl Dichlorine dioxide
ClF3 Chlorine trifluoride
ClF3 Chlorine trifluoride
K2O2 dipotassium dioxide
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
AsH3+ Arsine cation
AsH4+ Arsonium
As4 Arsenic tetramer
AsF3 Arsenic trifluoride
AsCl3 Arsenous trichloride
H3Se+ Hydrogen Selenide, protonated
H2CSe Selenoformaldehyde
H2Se2 hydrogen diselenide
SeO3 selenium trioxide
CH2Br bromomethyl radical
CH2Br bromomethyl radical
CH2Cl chloromethyl radical
CH2Cl chloromethyl radical
HCCBr bromoacetylene
COHBr Formyl bromide
CHBr2 dibromomethyl radical
COBr2 Carbonic dibromide
BrONO Bromine nitrite
BBr3 Boron tribromide
CBr3 tribromomethyl radical
PBr3 Phosphorus tribromide
NBr3 Nitrogen Tribromide
SbH3 Stibine
SbF3 Antimony Trifluoride
SbCl3 Antimony Trichloride
NI3 Nitrogen triiodide
PI3 Phosphorus triiodide
IF3 iodone trifluoride
BH4- borohydride anion
BH4 borohydride
CH4+ Methane cation
CD4 methane-d4
CH3Li methyl lithium
CH3D methane-d
CHD3 methane-d3
CH4- Methane anion
CH4+ Methane cation
CH2D2 methane-d2
CH4 Methane
CH4+ Methane cation
CH2BH methyleneborane
C2H3 vinyl
C2H3- vinyl anion
C2H3+ vinyl cation
C2H3+ vinyl cation
NH4 Ammonium radical
NH4+ ammonium cation
CH2NH Methanimine
CHNH2 aminomethylene
CH2NH+ Methanimine cation
CH2NN diazomethane
CH2N2 diazirine
NH2CN cyanamide
HNCNH diiminomethane
HNNNH+ 1,2-Triazadienium
HCCCN+ Cyanoacetylene cation
CH3O+ Methoxy cation
CH2OH+ hydroxymethyl cation
CH2OH Hydroxymethyl radical
CH3O- methoxy anion
NH3O Ammonia Oxide
NH2OH+ Hydroxylamine cation
NH2OH hydroxylamine
H3O2+ hydrogen peroxide, protonated
Be(OH)2 Beryllium hydroxide
C2H2O Oxirene
CH2CO Ketene
Be(OH)2 Beryllium hydroxide
Be(OH)2 Beryllium hydroxide
CH2CO+ Ketene cation
HCOOH Formic acid
HCOOH Formic acid
H2COO+ dioxymethyl cation
H2COO Dioxymethyl radical
NH2NO Nitrosamide
H2O3 Hydrogen trioxide
HCO3- bicarbonate anion
B2O3 diboron trioxide
C3O2+ Carbon suboxide cation
BeCO3 Beryllium Carbonate
C3O2 Carbon suboxide
B2O3 diboron trioxide
HNO3 Nitric acid
ONONO Nitrosyl nitrite
CH3F+ methyl fluoride cation
CD3F methylfluoride-d3
CH3F Methyl fluoride
CH2F2 Methane, difluoro-
NF3H+ protonated nitrogen trifluoride
CHF3 Methane, trifluoro-
Mg(OH)2 Magnesium dihydroxide
Mg(OH)2 Magnesium dihydroxide
MgCO3 Magnesium Carbonate
SiH2D2 silane-d2
SiH4 Silane
SiH3F monofluorosilane
SiH2F2 difluorosilane
SiHF3 trifluorosilane
PH4 Phosphoranyl radical
CH2PH Phosphaethene
H2POH Phosphinous acid
H3PO Phosphine oxide
H2POH Phosphinous acid
H2CSH+ Thioformaldehyde, protonated
NH2SH Thiohydroxylamine
CH2CS Thioketene
HSSSH trisulfane
HSSSH trisulfane
HSO3 Hydroxysulfonyl radical
SO2F2 Sulfuryl fluoride
SF4 Sulfur tetrafluoride
SiH3Cl chlorosilane
CH3Cl Methyl chloride
CH3Cl+ Methyl chloride cation
CD3Cl methyl chloride d3
CH2Cl2 Methylene chloride
SiH2Cl2 dichlorosilane
HClO3 Chloric Acid
HClO3 Chloric Acid
CDCl3 trichloromethane-d
ClONO2 Chlorine nitrate
CF2Cl2 difluorodichloromethane
CF3Cl Methane, chlorotrifluoro-
ClOF3 Chlorine trifluoride oxide
TiF4 Titanium tetrafluoride
GeH4 Germane
GeH3F monofluorogermane
GeCl4 Germanium Tetrachloride
SeF4 Selenium tetrafluoride
SiH3Br bromosilane
CH3Br methyl bromide
CH2BrCl Methane, bromochloro-
CH2BrF Methane, bromofluoro-
CH2Br2 dibromomethane
CHFClBr fluorochlorobromomethane
CHBrCl2 Methane, bromodichloro-
CHBr2F dibromofluoromethane
CHClBr2 Methane, dibromochloro-
CHBrF2 Methane, bromodifluoro-
BrONO2 Bromine nitrate
CBr4 Carbon tetrabromide
CBrClF2 Methane, bromochlorodifluoro-
CBr2F2 Methane, dibromodifluoro-
CF3Br Bromotrifluoromethane
CFBr3 fluorotribromomethane
CBr2ClF dibromochlorofluoromethane
CBrCl2F bromodichlorofluoromethane
CBrCl3 Methane, bromotrichloro-
SiBr4 Silicon tetrabromide
CH3I methyl iodide
SiH3I Silyl Iodide
CH2I2 Diiodomethane
CH2FI fluoroiodomethane
CH2BrI bromoiodomethane
CH2ClI chloroiodomethane
CHFClI fluorochloroiodomethane
CF2I2 difluorodiiodomethane
CFClBrI fluorochlorobromoiodomethane
CCl3I trichloroiodomethane
CCl2I2 dichlorodiiodomethane
SiI4 silicon tetraiodide
CI4 tetraiodomethane
XeF4 Xenon tetrafluoride
LiBH4 Lithium borohydride
HBHHBH Diborane(4) C2V
B2H4 Diborane(4) D2d
C2H4+ Ethylene cation
C2H4+ Ethylene cation
CH3CH methylmethylene
C2H4- Ethylene anion
C2H4 Ethylene
C3H3 cyclopropenyl radical
C3H3+ cyclopropenyl cation
C3H3+ Propargyl cation
C3H3- Propargyl anion
C4H2 Diacetylene
C4H2+ diacetlyene cation
BH2NH2 Boranamine
CH2NH2+ methyleneamine cation
N2H4+ hydrazine cation
N2H4 Hydrazine
CHNCH2 2H-Azirine
CH3CN Acetonitrile
HCCNH2 Ethynamine
CH3CN- acetonitrile anion
CH3CN+ Acetonitrile cation
HCNCH2+ 2H-Azirine cation
CHNHCH 1H-Azirine
CH3CN- acetonitrile anion
NH3CN+ cyanamide, amine protonated
NH2CNH+ cyanamide, cn protonated
NCNH3+ Cyanamide, protonated
HNCNH2+ diiminomethane, protonated
HNCCNH Ethenediimine
H2CNCN cyanamide, methylene
CH3OH- Methyl alcohol anion
CH3OH- Methyl alcohol anion
CH3OH+ Methyl alcohol cation
CH3OH+ Methyl alcohol cation
CH3OH Methyl alcohol
NH3OH+ N-protonated hydroxylamine
NH2OH2+ protonated hydroxylamine
CH3BO Borane, methyloxo-
H2OH2O water dimer
BH3CO Borane carbonyl
CH2BOH hydroxy(methylene)borane
CH3CO+ acetyl cation
CH2COH+ ketene, protonated
CH2CHO Vinyloxy radical
CNOH3 1,2-oxaziridine
NH2NO2 nitramide
CHONH2 formamide
HOCHNH hydroxymethylimine
HOCHNH hydroxymethylimine
CH2NOH formaldoxime
CH3NO nitrosomethane
CHONH2 formamide
HOCHNH hydroxymethylimine
CH3OO- methylperoxy anion
CH2OOH CH2OOH radical
C3H2O Propadienal
C3H2O Propadienal
C2H2O2 Ethanedial
H2CO3 Carbonic acid
H2NO3+ Nitric Acid, Protonated
HOONO2 peroxy nitric acid
N2O4 Dinitrogen tetroxide
CH2CHF Ethene, fluoro-
CH2FOH fluoromethanol
C4F2 difluorobutadiyne
CF3OH trifluoromethanol
CF3OF Trifluoromethylhypofluorite
NaOCH3 Sodium methoxide
Na2CO3 Sodium Carbonate
Si2H4 Disilene
Si2H4 Disilene
Si2H4 Disilene
SiH3OH silanol
SiF5- silicon pentafluoride anion
N3P3 1,3,5,2,4,6-Triazatriphosphorine
PF5 Phosphorus pentafluoride
CH3SH+ Methanethiol cation
CH3SH Methanethiol
CHSNH2 thioformamide
NHCHSH Methanimidothioic acid
H2SO3 Sulfurous acid
HSO4- bisulfate anion
SF5 Sulfur pentafluoride
SF5+ pentafluoro sulfur cation
NH4Cl Ammonium chloride
CH3OCl methyl hypochlorite
C2H2ClF 1-chloro-1-fluoroethylene
CHFCHClz (Z)-1-Chloro-2-fluoroethene
CHFCHCl (E)-1-chloro-2-fluoroethene
HClO4 perchloric acid
ClCOClCO Oxalyl chloride
B2Cl4 Diboron tetrachloride
CF2CCl2 difluorodichloroethylene
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene
C2ClF3 Ethene, chlorotrifluoro-
CFClCClF trans-1,2-dichloro-1,2-difluoroethylene
ClF5 chlorinepentafluoride
SOF4 Sulfur tetrafluoride oxide
AsF5 Arsenic pentafluoride
CH3SeH Methane selenol
CH3MgBr Methyl Magnesium Bromide
C2Br4 tetrabromoethene
C2H3I Vinyl iodide
CH3BH2 methylborane
C2H5- Ethyl anion
CH3CCH propyne
CH2CCH2 allene
C3H4 cyclopropene
CH3NH2+ methyl amine cation
CH3NH2 methyl amine
N2H5+ protonated hydrazine
CH2CHNH vinylazine
CH2CHNH vinylazine
CH3CHN methylmethaniminyl radical
C3H3N+ acrylonitrile cation
CH3N3 methyl azide
CH2N4 1H-Tetrazole
CH3OH2+ Methanol, protonated
H5O2+ Dihydroxonium ion
C2H4O Ethylene oxide
CH3CHO Acetaldehyde
CH3CHO+ acetaldehyde cation
C2H4O+ ethylene oxide cation
NH2CHOH+ Formamide, O-protonated
H2CONH2+ protonated formamide
CH2(OH)2 methanediol
HOCH2CN cyanomethanol
CH3NCO methylisocyante
NH2COOH Carbamic acid
NH2COOH Carbamic acid
CH3NO2 Methane, nitro-
H3CO3+ carbonic acid, protonated
C2H2N2O Furazan
C3H2O2 Propiolic acid
CHOOCHO diformyl ether
CF3CHO trifluoroacetaldehyde
CF3COO- trifluoro acetate anion
CF3COF trifluoroacetyl fluoride
H3AlO3 Aluminum hydroxide
SiH3NH2 Silane, amino
CF3PH2 phosphine, (trifluoromethyl)-
PF3CH2 phosphorane, trifluoromethylene-
PF6 Hexafluorophosphate neutral
PF6- Hexafluorophosphate ion
CH3SH2+ protonated methylsulfide
C2H4S Thiirane
HSCH2SH Methanedithiol
CH3SSH Hydrogen methyl disulfide
H2SO4 Sulfuric acid
SF6 Sulfur Hexafluoride
CH2CH2Cl 2-chloroethyl radical
CH2ClCHO chloroacetaldehyde
CH2ClCCCl 1,3-dichloropropyne
CHCl2CCH 3,3-dichloropropyne
CHCl2CHO dichloroacetaldehyde
CHCl2CHO dichloroacetaldehyde
CCl3CHO trichloroacetaldehyde
SF5Cl sulfur chloropentafluoride
H2SeO4 Selenic acid
SeF6 Selenium hexafluoride
B2H6 Diborane
B2H6+ Diborane cation
C2H6 Ethane
C2H6+ ethane cation
C2H6 Ethane
C2H6+ ethane cation
C3H5 Allyl radical
C3H5 Allyl radical
C3H5+ Allyl cation
CH3CHCH 1-propenyl radical
C4H4 cyclobutadiene
C6H2 hexatriyne
BH3NH3 borane ammonia
CH3NH3+ protonated methylamine
NH3NH3 Ammonia Dimer
NH3NH3 Ammonia Dimer
CH3CHNH ethanimine
NH2CCNH2 Diaminoacetylene
NH2CH2CN Aminoacetonitrile
C3H3N2- imidizolyl anion
C3H3N2 imidazolyl radical
C4H2N2 Fumaronitrile
CH(CN)3 tricyanomethane
HN=C=C(CN)2 Dicyanoketenimine
CH3OCH2 methoxymethyl radical
CH3CH2O Ethoxy radical
CH2CH2OH 2-hydroxy ethyl radical
CH3CHOH+ acetaldehyde, protonated
CH3CHOH 1-hydroxy-ethyl radical
CH2CHCHO Acrolein
CH2CHCHO Acrolein
NH2COOH2+ Carbamic acid, O-protonated
NH3COOH+ protonated Carbamic acid
C3H3NO Isoxazole
C3H3NO Oxazole
C3H2O3 vinylene carbonate
C2H2O4 Oxalic Acid
CH3CHF2 Ethane, 1,1-difluoro-
C2H4F2 1,2-difluoroethane
C2H4F2 1,2-difluoroethane
CHF2CH2F Ethane, 1,1,2-trifluoro
CHF2CH2F Ethane, 1,1,2-trifluoro
NH3BF3 Amminetrifluoroboron
CHF2CHF2 1,1,2,2-tetrafluoroethane
CF3COOH trifluoroacetic acid
C4F4 tetrafluorcyclobutadiene
C4F4 tetrafluorcyclobutadiene
CF3CHF2 pentafluoroethane
Al2H6 dialane
Si2H6 disilane
SiH3CCl3 (trichloromethyl)silane
BH3PH3 borane phosphine
CH3PH3+ methyl phosphine, protonated
H3PO4 Phosphoric Acid
C3H3NS Thiazole
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
CHCl2CHCl2 Ethane, 1,1,2,2-tetrachloro-
CHFClCHFCl 1,2-dichloro-1,2-difluoroethane RR
CF3CH2Cl 2,2,2-Trifluoroethyl chloride
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane
CH2ClCCl3 1,1,1,2-tetrachloroethane
CHFClCHClF ethane, 1,2-dichloro-1,2-difluoro-
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi-
CF3CF2Cl pentafluorochloroethane
CF2ClCF2Cl 1,2-Dichloro-1,1,2,2-tetrafluoroethane
C2Cl6 hexachloroethane
Ga2H6 digallane
GeH3CH3 methyl germane
C2H5Br Ethyl bromide
CH2BrCH2Br Ethane, 1,2-dibromo-
CH2BrCH2Cl 1-bromo-2-chloroethane
CH2BrCH2Br Ethane, 1,2-dibromo-
CH2BrCH2Cl 1-bromo-2-chloroethane
CH3CBr3 1,1,1-tribromoethane
C2H5I Ethyl iodide
C2H7+ Ethane, protonated
CH2CHCH3 Propene
C3H6 Cyclopropane
C5H4 pentatetraene
N2H7+ ammonia ammonium dimer
C2H5NH+ Protonated Aziridine
NH2CH2NH2 diaminomethane
C2H5CN ethyl cyanide
CH5N3 Guanidine
C4H4N- pyrrolide anion
C4H4N pyrrolide radical
C3H4N2 1H-Imidazole
C3H4N2 4H-Imidazole
C3H4N2 2H-Imidazole
C(CN)4 tetracyanomethane
CH3COCH2 Acetonyl radical
HCONHCH3 N-methylformamide
CH3CHNOH Acetaldoxime
HCONHCH3 N-methylformamide
CH3C(OH)=NH Ethaninidic acid
C2H5OO ethylperoxy radical
CH5N2O+ urea, N-protonated
H2NCOHNH2+ urea, protonated
CH3COCCH 3-butyn-2-one
HOCHCCHOH allenediol
C3H4O2 Methyl glyoxal
C2H4O3 1,2,3-trioxolane
HOCH2COOH Hydroxyacetic acid
CH2CHCH2F Allyl Fluoride
CH2CHCH2F Allyl Fluoride
CH2FCH2OH 2-fluoroethanol
C3F6 hexafluoropropene
CH3SCH3+ dimethyl sulfide cation
CH3CH2SH ethanethiol
CH3CH2SH ethanethiol
CH3SCH3 Dimethyl sulfide
CH3CSNH2 Ethanethioamide
CH2ClCH2OH 2-Chloroethanol
C4H3ClO Furan, 2-chloro
C3Cl3N3 1,3,5-Triazine, 2,4,6-trichloro-
CH3SeCH3 dimethylselenide
C4H4Se selenophene
CH3CHCH3+ Isopropyl cation
CH3CHCH3 Isopropyl radical
C3H7 n-Propyl radical
CHCCH2CH3 1-Butyne
C4H6 Bicyclo[1.1.0]butane
CH2CHCHCH2 1,3-Butadiene
C5H5 cyclopentadienyl radical
C5H5- cylopentadienyl anion
H2NCHCHNH2 diaminoethylene
CH3NNCH3 (E)-1,2-Dimethyldiazene
CH3NNCH3 (Z)-1,2-Dimethyldiazene
CH6N3+ guanidinium
CH6N3+ guanidinium
C4H5N Pyrrole
C6N4 Tetracyanoethylene
C3H6O Oxetane
C3H5OH Cyclopropanol
C3H6O Oxetane
CH3COCH3- acetone anion
C3H6O Acetone enol
CH3CH2CHO Propanal
CH3OCH2CN Methoxyacetonitrile
CH3OCH2CN Methoxyacetonitrile
C2H4CO3 Ethylene carbonate
C2H4CO3 Ethylene carbonate
C4F6 perfluorobutadiene
CH3PHCH3 dimethylphosphine
CH3CSCH3 Thioacetone
CH3SO2NH2 methanesulfonamide
C2H4N2S2 Ethanedithioamide
CH2ClCH2OH2+ 2-chloroethanol, protonated
CH2CClCHCH2 1,3-Butadiene, 2-chloro-
C3H8 Propane
CH3CHCHCH2 methylallyl radical
C5H6 Propellane
C6H5- phenyl anion
(CH3)2NH2+ dimethylammonium cation
CH3CH2NH3+ ethylamine, protonated
CH7N3 triaminomethane
C4H6N+ pyrrole, alpha-protonated
C4H6N+ pyrrole, protonated
C4H6N+ pyrrole, beta-protonated
HOCH2CH2NH2 monoethanolamine
CH2CHOCHCH2 Vinyl ether
HCOOC2H5 Ethyl formate
CH3CH2COOH Propanoic Acid
C2H5NO3 Nitric acid, ethyl ester
CH3CHFCH3 2-Fluoropropane
CH2FCH2CH3 1-Fluoropropane
CH2FCH2CH2F 1,3-difluoropropane
Si3H8 trisilane
CH2CHSCHCH2 Divinyl sulfide
C2H6O2S Dimethyl sulfone
CH3CHClCH3 Propane, 2-chloro-
CH3CHBrCH3 i-propyl bromide
CH3CH2CH2Br n-propyl bromide
CH2CHCH2CH3 1-Butene
C4H8 methylcyclopropane
C4H8 cyclobutane
C5H7 cyclopentenyl radical
C6H6 Prismane
C6H6 Trimethylenecycopropane
C6H6 1,2,4,5-Hexatetraene
C6H6 Benzene
C6H6 Benzvalene
C6H6 Hexa-1,5-diene-3-yne
CH3CH2CH2CN Butanenitrile
CH3CH(CH3)CN Propanenitrile, 2-methyl-
C5H6N+ Pyridinium
C3H7OH 1-Propanol
CH3OC2H5 Ethane, methoxy-
C5H6O Pentadienal
C5H6O 3-Methylfuran
C5H6O 2-methylfuran
C4H6O2 γ–Butyrolactone
C4H6O2 Crotonic Acid
C3H6O3 1,3,5-Trioxane
C3H3N3O3 cyanuric acid
C3H6S3 1,3,5-Trithiane
CH2ClCHCHCH3 2-Butene, 1-chloro-
CH2ClCHCHCH3 2-Butene, 1-chloro-
C6H4Cl2 1,4-dichlorobenzene
C5H8 Bicyclo[1.1.1]pentane
C5H8 Ethenylcyclopropane
C5H8 1-pentyne
C5H8 1,3-Pentadiene, (Z)-
C6H7+ benzene, protonated
NH2CH2CH2CH3 1-Propanamine
C4H7NO Ethoxyacetonitrile
C3H7ONO Propyl nitrite
C6H6O 2,5-Cyclohexadienone
C6H5NO nitrosobenzene
N(SiH3)3 trisilylamine
P(CH3)3 trimethylphosphine
As(CH3)3 trimethyl arsine
B4H10 Tetraborane(10)
CH3CH2CH2CH3 Butane
C8H6 Calicene
C6H8 (E)-hexa-2,3,4-triene
C7H7+ cycloheptatrienyl cation
C8H6 benzocyclobutadiene
C3H7NH3+ n-propylamine, protonated
C5H8O Methyl cyclopropyl ketone
C5H8O Cyclopentanone
NH(CH3)CONH(CH3) Urea, N,N'-dimethyl-
C4H8O2 Ethyl acetate
C6H5CHO benzaldehyde
C4H10O 1-Butanol
C4H10O Methyl propyl ether
C4H9SH 1-Butanethiol
C(CH3)3SH 2-Propanethiol, 2-methyl-
C6H10 1,5-Hexadiene
C6H10 3-Hexyne
NH(C2H5)2 diethylamine
C5H10O 3-Pentanone
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