CCCBDB List of Species with completed calculations

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - Bad Calculations
    - Bad moment of inertia
  - Tutorials and Explanations
    - Angle formulas
- Vibrations
  - Experimental
    - Vibrational frequencies
  - Calculated
    - Frequencies
  - Scale factors
- Reactions
- Entropies
- Ions
  - List Ions
  - Energy
    - Calculated Ionization Energy
    - Compare Ionzation energy
  - Electron Affinity
    - Calculated Electron affinity
    - Compare Electron affinity
  - Proton Affinity
    - Calculated Proton affinity
    - Compare Proton affinity
  - Ionization changes point group
Experimental
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

List of which calculations are completed at ROMP2 /cc-pVTZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
4	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
5	He	Helium atom
6	He^-	Helium atom anion	²S	K_h
7	He⁺	Helium atom cation	²S	K_h
8	HeH⁺	Helium hydride cation	¹Σ	C_∞v
9	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
10	Li	Lithium atom	²S	K_h
11	Li⁺	Lithium atom cation	¹S	K_h
12	Na	Sodium atom	²S	K_h
13	Na^-	Sodium atom anion	¹S	K_h
14	LiH⁺	lithium hydride cation	²Σ	C_∞v
15	NaH⁺	sodium hydride cation	²Σ	C_∞v
16	Be⁺	Beryllium atom cation	²S	K_h
17	Mg^-	Magnesium atom anion	²P	K_h
18	Mg⁺	Magnesium atom cation	²S	K_h
19	BeH	beryllium monohydride	²Σ	C_∞v
20	MgH	magnesium monohydride	²Σ	C_∞v
21	TiH	Titanium monohydride	⁴Φ	C_∞v
22	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
23	BeH₂⁺	Beryllium dihydride cation
24	B	Boron atom	²P	K_h
25	B	Boron atom	⁴P	K_h
26	B⁺	Boron atom cation	¹S	K_h
27	Al	Aluminum atom	²P	K_h
28	Al^-	Aluminum atom anion	³P	K_h
29	Al⁺	Aluminum atom cation	¹S	K_h
30	Sc	Scandium atom	²D	K_h
31	Sc⁺	Scandium cation	³D	K_h
32	Ga	Gallium atom	²P
33	Ga^-	Gallium atom anion	³P	O_h
34	Ga⁺	Gallium atom cation	¹S
35	BH	Boron monohydride	³Π	C_∞v
36	BH^-	boron monohydride anion	⁴Σ	C_∞v
37	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
38	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
39	BH₂^-	boron dihydride anion	³B₁	C_2v
40	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
41	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
42	BH₃⁺	boron trihydride cation	²E^'	D_3h
43	BH₃⁺	boron trihydride cation	²B₂	C_2v
44	BH₃⁺	boron trihydride cation		C_2v
45	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
46	AlH₃^-	aluminum trihydride anion		C_3v
47	AlH₃⁺	aluminum trihydride cation	²E	D_3h
48	ScH₃	Scandium trihydride	¹A₁	C_3v
49	BH₄	borohydride	²B₂	C_2v
50	BH₄^-	borohydride anion	¹A₁	T_d
51	C	Carbon atom	³P₀	K_h
52	C^-	Carbon atom anion	²D	K_h
53	C⁺	Carbon atom cation	²P	K_h
54	Si	Silicon atom	³P	K_h
55	Si^-	Silicon atom anion	⁴S	K_h
56	Si⁺	Silicon atom cation	²P	K_h
57	Ge	Germanium atom	³P	K_h
58	Ge^-	Germanium anion	⁴S	K_h
59	CH	Methylidyne	²Π_1/2	C_∞v
60	SiH	Silylidyne	²Π	C_∞v
61	SiH^-	silicon monohydride anion	³Σ	C_∞v
62	GeH	germylidene	²Π	C_∞v
63	CH₂	Methylene	³B₁	C_2v
64	CH₂	Methylene	³Σ_G	D_∞h
65	CH₂^-	methylene anion	²B₁	C_2v
66	CH₂⁺	methylene cation	²A₁	C_2v
67	CH₂⁺	methylene cation	²Π	D_∞h
68	SiH₂	silicon dihydride	³B₁	C_2v
69	SiH₂^-	silicon dihydride anion	²B₁	C_2v
70	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
71	GeH₂	germylene	¹A₁	C_2v
72	GeH₂^-	germylene anion	²B₁	C_2v
73	CH₃	Methyl radical	²A₁	D_3h
74	SiH₃	Silyl radical	²A₁	C_3v
75	SiH₃^-	Silyl anion	¹A₁	C_3v
76	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
77	GeH₃	Germyl radical	²A₁	C_3v
78	GeH₃⁺	germyl cation	¹A₁^'	D_3h
79	N	Nitrogen atom	⁴S	K_h
80	N	Nitrogen atom	²D	K_h
81	N^-	Nitrogen atom anion	³S	K_h
82	N⁺	Nitrogen atom cation	³P	K_h
83	P	Phosphorus atom	⁴S	K_h
84	P^-	Phosphorus atom anion	³P	K_h
85	P⁺	Phosphorus atom cation	³P	K_h
86	V	Vanadium atom	⁴F	K_h
87	V⁺	Vanadium atom cation	⁵D	K_h
88	As	Arsenic atomic	⁴S	K_h
89	As^-	Arsenic anion	³P	K_h
90	PH	phosphorus monohydride	³Σ^-	C_∞v
91	AsH	Arsenic monohydride	³Σ	C_∞v
92	NH₂	Amino radical	²B₁	C_2v
93	NH₂⁺	Amino cation	³B₁	C_2v
94	PH₂^-	Phosphino anion	¹A₁	C_2v
95	PH₂⁺	Phosphino cation	¹A₁	C_2v
96	AsH₂	Arsenic dihydride	²A₁	C_2v
97	NH₃^-	Ammonia anion	²A₁	C_3v
98	NH₃⁺	ammonia cation	²A₂^"	D_3h
99	PH₃⁺	Phosphine cation	²A₁	C_3v
100	AsH₃⁺	Arsine cation	²A₁	C_3v
101	NH₄	Ammonium radical
102	PH₄	Phosphoranyl radical
103	O	Oxygen atom	³S	K_h
104	O^-	Oxygen atom anion	²P	K_h
105	O⁺	Oxygen atom cation	⁴S	K_h
106	S	Sulfur atom	³P	K_h
107	S^-	Sulfur atom anion	²P	K_h
108	S⁺	Sulfur atom cation	⁴S	K_h
109	Se	Selenium atom	³P	K_h
110	Se^-	Selenium atom anion	²P	K_h
111	Se⁺	Selenium atom cation	⁴S	K_h
112	OH	Hydroxyl radical	²Π	C_∞v
113	OH^-	hydroxide anion	¹Σ	C_∞v
114	OH⁺	hydoxyl cation	³Σ	C_∞v
115	HS	Mercapto radical	²Π	C_∞v
116	HS^-	mercapto anion	¹Σ	C_∞v
117	HS⁺	sulfur monohydride cation	³Σ	C_∞v
118	CrH	Chromium hydride	⁶Σ	C_∞v
119	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
120	HSe	Selenium monohydride	²Π	C_∞v
121	HSe⁺	selenium monohydride cation	³Σ	C_∞v
122	H₂O^-	water anion	²A₁	C_2v
123	H₂O^-	water anion	²A^'	C_s
124	H₂O⁺	water cation	²B₁	C_2v
125	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
126	H₂Se	Hydrogen selenide	¹A₁	C_2v
127	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
128	H₃S⁺	Sulfonium cation	¹A₁	C_3v
129	F	Fluorine atom	²P	K_h
130	F^-	Fluorine atom anion	¹S	K_h
131	F⁺	Fluorine atom cation	³S	K_h
132	F⁺	Fluorine atom cation	¹D	K_h
133	Cl	Chlorine atom	²P	K_h
134	Cl^-	Chlorine atom anion	¹S	K_h
135	Cl⁺	Chlorine atom cation	³P	K_h
136	Cl⁺	Chlorine atom cation	¹D	K_h
137	Br	Bromine atom	²P	K_h
138	Br^-	Bromine atom anion	¹S	K_h
139	Br⁺	Bromine atom cation	³P	K_h
140	HF^-	hydrogen fluoride anion	²Σ	C_∞v
141	HF⁺	hydrogen fluoride cation	²Π	C_∞v
142	HCl^-	hydrogen chloride anion	²Σ	C_∞v
143	HCl⁺	hydrogen chloride cation	²Π	C_∞v
144	HBr^-	hydrogen bromide anion	²Σ	C_∞v
145	HBr⁺	hydrogen bromide cation	²Π	C_∞v
146	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
147	Ne	Neon atom
148	Ne^-	Neon atom anion	²S	K_h
149	Ne⁺	Neon atom cation	²P	K_h
150	Ar^-	Argon atom anion	²S	K_h
151	Ar⁺	Argon atom cation	²P	K_h
152	Kr	Krypton atom	¹S	K_h
153	Kr⁺	Krypton cation	²P	K_h
154	NeH	neon hydrogen	²Σ	C_∞v
155	ArH⁺	Argon hydride cation	¹Σ	C_∞v
156	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
157	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
158	LiBe	Lithium Beryllium	²Σ	C_∞v
159	LiMg	Lithium magnesium	²Σ	C_∞v
160	NaBe	Sodium Beryllium	²Σ	C_∞v
161	NaMg	Sodium Magnesium	²Σ	C_∞v
162	Be₂	Beryllium diatomic	³Π_g	D_∞h
163	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
164	LiB	Lithium boride	³Π	C_∞v
165	NaAl	Sodium aluminum	¹Σ	C_∞v
166	BeB	Beryllium monoboride	²Π	C_∞v
167	B₂	Boron diatomic	³Σ_g	D_∞h
168	BAl	Boron Aluminum	³Σ	C_∞v
169	BGa	Boron Gallium	³Σ	C_∞v
170	AlGa	Aluminum Gallium	³Σ	C_∞v
171	Ga₂	Gallium diatomic	³P_iu
172	HBBH	Diborane(2)	³Σ_G	D_∞h
173	B₂H₆⁺	Diborane cation
174	LiC	Lithium Carbide	⁴Σ	C_∞v
175	BeC	Beryllium Carbide	³Σ^-	C_∞v
176	BeC	Beryllium Carbide
177	CaC	Calcium monocarbide
178	BC	boron monocarbide	⁴Σ^-	C_∞v
179	BC^-	boron monocarbide anion	³Π_u	C_∞v
180	AlC	Aluminum carbide	⁴Σ	C_∞v
181	BSi	Boron silicide	⁴Σ	C_∞v
182	BSi	Boron silicide	²Σ	C_∞v
183	C₂	Carbon diatomic	³Π_u	D_∞h
184	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
185	SiC	silicon monocarbide	³Σ	C_∞v
186	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
187	SiC⁺	silicon monocarbide cation	²Π	C_∞v
188	GeC	Germanium monocarbide	¹Σ	C_∞v
189	SiGe	Silicon Germanium
190	Ge₂	Germanium diatomic	³Σ_g	D_∞h
191	C₂H	Ethynyl radical	²Σ	C_∞v
192	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
193	CCH₂	vinylidene	³B₂	C_2v
194	H₂CC^-	vinylidene anion
195	HCCH^-	acetylene anion
196	HCCH^-	acetylene anion
197	C₂H₃	vinyl	²A^'	C_s
198	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
199	C₂H₄^-	Ethylene anion	²B_2g	D_2h
200	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
201	C₂H₄⁺	Ethylene cation	²B₃	D₂
202	CH₃CH	methylmethylene	³A^"	C_s
203	C₂H₅	Ethyl radical	²A^'	C_s
204	LiN	Lithium Nitride	³Σ	C_∞v
205	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
206	LiP	Lithium monophosphide
207	BeN	Beryllium mononitride	⁴Σ	C_∞v
208	BeN	Beryllium mononitride	²Π	C_∞v
209	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
210	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
211	MgN	Magnesium Nitride
212	MgN	Magnesium Nitride
213	BP	Boron monophosphide	³Π	C_∞v
214	AlP	Aluminum monophosphide	³Σ	C_∞v
215	AlP	Aluminum monophosphide	³Π	C_∞v
216	GaN	Gallium mononitride	³Π	C_∞v
217	GaP	Gallium monophosphide	³Σ	C_∞v
218	GaAs	Gallium arsenide	³Π
219	GaAs	Gallium arsenide	¹Σ
220	BN	boron nitride	³Π	C_∞v
221	CN	Cyano radical	²Σ	C_∞v
222	SiP	Silicon monophosphide	²Π	C_∞v
223	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
224	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
225	N₂	Nitrogen diatomic
226	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
227	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
228	HNB	hydrogen nitrogen boron	²Σ	C_∞v
229	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
230	HNC⁺	hydrogen isocyanide cation
231	HCP⁺	Phosphaethyne cation
232	CNH₂	Aminomethylidyne radical	²B₂	C_2v
233	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
234	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
235	HCNH	methyleneazane	²A^'	CS cis
236	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
237	CH₂NH⁺	Methanimine cation
238	CHNH₂⁺	Aminocarbene cation
239	N₂H₄⁺	hydrazine cation	²A_G	C_2h
240	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
241	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
242	LiO	lithium oxide	²Σ	C_∞v
243	LiO^-	lithium oxide anion	¹Σ	C_∞v
244	LiO^-	lithium oxide anion	³Σ	C_∞v
245	LiO⁺	lithium oxide cation	³Σ	C_∞v
246	LiS	Lithium monosulfide	²Π	C_∞v
247	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
248	NaO	sodium monoxide	²Σ	C_∞v
249	NaS	Sodium sulfide	²Π	C_∞v
250	LiSe	Lithium monoselenide
251	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
252	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
253	BO	boron monoxide	²Σ	C_∞v
254	BO^-	boron monoxide anion	¹Σ	C_∞v
255	ScO	Scandium monoxide	²Σ	C_∞v
256	GaO	Gallium monoxide	²Σ	C_∞v
257	GaS	Gallium monosulfide
258	CO	Carbon monoxide	³Π	C_∞v
259	CO^-	carbon monoxide anion	²Π	C_∞v
260	CO⁺	carbon monoxide cation	²Σ	C_∞v
261	TiO	Titanium monoxide	³Δ	C_∞v
262	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
263	SiSe⁺	Silicon Monoselenide cation
264	NO	Nitric oxide	²Π	C_∞v
265	NO^-	nitric oxide anion	³Σ	C_∞v
266	NS	Mononitrogen monosulfide	²Π	C_∞v
267	NS^-	nitrogen sulfide anion	³Σ	C_∞v
268	PO	Phosphorus monoxide	²Π	C_∞v
269	PS	phosphorus sulfide	²Σ	C_∞v
270	VO	Vanadium monoxide	⁴Σ^-
271	AsO	Arsenic monoxide	²Π	C_∞v
272	NSe	Nitrogen monoselenide	²Π	C_∞v
273	AsS	Arsenic monosulfide	²Π	C_∞v
274	PSe	Phosphorus monoselenide	²Π	C_∞v
275	AsSe	Arsenic monoselenide	²Π	C_∞v
276	O₂	Oxygen diatomic	³Σ_g	D_∞h
277	O₂^-	oxygen diatomic anion	²Π	D_∞h
278	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
279	SO	Sulfur monoxide	³Σ	C_∞v
280	SO	Sulfur monoxide	¹Σ	C_∞v
281	SO⁺	sulfur monoxide cation	²Π	C_∞v
282	S₂	Sulfur diatomic	³Σ_g	D_∞h
283	SeO	Selenium monoxide	³Σ	C_∞v
284	Se₂	Selenium diatomic	³Σ_g	D_∞h
285	BeOH	beryllium monohydroxide	²A^'	C_s
286	COH	Hydroxymethylidyne
287	HCO	Formyl radical	²A^'	C_s
288	HCO^-	formyl anion	¹A^'	C_s
289	HCO⁺	Formyl cation	¹Σ	C_∞v
290	HCS⁺	Thioformyl cation	¹Σ	C_∞v
291	HNO	Nitrosyl hydride	¹A^'	C_s
292	HNO^-	Nitrosyl hydride anion	²A^"	C_s
293	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
294	NOH	Hydroxyimidogen	³A^"	C_s
295	NOH⁺	O-protonated nitric oxide	²A^'	C_s
296	HNS^-	Sulfur imide anion	²A	C_s
297	HO₂	Hydroperoxy radical	²A^"	C_s
298	HO₂^-	Hydroperoxy anion	¹A^'	C_s
299	HO₂⁺	Hydroperoxy cation	³A^"	C_s
300	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
301	SOH	Sulfur Hydroxide
302	SOH⁺	Sulfur Monoxide, protonated
303	HS₂	Thiosulfeno radical	²A^"	C_s
304	H₂CO^-	formaldehyde anion	²A^'	C_s
305	H₂CO^-	formaldehyde anion
306	H₂CO⁺	formaldehyde cation	²B₂	C_2v
307	H₂CS^-	thioformaldehyde anion
308	H₂CS^-	thioformaldehyde anion
309	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
310	H₂NO	nitroxide	²B₁	C_2v
311	H₂NO	nitroxide	²A^'	C_s
312	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
313	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
314	CH₂OH	Hydroxymethyl radical	²A	C₁
315	CH₃O⁺	Methoxy cation	³A₁	C_3v
316	NH₂OH⁺	Hydroxylamine cation
317	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
318	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
319	CH₃SH⁺	Methanethiol cation	²A^"	C_s
320	NH₂OH₂⁺	protonated hydroxylamine
321	NH₃OH⁺	N-protonated hydroxylamine
322	NaF⁺	sodium fluoride cation	²Σ	C_∞v
323	LiF^-	lithium fluoride anion	²Σ	C_∞v
324	LiF⁺	lithium fluoride cation	²Π	C_∞v
325	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
326	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
327	TiCl	Titanium Monochloride	⁴Σ	C_∞v
328	ZnF	Zinc monofluoride	²Σ	C_∞v
329	CaBr	Calcium monobromide
330	GaF	Gallium monofluoride	¹Σ	C_∞v
331	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
332	GaCl	Gallium monochloride	¹Σ_G	C_∞v
333	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
334	CF	Fluoromethylidyne	²Π	C_∞v
335	SiF	silicon monofluoride	²Π	C_∞v
336	SiF^-	silicon monofluoride anion	³Σ	C_∞v
337	SiCl	Clorosilylidyne	²Π	C_∞v
338	CBr	Carbon monobromide	²Π	C_∞v
339	GeF	Germanium monofluoride	²Π	C_∞v
340	GeCl	Germanium monochloride	²Π	C_∞v
341	SiBr	Silicon monobromide	²Π	C_∞v
342	SiBr⁺	Silicon monobromide cation
343	NCl	nitrogen monochloride	³Σ	C_∞v
344	NCl^-	nitrogen monochloride anion	²Π	C_∞v
345	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
346	AsF	Arsenic monofluoride	³Σ	C_∞v
347	NBr	nitrogen monobromide	³Σ^-	C_∞v
348	AsCl	Arsenic monochloride	³Σ	C_∞v
349	PBr	Phosphorus monobromide
350	FO	Oxygen monofluoride	²Π	C_∞v
351	ClO	Monochlorine monoxide	²Π	C_∞v
352	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
353	SF	Monosulfur monofluoride	²Π	C_∞v
354	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
355	SCl	sulfur monochloride	²Π	C_∞v
356	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
357	BrO	Bromine monoxide	²Π	C_∞v
358	BrO⁺	Bromine monoxide cation
359	SeF	Selenium monofluoride	²Π	C_∞v
360	SBr	Sulfur monobromide radical
361	SBr⁺	Sulfur monobromide cation
362	SeCl	Selenium monochloride	²Π	C_∞v
363	SeBr	Selenium monobromide
364	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
365	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
366	ClF⁺	clorine monofluoride cation	²Π	C_∞v
367	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
368	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
369	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
370	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
371	HCF	Fluoromethylene	³A^"	C_s
372	HCCl	Chloromethylene	³A^"	C_s
373	CHBr	bromomethylene	³A^"	C_s
374	HOCl⁺	hypochlorous acid cation
375	HOBr⁺	Hypobromous acid cation	²A^"	C_s
376	CH₂Br	bromomethyl radical	²A^'	C_s
377	CH₂Br	bromomethyl radical
378	CH₂F	fluoromethyl radical	²A	C_s
379	CH₂Cl	chloromethyl radical	²A^'	C_s
380	CH₂Cl	chloromethyl radical	²B₁	C_2v
381	CH₃F⁺	methyl fluoride cation
382	CH₃Cl⁺	Methyl chloride cation
383	CH₃Br	methyl bromide	¹A₁	C_3v
384	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
385	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
386	Li₃	Lithium trimer	²B₂	C_2v
387	C₃	carbon trimer	¹A₁	C_2v
388	C₃H₃	cyclopropenyl radical	²A^'	C_s
389	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
390	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
391	CH₃CHCH	1-propenyl radical	²A^'	C_s
392	C₃H₇	n-Propyl radical	²A^"	C₁
393	CH₃CHCH₃	Isopropyl radical	²A	C₂
394	LiCN	lithium cyanide	¹Σ	C*V LiCN
395	ZnCN	Zinc monocyanide	²Σ	C_∞v
396	ZnNC	Zinc isocyanide	²Σ	C_∞v
397	CNN	Diazocarbene
398	NCN	Cyanoimidogen	³Σ_g	D_∞h
399	N₃	azide radical	²Π_g	D_∞h
400	N₃⁺	azide cation	³Σ_g	D_∞h
401	N₃⁺	azide cation	³Σ	C_∞v
402	HCCN	cyanomethylene	³A^"	C_s
403	HCCN	cyanomethylene
404	HN₃	hydrogen azide	¹A^'	C_s
405	HN₃⁺	Hydrazoic acid cation
406	CH₃CN^-	acetonitrile anion	²E	C_3v
407	CH₃CN^-	acetonitrile anion	²A^'	C_s
408	HCNCH₂⁺	2H-Azirine cation
409	CH₂CHNH	vinylazine	²A^"	CS cis
410	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
411	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
412	LiO₂	Lithium dioxide
413	NaO₂	Sodium superoxide
414	CCO	Dicarbon monoxide	³Σ	C_∞v
415	NCO	isocyanato radical	²Π	C_∞v
416	SCN	thiocyanato radical	²Π	C_∞v
417	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
418	N₂O^-	Nitrous oxide anion	²A^'	C_s
419	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
420	CO₂^-	Carbon dioxide anion	²A₁	C_2v
421	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
422	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
423	CS₂^-	Carbon disulfide anion	²A₁	C_2v
424	NO₂	Nitrogen dioxide	²A₁	C_2v
425	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
426	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
427	NSO	sulfinyl amidogen
428	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
429	SNO	Nitrogen oxide sulfide
430	AsO₂	Aresenic dioxide	²A₁	C_2v
431	O₃^-	Ozone anion	²B₁	C_2v
432	O₃⁺	Ozone cation	²A₁	C_2v
433	SO₂	Sulfur dioxide	¹A₁	C_2v
434	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
435	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
436	S₃^-	Sulfur trimer anion	²B₁	C_2v
437	S₃⁺	Sulfur trimer cation	²B₂	C_2v
438	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
439	HCCO	ketenyl radical	²Π	C_∞v
440	HCCO	ketenyl radical	²A^"	C_s
441	HCOO	formate neutral radical	²A^'	C_s
442	HOCO	Hydrocarboxyl radical	¹A^'	cis
443	HOCO	Hydrocarboxyl radical	¹A^'	trans
444	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
445	HNO₂⁺	nitrous acid cation	²A^'	C_s
446	CH₂CO⁺	Ketene cation	²B₁	C_2v
447	Be(OH)₂	Beryllium hydroxide
448	CH₂CHO	Vinyloxy radical	²A^"	C_s
449	CH₂OOH	CH2OOH radical	²A	C₁
450	C₂H₄O⁺	ethylene oxide cation
451	CH₃CHO⁺	acetaldehyde cation
452	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
453	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
454	CH₃CH₂O	Ethoxy radical	²A^'	C_s
455	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
456	CH₃OCH₂	methoxymethyl radical	²A	C₁
457	CH₃SCH₃⁺	dimethyl sulfide cation
458	CuF₂	Copper difluoride	²Π_g	D_∞h
459	FCO	Carbonyl fluoride	²A^'	C_s
460	ClCO	carbonyl monochloride	²A^'	C_s
461	BF₂	Boron difluoride radical	²A₁	C_2v
462	CF₂	Difluoromethylene	³B₁	C_2v
463	CF₂^-	Difluoromethylene anion	²B₁	C_2v
464	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
465	SiF₂	Silicon difluoride	³B₁	C_2v
466	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
467	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
468	CBr₂	dibromomethylene	³B₁	C_2v
469	FOO⁺	Fluorine dioxide cation
470	ClOO⁺	chloroperoxy cation	¹A^'	C_s
471	OClO	Chlorine dioxide	²B₁	D_∞h
472	OClO^-	Chlorine dioxide anion	¹A^'	C_s
473	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
474	ClSO	Sulfur chloride oxide	²A^"	C_s
475	BrOO	Bromine dioxide
476	OBrO	Bromine dioxide radical	²B₁	C_2v
477	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
478	PF₂	Phosphorus difluoride
479	SF₂^-	sulfur difluoride anion	²A^'	C_s
480	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
481	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
482	HFCO⁺	formyl fluoride cation	²A^'	C_s
483	CHCl₂	dichloromethyl radical	²B₁	C_2v
484	CHCl₂	dichloromethyl radical	²A^'	C_s
485	CHF₂	difluoromethyl radical	²A	C_s
486	CHFCl	Chlorofluoromethyl radical
487	CHBr₂	dibromomethyl radical
488	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
489	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
490	CHClCH₃	1-chloroethyl radical	²A	C₁
491	C₄	Carbon tetramer	³Σ_g	D_∞h
492	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
493	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
494	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
495	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
496	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
497	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
498	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
499	HCO₃^-	bicarbonate anion
500	HSO₃	Hydroxysulfonyl radical	²A	C₁

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Be⁺

Beryllium atom cation

²S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

³B₁

C_2v

SiH₂^-

silicon dihydride anion

²B₁

C_2v

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃^-

Silyl anion

¹A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

Nitrogen atom

⁴S

K_h

Nitrogen atom

²D

K_h

N^-

Nitrogen atom anion

³S

K_h

N⁺

Nitrogen atom cation

³P

K_h

Phosphorus atom

⁴S

K_h

P^-

Phosphorus atom anion

³P

K_h

P⁺

Phosphorus atom cation

³P

K_h

Vanadium atom

⁴F

K_h

V⁺

Vanadium atom cation

⁵D

K_h

Arsenic atomic

⁴S

K_h

As^-

Arsenic anion

³P

K_h

phosphorus monohydride

³Σ^-

C_∞v

AsH

Arsenic monohydride

³Σ

C_∞v

NH₂

Amino radical

²B₁

C_2v

NH₂⁺

Amino cation

³B₁

C_2v

PH₂^-

Phosphino anion

¹A₁

C_2v

PH₂⁺

Phosphino cation

¹A₁

C_2v

AsH₂

Arsenic dihydride

²A₁

C_2v

NH₃^-

Ammonia anion

²A₁

C_3v

NH₃⁺

ammonia cation

²A₂^"

D_3h

PH₃⁺

Phosphine cation

²A₁

C_3v

100

AsH₃⁺

Arsine cation

²A₁

C_3v

101

NH₄

Ammonium radical

102

PH₄

Phosphoranyl radical

103

Oxygen atom

³S

K_h

104

O^-

Oxygen atom anion

²P

K_h

105

O⁺

Oxygen atom cation

⁴S

K_h

106

Sulfur atom

³P

K_h

107

S^-

Sulfur atom anion

²P

K_h

108

S⁺

Sulfur atom cation

⁴S

K_h

109

Selenium atom

³P

K_h

110

Se^-

Selenium atom anion

²P

K_h

111

Se⁺

Selenium atom cation

⁴S

K_h

112

Hydroxyl radical

²Π

C_∞v

113

OH^-

hydroxide anion

¹Σ

C_∞v

114

OH⁺

hydoxyl cation

³Σ

C_∞v

115

Mercapto radical

²Π

C_∞v

116

HS^-

mercapto anion

¹Σ

C_∞v

117

HS⁺

sulfur monohydride cation

³Σ

C_∞v

118

CrH

Chromium hydride

⁶Σ

C_∞v

119

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

120

HSe

Selenium monohydride

²Π

C_∞v

121

HSe⁺

selenium monohydride cation

³Σ

C_∞v

122

H₂O^-

water anion

²A₁

C_2v

123

H₂O^-

water anion

²A^'

C_s

124

H₂O⁺

water cation

²B₁

C_2v

125

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

126

H₂Se

Hydrogen selenide

¹A₁

C_2v

127

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

128

H₃S⁺

Sulfonium cation

¹A₁

C_3v

129

Fluorine atom

²P

K_h

130

F^-

Fluorine atom anion

¹S

K_h

131

F⁺

Fluorine atom cation

³S

K_h

132

F⁺

Fluorine atom cation

¹D

K_h

133

Chlorine atom

²P

K_h

134

Cl^-

Chlorine atom anion

¹S

K_h

135

Cl⁺

Chlorine atom cation

³P

K_h

136

Cl⁺

Chlorine atom cation

¹D

K_h

137

Bromine atom

²P

K_h

138

Br^-

Bromine atom anion

¹S

K_h

139

Br⁺

Bromine atom cation

³P

K_h

140

HF^-

hydrogen fluoride anion

²Σ

C_∞v

141

HF⁺

hydrogen fluoride cation

²Π

C_∞v

142

HCl^-

hydrogen chloride anion

²Σ

C_∞v

143

HCl⁺

hydrogen chloride cation

²Π

C_∞v

144

HBr^-

hydrogen bromide anion

²Σ

C_∞v

145

HBr⁺

hydrogen bromide cation

²Π

C_∞v

146

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

147

Neon atom

148

Ne^-

Neon atom anion

²S

K_h

149

Ne⁺

Neon atom cation

²P

K_h

150

Ar^-

Argon atom anion

²S

K_h

151

Ar⁺

Argon atom cation

²P

K_h

152

Krypton atom

¹S

K_h

153

Kr⁺

Krypton cation

²P

K_h

154

NeH

neon hydrogen

²Σ

C_∞v

155

ArH⁺

Argon hydride cation

¹Σ

C_∞v

156

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

157

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

158

LiBe

Lithium Beryllium

²Σ

C_∞v

159

LiMg

Lithium magnesium

²Σ

C_∞v

160

NaBe

Sodium Beryllium

²Σ

C_∞v

161

NaMg

Sodium Magnesium

²Σ

C_∞v

162

Be₂

Beryllium diatomic

³Π_g

D_∞h

163

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

164

LiB

Lithium boride

³Π

C_∞v

165

NaAl

Sodium aluminum

¹Σ

C_∞v

166

BeB

Beryllium monoboride

²Π

C_∞v

167

B₂

Boron diatomic

³Σ_g

D_∞h

168

BAl

Boron Aluminum

³Σ

C_∞v

169

BGa

Boron Gallium

³Σ

C_∞v

170

AlGa

Aluminum Gallium

³Σ

C_∞v

171

Ga₂

Gallium diatomic

³P_iu

172

HBBH

Diborane(2)

³Σ_G

D_∞h

173

B₂H₆⁺

Diborane cation

174

LiC

Lithium Carbide

⁴Σ

C_∞v

175

BeC

Beryllium Carbide

³Σ^-

C_∞v

176

BeC

Beryllium Carbide

177

CaC

Calcium monocarbide

178

boron monocarbide

⁴Σ^-

C_∞v

179

BC^-

boron monocarbide anion

³Π_u

C_∞v

180

AlC

Aluminum carbide

⁴Σ

C_∞v

181

BSi

Boron silicide

⁴Σ

C_∞v

182

BSi

Boron silicide

²Σ

C_∞v

183

C₂

Carbon diatomic

³Π_u

D_∞h

184

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

185

SiC

silicon monocarbide

³Σ

C_∞v

186

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

187

SiC⁺

silicon monocarbide cation

²Π

C_∞v

188

GeC

Germanium monocarbide

¹Σ

C_∞v

189

SiGe

Silicon Germanium

190

Ge₂

Germanium diatomic

³Σ_g

D_∞h

191

C₂H

Ethynyl radical

²Σ

C_∞v

192

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

193

CCH₂

vinylidene

³B₂

C_2v

194

H₂CC^-

vinylidene anion

195

HCCH^-

acetylene anion

196

HCCH^-

acetylene anion

197

C₂H₃

vinyl

²A^'

C_s

198

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

199

C₂H₄^-

Ethylene anion

²B_2g

D_2h

200

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

201

C₂H₄⁺

Ethylene cation

²B₃

D₂

202

CH₃CH

methylmethylene

³A^"

C_s

203

C₂H₅

Ethyl radical

²A^'

C_s

204

LiN

Lithium Nitride

³Σ

C_∞v

205

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

206

LiP

Lithium monophosphide

207

BeN

Beryllium mononitride

⁴Σ

C_∞v

208

BeN

Beryllium mononitride

²Π

C_∞v

209

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

210

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

211

MgN

Magnesium Nitride

212

MgN

Magnesium Nitride

213

Boron monophosphide

³Π

C_∞v

214

AlP

Aluminum monophosphide

³Σ

C_∞v

215

AlP

Aluminum monophosphide

³Π

C_∞v

216

GaN

Gallium mononitride

³Π

C_∞v

217

GaP

Gallium monophosphide

³Σ

C_∞v

218

GaAs

Gallium arsenide

³Π

219

GaAs

Gallium arsenide

¹Σ

220

boron nitride

³Π

C_∞v

221

Cyano radical

²Σ

C_∞v

222

SiP

Silicon monophosphide

²Π

C_∞v

223

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

224

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

225

N₂

Nitrogen diatomic

226

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

227

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

228

HNB

hydrogen nitrogen boron

²Σ

C_∞v

229

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

230

HNC⁺

hydrogen isocyanide cation

231

HCP⁺

Phosphaethyne cation

232

CNH₂

Aminomethylidyne radical

²B₂

C_2v

233

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

234

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

235

HCNH

methyleneazane

²A^'

CS cis

236

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

237

CH₂NH⁺

Methanimine cation

238

CHNH₂⁺

Aminocarbene cation

239

N₂H₄⁺

hydrazine cation

²A_G

C_2h

240

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

241

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

242

LiO

lithium oxide

²Σ

C_∞v

243

LiO^-

lithium oxide anion

¹Σ

C_∞v

244

LiO^-

lithium oxide anion

³Σ

C_∞v

245

LiO⁺

lithium oxide cation

³Σ

C_∞v

246

LiS

Lithium monosulfide

²Π

C_∞v

247

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

248

NaO

sodium monoxide

²Σ

C_∞v

249

NaS

Sodium sulfide

²Π

C_∞v

250

LiSe

Lithium monoselenide

251

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

252

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

253

boron monoxide

²Σ

C_∞v

254

BO^-

boron monoxide anion

¹Σ

C_∞v

255

ScO

Scandium monoxide

²Σ

C_∞v

256

GaO

Gallium monoxide

²Σ

C_∞v

257

GaS

Gallium monosulfide

258

Carbon monoxide

³Π

C_∞v

259

CO^-

carbon monoxide anion

²Π

C_∞v

260

CO⁺

carbon monoxide cation

²Σ

C_∞v

261

TiO

Titanium monoxide

³Δ

C_∞v

262

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

263

SiSe⁺

Silicon Monoselenide cation

264

Nitric oxide

²Π

C_∞v

265

NO^-

nitric oxide anion

³Σ

C_∞v

266

Mononitrogen monosulfide

²Π

C_∞v

267

NS^-

nitrogen sulfide anion

³Σ

C_∞v

268

Phosphorus monoxide

²Π

C_∞v

269

phosphorus sulfide

²Σ

C_∞v

270

Vanadium monoxide

⁴Σ^-

271

AsO

Arsenic monoxide

²Π

C_∞v

272

NSe

Nitrogen monoselenide

²Π

C_∞v

273

AsS

Arsenic monosulfide

²Π

C_∞v

274

PSe

Phosphorus monoselenide

²Π

C_∞v

275

AsSe

Arsenic monoselenide

²Π

C_∞v

276

O₂

Oxygen diatomic

³Σ_g

D_∞h

277

O₂^-

oxygen diatomic anion

²Π

D_∞h

278

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

279

Sulfur monoxide

³Σ

C_∞v

280

Sulfur monoxide

¹Σ

C_∞v

281

SO⁺

sulfur monoxide cation

²Π

C_∞v

282

S₂

Sulfur diatomic

³Σ_g

D_∞h

283

SeO

Selenium monoxide

³Σ

C_∞v

284

Se₂

Selenium diatomic

³Σ_g

D_∞h

285

BeOH

beryllium monohydroxide

²A^'

C_s

286

COH

Hydroxymethylidyne

287

HCO

Formyl radical

²A^'

C_s

288

HCO^-

formyl anion

¹A^'

C_s

289

HCO⁺

Formyl cation

¹Σ

C_∞v

290

HCS⁺

Thioformyl cation

¹Σ

C_∞v

291

HNO

Nitrosyl hydride

¹A^'

C_s

292

HNO^-

Nitrosyl hydride anion

²A^"

C_s

293

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

294

NOH

Hydroxyimidogen

³A^"

C_s

295

NOH⁺

O-protonated nitric oxide

²A^'

C_s

296

HNS^-

Sulfur imide anion

²A

C_s

297

HO₂

Hydroperoxy radical

²A^"

C_s

298

HO₂^-

Hydroperoxy anion

¹A^'

C_s

299

HO₂⁺

Hydroperoxy cation

³A^"

C_s

300

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

301

SOH

Sulfur Hydroxide

302

SOH⁺

Sulfur Monoxide, protonated

303

HS₂

Thiosulfeno radical

²A^"

C_s

304

H₂CO^-

formaldehyde anion

²A^'

C_s

305

H₂CO^-

formaldehyde anion

306

H₂CO⁺

formaldehyde cation

²B₂

C_2v

307

H₂CS^-

thioformaldehyde anion

308

H₂CS^-

thioformaldehyde anion

309

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

310

H₂NO

nitroxide

²B₁

C_2v

311

H₂NO

nitroxide

²A^'

C_s

312

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

313

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

314

CH₂OH

Hydroxymethyl radical

²A

C₁

315

CH₃O⁺

Methoxy cation

³A₁

C_3v

316

NH₂OH⁺

Hydroxylamine cation

317

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

318

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

319

CH₃SH⁺

Methanethiol cation

²A^"

C_s

320

NH₂OH₂⁺

protonated hydroxylamine

321

NH₃OH⁺

N-protonated hydroxylamine

322

NaF⁺

sodium fluoride cation

²Σ

C_∞v

323

LiF^-

lithium fluoride anion

²Σ

C_∞v

324

LiF⁺

lithium fluoride cation

²Π

C_∞v

325

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

326

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

327

TiCl

Titanium Monochloride

⁴Σ

C_∞v

328

ZnF

Zinc monofluoride

²Σ

C_∞v

329

CaBr

Calcium monobromide

330

GaF

Gallium monofluoride

¹Σ

C_∞v

331

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

332

GaCl

Gallium monochloride

¹Σ_G

C_∞v

333

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

334

Fluoromethylidyne

²Π

C_∞v

335

SiF

silicon monofluoride

²Π

C_∞v

336

SiF^-

silicon monofluoride anion

³Σ

C_∞v

337

SiCl

Clorosilylidyne

²Π

C_∞v

338

CBr

Carbon monobromide

²Π

C_∞v

339

GeF

Germanium monofluoride

²Π

C_∞v

340

GeCl

Germanium monochloride

²Π

C_∞v

341

SiBr

Silicon monobromide

²Π

C_∞v

342

SiBr⁺

Silicon monobromide cation

343

NCl

nitrogen monochloride

³Σ

C_∞v

344

NCl^-

nitrogen monochloride anion

²Π

C_∞v

345

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

346

AsF

Arsenic monofluoride

³Σ

C_∞v

347

NBr

nitrogen monobromide

³Σ^-

C_∞v

348

AsCl

Arsenic monochloride

³Σ

C_∞v

349

PBr

Phosphorus monobromide

350

Oxygen monofluoride

²Π

C_∞v

351

ClO

Monochlorine monoxide

²Π

C_∞v

352

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

353

Monosulfur monofluoride

²Π

C_∞v

354

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

355

SCl

sulfur monochloride

²Π

C_∞v

356

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

357

BrO

Bromine monoxide

²Π

C_∞v

358

BrO⁺

Bromine monoxide cation

359

SeF

Selenium monofluoride

²Π

C_∞v

360

SBr

Sulfur monobromide radical

361

SBr⁺

Sulfur monobromide cation

362

SeCl

Selenium monochloride

²Π

C_∞v

363

SeBr

Selenium monobromide

364

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

365

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

366

ClF⁺

clorine monofluoride cation

²Π

C_∞v

367

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

368

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

369

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

370

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

371

HCF

Fluoromethylene

³A^"

C_s

372

HCCl

Chloromethylene

³A^"

C_s

373

CHBr

bromomethylene

³A^"

C_s

374

HOCl⁺

hypochlorous acid cation

375

HOBr⁺

Hypobromous acid cation

²A^"

C_s

376

CH₂Br

bromomethyl radical

²A^'

C_s

377

CH₂Br

bromomethyl radical

378

CH₂F

fluoromethyl radical

²A

C_s

379

CH₂Cl

chloromethyl radical

²A^'

C_s

380

CH₂Cl

chloromethyl radical

²B₁

C_2v

381

CH₃F⁺

methyl fluoride cation

382

CH₃Cl⁺

Methyl chloride cation

383

CH₃Br

methyl bromide

¹A₁

C_3v

384

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

385

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

386

Li₃

Lithium trimer

²B₂

C_2v

387

C₃

carbon trimer

¹A₁

C_2v

388

C₃H₃

cyclopropenyl radical

²A^'

C_s

389

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

390

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

391

CH₃CHCH

1-propenyl radical

²A^'

C_s

392

C₃H₇

n-Propyl radical

²A^"

C₁

393

CH₃CHCH₃

Isopropyl radical

²A

C₂

394

LiCN

lithium cyanide

¹Σ

C*V LiCN

395

ZnCN

Zinc monocyanide

²Σ

C_∞v

396

ZnNC

Zinc isocyanide

²Σ

C_∞v

397

CNN

Diazocarbene

398

NCN

Cyanoimidogen

³Σ_g

D_∞h

399

N₃

azide radical

²Π_g

D_∞h

400

N₃⁺

azide cation

³Σ_g

D_∞h

401

N₃⁺

azide cation

³Σ

C_∞v

402

HCCN

cyanomethylene

³A^"

C_s

403

HCCN

cyanomethylene

404

HN₃

hydrogen azide

¹A^'

C_s

405

HN₃⁺

Hydrazoic acid cation

406

CH₃CN^-

acetonitrile anion

²E

C_3v

407

CH₃CN^-

acetonitrile anion

²A^'

C_s

408

HCNCH₂⁺

2H-Azirine cation

409

CH₂CHNH

vinylazine

²A^"

CS cis

410

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

411

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

412

LiO₂

Lithium dioxide

413

NaO₂

Sodium superoxide

414

CCO

Dicarbon monoxide

³Σ

C_∞v

415

NCO

isocyanato radical

²Π

C_∞v

416

SCN

thiocyanato radical

²Π

C_∞v

417

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

418

N₂O^-

Nitrous oxide anion

²A^'

C_s

419

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

420

CO₂^-

Carbon dioxide anion

²A₁

C_2v

421

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

422

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

423

CS₂^-

Carbon disulfide anion

²A₁

C_2v

424

NO₂

Nitrogen dioxide

²A₁

C_2v

425

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

426

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

427

NSO

sulfinyl amidogen

428

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

429

SNO

Nitrogen oxide sulfide

430

AsO₂

Aresenic dioxide

²A₁

C_2v

431

O₃^-

Ozone anion

²B₁

C_2v

432

O₃⁺

Ozone cation

²A₁

C_2v

433

SO₂

Sulfur dioxide

¹A₁

C_2v

434

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

435

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

436

S₃^-

Sulfur trimer anion

²B₁

C_2v

437

S₃⁺

Sulfur trimer cation

²B₂

C_2v

438

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

439

HCCO

ketenyl radical

²Π

C_∞v

440

HCCO

ketenyl radical

²A^"

C_s

441

HCOO

formate neutral radical

²A^'

C_s

442

HOCO

Hydrocarboxyl radical

¹A^'

cis

443

HOCO

Hydrocarboxyl radical

¹A^'

trans

444

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

445

HNO₂⁺

nitrous acid cation

²A^'

C_s

446

CH₂CO⁺

Ketene cation

²B₁

C_2v

447

Be(OH)₂

Beryllium hydroxide

448

CH₂CHO

Vinyloxy radical

²A^"

C_s

449

CH₂OOH

CH2OOH radical

²A

C₁

450

C₂H₄O⁺

ethylene oxide cation

451

CH₃CHO⁺

acetaldehyde cation

452

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

453

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

454

CH₃CH₂O

Ethoxy radical

²A^'

C_s

455

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

456

CH₃OCH₂

methoxymethyl radical

²A

C₁

457

CH₃SCH₃⁺

dimethyl sulfide cation

458

CuF₂

Copper difluoride

²Π_g

D_∞h

459

FCO

Carbonyl fluoride

²A^'

C_s

460

ClCO

carbonyl monochloride

²A^'

C_s

461

BF₂

Boron difluoride radical

²A₁

C_2v

462

CF₂

Difluoromethylene

³B₁

C_2v

463

CF₂^-

Difluoromethylene anion

²B₁

C_2v

464

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

465

SiF₂

Silicon difluoride

³B₁

C_2v

466

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

467

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

468

CBr₂

dibromomethylene

³B₁

C_2v

469

FOO⁺

Fluorine dioxide cation

470

ClOO⁺

chloroperoxy cation

¹A^'

C_s

471

OClO

Chlorine dioxide

²B₁

D_∞h

472

OClO^-

Chlorine dioxide anion

¹A^'

C_s

473

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

474

ClSO

Sulfur chloride oxide

²A^"

C_s

475

BrOO

Bromine dioxide

476

OBrO

Bromine dioxide radical

²B₁

C_2v

477

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

478

PF₂

Phosphorus difluoride

479

SF₂^-

sulfur difluoride anion

²A^'

C_s

480

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

481

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

482

HFCO⁺

formyl fluoride cation

²A^'

C_s

483

CHCl₂

dichloromethyl radical

²B₁

C_2v

484

CHCl₂

dichloromethyl radical

²A^'

C_s

485

CHF₂

difluoromethyl radical

²A

C_s

486

CHFCl

Chlorofluoromethyl radical

487

CHBr₂

dibromomethyl radical

488

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

489

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

490

CHClCH₃

1-chloroethyl radical

²A

C₁

491

C₄

Carbon tetramer

³Σ_g

D_∞h

492

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

493

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

494

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

495

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

496

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

497

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

498

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

499

HCO₃^-

bicarbonate anion

500

HSO₃

Hydroxysulfonyl radical

²A

C₁

501

C₂H₂O₂

Ethanedial

¹A_g

C_2h

502

CH₃COCH₂

Acetonyl radical

²A^"

C_s

503

C₂H₅OO

ethylperoxy radical

²A^'

C_s

504

CH₃COCH₃^-

acetone anion

²A^'

C_s

505

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

506

ClONO

chlorine nitrite

¹A^'

CS cis

507

CF₂O⁺

Carbonic difluoride cation

508

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

509

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

510

BF₃⁺

boron trifluoride cation

511

BCl₃⁺

Boron Trichloride cation

512

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

513

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

514

CF₂Cl

difluorochloromethyl radical

515

SiF₃

Silicon trifluoride radical

²A₁

C_3v

516

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

517

CFCl₂

dichlorofluoromethyl radical

518

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

519

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

520

CBr₃

tribromomethyl radical

521

NF₃

Nitrogen trifluoride

¹A₁

C_3v

522

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

523

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

524

SF₃

Sulfur trifluoride

²A^'

C_s

525

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

526

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

527

C₄H₄N

pyrrolide radical

²A₂

C_2v

528

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

529

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

530

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

531

SF₅

Sulfur pentafluoride

²A₁

C_4v

532

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

533

C₆H₅O

phenoxy radical

²B₁

C_2v

534

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

535

C₆H₅CHO

benzaldehyde

¹A^'

C_s

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	H₂	Hydrogen diatomic	h2
7	HD	Deuterium hydride	hd
8	H₃⁺	hydrogen trimer cation	h3+
9	He	Helium atom	he
10	HeH	Helium hydride	heh
11	Li^-	Lithium atom anion	li-
12	Na⁺	Sodium atom cation	na+
13	K	Potassium atom	k
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH	Lithium Hydride	lih
20	LiH^-	lithium hydride anion	lih-
21	NaH	sodium hydride	nah
22	NaH^-	sodium hydride anion	nah-
23	KH	Potassium hydride	kh
24	KH⁺	Potassium hydrogen cation	kh+
25	CuH	Copper monohydride	cuh
26	Be	Beryllium atom	be
27	Be^-	Beryllium atom anion	be-
28	Mg	Magnesium atom	mg
29	Ca	Calcium atom	ca
30	Ca^-	Calcium atom anion	ca-
31	Ca⁺	Calcium atom cation	ca+
32	Zn	Zinc atom	zn
33	Zn^-	Zinc atom anion	zn-
34	Zn⁺	Zinc atom cation	zn+
35	BeH^-	berylium monohydride anion	beh-
36	BeH⁺	beryllium monohydride cation	beh+
37	MgH^-	magnesium monohydride anion	mgh-
38	MgH⁺	magnesium monohydride cation	mgh+
39	CaH⁺	Calcium monohydride cation	cah+
40	ZnH	Zinc monohydride	znh
41	ZnH⁺	Zinc, protonated	znh+
42	BeH₂	beryllium dihydride	beh2
43	MgH₂	magnesium dihydride	mgh2
44	CaH₂	Calcium Hydride	cah2
45	ZnH₂	Zinc hydride	znh2
46	B^-	Boron atom anion	b-
47	BH	Boron monohydride	bh
48	BH^-	boron monohydride anion	bh-
49	BH⁺	boron monohydride cation	bh+
50	AlH	aluminum monohydride	alh
51	AlH^-	aluminum monohydride anion	alh-
52	AlH⁺	aluminum monohydride cation	alh+
53	ScH	Scandium monohydride	sch
54	GaH	Gallium monohydride	gah
55	BH₂	boron dihydride	bh2
56	BH₂⁺	Boron dihydride cation	bh2+
57	AlH₂	aluminum dihydride	alh2
58	BH₃	boron trihydride	bh3
59	BH₃^-	boron trihydride anion	bh3-
60	AlH₃	aluminum trihydride	alh3
61	GaH₃	Gallium trihydride	gah3
62	AlH₄^-	Aluminum tetrahydride anion	alh4-
63	C^-	Carbon atom anion	c-
64	Ti	Titanium atom	ti
65	Ti^-	Titanium atom anion	ti-
66	Ti⁺	Titanium atom cation	ti+
67	Ge⁺	Germanium cation	ge+
68	Sn	Tin atom	sn
69	Sn⁺	Tin cation	sn+
70	CH^-	methylidyne anion	ch-
71	CH⁺	Methylidyne cation	ch+
72	SiH⁺	silicon monohydride cation	sih+
73	GeH⁺	Germaniun monohyrdide cation	geh+
74	SiH₂	silicon dihydride	sih2
75	CH₃^-	methyl anion	ch3-
76	CH₃⁺	methyl cation	ch3+
77	CD₄	methane-d4	cd4
78	CH₂D₂	methane-d2	ch2d2
79	CH₃D	methane-d	ch3d
80	CH₄	Methane	ch4
81	CH₄^-	Methane anion	ch4-
82	CH₄⁺	Methane cation	ch4+
83	CHD₃	methane-d3	chd3
84	SiH₂D₂	silane-d2	sih2d2
85	SiH₄	Silane	sih4
86	GeH₄	Germane	geh4
87	SnH₄	Stannane	snh4
88	SiH₅⁺	Silane, protonated	sih5+
89	Sb	Antimony atom	sb
90	NH	Imidogen	nh
91	NH^-	Imidogen anion	nh-
92	NH⁺	imidogen cation	nh+
93	PH^-	phosphorus monohydride anion	ph-
94	PH⁺	phosphorus monohydride cation	ph+
95	AsH⁺	Arsenic monohydride cation	ash+
96	SbH	Antimony monohydride	sbh
97	ND₂	Amidogen-d2	nd2
98	NH₂^-	amino anion	nh2-
99	PH₂	Phosphino radical	ph2
100	AsH₂⁺	Arsenic dihydride cation	ash2+
101	ND₃	Ammonia-d3	nd3
102	NH₃	Ammonia	nh3
103	PH₃	Phosphine	ph3
104	AsH₃	Arsine	ash3
105	SbH₃	Stibine	sbh3
106	AsH₄⁺	Arsonium	ash4+
107	NH₄⁺	ammonium cation	nh4+
108	PH₄⁺	phosphonium cation	ph4+
109	Cr	Chromium atom	cr
110	Te	Tellurium atom	te
111	Te⁺	Tellurium atom cation	te+
112	DO	Hydroxyl-d	od
113	DS	Mercapto-d	ds
114	HSe^-	selenium monohydride anion	hse-
115	TeH	Telluryl radical	teh
116	D₂O	Deuterium oxide	d2o
117	H₂O	Water	h2o
118	HDO	Water-d1	hdo
119	D₂S	Hydrogen sulfide-d2	d2s
120	H₂S	Hydrogen sulfide	h2s
121	H₂Te	Hydrogen Telluride	h2te
122	H₃O⁺	hydronium cation	h3o+
123	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
124	Mn	Manganese atom	mn
125	I	Iodine atom	iodine
126	I^-	Iodine atom anion	iodine-
127	I⁺	Iodine atom cation	iodine+
128	DF	Hydrofluoric acid-d	df
129	HF	Hydrogen fluoride	hf
130	DCl	Hydrochloric acid-d	dcl
131	HCl	Hydrogen chloride	hcl
132	HBr	hydrogen bromide	hbr
133	HI	Hydrogen iodide	hi
134	HI⁺	Hydrogen iodide cation	hi+
135	H₂F⁺	dihydrogen fluoride cation	h2f+
136	H₂Br⁺	protonated hydrogen bromide	h2br+
137	H₂I⁺	Iodonium	h2i+
138	Ne	Neon atom	ne
139	Ar	Argon atom	ar
140	Fe	Iron atom	fe
141	Xe	Xenon atom	xe
142	HeLi⁺	Helium Lithium cation	heli+
143	NeH⁺	neon hydrogen cation	neh+
144	KrH⁺	Protonated Krypton	krh+
145	XeH⁺	Xenon, protonated	xeh+
146	H₂Ar	H2 Ar dimer	h2ar
147	Co	Cobalt atom	cobalt
148	Ni	Nickel atom	ni
149	Li₂	Lithium diatomic	li2
150	Li₂^-	lithium diatomic anion	li2-
151	NaLi	lithium sodium	lina
152	NaLi^-	lithium sodium anion	lina-
153	NaLi⁺	lithium sodium cation	lina+
154	LiK	Lithium Potassium	lik
155	Na₂	Sodium diatomic	na2
156	NaK	Sodium Potassium	nak
157	NaK⁺	Sodium Potassium diatomic cation	nak+
158	K₂	Potassium diatomic	k2
159	Cu₂	Copper diatomic	cu2
160	Be₂	Beryllium diatomic	be2
161	Be₂⁺	Beryllium diatomic cation	be2+
162	BeMg	Beryllium Magnesium	bemg
163	Mg₂	Magnesium diatomic	mg2
164	Mg₂^-	magnesium diatomic anion	mg2-
165	Mg₂⁺	magnesium diatomic cation	mg2+
166	Ca₂	Calcium diatomic	ca2
167	LiAl	Lithium Aluminum	lial
168	B₂^-	Boron diatomic anion	b2-
169	Al₂	Aluminum diatomic	al2
170	Al₂^-	aluminum diatomic anion	al2-
171	Al₂⁺	aluminum diatomic cation	al2+
172	LiBH₄	Lithium borohydride	libh4
173	B₂H₄	Diborane(4) D2d	b2h4
174	HBHHBH	Diborane(4) C2V	hbhhbh
175	B₂H₆	Diborane	b2h6
176	Al₂H₆	dialane	al2h6
177	Ga₂H₆	digallane	ga2h6
178	BC⁺	boron monocarbide cation	bc+
179	C₂	Carbon diatomic	c2
180	C₂^-	carbon diatomic anion	c2-
181	Si₂	Silicon diatomic	si2
182	Si₂^-	silcon diatomic anion	si2-
183	Si₂⁺	silcon diatomic cation	si2+
184	C₂H^-	Ethynyl anion	c2h-
185	C₂H⁺	Ethynyl cation	c2h+
186	ZnCH₂	Zinc methylene	znch2
187	C₂H₂	Acetylene	c2h2
188	CCH₂	vinylidene	vinylidene
189	Si₂H₂	disilyne	si2h2
190	CH₃Li	methyl lithium	ch3li
191	CuCH₃	monomethyl copper	cuch3
192	ZnCH₃	Zinc monomethyl	znch3
193	CH₂BH	methyleneborane	ch2bh
194	C₂H₃^-	vinyl anion	c2h3-
195	C₂H₄	Ethylene	c2h4
196	Si₂H₄	Disilene	si2h4
197	CH₃BH₂	methylborane	ch3bh2
198	C₂H₅^-	Ethyl anion	c2h5-
199	C₂H₅⁺	Ethyl cation	c2h5+
200	C₂H₆	Ethane	c2h6
201	CH₃SiH₃	methyl silane	ch3sih3
202	Si₂H₆	disilane	si2h6
203	GeH₃CH₃	methyl germane	geh3ch3
204	C₂H₇⁺	Ethane, protonated	c2h7+
205	BeN⁺	Beryllium mononitride cation	ben+
206	BN^-	boron nitride anion	bn-
207	AlN^-	aluminum mononitride anion	aln-
208	AlN⁺	aluminum mononitride cation	aln+
209	BN⁺	boron nitride cation	bn+
210	AlN	Aluminum nitride	aln
211	CN^-	cyanide anion	cn-
212	CN⁺	Cyano cation	cn+
213	CP	Carbon monophosphide	cp
214	CP^-	carbon monophosphide anion	cp-
215	CP⁺	carbon monophosphide cation	cp+
216	SiN	Silicon nitride	sin
217	SiN^-	silicon mononitride anion	sin-
218	SiN⁺	silicon mononitride cation	sin+
219	TiN	Titanium mononitride	tin
220	N₂	Nitrogen diatomic	n2
221	PN	Phosphorus mononitride	pn
222	PN^-	phosphorus nitride anion	pn-
223	PN⁺	phosphorus nitride cation	pn+
224	P₂	Phosphorus diatomic	p2
225	P₂^-	phosphorus diatomic anion	p2-
226	P₂⁺	phosphorus diatomic cation	p2+
227	AsN	Arsenic mononitride	asn
228	AsP	Arsenic monophosphide	asp
229	SbN	Antimony nitride	sbn
230	As₂	Arsenic diatomic	as2
231	HNC	hydrogen isocyanide	hnc
232	HCN	Hydrogen cyanide	hcn
233	HCN^-	Hydrogen cyanide anion	hcn-
234	HCP	Phosphaethyne	hcp
235	NNH	Dinitrogen monohydride	nnh
236	NNH⁺	Dinitrogen monohydride cation	nnh+
237	HPO	Hydrogen phosphorus oxide	hpo
238	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
239	LiNH₂	lithium amide	linh2
240	HBNH	Boranimine	hbnh
241	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
242	HCNH⁺	N-protonated HCN	hcnh+
243	H₂NN	Isodiazene	h2nn
244	N₂H₂	(E)-diazene	n2h2
245	N₂H₂	(Z)-Diazene	n2h2z
246	CH₂NH	Methanimine	ch3n
247	CHNH₂	aminomethylene	chnh2
248	CH₂PH	Phosphaethene	ch3p
249	BH₂NH₂	Boranamine	bh2nh2
250	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
251	N₂H₄	Hydrazine	n2h4
252	P₂H₄	Diphosphine	p2h4
253	CH₃NH₂	methyl amine	ch3nh2
254	CH₃PH₂	Methyl phosphine	ch3ph2
255	SiH₃NH₂	Silane, amino	sih3nh2
256	N₂H₅⁺	protonated hydrazine	n2h5+
257	BH₃PH₃	borane phosphine	bh3ph3
258	BH₃NH₃	borane ammonia	bh3nh3
259	CH₃NH₃⁺	protonated methylamine	ch3nh3+
260	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
261	NH₃NH₃	Ammonia Dimer	nh3nh3
262	N₂H₇⁺	ammonia ammonium dimer	n2h7+
263	NaO^-	sodium oxide anion	nao-
264	NaO⁺	sodium oxide cation	nao+
265	KO	Potassium monoxide	ko
266	KO⁺	Potassium monoxide cation	ko+
267	CuO	Copper Monoxide	cuo
268	BeO	beryllium oxide	beo
269	BeS	beryllium sulfide	bes
270	MgO	magnesium oxide	mgo
271	MgO^-	magnesium oxide anion	mgo-
272	MgO⁺	magnesium oxide cation	mgo+
273	CaO	Calcium monoxide	cao
274	MgS	magnesium sulfide	mgs
275	MgS^-	magnesium sulfide anion	mgs-
276	MgS⁺	magnesium sulfide cation	mgs+
277	CaS	Calcium sulfide	cas
278	ZnO	zinc monoxide	zno
279	ZnS	Zinc sulfide	zns
280	BeS^-	Beryllium monosulfide anion	bes-
281	BeS⁺	Beryllium monosulfide cation	bes+
282	AlO	Aluminum monoxide	alo
283	AlO^-	Aluminum monoxide anion	alo-
284	AlO⁺	aluminum monoxide cation	alo+
285	BS	boron sulfide	bs
286	BS^-	boron monosulfide anion	bs-
287	BS⁺	boron monosulfide cation	bs+
288	AlS	Aluminum sulfide	als
289	AlS^-	aluminum monosulfide anion	als-
290	AlS⁺	aluminum monosulfide cation	als+
291	BO⁺	boron monoxide cation	bo+
292	CO	Carbon monoxide	co
293	CS	carbon monosulfide	cs
294	CS^-	carbon monosulfide anion	cs-
295	CS⁺	carbon monosulfide cation	cs+
296	SiO	Silicon monoxide	sio
297	SiO^-	silicon monoxide anion	sio-
298	SiO⁺	silicon monoxide cation	sio+
299	SiS	silicon monosulfide	sis
300	SiS^-	silicon monosulfide anion	sis-
301	SiS⁺	silicon monosulfide cation	sis+
302	CSe	Carbon monoselenide	cse
303	CSe^-	Carbon monoselenide anion	cse-
304	CSe⁺	Carbon monoselenide cation	cse+
305	GeO	Germanium monoxide	geo
306	GeS	Germanium monosulfide	ges
307	SiSe	Silicon Monoselenide	sise
308	GeSe	Germanium monoselenide	gese
309	NO⁺	nitric oxide cation	no+
310	NS⁺	nitrogen sulfide cation	ns+
311	PO^-	phosphorus monoxide anion	po-
312	PO⁺	phosphorus monoxide cation	po+
313	PS^-	phosphorus monosulfide anion	ps-
314	PS⁺	phosphorus monosulfide cation	ps+
315	O₂^--	dioxygen dianion	o2--
316	SO^-	sulfur monoxide anion	so-
317	S₂^-	sulfur diatomic anion	s2-
318	S₂⁺	sulfur diatomic cation	s2+
319	SeO^-	selenium monoxide anion	seo-
320	SeO⁺	selenium monoxide cation	seo+
321	SeS	Selenium monosulfide	ses
322	SeS^-	selenium monosulfide anion	ses-
323	SeS⁺	selenium monosulfide cation	ses+
324	TeO	Tellurium monoxide	teo
325	Se₂^-	selenium diatomic anion	se2-
326	Se₂⁺	selenium diatomic cation	se2+
327	Te₂	Tellurium diatomic	te2
328	LiOH	lithium hydroxide	lioh
329	NaOH	sodium hydroxide	naoh
330	KOH	Potassium hydroxide	koh
331	MgOH	magnesium hydroxide	mgoh
332	CaOH	Calcium monohydroxide	caoh
333	HBO	Boron hydride oxide	hbo
334	HBS	hydrogen boron sulfide	hbs
335	COH⁺	Carbon Monoxide, protonated	coh+
336	HCS	Thioformyl radical	hcs
337	HCS^-	Thioformyl anion	hcs-
338	HNS	Sulfur imide	hns
339	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
340	H₂CO	Formaldehyde	h2co
341	HOCH	hydroxycarbene	hoch
342	H₂CS	Thioformaldehyde	h2cs
343	H₂CSe	Selenoformaldehyde	h2cse
344	H₂O₂	Hydrogen peroxide	h2o2
345	H₂OO	water oxide	h2oo
346	HOSH	hydrogen thioperoxide	hosh
347	H₂S₂	Disulfane	h2s2
348	H₂Se₂	hydrogen diselenide	h2se2
349	CH₂OH⁺	hydroxymethyl cation	ch2oh+
350	CH₃O	Methoxy radical	ch3o
351	CH₃O^-	methoxy anion	ch3o-
352	CH₃S	thiomethoxy	ch3s
353	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
354	NH₂OH	hydroxylamine	nh2oh
355	NH₃O	Ammonia Oxide	nh3o
356	H₂POH	Phosphinous acid	h2poh
357	H₃PO	Phosphine oxide	h3po
358	NH₂SH	Thiohydroxylamine	nh2sh
359	NH₃S	sulfidoazane	nh3s
360	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
361	CH₃OH	Methyl alcohol	ch3oh
362	CH₃SH	Methanethiol	ch3sh
363	SiH₃OH	silanol	sih3oh
364	CH₃SeH	Methane selenol	ch3seh
365	H₂OH₂O	water dimer	h2oh2o
366	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
367	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
368	H₂ONH₃	Water Ammonia Dimer	h2onh3
369	H₅O₂⁺	Dihydroxonium ion	h5o2+
370	LiF	lithium fluoride	lif
371	LiCl	lithium chloride	licl
372	LiCl^-	lithium chloride anion	licl-
373	LiCl⁺	lithium chloride cation	licl+
374	NaF	sodium fluoride	naf
375	NaF^-	sodium fluoride anion	naf-
376	KF	Potassium Fluoride	kf
377	NaCl	Sodium Chloride	nacl
378	NaCl^-	sodium chloride anion	nacl-
379	NaCl⁺	sodium chloride cation	nacl+
380	KCl	Potassium Chloride	kcl
381	CuF	Copper monofluoride	cuf
382	LiBr	Lithium Bromide	libr
383	LiBr^-	lithium bromide anion	libr-
384	LiBr⁺	lithium bromide cation	libr+
385	CuCl	Copper monochloride	cucl
386	NaBr	Sodium Bromide	nabr
387	NaBr^-	sodium bromide anion	nabr-
388	NaBr⁺	sodium bromide cation	nabr+
389	KBr	Potassium Bromide	kbr
390	LiI	Lithium Iodide	lii
391	NaI	Sodium Iodide	nai
392	KI	Potassium Iodide	ki
393	BeF	Beryllium monofluoride	bef
394	BeCl	beryllium monochloride	becl
395	MgF	Magnesium monofluoride	mgf
396	MgF^-	magnesium fluoride anion	mgf-
397	MgF⁺	magnesium fluoride cation	mgf+
398	CaF	Calcium monofluoride	caf
399	MgCl	magnesium monochloride	mgcl
400	MgCl^-	magnesium monochloride anion	mgcl-
401	MgCl⁺	magnesium monochloride cation	mgcl+
402	CaCl	calcium monochloride	cacl
403	ZnF^-	Zinc monofluoride anion	znf-
404	ZnF⁺	Zinc monofluoride cation	znf+
405	ZnCl	Zinc monochloride	zncl
406	BeCl^-	beryllium monochloride anion	becl-
407	BeCl⁺	beryllium monochloride cation	becl+
408	BF	Boron monofluoride	bf
409	BF^-	Boron monofluoride anion	bf-
410	BF⁺	Boron monofluoride cation	bf+
411	AlF	Aluminum monofluoride	alf
412	AlF^-	Aluminum monofluoride anion	alf-
413	AlF⁺	Aluminum monofluoride cation	alf+
414	BCl	boron monochloride	bcl
415	BCl^-	boron monochloride anion	bcl-
416	BCl⁺	boron monochloride cation	bcl+
417	AlCl	Aluminum monochloride	alcl
418	AlCl^-	aluminum monochloride anion	alcl-
419	AlCl⁺	aluminum monochloride cation	alcl+
420	ScF	Scandium monofluoride	scf
421	BBr	Boron monobromide	bbr
422	AlBr	Aluminum monobromide	albr
423	AlI	Aluminum monoiodide	ali
424	GaBr	Gallium monobromide	gabr
425	CF^-	carbon monofluoride anion	cf-
426	CF⁺	carbon monofluoride cation	cf+
427	CCl	carbon monochloride	ccl
428	CCl^-	carbon monochloride anion	ccl-
429	CCl⁺	carbon monochloride cation	ccl+
430	SiF⁺	silicon monofluoride cation	sif+
431	SiCl^-	silicon monochloride anion	sicl-
432	SiCl⁺	silicon monochloride cation	sicl+
433	GeF⁺	Germanium monofluoride cation	gef+
434	GeCl⁺	Germanium monochloride cation	gecl+
435	NF	nitrogen fluoride	nf
436	NF^-	nitrogen monofluorine anion	nf-
437	NF⁺	nitrogen monofluoirde cation	nf+
438	PF	phosphorus monofluoride	pf
439	PF^-	phosphorus monofluoride anion	pf-
440	PF⁺	phosphorus monofluoride cation	pf+
441	PCl	phosphorus chloride	pcl
442	PCl^-	phosphorus monochloride anion	pcl-
443	PCl⁺	phosphorus monochloride cation	pcl+
444	SbF	Antimony monofluoride	sbf
445	SbCl	Antimony monochloride	sbcl
446	FO^-	flourine oxide anion	fo-
447	FO⁺	fluorine monoxide cation	fo+
448	ClO^-	chlorine monoxide anion	clo-
449	SF^-	sulfur monofluoride anion	sf-
450	SCl^-	sulfur monochloride anion	scl-
451	BrO^-	Bromine monoxide anion	bro-
452	IO	Iodine monoxide	io
453	BrCl	Bromine monochloride	brcl
454	F₂	Fluorine diatomic	f2
455	ClF	Chlorine monofluoride	clf
456	ClF^-	clorine monofluoride anion	clf-
457	Cl₂	Chlorine diatomic	cl2
458	BrF	Bromine monofluoride	brf
459	BrF^-	bromine fluoride anion	brf-
460	BrF⁺	bromine fluoride cation	brf+
461	BrCl^-	bromine chloride anion	brcl-
462	BrCl⁺	bromine chloride cation	brcl+
463	IF	Iodine monofluoride	if
464	Br₂	Bromine diatomic	br2
465	ICl	Iodine monochloride	icl
466	IBr	Iodine monobromide	ibr
467	I₂	Iodine diatomic	i2
468	I₂⁺	Iodine diatomic cation	i2+
469	HCF	Fluoromethylene	hcf
470	HCCl	Chloromethylene	hccl
471	HSiF	fluorosilylene	hsif
472	HSiCl	Chlorosilylene	hsicl
473	HSiBr	monobromosilylene	hsibr
474	CHBr	bromomethylene	chbr
475	HOF	Hypofluorous acid	hfo
476	DOCl	Hypochlorous acid-d	docl
477	HOCl	hypochlorous acid	hocl
478	HOBr	Hypobromous acid	hobr
479	HOI	Hypoiodous acid	hoi
480	F₂H⁺	Fluorine, protonated	f2h+
481	FHF	Hydrogen difluoride	fhf
482	FHF^-	Hydrogen difluoride anion	fhf-
483	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
484	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
485	Cl₂H⁺	Chlorine, protonated	cl2h+
486	CH₂F⁺	fluoromethyl cation	ch2f+
487	CH₂Cl⁺	chloromethyl cation	ch2cl+
488	NH₂F	monofluoroamine	nh2f
489	NH₂Cl	chloramine	nh2cl
490	H₂F₂	Hydrogen fluoride dimer	h2f2
491	CD₃F	methylfluoride-d3	cd3f
492	CH₃F	Methyl fluoride	ch3f
493	CD₃Cl	methyl chloride d3	cd3cl
494	CH₃Cl	Methyl chloride	ch3cl
495	SiH₃F	monofluorosilane	sih3f
496	SiH₃Cl	chlorosilane	sih3cl
497	GeH₃F	monofluorogermane	geh3f
498	GeH₃Cl	monochlorogermane	geh3cl
499	SiH₃Br	bromosilane	sih3br
500	CH₃I	methyl iodide	ch3i

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

H₂

Hydrogen diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

Helium atom

HeH

Helium hydride

heh

Li^-

Lithium atom anion

li-

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Beryllium atom

Be^-

Beryllium atom anion

be-

Magnesium atom

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

ZnH⁺

Zinc, protonated

znh+

BeH₂

beryllium dihydride

beh2

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

Boron monohydride

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

ScH

Scandium monohydride

sch

GaH

Gallium monohydride

gah

BH₂

boron dihydride

bh2

BH₂⁺

Boron dihydride cation

bh2+

AlH₂

aluminum dihydride

alh2

BH₃

boron trihydride

bh3

BH₃^-

boron trihydride anion

bh3-

AlH₃

aluminum trihydride

alh3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

SiH₂

silicon dihydride

sih2

CH₃^-

methyl anion

ch3-

CH₃⁺

methyl cation

ch3+

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄

Methane

ch4

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

CHD₃

methane-d3

chd3

SiH₂D₂

silane-d2

sih2d2

SiH₄

Silane

sih4

GeH₄

Germane

geh4

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

100

AsH₂⁺

Arsenic dihydride cation

ash2+

101

ND₃

Ammonia-d3

nd3

102

NH₃

Ammonia

nh3

103

PH₃

Phosphine

ph3

104

AsH₃

Arsine

ash3

105

SbH₃

Stibine

sbh3

106

AsH₄⁺

Arsonium

ash4+

107

NH₄⁺

ammonium cation

nh4+

108

PH₄⁺

phosphonium cation

ph4+

109

Chromium atom

110

Tellurium atom

111

Te⁺

Tellurium atom cation

te+

112

Hydroxyl-d

113

Mercapto-d

114

HSe^-

selenium monohydride anion

hse-

115

TeH

Telluryl radical

teh

116

D₂O

Deuterium oxide

d2o

117

H₂O

Water

h2o

118

HDO

Water-d1

hdo

119

D₂S

Hydrogen sulfide-d2

d2s

120

H₂S

Hydrogen sulfide

h2s

121

H₂Te

Hydrogen Telluride

h2te

122

H₃O⁺

hydronium cation

h3o+

123

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

124

Manganese atom

125

Iodine atom

iodine

126

I^-

Iodine atom anion

iodine-

127

I⁺

Iodine atom cation

iodine+

128

Hydrofluoric acid-d

129

Hydrogen fluoride

130

DCl

Hydrochloric acid-d

dcl

131

HCl

Hydrogen chloride

hcl

132

HBr

hydrogen bromide

hbr

133

Hydrogen iodide

134

HI⁺

Hydrogen iodide cation

hi+

135

H₂F⁺

dihydrogen fluoride cation

h2f+

136

H₂Br⁺

protonated hydrogen bromide

h2br+

137

H₂I⁺

Iodonium

h2i+

138

Neon atom

139

Argon atom

140

Iron atom

141

Xenon atom

142

HeLi⁺

Helium Lithium cation

heli+

143

NeH⁺

neon hydrogen cation

neh+

144

KrH⁺

Protonated Krypton

krh+

145

XeH⁺

Xenon, protonated

xeh+

146

H₂Ar

H2 Ar dimer

h2ar

147

Cobalt atom

cobalt

148

Nickel atom

149

Li₂

Lithium diatomic

li2

150

Li₂^-

lithium diatomic anion

li2-

151

NaLi

lithium sodium

lina

152

NaLi^-

lithium sodium anion

lina-

153

NaLi⁺

lithium sodium cation

lina+

154

LiK

Lithium Potassium

lik

155

Na₂

Sodium diatomic

na2

156

NaK

Sodium Potassium

nak

157

NaK⁺

Sodium Potassium diatomic cation

nak+

158

K₂

Potassium diatomic

159

Cu₂

Copper diatomic

cu2

160

Be₂

Beryllium diatomic

be2

161

Be₂⁺

Beryllium diatomic cation

be2+

162

BeMg

Beryllium Magnesium

bemg

163

Mg₂

Magnesium diatomic

mg2

164

Mg₂^-

magnesium diatomic anion

mg2-

165

Mg₂⁺

magnesium diatomic cation

mg2+

166

Ca₂

Calcium diatomic

ca2

167

LiAl

Lithium Aluminum

lial

168

B₂^-

Boron diatomic anion

b2-

169

Al₂

Aluminum diatomic

al2

170

Al₂^-

aluminum diatomic anion

al2-

171

Al₂⁺

aluminum diatomic cation

al2+

172

LiBH₄

Lithium borohydride

libh4

173

B₂H₄

Diborane(4) D2d

b2h4

174

HBHHBH

Diborane(4) C2V

hbhhbh

175

B₂H₆

Diborane

b2h6

176

Al₂H₆

dialane

al2h6

177

Ga₂H₆

digallane

ga2h6

178

BC⁺

boron monocarbide cation

bc+

179

C₂

Carbon diatomic

180

C₂^-

carbon diatomic anion

c2-

181

Si₂

Silicon diatomic

si2

182

Si₂^-

silcon diatomic anion

si2-

183

Si₂⁺

silcon diatomic cation

si2+

184

C₂H^-

Ethynyl anion

c2h-

185

C₂H⁺

Ethynyl cation

c2h+

186

ZnCH₂

Zinc methylene

znch2

187

C₂H₂

Acetylene

c2h2

188

CCH₂

vinylidene

189

Si₂H₂

disilyne

si2h2

190

CH₃Li

methyl lithium

ch3li

191

CuCH₃

monomethyl copper

cuch3

192

ZnCH₃

Zinc monomethyl

znch3

193

CH₂BH

methyleneborane

ch2bh

194

C₂H₃^-

vinyl anion

c2h3-

195

C₂H₄

Ethylene

c2h4

196

Si₂H₄

Disilene

si2h4

197

CH₃BH₂

methylborane

ch3bh2

198

C₂H₅^-

Ethyl anion

c2h5-

199

C₂H₅⁺

Ethyl cation

c2h5+

200

C₂H₆

Ethane

c2h6

201

CH₃SiH₃

methyl silane

ch3sih3

202

Si₂H₆

disilane

si2h6

203

GeH₃CH₃

methyl germane

geh3ch3

204

C₂H₇⁺

Ethane, protonated

c2h7+

205

BeN⁺

Beryllium mononitride cation

ben+

206

BN^-

boron nitride anion

bn-

207

AlN^-

aluminum mononitride anion

aln-

208

AlN⁺

aluminum mononitride cation

aln+

209

BN⁺

boron nitride cation

bn+

210

AlN

Aluminum nitride

aln

211

CN^-

cyanide anion

cn-

212

CN⁺

Cyano cation

cn+

213

Carbon monophosphide

214

CP^-

carbon monophosphide anion

cp-

215

CP⁺

carbon monophosphide cation

cp+

216

SiN

Silicon nitride

sin

217

SiN^-

silicon mononitride anion

sin-

218

SiN⁺

silicon mononitride cation

sin+

219

TiN

Titanium mononitride

tin

220

N₂

Nitrogen diatomic

221

Phosphorus mononitride

222

PN^-

phosphorus nitride anion

pn-

223

PN⁺

phosphorus nitride cation

pn+

224

P₂

Phosphorus diatomic

225

P₂^-

phosphorus diatomic anion

p2-

226

P₂⁺

phosphorus diatomic cation

p2+

227

AsN

Arsenic mononitride

asn

228

AsP

Arsenic monophosphide

asp

229

SbN

Antimony nitride

sbn

230

As₂

Arsenic diatomic

as2

231

HNC

hydrogen isocyanide

hnc

232

HCN

Hydrogen cyanide

hcn

233

HCN^-

Hydrogen cyanide anion

hcn-

234

HCP

Phosphaethyne

hcp

235

NNH

Dinitrogen monohydride

nnh

236

NNH⁺

Dinitrogen monohydride cation

nnh+

237

HPO

Hydrogen phosphorus oxide

hpo

238

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

239

LiNH₂

lithium amide

linh2

240

HBNH

Boranimine

hbnh

241

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

242

HCNH⁺

N-protonated HCN

hcnh+

243

H₂NN

Isodiazene

h2nn

244

N₂H₂

(E)-diazene

n2h2

245

N₂H₂

(Z)-Diazene

n2h2z

246

CH₂NH

Methanimine

ch3n

247

CHNH₂

aminomethylene

chnh2

248

CH₂PH

Phosphaethene

ch3p

249

BH₂NH₂

Boranamine

bh2nh2

250

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

251

N₂H₄

Hydrazine

n2h4

252

P₂H₄

Diphosphine

p2h4

253

CH₃NH₂

methyl amine

ch3nh2

254

CH₃PH₂

Methyl phosphine

ch3ph2

255

SiH₃NH₂

Silane, amino

sih3nh2

256

N₂H₅⁺

protonated hydrazine

n2h5+

257

BH₃PH₃

borane phosphine

bh3ph3

258

BH₃NH₃

borane ammonia

bh3nh3

259

CH₃NH₃⁺

protonated methylamine

ch3nh3+

260

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

261

NH₃NH₃

Ammonia Dimer

nh3nh3

262

N₂H₇⁺

ammonia ammonium dimer

n2h7+

263

NaO^-

sodium oxide anion

nao-

264

NaO⁺

sodium oxide cation

nao+

265

Potassium monoxide

266

KO⁺

Potassium monoxide cation

ko+

267

CuO

Copper Monoxide

cuo

268

BeO

beryllium oxide

beo

269

BeS

beryllium sulfide

bes

270

MgO

magnesium oxide

mgo

271

MgO^-

magnesium oxide anion

mgo-

272

MgO⁺

magnesium oxide cation

mgo+

273

CaO

Calcium monoxide

cao

274

MgS

magnesium sulfide

mgs

275

MgS^-

magnesium sulfide anion

mgs-

276

MgS⁺

magnesium sulfide cation

mgs+

277

CaS

Calcium sulfide

cas

278

ZnO

zinc monoxide

zno

279

ZnS

Zinc sulfide

zns

280

BeS^-

Beryllium monosulfide anion

bes-

281

BeS⁺

Beryllium monosulfide cation

bes+

282

AlO

Aluminum monoxide

alo

283

AlO^-

Aluminum monoxide anion

alo-

284

AlO⁺

aluminum monoxide cation

alo+

285

boron sulfide

286

BS^-

boron monosulfide anion

bs-

287

BS⁺

boron monosulfide cation

bs+

288

AlS

Aluminum sulfide

als

289

AlS^-

aluminum monosulfide anion

als-

290

AlS⁺

aluminum monosulfide cation

als+

291

BO⁺

boron monoxide cation

bo+

292

Carbon monoxide

293

carbon monosulfide

294

CS^-

carbon monosulfide anion

cs-

295

CS⁺

carbon monosulfide cation

cs+

296

SiO

Silicon monoxide

sio

297

SiO^-

silicon monoxide anion

sio-

298

SiO⁺

silicon monoxide cation

sio+

299

SiS

silicon monosulfide

sis

300

SiS^-

silicon monosulfide anion

sis-

301

SiS⁺

silicon monosulfide cation

sis+

302

CSe

Carbon monoselenide

cse

303

CSe^-

Carbon monoselenide anion

cse-

304

CSe⁺

Carbon monoselenide cation

cse+

305

GeO

Germanium monoxide

geo

306

GeS

Germanium monosulfide

ges

307

SiSe

Silicon Monoselenide

sise

308

GeSe

Germanium monoselenide

gese

309

NO⁺

nitric oxide cation

no+

310

NS⁺

nitrogen sulfide cation

ns+

311

PO^-

phosphorus monoxide anion

po-

312

PO⁺

phosphorus monoxide cation

po+

313

PS^-

phosphorus monosulfide anion

ps-

314

PS⁺

phosphorus monosulfide cation

ps+

315

O₂^--

dioxygen dianion

o2--

316

SO^-

sulfur monoxide anion

so-

317

S₂^-

sulfur diatomic anion

s2-

318

S₂⁺

sulfur diatomic cation

s2+

319

SeO^-

selenium monoxide anion

seo-

320

SeO⁺

selenium monoxide cation

seo+

321

SeS

Selenium monosulfide

ses

322

SeS^-

selenium monosulfide anion

ses-

323

SeS⁺

selenium monosulfide cation

ses+

324

TeO

Tellurium monoxide

teo

325

Se₂^-

selenium diatomic anion

se2-

326

Se₂⁺

selenium diatomic cation

se2+

327

Te₂

Tellurium diatomic

te2

328

LiOH

lithium hydroxide

lioh

329

NaOH

sodium hydroxide

naoh

330

KOH

Potassium hydroxide

koh

331

MgOH

magnesium hydroxide

mgoh

332

CaOH

Calcium monohydroxide

caoh

333

HBO

Boron hydride oxide

hbo

334

HBS

hydrogen boron sulfide

hbs

335

COH⁺

Carbon Monoxide, protonated

coh+

336

HCS

Thioformyl radical

hcs

337

HCS^-

Thioformyl anion

hcs-

338

HNS

Sulfur imide

hns

339

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

340

H₂CO

Formaldehyde

h2co

341

HOCH

hydroxycarbene

hoch

342

H₂CS

Thioformaldehyde

h2cs

343

H₂CSe

Selenoformaldehyde

h2cse

344

H₂O₂

Hydrogen peroxide

h2o2

345

H₂OO

water oxide

h2oo

346

HOSH

hydrogen thioperoxide

hosh

347

H₂S₂

Disulfane

h2s2

348

H₂Se₂

hydrogen diselenide

h2se2

349

CH₂OH⁺

hydroxymethyl cation

ch2oh+

350

CH₃O

Methoxy radical

ch3o

351

CH₃O^-

methoxy anion

ch3o-

352

CH₃S

thiomethoxy

ch3s

353

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

354

NH₂OH

hydroxylamine

nh2oh

355

NH₃O

Ammonia Oxide

nh3o

356

H₂POH

Phosphinous acid

h2poh

357

H₃PO

Phosphine oxide

h3po

358

NH₂SH

Thiohydroxylamine

nh2sh

359

NH₃S

sulfidoazane

nh3s

360

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

361

CH₃OH

Methyl alcohol

ch3oh

362

CH₃SH

Methanethiol

ch3sh

363

SiH₃OH

silanol

sih3oh

364

CH₃SeH

Methane selenol

ch3seh

365

H₂OH₂O

water dimer

h2oh2o

366

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

367

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

368

H₂ONH₃

Water Ammonia Dimer

h2onh3

369

H₅O₂⁺

Dihydroxonium ion

h5o2+

370

LiF

lithium fluoride

lif

371

LiCl

lithium chloride

licl

372

LiCl^-

lithium chloride anion

licl-

373

LiCl⁺

lithium chloride cation

licl+

374

NaF

sodium fluoride

naf

375

NaF^-

sodium fluoride anion

naf-

376

Potassium Fluoride

377

NaCl

Sodium Chloride

nacl

378

NaCl^-

sodium chloride anion

nacl-

379

NaCl⁺

sodium chloride cation

nacl+

380

KCl

Potassium Chloride

kcl

381

CuF

Copper monofluoride

cuf

382

LiBr

Lithium Bromide

libr

383

LiBr^-

lithium bromide anion

libr-

384

LiBr⁺

lithium bromide cation

libr+

385

CuCl

Copper monochloride

cucl

386

NaBr

Sodium Bromide

nabr

387

NaBr^-

sodium bromide anion

nabr-

388

NaBr⁺

sodium bromide cation

nabr+

389

KBr

Potassium Bromide

kbr

390

LiI

Lithium Iodide

lii

391

NaI

Sodium Iodide

nai

392

Potassium Iodide

393

BeF

Beryllium monofluoride

bef

394

BeCl

beryllium monochloride

becl

395

MgF

Magnesium monofluoride

mgf

396

MgF^-

magnesium fluoride anion

mgf-

397

MgF⁺

magnesium fluoride cation

mgf+

398

CaF

Calcium monofluoride

caf

399

MgCl

magnesium monochloride

mgcl

400

MgCl^-

magnesium monochloride anion

mgcl-

401

MgCl⁺

magnesium monochloride cation

mgcl+

402

CaCl

calcium monochloride

cacl

403

ZnF^-

Zinc monofluoride anion

znf-

404

ZnF⁺

Zinc monofluoride cation

znf+

405

ZnCl

Zinc monochloride

zncl

406

BeCl^-

beryllium monochloride anion

becl-

407

BeCl⁺

beryllium monochloride cation

becl+

408

Boron monofluoride

409

BF^-

Boron monofluoride anion

bf-

410

BF⁺

Boron monofluoride cation

bf+

411

AlF

Aluminum monofluoride

alf

412

AlF^-

Aluminum monofluoride anion

alf-

413

AlF⁺

Aluminum monofluoride cation

alf+

414

BCl

boron monochloride

bcl

415

BCl^-

boron monochloride anion

bcl-

416

BCl⁺

boron monochloride cation

bcl+

417

AlCl

Aluminum monochloride

alcl

418

AlCl^-

aluminum monochloride anion

alcl-

419

AlCl⁺

aluminum monochloride cation

alcl+

420

ScF

Scandium monofluoride

scf

421

BBr

Boron monobromide

bbr

422

AlBr

Aluminum monobromide

albr

423

AlI

Aluminum monoiodide

ali

424

GaBr

Gallium monobromide

gabr

425

CF^-

carbon monofluoride anion

cf-

426

CF⁺

carbon monofluoride cation

cf+

427

CCl

carbon monochloride

ccl

428

CCl^-

carbon monochloride anion

ccl-

429

CCl⁺

carbon monochloride cation

ccl+

430

SiF⁺

silicon monofluoride cation

sif+

431

SiCl^-

silicon monochloride anion

sicl-

432

SiCl⁺

silicon monochloride cation

sicl+

433

GeF⁺

Germanium monofluoride cation

gef+

434

GeCl⁺

Germanium monochloride cation

gecl+

435

nitrogen fluoride

436

NF^-

nitrogen monofluorine anion

nf-

437

NF⁺

nitrogen monofluoirde cation

nf+

438

phosphorus monofluoride

439

PF^-

phosphorus monofluoride anion

pf-

440

PF⁺

phosphorus monofluoride cation

pf+

441

PCl

phosphorus chloride

pcl

442

PCl^-

phosphorus monochloride anion

pcl-

443

PCl⁺

phosphorus monochloride cation

pcl+

444

SbF

Antimony monofluoride

sbf

445

SbCl

Antimony monochloride

sbcl

446

FO^-

flourine oxide anion

fo-

447

FO⁺

fluorine monoxide cation

fo+

448

ClO^-

chlorine monoxide anion

clo-

449

SF^-

sulfur monofluoride anion

sf-

450

SCl^-

sulfur monochloride anion

scl-

451

BrO^-

Bromine monoxide anion

bro-

452

Iodine monoxide

453

BrCl

Bromine monochloride

brcl

454

F₂

Fluorine diatomic

455

ClF

Chlorine monofluoride

clf

456

ClF^-

clorine monofluoride anion

clf-

457

Cl₂

Chlorine diatomic

cl2

458

BrF

Bromine monofluoride

brf

459

BrF^-

bromine fluoride anion

brf-

460

BrF⁺

bromine fluoride cation

brf+

461

BrCl^-

bromine chloride anion

brcl-

462

BrCl⁺

bromine chloride cation

brcl+

463

Iodine monofluoride

464

Br₂

Bromine diatomic

br2

465

ICl

Iodine monochloride

icl

466

IBr

Iodine monobromide

ibr

467

I₂

Iodine diatomic

468

I₂⁺

Iodine diatomic cation

i2+

469

HCF

Fluoromethylene

hcf

470

HCCl

Chloromethylene

hccl

471

HSiF

fluorosilylene

hsif

472

HSiCl

Chlorosilylene

hsicl

473

HSiBr

monobromosilylene

hsibr

474

CHBr

bromomethylene

chbr

475

HOF

Hypofluorous acid

hfo

476

DOCl

Hypochlorous acid-d

docl

477

HOCl

hypochlorous acid

hocl

478

HOBr

Hypobromous acid

hobr

479

HOI

Hypoiodous acid

hoi

480

F₂H⁺

Fluorine, protonated

f2h+

481

FHF

Hydrogen difluoride

fhf

482

FHF^-

Hydrogen difluoride anion

fhf-

483

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

484

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

485

Cl₂H⁺

Chlorine, protonated

cl2h+

486

CH₂F⁺

fluoromethyl cation

ch2f+

487

CH₂Cl⁺

chloromethyl cation

ch2cl+

488

NH₂F

monofluoroamine

nh2f

489

NH₂Cl

chloramine

nh2cl

490

H₂F₂

Hydrogen fluoride dimer

h2f2

491

CD₃F

methylfluoride-d3

cd3f

492

CH₃F

Methyl fluoride

ch3f

493

CD₃Cl

methyl chloride d3

cd3cl

494

CH₃Cl

Methyl chloride

ch3cl

495

SiH₃F

monofluorosilane

sih3f

496

SiH₃Cl

chlorosilane

sih3cl

497

GeH₃F

monofluorogermane

geh3f

498

GeH₃Cl

monochlorogermane

geh3cl

499

SiH₃Br

bromosilane

sih3br

500

CH₃I

methyl iodide

ch3i

501

SiH₃I

Silyl Iodide

sih3i

502

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

503

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

504

NH₄Cl

Ammonium chloride

nh4cl

505

LiNe⁺

Lithium Neon cation

line+

506

Ne₂

Neon diatomic

ne2

507

Ar₂

Argon diatomic

ar2

508

Li₃⁺

Lithium trimer cation

li3+

509

C₃⁺

carbon trimer cation

c3+

510

SiC₂

Silicon dicarbide

sic2

511

C₃H₃

Propargyl radical

propargyl

512

C₃H₄

cyclopropene

cprop

513

CH₂CCH₂

allene

514

CH₃CCH

propyne

515

C₃H₅⁺

Allyl cation

allyl+

516

Zn(CH₃)₂

dimethyl zinc

dmz

517

C₃H₆

Cyclopropane

c3h6

518

CH₂CHCH₃

Propene

propene

519

C₃H₇⁺

cyclopropane, protonated

c3h7+

520

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

521

C₃H₈

Propane

propane

522

SiH₂(CH₃)₂

dimethylsilane

dms

523

Si₃H₈

trisilane

si3h8

524

NaCN

Sodium Cyanide

nacn

525

KCN

Potassium cyanide

kcn

526

CuCN

Copper cyanide

cucn

527

AlCN

Aluminum monocyanide

alcn

528

AlNC

Aluminum isocyanide

alnc

529

CN₂

3H-Diazirin-3-ylidene

cn2

530

N₃^-

azide anion

n3-

531

HCNN

diazomethyl radical

hcnn

532

HNCNH

diiminomethane

hncnh

533

CH₂N₂

diazirine

ch2n2

534

CH₂NN

diazomethane

ch2nn

535

NH₂CN

cyanamide

536

HNNNH⁺

1,2-Triazadienium

n2h3+

537

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

538

CH₃CN

Acetonitrile

ch3cn

539

CH₃NC

methyl isocyanide

ch3nc

540

CHNCH₂

2H-Azirine

c157164

541

CHNHCH

1H-Azirine

chnhch

542

H₂CCNH

Ethenimine

ch2cnh

543

H₂CNCH

methyleneaminomethylene

ch2nch

544

HCCNH₂

Ethynamine

hccnh2

545

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

546

NCNH₃⁺

Cyanamide, protonated

ncnh3+

547

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

548

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

549

NHCHNH₂

aminomethanimine

cn2h4

550

C₂H₅N

Aziridine

c2h5n

551

CH₂CHNH₂

aminoethene

552

CH₂NCH₃

N-methylmethanimine

nmm

553

CH₃CHNH

ethanimine

554

NH₂BHNH₂

diaminoborane

nh2bhnh2

555

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

556

C₂H₆N⁺

aziridine, protonated

c2h6n+

557

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

558

CH₃CH₂NH₂

Ethylamine

etam

559

CH₃NHCH₃

Dimethylamine

ch3nhch3

560

CH₃PHCH₃

dimethylphosphine

ch3phch3

561

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

562

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

563

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

564

Li₂O

dilithium oxide

li2o

565

Li₂S

dilithium sulfide

li2s

566

Na₂O

disodium monoxide

na2o

567

Na₂S

Sodium sulfide

na2s

568

CNO^-

fulminate

cno-

569

NCO^-

cyanate

nco-

570

SCN^-

thiocyanide anion

scn-

571

BO₂

Boron dioxide

bo2

572

BO₂^-

Boron dioxide anion

bo2-

573

N₂O

Nitrous oxide

n2o

574

NNS

Nitrogen sulfide

nns

575

PPO

Phosphorus oxide phosphide

ppo

576

CO₂

Carbon dioxide

co2

577

OCS

Carbonyl sulfide

cos

578

SiO₂

silicon dioxide

sio2

579

CS₂

Carbon disulfide

cs2

580

CS₂⁺

Carbon disulfide cation

cs2+

581

TiO₂

Titanium dioxide

tio2

582

SiS₂

Silicon disulfide

sis2

583

GeO₂

Germanium dioxide

geo2

584

OCSe

Carbonyl selenide

ocse

585

SCSe

Carbon sulfide selenide

scse

586

GeS₂

Germanium disulfide

ges2

587

CSe₂

Carbon diselenide

cse2

588

SCTe

Carbon sulfide Telluride

scte

589

PO₂

Phosphorus dioxide

po2

590

PO₂^-

Phosphorus dioxide anion

po2-

591

O₃

Ozone

592

SSO

Disulfur monoxide

sso

593

S₃

Sulfur trimer

594

SeO₂

Selenium dioxide

seo2

595

TeO₂

Tellurium Dioxide

teo2

596

CS₂H⁺

Carbon disulfide, protonated

cs2h+

597

HCNO

fulminic acid

hcno

598

HNCO

Isocyanic acid

hnco

599

HOCN

cyanic acid

hocn

600

HNCS

Isothiocyanic acid

hncs

601

HSCN

thiocyanic acid

hscn

602

HCO₂^-

formate anion

hco2-

603

HNNO

nitrosoazane

hnno

604

HNNO⁺

Nitrous oxide, N-protonated

hnno+

605

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

606

HNO₂

Nitrous acid

hno2

607

O₃H⁺

protonated ozone

o3h+

608

SO₂H⁺

protonated sulfur dioxide

so2h+

609

C₂H₂O

Oxirene

oxirene

610

CH₂CO

Ketene

ch2co

611

HCCOH

ethynol

hccoh

612

CH₂CS

Thioketene

ch2cs

613

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

614

NH₂NO

Nitrosamide

nh2no

615

CH₂O₂

Dioxirane

diox

616

H₂COO

Dioxymethyl radical

h2coo

617

H₂COO⁺

dioxymethyl cation

h2coo+

618

HCOOH

Formic acid

ch2o2

619

H₂O₃

Hydrogen trioxide

h2o3

620

HSSSH

trisulfane

hsssh

621

NaOCH₃

Sodium methoxide

naoch3

622

CH₂BOH

hydroxy(methylene)borane

ch2boh

623

BH₃CO

Borane carbonyl

bh3co

624

CH₃BO

Borane, methyloxo-

ch3bo

625

CH₂COH⁺

ketene, protonated

ch2coh+

626

CH₃CO

Acetyl radical

ch3co

627

CH₃CO^-

Acetyl anion

ch3co-

628

CH₃CO⁺

acetyl cation

ch3co+

629

CH₂NOH

formaldoxime

ch2noh

630

CH₃NO

nitrosomethane

ch3no

631

CHONH₂

formamide

632

CNOH₃

1,2-oxaziridine

cnoh3

633

HOCHNH

hydroxymethylimine

hochnh

634

CHSNH₂

thioformamide

chsnh2

635

NHCHSH

Methanimidothioic acid

nhchsh

636

CH₃OO

methylperoxy radical

ch3oo

637

CH₃OO^-

methylperoxy anion

ch3oo-

638

C₂H₄O

Ethylene oxide

c2h4o

639

CH₂CHOH

ethenol

ch2choh

640

CH₃CHO

Acetaldehyde

ch3cho

641

C₂H₄S

Thiirane

thiirane

642

CH₂CHSH

Ethenethiol

ch2chsh

643

CH₃CHS

Thioacetaldehyde

ch3chs

644

H₂CONH₂⁺

protonated formamide

h2conh2+

645

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

646

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

647

CH₂(OH)₂

methanediol

ch2o2h2

648

CH₃OOH

Methyl peroxide

ch3ooh

649

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

650

HSCH₂SH

Methanedithiol

ch4s2

651

H₂OH₂CO

water formaldehyde dimer

h2oh2co

652

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

653

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

654

NH₂CH₂OH

aminomethanol

nh2ch2oh

655

CH₃CH₂OH

Ethanol

etoh

656

CH₃OCH₃

Dimethyl ether

meome

657

CH₃CH₂SH

ethanethiol

etsh

658

CH₃SCH₃

Dimethyl sulfide

mesme

659

CH₃SeCH₃

dimethylselenide

dmse

660

CH₃OHH₂O

methanol water dimer

ch3ohh2o

661

H₂OCH₃OH

water methanol dimer

h2och3oh

662

ZnF₂

Zinc difluoride

znf2

663

CNF

iso cyanogen fluoride

cnf

664

FCN

Cyanogen fluoride

fcn

665

ClCN

chlorocyanogen

clcn

666

BrCN

Cyanogen bromide

brcn

667

ICN

Cyanogen iodide

icn

668

FBO

Boron monofluoride monoxide

fbo

669

BeF₂

Beryllium fluoride

bef2

670

MgF₂

Magnesium fluoride

mgf2

671

BeCl₂

Beryllium chloride

becl2

672

MgCl₂

Magnesium dichloride

mgcl2

673

CaCl₂

Calcium Chloride

cacl2

674

ZnCl₂

Zinc dichloride

zncl2

675

BeBr₂

Beryllium bromide

bebr2

676

CaBr₂

Calcium dibromide

cabr2

677

CaF₂

Calcium difluoride

caf2

678

FCO⁺

Carbonyl fluoride cation

fco+

679

FNO

Nitrosyl fluoride

fno

680

ClNO

Nitrosyl chloride

clno

681

FNS

Thionitrosyl fluoride

fns

682

FSN

Thiazyl fluoride

fsn

683

OPCl

Phosphorus oxychloride

opcl

684

BrNO

Nitrosyl bromide

brno

685

INO

Nitrosyl iodide

ino

686

CF₂

Difluoromethylene

cf2

687

CFCl

chlorofluoromethylene

cfcl

688

CCl₂

dichloromethylene

ccl2

689

SiCl₂

Dichlorosilylene

sicl2

690

GeF₂

Germanium difluoride

gef2

691

GeCl₂

Germanium dichloride

gecl2

692

CBr₂

dibromomethylene

cbr2

693

FOO

Dioxygen monofluoride radical

foo

694

ClOO

chloroperoxy radical

cloo

695

ClS₂

Sulfur chloride

cls2

696

NF₂

Difluoroamino radical

nf2

697

PF₂⁺

Phosphorus difluoride cation

pf2+

698

FClO

chlorosyl fluoride

fclo

699

F₂O

Difluorine monoxide

f2o

700

ClOF

Chlorine hypofluorite

clof

701

SF₂

sulfur difluoride

sf2

702

Cl₂O

Dichlorine monoxide

cl2o

703

SCl₂

Sulfur dichloride

scl2

704

SeF₂

Selenium difluoride

sef2

705

BrOCl

Bromine hypochlorite

brocl

706

SeCl₂

Selenium Dichloride

secl2

707

SBr₂

Sulfur dibromide

sbr2

708

SeBr₂

Selenium dibromide

sebr2

709

BrOBr

Bromine oxide

brobr

710

F₃^-

trifluoride anion

f3-

711

Cl₃^-

trichloride anion

cl3-

712

Br₃^-

tribromide anion

br3-

713

I₃^-

triiodide

i3-

714

SFCl

Sulfur chloride fluoride

sfcl

715

HCCF

Fluoroacetylene

hccf

716

HCCCl

Chloroacetylene

hcccl

717

HCCBr

bromoacetylene

hccbr

718

HFCO

formyl fluoride

hfco

719

BHF₂

Difluoroborane

bhf2

720

BHCl₂

Borane, dichloro-

bhcl2

721

CHF₂⁺

difluoromethyl cation

chf2+

722

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

723

CHCl₂⁺

dichloromethyl cation

chcl2+

724

HOClO

Chlorous acid

hoclo

725

NHF₂

difluoramine

nhf2

726

NHCl₂

dichloroamine

nhcl2

727

CH₂F₂

Methane, difluoro-

ch2f2

728

CH₂FCl

fluorochloromethane

ch2fcl

729

SiH₂F₂

difluorosilane

sih2f2

730

CH₂Cl₂

Methylene chloride

ch2cl2

731

CH₂BrF

Methane, bromofluoro-

ch2fbr

732

CH₂BrCl

Methane, bromochloro-

ch2clbr

733

CH₂FI

fluoroiodomethane

ch2fi

734

CH₂Br₂

dibromomethane

ch2br2

735

CH₂ClI

chloroiodomethane

ch2cli

736

CH₂BrI

bromoiodomethane

ch2bri

737

CH₂I₂

Diiodomethane

ch2i2

738

SiH₂Cl₂

dichlorosilane

sih2cl2

739

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

740

CH₂CHF⁺

fluoroethene cation

ch2chf+

741

C₂H₃Cl

Ethene, chloro-

ch2chcl

742

C₂H₃Br

vinyl bromide

c2h3br

743

C₂H₃I

Vinyl iodide

c2h3i

744

CH₂FOH

fluoromethanol

ch2foh

745

C₂H₅F

fluoroethane

c2h5f

746

CH₃CH₂Cl

Ethyl chloride

c2h5cl

747

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

748

C₂H₅Br

Ethyl bromide

etbr

749

C₂H₅I

Ethyl iodide

c2h5i

750

KrF₂

Krypton difluoride

krf2

751

XeF₂

Xenon difluoride

xef2

752

B₄H₁₀

Tetraborane(10)

b4h10

753

C₄⁺

Carbon tetramer cation

c4+

754

C₄H₂

Diacetylene

c4h2

755

C₂H₃CCH

1-Buten-3-yne

c2h3cch

756

C₄H₄

cyclobutadiene

cbd

757

C₄H₄

Tetrahedrane

c4h4

758

H₂CCCCH₂

Butatriene

h2cccch2

759

C₄H₆

1-Methylcyclopropene

c3100047

760

C₄H₆

Cyclobutene

c822355

761

C₄H₆

Methylenecyclopropane

c6142730

762

CH₂CCHCH₃

1,2-Butadiene

butad12

763

CH₂CHCHCH₂

1,3-Butadiene

c106990

764

CH₃CCCH₃

2-Butyne

c503173

765

CHCCH₂CH₃

1-Butyne

c107006

766

C₄H₈

methylcyclopropane

mcp

767

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

768

CH₂CHCH₂CH₃

1-Butene

bute1

769

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

770

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

771

B(CH₃)₃

trimethylborane

bme3

772

Al(CH₃)₃

trimethyl aluminum

tma

773

C(CH₃)₃

Tert-butyl radical

tbutyl

774

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

775

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

776

CH₃CH(CH₃)CH₃

Isobutane

isobutane

777

CH₃CH₂CH₂CH₃

Butane

butane

778

SiH(CH₃)₃

trimethylsilane

trimsi

779

Li₃N

trilithium nitride

li3n

780

C₂N₂

Cyanogen

c2n2

781

P₄

Phosphorus tetramer

782

As₄

Arsenic tetramer

as4

783

HCCCN

Cyanoacetylene

hcccn

784

H₂CNCN

cyanamide, methylene

ch2ncn

785

HNCCNH

Ethenediimine

hnccnh

786

C₃H₃N

acrylonitrile

ch2chcn

787

CH₃N₃

methyl azide

ch3n3

788

NH₂CCNH₂

Diaminoacetylene

daa

789

NH₂CH₂CN

Aminoacetonitrile

aan

790

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

791

C₂H₅CN

ethyl cyanide

c2h5cn

792

CH₅N₃

Guanidine

guanidine

793

C₄H₆

Bicyclo[1.1.0]butane

c157335

794

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

795

H₂NCHCHNH₂

diaminoethylene

dae

796

CH₆N₃⁺

guanidinium

ch6n3+

797

C₃H₇N

Cyclopropylamine

cpram

798

CH₇N₃

triaminomethane

tam

799

C₃H₇N

Azetidine

azet

800

C₄H₈

cyclobutane

cbutane

801

C₂H₈N₂

Ethylenediamine

ethdiam

802

CH₃NHNHCH₃

dimethyl hydrazine

dmh

803

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

804

N(CH₃)₃

Trimethylamine

trimeam

805

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

806

P(CH₃)₃

trimethylphosphine

tmp

807

N(SiH₃)₃

trisilylamine

tsa

808

As(CH₃)₃

trimethyl arsine

tmas

809

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

810

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

811

Li₂O₂

dilithium dioxide

li2o2

812

Na₂O₂

disodium dioxide

na2o2

813

K₂O₂

dipotassium dioxide

k2o2

814

C₃O

Tricarbon monoxide

c3o

815

B₂O₂

Diboron dioxide

b2o2

816

ONNO

NO dimer

onno

817

S₂N₂

Disulfur dinitride

s2n2

818

CO₃

Carbon trioxide

co3

819

CO₃^--

carbonate

co3--

820

CS₃^--

Carbonotrithioate

cs3--

821

NO₃

Nitrogen trioxide

no3

822

NO₃^-

nitrate anion

no3-

823

NO₃⁺

nitrogen trioxide cation

no3+

824

SO₃

Sulfur trioxide

so3

825

SO₃^--

Sulfate dianion

so3--

826

SeO₃

selenium trioxide

seo3

827

S₄

Sulfur tetramer

828

TeO₃

Tellurium trioxide

teo3

829

HNO₃

Nitric acid

hno3

830

NH₂NO₂

nitramide

nh2no2

831

C₂H₂CO

cyclopropenone

c2h2co

832

C₃H₂O

Propadienal

c3h2o

833

HCCCHO

2-propynal

hcccho

834

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

835

H₂CO₃

Carbonic acid

h2co3

836

H₂CS₃

thiocarbonic acid

h2cs3

837

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

838

H₂SO₃

Sulfurous acid

h2so3

839

C₂H₃NO

Nitrosoethylene

c2h3no

840

CH₃NCO

methylisocyante

ch3nco

841

HOCH₂CN

cyanomethanol

hoch2cn

842

CH₃COO^-

acetate anion

ch3coo-

843

CH₃NO₂

Methane, nitro-

ch3no2

844

CH₃ONO

Methyl nitrite

ch3ono

845

NH₂COOH

Carbamic acid

nh2cooh

846

H₃BO₃

Boric acid

h3bo3

847

H₃AlO₃

Aluminum hydroxide

h3alo3

848

H₃CO₃⁺

carbonic acid, protonated

h3co3+

849

C₃H₄O

2-Propyn-1-ol

c107197

850

C₃H₄O

allenol

c9000071

851

C₃H₄O

Cyclopropanone

cpone

852

C₃H₄O

Methylketene

c6004440

853

CH₂CHCHO

Acrolein

c3h4o

854

NH₂CONH₂

Urea

urea

855

NH₂CONH₂⁺

Urea cation

urea+

856

NH₂CSNH₂

Thiourea

thiourea

857

C₂H₄O₂

1,3-dioxetane

c2h4o2

858

CH₃COOH

Acetic acid

ch3cooh

859

CH₃OCHO

methyl formate

ch3ocho

860

CHOCH₂OH

hydroxy acetaldehyde

haa

861

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

862

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

863

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

864

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

865

HCOOHH₂O

Formic acid water dimer

hcoohh2o

866

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

867

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

868

CH₃C(OH)=NH

Ethaninidic acid

eia

869

CH₃CHNOH

Acetaldoxime

acetaldoxime

870

CH₃CONH₂

Acetamide

acetamide

871

HCONHCH₃

N-methylformamide

nmfa

872

CH₃CSNH₂

Ethanethioamide

ch3csnh2

873

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

874

H₂NCOHNH₂⁺

urea, protonated

ureah+

875

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

876

C₃H₅OH

Cyclopropanol

cproh

877

C₃H₆O

2-Propen-1-ol

c107186

878

C₃H₆O

Acetone enol

enol

879

C₃H₆O

Oxetane

oxetane

880

C₃H₆O

Propylene oxide

prox

881

CH₃CH₂CHO

Propanal

propanal

882

CH₃COCH₃

Acetone

acetone

883

C₃H₆S

Thietane

thietane

884

C₃H₆S

Thiirane, methyl-

methiirane

885

CH₃CSCH₃

Thioacetone

ch3csch3

886

C₂H₆O₂

1,2-Ethanediol

ethdiol

887

CH₃OOCH₃

dimethylperoxide

dmp

888

CH₃SOCH₃

Dimethyl sulfoxide

dmso

889

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

890

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

891

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

892

HOCH₂CH₂NH₂

monoethanolamine

mea

893

C₃H₇OH

1-Propanol

proh

894

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

895

CH₃OC₂H₅

Ethane, methoxy-

etome

896

C₃H₇SH

1-Propanethiol

prsh

897

CH₃CHSHCH₃

2-Propanethiol

isoprsh

898

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

899

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

900

Li₂F₂

Lithium fluoride dimer

li2f2

901

Na₂F₂

Sodium Fluoride Dimer

na2f2

902

Na₂Cl₂

Disodium dichloride

na2cl2

903

C₂F₂

difluoroacetylene

c2f2

904

C₂Cl₂

dichloroacetylene

c2cl2

905

FNO₂

Nitryl fluoride

fno2

906

FONO

Nitrosyl hypofluorite

fono

907

ClNO₂

Nitryl chloride

clno2

908

N₂F₂

(Z)-Difluorodiazene

n2f2_z

909

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

910

CF₂O

Carbonic difluoride

f2co

911

CCl₂O

Phosgene

cl2co

912

Cl₂CS

Thiophosgene

cl2cs

913

BF₃

Borane, trifluoro-

bf3

914

AlF₃

Aluminum trifluoride

alf3

915

BClF₂

Chlorodifluoroborane

bclf2

916

AlF₂Cl

Aluminum chloride difluoride

alclf2

917

ScF₃

Scandium trifluoride

ScF3

918

AlFCl₂

Aluminum dichloride fluoride

alcl2f

919

BCl₃

Borane, trichloro-

bcl3

920

GaF₃

Gallium trifluoride

gaf3

921

AlCl₃

Aluminum trichloride

alcl3

922

GaCl₃

Gallium trichloride

gacl3

923

BBr₃

Boron tribromide

bbr3

924

AlBr₃

Aluminum Bromide

albr3

925

ClO₃

Chlorine trioxide

clo3

926

ClO₃^-

chlorate anion

clo3-

927

BrO₃^-

Bromate anion

bro3-

928

CF₃

Trifluoromethyl radical

cf3

929

SiCl₃

trichlorosilyl radical

sicl3

930

SiCl₃⁺

trichlorosilyl cation

sicl3+

931

FOOF

Perfluoroperoxide

foof

932

ClO₂F

Chloryl fluoride

clo2f

933

F₂SO

Thionyl Fluoride

f2so

934

ClOOCl

Dichlorine dioxide

cloocl

935

FSSF

Difluorodisulfane

fssf

936

S₂F₂

Thio-thionyl fluoride

s2f2

937

SOCl₂

thionyl chloride

socl2

938

SSCl₂

Thiothionyl chloride

sscl2

939

SeOCl₂

selenium oxychloride

seocl2

940

NF₃⁺

Nitrogen trifluoride cation

nf3+

941

PF₃

Phosphorus trifluoride

pf3

942

NCl₃

nitrogen trichloride

ncl3

943

AsF₃

Arsenic trifluoride

asf3

944

PCl₃

Phosphorus trichloride

pcl3

945

SbF₃

Antimony Trifluoride

sbf3

946

AsCl₃

Arsenous trichloride

ascl3

947

SbCl₃

Antimony Trichloride

sbcl3

948

PBr₃

Phosphorus tribromide

pbr3

949

AsBr₃

Arsenic tribromide

asbr3

950

NI₃

Nitrogen triiodide

ni3

951

PI₃

Phosphorus triiodide

pi3

952

ClSSCl

Disulfur dichloride

s2cl2

953

ClF₃

Chlorine trifluoride

clf3

954

BrF₃

Bromine trifluoride

brf3

955

IF₃

iodone trifluoride

if3

956

HClO₃

Chloric Acid

hclo3

957

CHF₃

Methane, trifluoro-

chf3

958

CHF₂Cl

difluorochloromethane

chf2cl

959

SiHF₃

trifluorosilane

sihf3

960

CHFCl₂

fluorodichloromethane

chfcl2

961

CDCl₃

trichloromethane-d

cdcl3

962

CHCl₃

Chloroform

chcl3

963

CHBrF₂

Methane, bromodifluoro-

chbrf2

964

SiHCl₃

Trichlorosilane

sihcl3

965

CHFClBr

fluorochlorobromomethane

chfclbr

966

CHF₂I

difluoroiodomethane

chf2i

967

CHBr₂F

dibromofluoromethane

chbr2f

968

CHFClI

fluorochloroiodomethane

chfcli

969

CHCl₂I

dichloroiodomethane

chcl2i

970

CHBr₃

bromoform

chbr3

971

CHI₃

Iodoform

chi3

972

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

973

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

974

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

c2h2f2e

975

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

c2h2f2z

976

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

977

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

978

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

979

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

980

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

981

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

982

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

chclchclz

983

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

984

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

chbrchbre

985

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

chbrchbrz

986

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

987

CH₃COF

Acetyl fluoride

ch3cof

988

CH₃COCl

Acetyl Chloride

ch3cocl

989

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

990

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

991

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

992

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

993

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

994

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

995

CH₂CFCH₃

2-fluoropropene

2fpro

996

CH₂CHCH₂F

Allyl Fluoride

allylf

997

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

998

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

999

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

1000

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

1001

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

1002

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

1003

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

1004

CH₂FCH₂CH₃

1-Fluoropropane

prf1

1005

CH₃CHFCH₃

2-Fluoropropane

prf2

1006

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

1007

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

1008

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

1009

B₅H₉

pentaborane9

b5h9

1010

C₅H₄

pentatetraene

ptrene

1011

C₅H₅^-

cylopentadienyl anion

c5h5-

1012

C₅H₆

1,3-Cyclopentadiene

c542927

1013

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

1014

C₅H₆

3-Penten-1-yne, (E)-

c2004695

1015

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

1016

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

1017

C₅H₆

Cyclopropylacetylene

c6746947

1018

C₅H₆

Propellane

propellane

1019

C₅H₇

1,3-pentadienyl radical

pdyl

1020

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

1021

C₅H₈

1,2-Pentadiene

c591957

1022

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

1023

C₅H₈

1,3-Pentadiene, (E)-

c2004708

1024

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

1025

C₅H₈

1,4-Pentadiene

c591935

1026

C₅H₈

1-pentyne

a1pentyne

1027

C₅H₈

2,3-Pentadiene

c591968

1028

C₅H₈

Bicyclo[1.1.1]pentane

bcp

1029

C₅H₈

Cyclobutane, methylene-

c1120565

1030

C₅H₈

Cyclopentene

c142290

1031

C₅H₈

Ethenylcyclopropane

c693867

1032

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1033

C₅H₁₀

1-Butene, 2-methyl-

c563462

1034

C₅H₁₀

2-Butene, 2-methyl-

c513359

1035

C₅H₁₀

2-Pentene, (E)-

c646048

1036

C₅H₁₀

2-Pentene, (Z)-

c627203

1037

C₅H₁₀

Cyclopentane

c287923

1038

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1039

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1040

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1041

C₅H₁₂

Butane, 2-methyl-

buta2

1042

C₅H₁₂

Pentane

pentane

1043

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1044

Si(CH₃)₄

tetramethylsilane

tms

1045

N₂O₃

Dinitrogen trioxide

n2o3

1046

C₃H₂N₂

Malononitrile

c3h2n2

1047

CH₂N₄

1H-Tetrazole

1htz

1048

C₃H₃N₂^-

imidizolyl anion

im-

1049

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1050

C₄H₄N^-

pyrrolide anion

c4h4n-

1051

C₃H₄N₂

1H-Pyrazole

1hpyraz

1052

C₃H₄N₂

2H-Imidazole

imid2h

1053

C₃H₄N₂

4H-Imidazole

imid4h

1054

C₄H₅N

(E)-2-Butenenitrile

c627269

1055

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1056

C₄H₅N

2H-pyrrole

pyrrole2

1057

C₄H₅N

3H-pyrrole

pyrrole3

1058

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1059

C₄H₅N

Pyrrole

pyrrole

1060

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1061

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1062

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1063

C₄H₆N⁺

pyrrole, protonated

ppyr

1064

C₃H₆N₂

3-Aminopropionitrile

c151188

1065

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1066

CH₃CH₂CH₂CN

Butanenitrile

c109740

1067

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1068

C₅H₈

Spiropentane

c157404

1069

C₄H₉N

Cyclobutylamine

cbam

1070

C₄H₉N

Pyrrolidine

pyrrolidine

1071

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1072

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1073

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1074

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1075

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1076

NH(C₂H₅)₂

diethylamine

dea

1077

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1078

C₃O₂

Carbon suboxide

c3o2

1079

C₃O₂⁺

Carbon suboxide cation

c3o2+

1080

B₂O₃

diboron trioxide

b2o3

1081

MgCO₃

Magnesium Carbonate

mgco3

1082

BeCO₃

Beryllium Carbonate

beco3

1083

CaCO₃

Calcium Carbonate

caco3

1084

ONONO

Nitrosyl nitrite

onono

1085

PO₄^---

phosphate

po4---

1086

SO₄^--

sulfate

so4--

1087

HOONO₂

peroxy nitric acid

hoono2

1088

HSO₄^-

bisulfate anion

hso4-

1089

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1090

C₃H₂O₂

Propiolic acid

c3h2o2

1091

CHOCOOH

oxo acetic acid

oaa

1092

CHOOCHO

diformyl ether

choocho

1093

H₂SO₄

Sulfuric acid

h2so4

1094

H₂SeO₄

Selenic acid

h2seo4

1095

C₃H₃NO

Isoxazole

isox

1096

C₃H₃NO

Oxazole

oxazole

1097

C₃H₃NS

Thiazole

thiazole

1098

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1099

CH₃NO₃

Methyl nitrate

ch3no3

1100

H₃PO₄

Phosphoric Acid

h3po4

1101

C₄H₄O

Furan

furan

1102

C₄H₄O⁺

Furan cation

furan+

1103

CH₃COCCH

3-butyn-2-one

c1423605

1104

C₄H₄S

Thiophene

furans

1105

C₄H₄Se

selenophene

c4h4se

1106

C₃H₄O₂

β–Propiolactone

beta

1107

C₃H₄O₂

2-Propenoic acid

propenoic2

1108

C₃H₄O₂

Methyl glyoxal

megly

1109

C₃H₄O₂

propanedial

1110

C₃H₄O₂

propenalol

1111

HOCHCCHOH

allenediol

aldiol

1112

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1113

C₂H₄O₃

trioxolane124

triox

1114

HOCH₂COOH

Hydroxyacetic acid

hac

1115

CH₂CHCONH₂

Acrylamide

c79061

1116

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1117

CH₅N₃S

Hydrazinecarbothioamide

c79196

1118

H₂NCH₂COOH

Glycine

glycine

1119

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1120

C₄H₆O

cis-2-butenal

butenal2c

1121

C₄H₆O

Cyclobutanone

cbutone

1122

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1123

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1124

CH₂CHOCHCH₂

Vinyl ether

vinylether

1125

CHOCHCHCH₃

2-Butenal

butenal2

1126

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1127

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1128

CH₂CHSCHCH₂

Divinyl sulfide

divis

1129

C₂H₆N₂O

Urea, methyl-

c598505

1130

C₃H₆O₂

1,3-Dioxolane

dioxolane

1131

CH₃CH₂COOH

Propanoic Acid

propanoic

1132

CH₃COOCH₃

methyl acetate

aame

1133

HCOOC₂H₅

Ethyl formate

faee

1134

C₂H₆O₂S

Dimethyl sulfone

c67710

1135

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1136

C₃H₇NO

dimethylformamide

dmf

1137

C₃H₇NO

Propanamide

propanam

1138

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1139

C₄H₈O

Cyclobutanol

c2919235

1140

C₄H₈O

Furan, tetrahydro-

thf

1141

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1142

CH₃COCH₂CH₃

2-Butanone

buta2one

1143

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1144

CHOCH₂CH₂CH₃

Butanal

butanal

1145

C₄H₈S

Thiophene, tetrahydro-

tht

1146

C₃H₈O₂

1,3-Propanediol

c504632

1147

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1148

C₃H₈O₂

Methane, dimethoxy-

c109875

1149

C₃H₈O₂

Propylene glycol

c57556

1150

C₃H₈S₂

1,3-Propanedithiol

c109808

1151

C₄H₁₀O

1-Butanol

butanol1

1152

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1153

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

1154

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1155

C₄H₁₀O

Ethoxy ethane

etoet

1156

C₄H₁₀O

Methyl propyl ether

meopr

1157

C₄H₁₀O

Propane, 2-methoxy-

c598538

1158

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1159

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1160

C₂H₅SC₂H₅

Diethyl sulfide

etset

1161

C₄H₉SH

1-Butanethiol

bush

1162

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1163

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1164

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1165

FNO₃

Fluorine nitrate

fno3

1166

ClONO₂

Chlorine nitrate

clono2

1167

BrONO₂

Bromine nitrate

brono2

1168

TiCl₄

Titanium tetrachloride

ticl4

1169

ClO₄^-

perchlorate anion

clo4-

1170

BF₄^-

tetrafluoroboron anion

bf4-

1171

ClFO₃

Perchloryl fluoride

clfo3

1172

SO₂F₂

Sulfuryl fluoride

so2f2

1173

SO₂Cl₂

Sulfuryl chloride

so2cl2

1174

F₃NO

Nitrogen trifluoride oxide

f3no

1175

F₃PO

Phosphoryl fluoride

pf3o

1176

Cl₃PO

Phosphoryl chloride

pcl3o

1177

CF₄

Carbon tetrafluoride

cf4

1178

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1179

SiF₄

Silicon tetrafluoride

sif4

1180

CF₂Cl₂

difluorodichloromethane

cf2cl2

1181

TiF₄

Titanium tetrafluoride

tif4

1182

CFCl₃

Trichloromonofluoromethane

cfcl3

1183

CF₃Br

Bromotrifluoromethane

cf3br

1184

GeF₄

Germanium tetrafluoride

gef4

1185

CCl₄

Carbon tetrachloride

ccl4

1186

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1187

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1188

SiCl₄

Silane, tetrachloro-

sicl4

1189

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1190

CF₃I

trifluoroiodomethane

cf3i

1191

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1192

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1193

GeCl₄

Germanium Tetrachloride

gecl4

1194

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1195

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1196

CCl₃I

trichloroiodomethane

ccl3i

1197

CFBr₃

fluorotribromomethane

cfbr3

1198

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1199

CBr₃Cl

tribromochloromethane

cbr3cl

1200

CF₂I₂

difluorodiiodomethane

cf2i2

1201

CBr₄

Carbon tetrabromide

cbr4

1202

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1203

SiBr₄

Silicon tetrabromide

sibr4

1204

CBr₃I

tribromoiododmethane

cbr3i

1205

GeBr₄

Germanium tetrabromide

gebr4

1206

CI₄

tetraiodomethane

ci4

1207

SiI₄

silicon tetraiodide

sii4

1208

ClOF₃

Chlorine trifluoride oxide

clof3

1209

SF₄

Sulfur tetrafluoride

sf4

1210

SeF₄

Selenium tetrafluoride

sef4

1211

SCl₄

Sulfur tetrachloride

scl4

1212

C₂HF₃

Trifluoroethylene

c2hf3

1213

CHClCCl₂

Trichloroethylene

chclccl2

1214

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1215

HClO₄

perchloric acid

hclo4

1216

HSO₃F

Fluorosulfonic acid

hso3f

1217

CF₃OH

trifluoromethanol

cf3oh

1218

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1219

CHClCCHCl

1,3-dichloroallene

chclcchcl

1220

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1221

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1222

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1223

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1224

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1225

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1226

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1227

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1228

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1229

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1230

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1231

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1232

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1233

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1234

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1235

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1236

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1237

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1238

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1239

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1240

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1241

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1242

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1243

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1244

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

1245

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

1246

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1247

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1248

C₄H₉F

1-fluorobutane

butaf1

1249

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1250

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1251

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1252

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1253

XeF₄

Xenon tetrafluoride

xef4

1254

C₂H₂N₂O

Furazan

furazan

1255

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1256

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1257

C₆H₂

hexatriyne

c6h2

1258

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

1259

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

1260

C₆H₄

Benzyne

benzyne

1261

C₆H₅

phenyl

1262

C₆H₅^-

phenyl anion

phenyl-

1263

C₆H₆

Prismane

prismane

1264

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1265

C₆H₆

2,4-Hexadiyne

hexadiyne

1266

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1267

C₆H₆

Benzene

benzene

1268

C₆H₆

Benzvalene

1269

C₆H₆

Dewar Benzene

dewar

1270

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1271

C₆H₆

Trimethylenecycopropane

tmcp

1272

C₆H₆⁺

Benzene cation

c6h6+

1273

C₆H₇⁺

benzene, protonated

c6h7+

1274

C₆H₈

(E)-hexa-1,3,5-triene

c821078

1275

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

1276

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

1277

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1278

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1279

C₆H₈

3-Methylenecyclopentene

c930267

1280

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1281

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

c30830207

1282

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1283

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1284

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1285

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1286

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1287

C₆H₁₀

1,5-Hexadiene

c592427

1288

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1289

C₆H₁₀

1-Hexyne

hexyne1

1290

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

1291

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

1292

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

1293

C₆H₁₀

2-Hexyne

c764352

1294

C₆H₁₀

3-Hexyne

hexyne3

1295

C₆H₁₀

cyclohexene

1296

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1297

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1298

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1299

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1300

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

1301

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

dmcb13t

1302

C₆H₁₂

(E)-2-Hexene

e2hexene

1303

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1304

C₆H₁₂

(E)-hex-3-ene

e3hexene

1305

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1306

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1307

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1308

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1309

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1310

C₆H₁₂

3-methylenepentane

c760214

1311

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1312

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1313

C₆H₁₂

Cyclohexane

cyclohexane

1314

C₆H₁₂

Cyclopentane, methyl-

c96377

1315

C₆H₁₂

Ethylcyclobutane

c4806615

1316

C₆H₁₂

hex-1-ene

hexene1

1317

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1318

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1319

C₆H₁₄

Hexane

hexane

1320

C₆H₁₄

Pentane, 2-methyl-

penta2

1321

C₆H₁₄

Pentane, 3-methyl-

penta3

1322

C₄N₂

2-Butynedinitrile

c4n2

1323

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

n3p3

1324

C₄H₂N₂

Fumaronitrile

c4h2n2

1325

C₂H₂N₄

sym-tetrazine

ttz

1326

C₃H₃N₃

1,3,5-Triazine

triazine135

1327

CH₃N₅

5-Aminotetrazole

c4418615

1328

C₄H₄N₂

1,3-Diazine

diazine13

1329

C₄H₄N₂

Pyrazine

pyrazine

1330

C₄H₄N₂

Pyridazine

pyridazine

1331

C₄H₄N₂

Succinonitrile

c110612

1332

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1333

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1334

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1335

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1336

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1337

C₅H₅N

Pyridine

pyridine

1338

B₃N₃H₆

borazine

1339

C₆H₆

Fulvene

fulvene

1340

C₅H₆N⁺

Pyridinium

c5h6n

1341

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1342

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1343

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1344

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1345

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1346

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1347

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1348

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1349

C₅H₉N

Pentanenitrile

c110598

1350

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1351

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1352

C₅H₁₁N

Cyclopentanamine

cypentam

1353

C₅H₁₁N

Piperidine

piper

1354

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1355

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1356

Li₂CO₃

Lithium Carbonate

li2co3

1357

Na₂CO₃

Sodium Carbonate

na2co3

1358

C₂O₄^--

oxalate anion

c2o4

1359

MgSO₄

Magnesium Sulfate

mgso4

1360

N₂O₄

Dinitrogen tetroxide

n2o4

1361

C₃H₂O₃

vinylene carbonate

vica

1362

C₂H₂O₄

Oxalic Acid

oxalic

1363

C₂H₃NO₃

Oxamic acid

oxamic

1364

C₄H₄O₂

2(5H)-Furanone

furanone

1365

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1366

C₂H₄N₂O₂

Oxalamide

oxalamide

1367

C₂H₄N₂S₂

Ethanedithioamide

c79403

1368

C₂H₄CO₃

Ethylene carbonate

etco3

1369

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1370

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1371

C₂H₄O₄

Formic acid dimer

fadimer

1372

C₄H₅NO

3-Methylisoxazole

isox3m

1373

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1374

C₄H₅NS

4-Methylthiazole

c693958

1375

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1376

C₅H₆O

2H-Pyran

pyran2

1377

C₅H₆O

2-methylfuran

furan2m

1378

C₅H₆O

3-Methylfuran

furan3m

1379

C₅H₆O

Pentadienal

pdal

1380

C₅H₆S

Thiophene, 2-methyl-

c554143

1381

C₅H₆S

Thiophene, 3-methyl-

c616444

1382

C₄H₆O₂

γ–Butyrolactone

c96480

1383

C₄H₆O₂

2,3-Butanedione

c431038

1384

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1385

C₄H₆O₂

Crotonic Acid

crot

1386

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1387

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1388

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1389

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1390

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1391

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1392

C₄H₆OS

Vinyl sulfoxide

c1115157

1393

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1394

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1395

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1396

C₃H₆O₃

1,3,5-Trioxane

trioxane

1397

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1398

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1399

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1400

C₄H₇NO

2-Pyrrolidinone

c616455

1401

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1402

C₄H₇NO

Methacrylamide

c79390

1403

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

1404

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1405

C₃H₇ONO

Propyl nitrite

prono

1406

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1407

CH₃CH(NH₂)COOH

Alanine

alanine

1408

CH₃NHCH₂COOH

Sarcosine

sarcosine

1409

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1410

NH₂COOC₂H₅

Urethane

urethane

1411

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1412

C₅H₈O

Cyclopentanone

c120923

1413

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

1414

C₅H₈O

Methyl cyclopropyl ketone

c765435

1415

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1416

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1417

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1418

C₄H₈O₂

1,3-Dioxane

dioxan13

1419

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1420

C₄H₈O₂

1,4-Dioxane

dioxan14

1421

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1422

C₄H₈O₂

Ethyl acetate

c141786

1423

C₄H₈OS

s-Ethyl thioacetate

c625605

1424

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1425

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1426

C₄H₉NO

Butanamide

c541355

1427

C₄H₉NO

Propanamide, 2-methyl-

c563837

1428

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1429

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1430

C₅H₁₀O

2-methylbutyraldehyde

2meba

1431

C₅H₁₀O

2-Pentanone

mpk

1432

C₅H₁₀O

3-Pentanone

dek

1433

C₅H₁₀O

Cyclopentanol

c96413

1434

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1435

C₅H₁₀O

Pentanal

pal

1436

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1437

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1438

C₅H₁₀S

Cyclopentanethiol

c1679078

1439

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1440

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1441

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1442

C₄H₁₀O₂

1,3-Butanediol

budiol13

1443

C₄H₁₀O₂

1,4-Butanediol

budiol14

1444

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1445

C₄H₁₀OS

Diethyl sulfoxide

c70291

1446

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1447

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1448

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1449

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1450

C₅H₁₂O

1-Pentanol

pentanol1

1451

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1452

C₅H₁₂O

2-Pentanol

peol2

1453

C₅H₁₂O

3-Pentanol

pentan3ol

1454

C₅H₁₂O

Butane, 1-methoxy-

meobu

1455

C₅H₁₂O

Propane, 1-ethoxy-

proet

1456

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1457

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1458

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1459

C₅H₁₂S

1-Pentanethiol

c110667

1460

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1461

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1462

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1463

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1464

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1465

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1466

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

c6163640

1467

C₄F₂

difluorobutadiyne

c4f2

1468

ClCOClCO

Oxalyl chloride

oxcl

1469

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1470

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1471

B₂F₄

Diboron tetrafluoride

b2f4

1472

B₂Cl₄

Diboron tetrachloride

b2cl4

1473

C₂F₄

Tetrafluoroethylene

c2f4

1474

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1475

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1476

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1477

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

cfclcclf

1478

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

cfclcfcl

1479

C₂FCl₃

fluorotrichloroethene

c2fcl3

1480

C₂Cl₄

Tetrachloroethylene

c2cl4

1481

C₂Br₄

tetrabromoethene

c2br4

1482

CF₃OF

Trifluoromethylhypofluorite

cf3of

1483

SiF₅^-

silicon pentafluoride anion

sif5-

1484

SOF₄

Sulfur tetrafluoride oxide

sof4

1485

PF₅

Phosphorus pentafluoride

pf5

1486

AsF₅

Arsenic pentafluoride

asf5

1487

PCl₅

Phosphorus pentachloride

pcl5

1488

SF₅⁺

pentafluoro sulfur cation

sf5+

1489

SbCl₅

Antimony pentachloride

sbcl5

1490

BrF₅

bromine pentafluoride

brf5

1491

ClF₅

chlorinepentafluoride

clf5

1492

IF₅

pentafluoroiodine

if5

1493

CF₃CHO

trifluoroacetaldehyde

cf3cho

1494

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

chfclchclf

1495

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1496

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1497

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

chfclchfcl

1498

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1499

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

chcl2chcl2

1500

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1501

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1502

CF₃COOH

trifluoroacetic acid

cf3cooh

1503

C₄H₃ClO

Furan, 2-chloro

fur2cl

1504

C₄H₃ClO

Furan,3-chloro

fur3cl

1505

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1506

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1507

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1508

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1509

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1510

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

1511

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

1512

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1513

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1514

C₄H₈O₂

Butanoic acid

bua

1515

C₆H₅CH₂

benzyl radical

benzyl

1516

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1517

C₆H₅CH₃

toluene

1518

C₇H₈

cycloheptatriene

cht

1519

C₇H₈

Norbornadiene

norbor

1520

C₇H₈

Quadricyclane

qucy

1521

C₇H₁₂

Norbornane

nor

1522

C₇H₁₄

cycloheptane

c7h14

1523

C₇H₁₆

2-methylhexane

2mhex

1524

C₇H₁₆

3-methylhexane

hex3m

1525

C₇H₁₆

heptane

1526

CH(CN)₃

tricyanomethane

mecn3

1527

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1528

C₆H₇N

2-Methylpyridine

1529

C₆H₅NH₂

aniline

1530

C₆H₁₃N

2-Methylpiperidine

pip2m

1531

C₆H₁₃N

cyclohexanamine

cham

1532

C₆H₁₅N

triethylamine

tea

1533

N₂O₅

Dinitrogen pentoxide

n2o5

1534

C₄H₂O₃

Maleic Anhydride

malan

1535

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1536

C₅H₄O₂

furfural

1537

C₅H₅NO

2(1H)-Pyridinone

c72762006

1538

C₅H₅NO

2(3H)-Pyridinone

c9000048

1539

C₅H₅NO

2(5H)-Pyridinone

c9000037

1540

C₅H₅NO

2-Pyridinol

c109104

1541

C₅H₅NO

3(2H)-Pyridinone

c9000004

1542

C₅H₅NO

3(4H)-Pyridinone

c9000026

1543

C₅H₅NO

3(6H)-Pyridinone

c9000015

1544

C₅H₅NO

3-Pyridinol

c109002

1545

C₅H₅NO

4(1H)-Pryidinone

c9000060

1546

C₅H₅NO

4(3H)-Pryidinone

c9000059

1547

C₅H₅NO

4-Pyridinol

c626642

1548

C₆H₅OH

phenol

1549

C₆H₆O

2,4-Cyclohexadienone

c24599573

1550

C₆H₆O

2,5-Cyclohexadienone

c5664335

1551

C₆H₅SH

Benzenethiol

phsh

1552

HO₂CCHNH₂CH₂OH

Serine

serine

1553

C₅H₈O₂

Acetylacetone

acac

1554

C₄H₈O₂S

Sulfolane

sulfolane

1555

C₇H₁₀

Norbornene

norbornene

1556

CH(C₂H₃)₃

trivinyl methane

tvm

1557

C₆H₁₀O

cyclohexanone

chexo

1558

C₆H₁₂O

hexanal

c6h12o

1559

C₆H₁₂O

Oxepane

oxepane

1560

C₃H₇OC₃H₇

di-n-propyl ether

propr

1561

F₂CCCF₂

tetrafluoroallene

pfa

1562

CF₃COO^-

trifluoro acetate anion

cf3coo-

1563

CF₃COF

trifluoroacetyl fluoride

cf3cof

1564

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1565

PF₆^-

Hexafluorophosphate ion

pf6-

1566

SF₆

Sulfur Hexafluoride

sf6

1567

SeF₆

Selenium hexafluoride

sef6

1568

SF₅Cl

sulfur chloropentafluoride

sf5cl

1569

CF₃CHF₂

pentafluoroethane

cf3chf2

1570

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1571

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

1572

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

1573

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1574

C₆H₅F

Fluorobenzene

bzf

1575

C₆H₅Cl

chlorobenzene

bzcl

1576

C₆H₅Br

bromobenzene

bzbr

1577

C₈H₆

Calicene

calicene

1578

C₆H₅CCH

phenylacetylene

phac

1579

C₈H₆

benzocyclobutadiene

bcbd

1580

C₈H₆

Pentalene

pentalene

1581

C₆H₅CHCH₂

Styrene

styrene

1582

C₈H₈

cubane

1583

C₈H₈

cyclooctatetraene

cot

1584

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1585

CH₃C₆H₄CH₃

meta-xylene

mxylene

1586

CH₃C₆H₄CH₃

paraxylene

pxylene

1587

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1588

C₈H₁₆

cyclooctane

cyclooct

1589

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1590

C₈H₁₈

Octane

c8h18

1591

C₆H₅CN

phenyl cyanide

phcn

1592

C₆H₁₂N₂

Triethylenediamine

ted

1593

C₄O₄^--

squarate dianion

c4o4--

1594

S₄N₄

Tetrasulfur tetranitride

s4n4

1595

S₈

Octasulfur

1596

C₆H₄O₂

parabenzoquinone

pbq

1597

C₄H₄N₂O₂

Uracil

uracil

1598

C₆H₅OCH₃

Anisole

anisole

1599

C₅H₉NO₂

Proline

proline

1600

C₆H₁₂O₂

Methyl pivalate

c598981

1601

C₆H₁₂O₂

Hexanoic acid

hexa

1602

C₄F₄

tetrafluorcyclobutadiene

c4f4

1603

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1604

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1605

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

cf2clcfcl2

1606

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

1607

C₂F₆

hexafluoroethane

c2f6

1608

C₂Cl₆

hexachloroethane

c2cl6

1609

IF₇

Iodine heptafluoride

if7

1610

C₆H₄F₂

metadifluorobenzene

mdfb

1611

C₆H₄F₂

orthodifluorobenzene

odfb

1612

C₆H₄F₂

1,4-difluorobenzene

pdfb

1613

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1614

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1615

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1616

C₆H₅NO

nitrosobenzene

bzno

1617

C₉H₈

Indene

indene

1618

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

snt

1619

C₉H₁₂

n-propyl benzene

prbz

1620

C₉H₂₀

Nonane

nonane

1621

C(CN)₄

tetracyanomethane

c5n4

1622

C₅H₄N₄

purine

1623

C₈H₇N

Indole

indole

1624

C₃H₃N₃O₃

cyanuric acid

cyanuric

1625

C₆H₅NO₂

Nitrobenzene

c6h5no2

1626

C₆H₅COOH

benzoic acid

benzo

1627

CH₃COC₆H₅

acetophenone

acph

1628

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

c3cl3n3

1629

C₃F₆

hexafluoropropene

c3f6

1630

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1631

C₈H₁₈O

1-Octanol

octanol

1632

C₁₀H₈

Azulene

azu

1633

C₁₀H₈

naphthalene

naph

1634

C₁₀H₁₀

bullvalene

bullv

1635

C₁₀H₁₆

adamantane

1636

C₆N₄

Tetracyanoethylene

tcne

1637

C₁₀H₂₂

Decane

decane

1638

C₄F₆

perfluorobutadiene

c4f6

1639

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1640

C₃F₈

perfluoropropane

c3f8

1641

Fe(CO)₅

Iron pentacarbonyl

ipc

1642

Fe(C₅H₅)₂

ferrocene

fecp2

1643

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1644

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1645

C₁₂H₈

Acenaphthylene

acenaph

1646

C₁₂H₈

biphenylene

biph

1647

C₁₂H₁₀

biphenyl

1648

C₁₂H₁₀

Heptalene

heptalene

1649

C₆H₁₂O₆

Inositol

inositol

1650

C₆F₆

hexafluorobenzene

c6f6

1651

S₂F₁₀

disulphur decafluoride

s2f10

1652

C₁₃H₁₀

Fluorene

fluorene

1653

C₁₄H₁₀

Anthracene

anth

1654

C₁₄H₁₀

Phenanthrene

phenanthrene

1655

C₁₄H₁₄

Bibenzyl

bibenzyl

1656

C₁₂H₁₀N₂

azobenzene

1657

C₆H₅COC₆H₅

benzophenone

1658

C₁₆H₁₀

Pyrene

pyrene

1659

C₁₈H₁₂

Tetracene

tetracene

1660

C₁₉H₁₆

Triphenylmethane

tpm

1661

C₂₄H₁₂

Coronene

coronene

1662

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Resources > Info on Results > Calculations Done > Method and basis set