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 /3-21G*

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	K	Potassium atom	²S	K_h
15	K^-	Potassium atom anion	¹S	K_h
16	K⁺	Potassium atom cation	¹S	K_h
17	Cu^-	Copper atom anion	¹S	K_h
18	Cu⁺	Copper atom cation	¹S	K_h
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	CuH	Copper monohydride	¹Σ	C_∞v
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg^-	Magnesium atom anion	²P	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	Ca^-	Calcium atom anion	²D	K_h
28	Ca⁺	Calcium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	MgH	magnesium monohydride	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH	Zinc monohydride	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	⁴Σ	C_∞v
48	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
49	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
50	BH₂^-	boron dihydride anion	³B₁	C_2v
51	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
52	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
53	BH₃⁺	boron trihydride cation	²E^'	D_3h
54	BH₃⁺	boron trihydride cation	²B₂	C_2v
55	BH₃⁺	boron trihydride cation		C_2v
56	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
57	AlH₃^-	aluminum trihydride anion		C_3v
58	AlH₃⁺	aluminum trihydride cation	²E	D_3h
59	ScH₃	Scandium trihydride	¹A₁	C_3v
60	BH₄	borohydride	²B₂	C_2v
61	BH₄^-	borohydride anion	¹A₁	T_d
62	C	Carbon atom	³P₀	K_h
63	C^-	Carbon atom anion	²D	K_h
64	C⁺	Carbon atom cation	²P	K_h
65	Si	Silicon atom	³P	K_h
66	Si^-	Silicon atom anion	⁴S	K_h
67	Si⁺	Silicon atom cation	²P	K_h
68	Ge	Germanium atom	³P	K_h
69	Ge^-	Germanium anion	⁴S	K_h
70	Sn	Tin atom
71	CH	Methylidyne	²Π_1/2	C_∞v
72	SiH	Silylidyne	²Π	C_∞v
73	SiH^-	silicon monohydride anion	³Σ	C_∞v
74	GeH	germylidene	²Π	C_∞v
75	CH₂	Methylene	³B₁	C_2v
76	CH₂	Methylene	³Σ_G	D_∞h
77	CH₂^-	methylene anion	²B₁	C_2v
78	CH₂⁺	methylene cation	²A₁	C_2v
79	CH₂⁺	methylene cation	²Π	D_∞h
80	SiH₂	silicon dihydride	³B₁	C_2v
81	SiH₂^-	silicon dihydride anion	²B₁	C_2v
82	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
83	GeH₂	germylene	¹A₁	C_2v
84	GeH₂^-	germylene anion	²B₁	C_2v
85	CH₃	Methyl radical	²A₁	D_3h
86	SiH₃	Silyl radical	²A₁	C_3v
87	SiH₃^-	Silyl anion	¹A₁	C_3v
88	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
89	GeH₃	Germyl radical	²A₁	C_3v
90	GeH₃⁺	germyl cation	¹A₁^'	D_3h
91	N	Nitrogen atom	⁴S	K_h
92	N	Nitrogen atom	²D	K_h
93	N^-	Nitrogen atom anion	³S	K_h
94	N⁺	Nitrogen atom cation	³P	K_h
95	P	Phosphorus atom	⁴S	K_h
96	P^-	Phosphorus atom anion	³P	K_h
97	P⁺	Phosphorus atom cation	³P	K_h
98	V	Vanadium atom	⁴F	K_h
99	V⁺	Vanadium atom cation	⁵D	K_h
100	As	Arsenic atomic	⁴S	K_h
101	As^-	Arsenic anion	³P	K_h
102	Sb	Antimony atom
103	PH	phosphorus monohydride	³Σ^-	C_∞v
104	AsH	Arsenic monohydride	³Σ	C_∞v
105	SbH	Antimony monohydride
106	NH₂	Amino radical	²B₁	C_2v
107	NH₂⁺	Amino cation	³B₁	C_2v
108	PH₂^-	Phosphino anion	¹A₁	C_2v
109	PH₂⁺	Phosphino cation	¹A₁	C_2v
110	AsH₂	Arsenic dihydride	²A₁	C_2v
111	NH₃^-	Ammonia anion	²A₁	C_3v
112	NH₃⁺	ammonia cation	²A₂^"	D_3h
113	PH₃⁺	Phosphine cation	²A₁	C_3v
114	AsH₃⁺	Arsine cation	²A₁	C_3v
115	NH₄	Ammonium radical
116	PH₄	Phosphoranyl radical
117	O	Oxygen atom	³S	K_h
118	O^-	Oxygen atom anion	²P	K_h
119	O⁺	Oxygen atom cation	⁴S	K_h
120	S	Sulfur atom	³P	K_h
121	S^-	Sulfur atom anion	²P	K_h
122	S⁺	Sulfur atom cation	⁴S	K_h
123	Se	Selenium atom	³P	K_h
124	Se^-	Selenium atom anion	²P	K_h
125	Se⁺	Selenium atom cation	⁴S	K_h
126	Te	Tellurium atom
127	Te⁺	Tellurium atom cation
128	OH	Hydroxyl radical	²Π	C_∞v
129	OH^-	hydroxide anion	¹Σ	C_∞v
130	OH⁺	hydoxyl cation	³Σ	C_∞v
131	HS	Mercapto radical	²Π	C_∞v
132	HS^-	mercapto anion	¹Σ	C_∞v
133	HS⁺	sulfur monohydride cation	³Σ	C_∞v
134	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
135	HSe	Selenium monohydride	²Π	C_∞v
136	HSe⁺	selenium monohydride cation	³Σ	C_∞v
137	TeH	Telluryl radical
138	H₂O^-	water anion	²A₁	C_2v
139	H₂O^-	water anion	²A^'	C_s
140	H₂O⁺	water cation	²B₁	C_2v
141	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
142	H₂Se	Hydrogen selenide	¹A₁	C_2v
143	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
144	H₃S⁺	Sulfonium cation	¹A₁	C_3v
145	F	Fluorine atom	²P	K_h
146	F^-	Fluorine atom anion	¹S	K_h
147	F⁺	Fluorine atom cation	³S	K_h
148	F⁺	Fluorine atom cation	¹D	K_h
149	Cl	Chlorine atom	²P	K_h
150	Cl^-	Chlorine atom anion	¹S	K_h
151	Cl⁺	Chlorine atom cation	³P	K_h
152	Cl⁺	Chlorine atom cation	¹D	K_h
153	Br	Bromine atom	²P	K_h
154	Br^-	Bromine atom anion	¹S	K_h
155	Br⁺	Bromine atom cation	³P	K_h
156	HF^-	hydrogen fluoride anion	²Σ	C_∞v
157	HF⁺	hydrogen fluoride cation	²Π	C_∞v
158	HCl^-	hydrogen chloride anion	²Σ	C_∞v
159	HCl⁺	hydrogen chloride cation	²Π	C_∞v
160	HBr^-	hydrogen bromide anion	²Σ	C_∞v
161	HBr⁺	hydrogen bromide cation	²Π	C_∞v
162	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
163	Ne	Neon atom
164	Ne^-	Neon atom anion	²S	K_h
165	Ne⁺	Neon atom cation	²P	K_h
166	Ar^-	Argon atom anion	²S	K_h
167	Ar⁺	Argon atom cation	²P	K_h
168	Kr	Krypton atom	¹S	K_h
169	Kr⁺	Krypton cation	²P	K_h
170	NeH	neon hydrogen	²Σ	C_∞v
171	ArH⁺	Argon hydride cation	¹Σ	C_∞v
172	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
173	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
174	NaK⁺	Sodium Potassium diatomic cation		1
175	LiBe	Lithium Beryllium	²Σ	C_∞v
176	LiMg	Lithium magnesium	²Σ	C_∞v
177	NaBe	Sodium Beryllium	²Σ	C_∞v
178	NaMg	Sodium Magnesium	²Σ	C_∞v
179	Be₂	Beryllium diatomic	³Π_g	D_∞h
180	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
181	LiB	Lithium boride	³Π	C_∞v
182	NaAl	Sodium aluminum	¹Σ	C_∞v
183	BeB	Beryllium monoboride	²Π	C_∞v
184	B₂	Boron diatomic	³Σ_g	D_∞h
185	BAl	Boron Aluminum	³Σ	C_∞v
186	BGa	Boron Gallium	³Σ	C_∞v
187	AlGa	Aluminum Gallium	³Σ	C_∞v
188	Ga₂	Gallium diatomic	³P_iu
189	HBBH	Diborane(2)	³Σ_G	D_∞h
190	B₂H₆⁺	Diborane cation
191	LiC	Lithium Carbide	⁴Σ	C_∞v
192	BeC	Beryllium Carbide	³Σ^-	C_∞v
193	BeC	Beryllium Carbide
194	CaC	Calcium monocarbide
195	BC	boron monocarbide	⁴Σ^-	C_∞v
196	BC^-	boron monocarbide anion	³Π_u	C_∞v
197	AlC	Aluminum carbide	⁴Σ	C_∞v
198	BSi	Boron silicide	⁴Σ	C_∞v
199	BSi	Boron silicide	²Σ	C_∞v
200	C₂	Carbon diatomic	³Π_u	D_∞h
201	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
202	SiC	silicon monocarbide	³Σ	C_∞v
203	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
204	SiC⁺	silicon monocarbide cation	²Π	C_∞v
205	GeC	Germanium monocarbide	¹Σ	C_∞v
206	SiGe	Silicon Germanium
207	Ge₂	Germanium diatomic	³Σ_g	D_∞h
208	C₂H	Ethynyl radical	²Σ	C_∞v
209	ZnCH₂	Zinc methylene	³B₁	C_2v
210	ZnCH₂	Zinc methylene	¹A^'	C_s
211	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
212	CCH₂	vinylidene	³B₂	C_2v
213	H₂CC^-	vinylidene anion
214	HCCH^-	acetylene anion
215	HCCH^-	acetylene anion
216	ZnCH₃	Zinc monomethyl	²A₁	C_3v
217	C₂H₃	vinyl	²A^'	C_s
218	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
219	C₂H₄^-	Ethylene anion	²B_2g	D_2h
220	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
221	C₂H₄⁺	Ethylene cation	²B₃	D₂
222	CH₃CH	methylmethylene	³A^"	C_s
223	C₂H₅	Ethyl radical	²A^'	C_s
224	LiN	Lithium Nitride	³Σ	C_∞v
225	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
226	LiP	Lithium monophosphide
227	BeN	Beryllium mononitride	⁴Σ	C_∞v
228	BeN	Beryllium mononitride	²Π	C_∞v
229	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
230	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
231	MgN	Magnesium Nitride
232	MgN	Magnesium Nitride
233	BP	Boron monophosphide	³Π	C_∞v
234	AlP	Aluminum monophosphide	³Σ	C_∞v
235	AlP	Aluminum monophosphide	³Π	C_∞v
236	GaN	Gallium mononitride	³Π	C_∞v
237	GaP	Gallium monophosphide	³Σ	C_∞v
238	GaAs	Gallium arsenide	³Π
239	GaAs	Gallium arsenide	¹Σ
240	BN	boron nitride	³Π	C_∞v
241	CN	Cyano radical	²Σ	C_∞v
242	SiP	Silicon monophosphide	²Π	C_∞v
243	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
244	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
245	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
246	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
247	HNB	hydrogen nitrogen boron	²Σ	C_∞v
248	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
249	HNC⁺	hydrogen isocyanide cation
250	HCP⁺	Phosphaethyne cation
251	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
252	CNH₂	Aminomethylidyne radical	²B₂	C_2v
253	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
254	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
255	HCNH	methyleneazane	²A^'	CS cis
256	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
257	CH₂NH⁺	Methanimine cation
258	CHNH₂⁺	Aminocarbene cation
259	N₂H₄⁺	hydrazine cation	²A_G	C_2h
260	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
261	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
262	LiO	lithium oxide	²Σ	C_∞v
263	LiO^-	lithium oxide anion	¹Σ	C_∞v
264	LiO^-	lithium oxide anion	³Σ	C_∞v
265	LiO⁺	lithium oxide cation	³Σ	C_∞v
266	LiS	Lithium monosulfide	²Π	C_∞v
267	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
268	NaO	sodium monoxide	²Σ	C_∞v
269	KO⁺	Potassium monoxide cation	³Σ	C_∞v
270	NaS	Sodium sulfide	²Π	C_∞v
271	LiSe	Lithium monoselenide
272	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
273	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
274	BO	boron monoxide	²Σ	C_∞v
275	BO^-	boron monoxide anion	¹Σ	C_∞v
276	ScO	Scandium monoxide	²Σ	C_∞v
277	GaO	Gallium monoxide	²Σ	C_∞v
278	GaS	Gallium monosulfide
279	CO	Carbon monoxide	³Π	C_∞v
280	CO^-	carbon monoxide anion	²Π	C_∞v
281	CO⁺	carbon monoxide cation	²Σ	C_∞v
282	TiO	Titanium monoxide	³Δ	C_∞v
283	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
284	SiSe⁺	Silicon Monoselenide cation
285	NO	Nitric oxide	²Π	C_∞v
286	NO^-	nitric oxide anion	³Σ	C_∞v
287	NS	Mononitrogen monosulfide	²Π	C_∞v
288	NS^-	nitrogen sulfide anion	³Σ	C_∞v
289	PO	Phosphorus monoxide	²Π	C_∞v
290	PS	phosphorus sulfide	²Σ	C_∞v
291	VO	Vanadium monoxide	⁴Σ^-
292	AsO	Arsenic monoxide	²Π	C_∞v
293	NSe	Nitrogen monoselenide	²Π	C_∞v
294	AsS	Arsenic monosulfide	²Π	C_∞v
295	PSe	Phosphorus monoselenide	²Π	C_∞v
296	AsSe	Arsenic monoselenide	²Π	C_∞v
297	O₂	Oxygen diatomic	³Σ_g	D_∞h
298	O₂^-	oxygen diatomic anion	²Π	D_∞h
299	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
300	SO	Sulfur monoxide	³Σ	C_∞v
301	SO	Sulfur monoxide	¹Σ	C_∞v
302	SO⁺	sulfur monoxide cation	²Π	C_∞v
303	S₂	Sulfur diatomic	³Σ_g	D_∞h
304	SeO	Selenium monoxide	³Σ	C_∞v
305	TeO	Tellurium monoxide
306	Se₂	Selenium diatomic	³Σ_g	D_∞h
307	Te₂	Tellurium diatomic
308	BeOH	beryllium monohydroxide	²A^'	C_s
309	COH	Hydroxymethylidyne
310	HCO	Formyl radical	²A^'	C_s
311	HCO^-	formyl anion	¹A^'	C_s
312	HCO⁺	Formyl cation	¹Σ	C_∞v
313	HCS⁺	Thioformyl cation	¹Σ	C_∞v
314	HNO	Nitrosyl hydride	¹A^'	C_s
315	HNO^-	Nitrosyl hydride anion	²A^"	C_s
316	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
317	NOH	Hydroxyimidogen	³A^"	C_s
318	NOH⁺	O-protonated nitric oxide	²A^'	C_s
319	HNS^-	Sulfur imide anion	²A	C_s
320	HO₂	Hydroperoxy radical	²A^"	C_s
321	HO₂^-	Hydroperoxy anion	¹A^'	C_s
322	HO₂⁺	Hydroperoxy cation	³A^"	C_s
323	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
324	SOH	Sulfur Hydroxide
325	SOH⁺	Sulfur Monoxide, protonated
326	HS₂	Thiosulfeno radical	²A^"	C_s
327	H₂CO^-	formaldehyde anion	²A^'	C_s
328	H₂CO^-	formaldehyde anion
329	H₂CO⁺	formaldehyde cation	²B₂	C_2v
330	H₂CS^-	thioformaldehyde anion
331	H₂CS^-	thioformaldehyde anion
332	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
333	H₂NO	nitroxide	²B₁	C_2v
334	H₂NO	nitroxide	²A^'	C_s
335	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
336	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
337	CH₂OH	Hydroxymethyl radical	²A	C₁
338	CH₃O⁺	Methoxy cation	³A₁	C_3v
339	NH₂OH⁺	Hydroxylamine cation
340	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
341	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
342	CH₃SH⁺	Methanethiol cation	²A^"	C_s
343	NH₂OH₂⁺	protonated hydroxylamine
344	NH₃OH⁺	N-protonated hydroxylamine
345	NaF⁺	sodium fluoride cation	²Σ	C_∞v
346	LiF^-	lithium fluoride anion	²Σ	C_∞v
347	LiF⁺	lithium fluoride cation	²Π	C_∞v
348	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
349	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
350	TiCl	Titanium Monochloride	⁴Σ	C_∞v
351	ZnF	Zinc monofluoride	²Σ	C_∞v
352	ZnCl	Zinc monochloride	²Σ	C_∞v
353	CaBr	Calcium monobromide
354	GaF	Gallium monofluoride	¹Σ	C_∞v
355	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
356	GaCl	Gallium monochloride	¹Σ_G	C_∞v
357	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
358	CF	Fluoromethylidyne	²Π	C_∞v
359	SiF	silicon monofluoride	²Π	C_∞v
360	SiF^-	silicon monofluoride anion	³Σ	C_∞v
361	SiCl	Clorosilylidyne	²Π	C_∞v
362	CBr	Carbon monobromide	²Π	C_∞v
363	GeF	Germanium monofluoride	²Π	C_∞v
364	GeCl	Germanium monochloride	²Π	C_∞v
365	SiBr	Silicon monobromide	²Π	C_∞v
366	SiBr⁺	Silicon monobromide cation
367	NCl	nitrogen monochloride	³Σ	C_∞v
368	NCl^-	nitrogen monochloride anion	²Π	C_∞v
369	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
370	AsF	Arsenic monofluoride	³Σ	C_∞v
371	NBr	nitrogen monobromide	³Σ^-	C_∞v
372	AsCl	Arsenic monochloride	³Σ	C_∞v
373	PBr	Phosphorus monobromide
374	FO	Oxygen monofluoride	²Π	C_∞v
375	ClO	Monochlorine monoxide	²Π	C_∞v
376	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
377	SF	Monosulfur monofluoride	²Π	C_∞v
378	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
379	SCl	sulfur monochloride	²Π	C_∞v
380	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
381	BrO	Bromine monoxide	²Π	C_∞v
382	BrO⁺	Bromine monoxide cation
383	SeF	Selenium monofluoride	²Π	C_∞v
384	SBr	Sulfur monobromide radical
385	SBr⁺	Sulfur monobromide cation
386	SeCl	Selenium monochloride	²Π	C_∞v
387	SeBr	Selenium monobromide
388	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
389	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
390	ClF⁺	clorine monofluoride cation	²Π	C_∞v
391	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
392	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
393	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
394	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
395	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
396	HCF	Fluoromethylene	³A^"	C_s
397	HCCl	Chloromethylene	³A^"	C_s
398	CHBr	bromomethylene	³A^"	C_s
399	HOCl⁺	hypochlorous acid cation
400	HOBr⁺	Hypobromous acid cation	²A^"	C_s
401	CH₂Br	bromomethyl radical	²A^'	C_s
402	CH₂Br	bromomethyl radical
403	CH₂F	fluoromethyl radical	²A	C_s
404	CH₂Cl	chloromethyl radical	²A^'	C_s
405	CH₂Cl	chloromethyl radical	²B₁	C_2v
406	CH₃F⁺	methyl fluoride cation
407	CH₃Cl⁺	Methyl chloride cation
408	CH₃Br	methyl bromide	¹A₁	C_3v
409	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
410	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
411	Li₃	Lithium trimer	²B₂	C_2v
412	C₃	carbon trimer	¹A₁	C_2v
413	C₃H₃	cyclopropenyl radical	²A^'	C_s
414	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
415	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
416	CH₃CHCH	1-propenyl radical	²A^'	C_s
417	C₃H₇	n-Propyl radical	²A^"	C₁
418	CH₃CHCH₃	Isopropyl radical	²A	C₂
419	LiCN	lithium cyanide	¹Σ	C*V LiCN
420	KCN	Potassium cyanide	¹Σ	C_∞v
421	ZnCN	Zinc monocyanide	²Σ	C_∞v
422	ZnNC	Zinc isocyanide	²Σ	C_∞v
423	CNN	Diazocarbene
424	NCN	Cyanoimidogen	³Σ_g	D_∞h
425	N₃	azide radical	²Π_g	D_∞h
426	N₃⁺	azide cation	³Σ_g	D_∞h
427	N₃⁺	azide cation	³Σ	C_∞v
428	HCCN	cyanomethylene	³A^"	C_s
429	HCCN	cyanomethylene
430	HN₃	hydrogen azide	¹A^'	C_s
431	HN₃⁺	Hydrazoic acid cation
432	CH₃CN^-	acetonitrile anion	²E	C_3v
433	CH₃CN^-	acetonitrile anion	²A^'	C_s
434	HCNCH₂⁺	2H-Azirine cation
435	CH₂CHNH	vinylazine	²A^"	CS cis
436	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
437	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
438	LiO₂	Lithium dioxide
439	NaO₂	Sodium superoxide
440	CCO	Dicarbon monoxide	³Σ	C_∞v
441	NCO	isocyanato radical	²Π	C_∞v
442	SCN	thiocyanato radical	²Π	C_∞v
443	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
444	N₂O^-	Nitrous oxide anion	²A^'	C_s
445	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
446	CO₂^-	Carbon dioxide anion	²A₁	C_2v
447	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
448	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
449	CS₂^-	Carbon disulfide anion	²A₁	C_2v
450	NO₂	Nitrogen dioxide	²A₁	C_2v
451	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
452	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
453	NSO	sulfinyl amidogen
454	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
455	SNO	Nitrogen oxide sulfide
456	AsO₂	Aresenic dioxide	²A₁	C_2v
457	O₃^-	Ozone anion	²B₁	C_2v
458	SO₂	Sulfur dioxide	¹A₁	C_2v
459	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
460	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
461	S₃^-	Sulfur trimer anion	²B₁	C_2v
462	S₃⁺	Sulfur trimer cation	²B₂	C_2v
463	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
464	HCCO	ketenyl radical	²Π	C_∞v
465	HCCO	ketenyl radical	²A^"	C_s
466	HCOO	formate neutral radical	²A^'	C_s
467	HOCO	Hydrocarboxyl radical	¹A^'	cis
468	HOCO	Hydrocarboxyl radical	¹A^'	trans
469	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
470	CH₂CO⁺	Ketene cation	²B₁	C_2v
471	Be(OH)₂	Beryllium hydroxide
472	CH₂CHO	Vinyloxy radical	²A^"	C_s
473	CH₂OOH	CH2OOH radical	²A	C₁
474	C₂H₄O⁺	ethylene oxide cation
475	CH₃CHO⁺	acetaldehyde cation
476	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
477	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
478	CH₃CH₂O	Ethoxy radical	²A^'	C_s
479	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
480	CH₃OCH₂	methoxymethyl radical	²A	C₁
481	CH₃SCH₃⁺	dimethyl sulfide cation
482	CuF₂	Copper difluoride	²Π_g	D_∞h
483	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
484	ICN	Cyanogen iodide	¹Σ	C_∞v
485	FCO	Carbonyl fluoride	²A^'	C_s
486	ClCO	carbonyl monochloride	²A^'	C_s
487	BF₂	Boron difluoride radical	²A₁	C_2v
488	CF₂	Difluoromethylene	³B₁	C_2v
489	CF₂^-	Difluoromethylene anion	²B₁	C_2v
490	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
491	SiF₂	Silicon difluoride	³B₁	C_2v
492	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
493	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
494	CBr₂	dibromomethylene	³B₁	C_2v
495	FOO⁺	Fluorine dioxide cation
496	OClO	Chlorine dioxide	²B₁	D_∞h
497	OClO^-	Chlorine dioxide anion	¹A^'	C_s
498	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
499	ClSO	Sulfur chloride oxide	²A^"	C_s
500	BrOO	Bromine dioxide

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

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Be⁺

Beryllium atom cation

²S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

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

Tin atom

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

100

Arsenic atomic

⁴S

K_h

101

As^-

Arsenic anion

³P

K_h

102

Antimony atom

103

phosphorus monohydride

³Σ^-

C_∞v

104

AsH

Arsenic monohydride

³Σ

C_∞v

105

SbH

Antimony monohydride

106

NH₂

Amino radical

²B₁

C_2v

107

NH₂⁺

Amino cation

³B₁

C_2v

108

PH₂^-

Phosphino anion

¹A₁

C_2v

109

PH₂⁺

Phosphino cation

¹A₁

C_2v

110

AsH₂

Arsenic dihydride

²A₁

C_2v

111

NH₃^-

Ammonia anion

²A₁

C_3v

112

NH₃⁺

ammonia cation

²A₂^"

D_3h

113

PH₃⁺

Phosphine cation

²A₁

C_3v

114

AsH₃⁺

Arsine cation

²A₁

C_3v

115

NH₄

Ammonium radical

116

PH₄

Phosphoranyl radical

117

Oxygen atom

³S

K_h

118

O^-

Oxygen atom anion

²P

K_h

119

O⁺

Oxygen atom cation

⁴S

K_h

120

Sulfur atom

³P

K_h

121

S^-

Sulfur atom anion

²P

K_h

122

S⁺

Sulfur atom cation

⁴S

K_h

123

Selenium atom

³P

K_h

124

Se^-

Selenium atom anion

²P

K_h

125

Se⁺

Selenium atom cation

⁴S

K_h

126

Tellurium atom

127

Te⁺

Tellurium atom cation

128

Hydroxyl radical

²Π

C_∞v

129

OH^-

hydroxide anion

¹Σ

C_∞v

130

OH⁺

hydoxyl cation

³Σ

C_∞v

131

Mercapto radical

²Π

C_∞v

132

HS^-

mercapto anion

¹Σ

C_∞v

133

HS⁺

sulfur monohydride cation

³Σ

C_∞v

134

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

135

HSe

Selenium monohydride

²Π

C_∞v

136

HSe⁺

selenium monohydride cation

³Σ

C_∞v

137

TeH

Telluryl radical

138

H₂O^-

water anion

²A₁

C_2v

139

H₂O^-

water anion

²A^'

C_s

140

H₂O⁺

water cation

²B₁

C_2v

141

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

142

H₂Se

Hydrogen selenide

¹A₁

C_2v

143

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

144

H₃S⁺

Sulfonium cation

¹A₁

C_3v

145

Fluorine atom

²P

K_h

146

F^-

Fluorine atom anion

¹S

K_h

147

F⁺

Fluorine atom cation

³S

K_h

148

F⁺

Fluorine atom cation

¹D

K_h

149

Chlorine atom

²P

K_h

150

Cl^-

Chlorine atom anion

¹S

K_h

151

Cl⁺

Chlorine atom cation

³P

K_h

152

Cl⁺

Chlorine atom cation

¹D

K_h

153

Bromine atom

²P

K_h

154

Br^-

Bromine atom anion

¹S

K_h

155

Br⁺

Bromine atom cation

³P

K_h

156

HF^-

hydrogen fluoride anion

²Σ

C_∞v

157

HF⁺

hydrogen fluoride cation

²Π

C_∞v

158

HCl^-

hydrogen chloride anion

²Σ

C_∞v

159

HCl⁺

hydrogen chloride cation

²Π

C_∞v

160

HBr^-

hydrogen bromide anion

²Σ

C_∞v

161

HBr⁺

hydrogen bromide cation

²Π

C_∞v

162

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

163

Neon atom

164

Ne^-

Neon atom anion

²S

K_h

165

Ne⁺

Neon atom cation

²P

K_h

166

Ar^-

Argon atom anion

²S

K_h

167

Ar⁺

Argon atom cation

²P

K_h

168

Krypton atom

¹S

K_h

169

Kr⁺

Krypton cation

²P

K_h

170

NeH

neon hydrogen

²Σ

C_∞v

171

ArH⁺

Argon hydride cation

¹Σ

C_∞v

172

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

173

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

174

NaK⁺

Sodium Potassium diatomic cation

175

LiBe

Lithium Beryllium

²Σ

C_∞v

176

LiMg

Lithium magnesium

²Σ

C_∞v

177

NaBe

Sodium Beryllium

²Σ

C_∞v

178

NaMg

Sodium Magnesium

²Σ

C_∞v

179

Be₂

Beryllium diatomic

³Π_g

D_∞h

180

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

181

LiB

Lithium boride

³Π

C_∞v

182

NaAl

Sodium aluminum

¹Σ

C_∞v

183

BeB

Beryllium monoboride

²Π

C_∞v

184

B₂

Boron diatomic

³Σ_g

D_∞h

185

BAl

Boron Aluminum

³Σ

C_∞v

186

BGa

Boron Gallium

³Σ

C_∞v

187

AlGa

Aluminum Gallium

³Σ

C_∞v

188

Ga₂

Gallium diatomic

³P_iu

189

HBBH

Diborane(2)

³Σ_G

D_∞h

190

B₂H₆⁺

Diborane cation

191

LiC

Lithium Carbide

⁴Σ

C_∞v

192

BeC

Beryllium Carbide

³Σ^-

C_∞v

193

BeC

Beryllium Carbide

194

CaC

Calcium monocarbide

195

boron monocarbide

⁴Σ^-

C_∞v

196

BC^-

boron monocarbide anion

³Π_u

C_∞v

197

AlC

Aluminum carbide

⁴Σ

C_∞v

198

BSi

Boron silicide

⁴Σ

C_∞v

199

BSi

Boron silicide

²Σ

C_∞v

200

C₂

Carbon diatomic

³Π_u

D_∞h

201

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

202

SiC

silicon monocarbide

³Σ

C_∞v

203

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

204

SiC⁺

silicon monocarbide cation

²Π

C_∞v

205

GeC

Germanium monocarbide

¹Σ

C_∞v

206

SiGe

Silicon Germanium

207

Ge₂

Germanium diatomic

³Σ_g

D_∞h

208

C₂H

Ethynyl radical

²Σ

C_∞v

209

ZnCH₂

Zinc methylene

³B₁

C_2v

210

ZnCH₂

Zinc methylene

¹A^'

C_s

211

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

212

CCH₂

vinylidene

³B₂

C_2v

213

H₂CC^-

vinylidene anion

214

HCCH^-

acetylene anion

215

HCCH^-

acetylene anion

216

ZnCH₃

Zinc monomethyl

²A₁

C_3v

217

C₂H₃

vinyl

²A^'

C_s

218

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

219

C₂H₄^-

Ethylene anion

²B_2g

D_2h

220

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

221

C₂H₄⁺

Ethylene cation

²B₃

D₂

222

CH₃CH

methylmethylene

³A^"

C_s

223

C₂H₅

Ethyl radical

²A^'

C_s

224

LiN

Lithium Nitride

³Σ

C_∞v

225

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

226

LiP

Lithium monophosphide

227

BeN

Beryllium mononitride

⁴Σ

C_∞v

228

BeN

Beryllium mononitride

²Π

C_∞v

229

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

230

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

231

MgN

Magnesium Nitride

232

MgN

Magnesium Nitride

233

Boron monophosphide

³Π

C_∞v

234

AlP

Aluminum monophosphide

³Σ

C_∞v

235

AlP

Aluminum monophosphide

³Π

C_∞v

236

GaN

Gallium mononitride

³Π

C_∞v

237

GaP

Gallium monophosphide

³Σ

C_∞v

238

GaAs

Gallium arsenide

³Π

239

GaAs

Gallium arsenide

¹Σ

240

boron nitride

³Π

C_∞v

241

Cyano radical

²Σ

C_∞v

242

SiP

Silicon monophosphide

²Π

C_∞v

243

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

244

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

245

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

246

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

247

HNB

hydrogen nitrogen boron

²Σ

C_∞v

248

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

249

HNC⁺

hydrogen isocyanide cation

250

HCP⁺

Phosphaethyne cation

251

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

252

CNH₂

Aminomethylidyne radical

²B₂

C_2v

253

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

254

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

255

HCNH

methyleneazane

²A^'

CS cis

256

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

257

CH₂NH⁺

Methanimine cation

258

CHNH₂⁺

Aminocarbene cation

259

N₂H₄⁺

hydrazine cation

²A_G

C_2h

260

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

261

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

262

LiO

lithium oxide

²Σ

C_∞v

263

LiO^-

lithium oxide anion

¹Σ

C_∞v

264

LiO^-

lithium oxide anion

³Σ

C_∞v

265

LiO⁺

lithium oxide cation

³Σ

C_∞v

266

LiS

Lithium monosulfide

²Π

C_∞v

267

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

268

NaO

sodium monoxide

²Σ

C_∞v

269

KO⁺

Potassium monoxide cation

³Σ

C_∞v

270

NaS

Sodium sulfide

²Π

C_∞v

271

LiSe

Lithium monoselenide

272

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

273

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

274

boron monoxide

²Σ

C_∞v

275

BO^-

boron monoxide anion

¹Σ

C_∞v

276

ScO

Scandium monoxide

²Σ

C_∞v

277

GaO

Gallium monoxide

²Σ

C_∞v

278

GaS

Gallium monosulfide

279

Carbon monoxide

³Π

C_∞v

280

CO^-

carbon monoxide anion

²Π

C_∞v

281

CO⁺

carbon monoxide cation

²Σ

C_∞v

282

TiO

Titanium monoxide

³Δ

C_∞v

283

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

284

SiSe⁺

Silicon Monoselenide cation

285

Nitric oxide

²Π

C_∞v

286

NO^-

nitric oxide anion

³Σ

C_∞v

287

Mononitrogen monosulfide

²Π

C_∞v

288

NS^-

nitrogen sulfide anion

³Σ

C_∞v

289

Phosphorus monoxide

²Π

C_∞v

290

phosphorus sulfide

²Σ

C_∞v

291

Vanadium monoxide

⁴Σ^-

292

AsO

Arsenic monoxide

²Π

C_∞v

293

NSe

Nitrogen monoselenide

²Π

C_∞v

294

AsS

Arsenic monosulfide

²Π

C_∞v

295

PSe

Phosphorus monoselenide

²Π

C_∞v

296

AsSe

Arsenic monoselenide

²Π

C_∞v

297

O₂

Oxygen diatomic

³Σ_g

D_∞h

298

O₂^-

oxygen diatomic anion

²Π

D_∞h

299

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

300

Sulfur monoxide

³Σ

C_∞v

301

Sulfur monoxide

¹Σ

C_∞v

302

SO⁺

sulfur monoxide cation

²Π

C_∞v

303

S₂

Sulfur diatomic

³Σ_g

D_∞h

304

SeO

Selenium monoxide

³Σ

C_∞v

305

TeO

Tellurium monoxide

306

Se₂

Selenium diatomic

³Σ_g

D_∞h

307

Te₂

Tellurium diatomic

308

BeOH

beryllium monohydroxide

²A^'

C_s

309

COH

Hydroxymethylidyne

310

HCO

Formyl radical

²A^'

C_s

311

HCO^-

formyl anion

¹A^'

C_s

312

HCO⁺

Formyl cation

¹Σ

C_∞v

313

HCS⁺

Thioformyl cation

¹Σ

C_∞v

314

HNO

Nitrosyl hydride

¹A^'

C_s

315

HNO^-

Nitrosyl hydride anion

²A^"

C_s

316

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

317

NOH

Hydroxyimidogen

³A^"

C_s

318

NOH⁺

O-protonated nitric oxide

²A^'

C_s

319

HNS^-

Sulfur imide anion

²A

C_s

320

HO₂

Hydroperoxy radical

²A^"

C_s

321

HO₂^-

Hydroperoxy anion

¹A^'

C_s

322

HO₂⁺

Hydroperoxy cation

³A^"

C_s

323

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

324

SOH

Sulfur Hydroxide

325

SOH⁺

Sulfur Monoxide, protonated

326

HS₂

Thiosulfeno radical

²A^"

C_s

327

H₂CO^-

formaldehyde anion

²A^'

C_s

328

H₂CO^-

formaldehyde anion

329

H₂CO⁺

formaldehyde cation

²B₂

C_2v

330

H₂CS^-

thioformaldehyde anion

331

H₂CS^-

thioformaldehyde anion

332

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

333

H₂NO

nitroxide

²B₁

C_2v

334

H₂NO

nitroxide

²A^'

C_s

335

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

336

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

337

CH₂OH

Hydroxymethyl radical

²A

C₁

338

CH₃O⁺

Methoxy cation

³A₁

C_3v

339

NH₂OH⁺

Hydroxylamine cation

340

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

341

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

342

CH₃SH⁺

Methanethiol cation

²A^"

C_s

343

NH₂OH₂⁺

protonated hydroxylamine

344

NH₃OH⁺

N-protonated hydroxylamine

345

NaF⁺

sodium fluoride cation

²Σ

C_∞v

346

LiF^-

lithium fluoride anion

²Σ

C_∞v

347

LiF⁺

lithium fluoride cation

²Π

C_∞v

348

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

349

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

350

TiCl

Titanium Monochloride

⁴Σ

C_∞v

351

ZnF

Zinc monofluoride

²Σ

C_∞v

352

ZnCl

Zinc monochloride

²Σ

C_∞v

353

CaBr

Calcium monobromide

354

GaF

Gallium monofluoride

¹Σ

C_∞v

355

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

356

GaCl

Gallium monochloride

¹Σ_G

C_∞v

357

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

358

Fluoromethylidyne

²Π

C_∞v

359

SiF

silicon monofluoride

²Π

C_∞v

360

SiF^-

silicon monofluoride anion

³Σ

C_∞v

361

SiCl

Clorosilylidyne

²Π

C_∞v

362

CBr

Carbon monobromide

²Π

C_∞v

363

GeF

Germanium monofluoride

²Π

C_∞v

364

GeCl

Germanium monochloride

²Π

C_∞v

365

SiBr

Silicon monobromide

²Π

C_∞v

366

SiBr⁺

Silicon monobromide cation

367

NCl

nitrogen monochloride

³Σ

C_∞v

368

NCl^-

nitrogen monochloride anion

²Π

C_∞v

369

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

370

AsF

Arsenic monofluoride

³Σ

C_∞v

371

NBr

nitrogen monobromide

³Σ^-

C_∞v

372

AsCl

Arsenic monochloride

³Σ

C_∞v

373

PBr

Phosphorus monobromide

374

Oxygen monofluoride

²Π

C_∞v

375

ClO

Monochlorine monoxide

²Π

C_∞v

376

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

377

Monosulfur monofluoride

²Π

C_∞v

378

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

379

SCl

sulfur monochloride

²Π

C_∞v

380

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

381

BrO

Bromine monoxide

²Π

C_∞v

382

BrO⁺

Bromine monoxide cation

383

SeF

Selenium monofluoride

²Π

C_∞v

384

SBr

Sulfur monobromide radical

385

SBr⁺

Sulfur monobromide cation

386

SeCl

Selenium monochloride

²Π

C_∞v

387

SeBr

Selenium monobromide

388

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

389

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

390

ClF⁺

clorine monofluoride cation

²Π

C_∞v

391

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

392

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

393

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

394

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

395

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

396

HCF

Fluoromethylene

³A^"

C_s

397

HCCl

Chloromethylene

³A^"

C_s

398

CHBr

bromomethylene

³A^"

C_s

399

HOCl⁺

hypochlorous acid cation

400

HOBr⁺

Hypobromous acid cation

²A^"

C_s

401

CH₂Br

bromomethyl radical

²A^'

C_s

402

CH₂Br

bromomethyl radical

403

CH₂F

fluoromethyl radical

²A

C_s

404

CH₂Cl

chloromethyl radical

²A^'

C_s

405

CH₂Cl

chloromethyl radical

²B₁

C_2v

406

CH₃F⁺

methyl fluoride cation

407

CH₃Cl⁺

Methyl chloride cation

408

CH₃Br

methyl bromide

¹A₁

C_3v

409

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

410

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

411

Li₃

Lithium trimer

²B₂

C_2v

412

C₃

carbon trimer

¹A₁

C_2v

413

C₃H₃

cyclopropenyl radical

²A^'

C_s

414

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

415

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

416

CH₃CHCH

1-propenyl radical

²A^'

C_s

417

C₃H₇

n-Propyl radical

²A^"

C₁

418

CH₃CHCH₃

Isopropyl radical

²A

C₂

419

LiCN

lithium cyanide

¹Σ

C*V LiCN

420

KCN

Potassium cyanide

¹Σ

C_∞v

421

ZnCN

Zinc monocyanide

²Σ

C_∞v

422

ZnNC

Zinc isocyanide

²Σ

C_∞v

423

CNN

Diazocarbene

424

NCN

Cyanoimidogen

³Σ_g

D_∞h

425

N₃

azide radical

²Π_g

D_∞h

426

N₃⁺

azide cation

³Σ_g

D_∞h

427

N₃⁺

azide cation

³Σ

C_∞v

428

HCCN

cyanomethylene

³A^"

C_s

429

HCCN

cyanomethylene

430

HN₃

hydrogen azide

¹A^'

C_s

431

HN₃⁺

Hydrazoic acid cation

432

CH₃CN^-

acetonitrile anion

²E

C_3v

433

CH₃CN^-

acetonitrile anion

²A^'

C_s

434

HCNCH₂⁺

2H-Azirine cation

435

CH₂CHNH

vinylazine

²A^"

CS cis

436

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

437

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

438

LiO₂

Lithium dioxide

439

NaO₂

Sodium superoxide

440

CCO

Dicarbon monoxide

³Σ

C_∞v

441

NCO

isocyanato radical

²Π

C_∞v

442

SCN

thiocyanato radical

²Π

C_∞v

443

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

444

N₂O^-

Nitrous oxide anion

²A^'

C_s

445

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

446

CO₂^-

Carbon dioxide anion

²A₁

C_2v

447

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

448

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

449

CS₂^-

Carbon disulfide anion

²A₁

C_2v

450

NO₂

Nitrogen dioxide

²A₁

C_2v

451

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

452

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

453

NSO

sulfinyl amidogen

454

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

455

SNO

Nitrogen oxide sulfide

456

AsO₂

Aresenic dioxide

²A₁

C_2v

457

O₃^-

Ozone anion

²B₁

C_2v

458

SO₂

Sulfur dioxide

¹A₁

C_2v

459

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

460

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

461

S₃^-

Sulfur trimer anion

²B₁

C_2v

462

S₃⁺

Sulfur trimer cation

²B₂

C_2v

463

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

464

HCCO

ketenyl radical

²Π

C_∞v

465

HCCO

ketenyl radical

²A^"

C_s

466

HCOO

formate neutral radical

²A^'

C_s

467

HOCO

Hydrocarboxyl radical

¹A^'

cis

468

HOCO

Hydrocarboxyl radical

¹A^'

trans

469

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

470

CH₂CO⁺

Ketene cation

²B₁

C_2v

471

Be(OH)₂

Beryllium hydroxide

472

CH₂CHO

Vinyloxy radical

²A^"

C_s

473

CH₂OOH

CH2OOH radical

²A

C₁

474

C₂H₄O⁺

ethylene oxide cation

475

CH₃CHO⁺

acetaldehyde cation

476

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

477

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

478

CH₃CH₂O

Ethoxy radical

²A^'

C_s

479

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

480

CH₃OCH₂

methoxymethyl radical

²A

C₁

481

CH₃SCH₃⁺

dimethyl sulfide cation

482

CuF₂

Copper difluoride

²Π_g

D_∞h

483

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

484

ICN

Cyanogen iodide

¹Σ

C_∞v

485

FCO

Carbonyl fluoride

²A^'

C_s

486

ClCO

carbonyl monochloride

²A^'

C_s

487

BF₂

Boron difluoride radical

²A₁

C_2v

488

CF₂

Difluoromethylene

³B₁

C_2v

489

CF₂^-

Difluoromethylene anion

²B₁

C_2v

490

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

491

SiF₂

Silicon difluoride

³B₁

C_2v

492

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

493

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

494

CBr₂

dibromomethylene

³B₁

C_2v

495

FOO⁺

Fluorine dioxide cation

496

OClO

Chlorine dioxide

²B₁

D_∞h

497

OClO^-

Chlorine dioxide anion

¹A^'

C_s

498

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

499

ClSO

Sulfur chloride oxide

²A^"

C_s

500

BrOO

Bromine dioxide

501

OBrO

Bromine dioxide radical

²B₁

C_2v

502

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

503

PF₂

Phosphorus difluoride

504

SF₂^-

sulfur difluoride anion

²A^'

C_s

505

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

506

I₃^-

triiodide

507

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

508

HFCO⁺

formyl fluoride cation

²A^'

C_s

509

CHCl₂

dichloromethyl radical

²B₁

C_2v

510

CHCl₂

dichloromethyl radical

²A^'

C_s

511

CHF₂

difluoromethyl radical

²A

C_s

512

CHFCl

Chlorofluoromethyl radical

513

CHBr₂

dibromomethyl radical

514

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

515

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

516

CHClCH₃

1-chloroethyl radical

²A

C₁

517

C₄

Carbon tetramer

³Σ_g

D_∞h

518

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

519

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

520

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

521

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

522

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

523

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

524

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

525

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

526

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

527

HCO₃^-

bicarbonate anion

528

HSO₃

Hydroxysulfonyl radical

²A

C₁

529

C₂H₂O₂

Ethanedial

¹A_g

C_2h

530

CH₃COCH₂

Acetonyl radical

²A^"

C_s

531

C₂H₅OO

ethylperoxy radical

²A^'

C_s

532

CH₃COCH₃^-

acetone anion

²A^'

C_s

533

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

534

ClONO

chlorine nitrite

¹A^'

CS cis

535

CF₂O⁺

Carbonic difluoride cation

536

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

537

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

538

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

539

BF₃⁺

boron trifluoride cation

540

BCl₃⁺

Boron Trichloride cation

541

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

542

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

543

CF₂Cl

difluorochloromethyl radical

544

SiF₃

Silicon trifluoride radical

²A₁

C_3v

545

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

546

CFCl₂

dichlorofluoromethyl radical

547

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

548

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

549

CBr₃

tribromomethyl radical

550

NF₃

Nitrogen trifluoride

¹A₁

C_3v

551

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

552

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

553

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

554

SF₃

Sulfur trifluoride

²A^'

C_s

555

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

556

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

557

C₄H₄N

pyrrolide radical

²A₂

C_2v

558

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

559

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

560

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

561

XeF₄

Xenon tetrafluoride

562

C₆H₈

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

¹A^'

C_2h

563

SF₅

Sulfur pentafluoride

²A₁

C_4v

564

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

565

C₆H₅O

phenoxy radical

²B₁

C_2v

566

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

567

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	Cu	Copper atom	cu
14	LiH	Lithium Hydride	lih
15	LiH^-	lithium hydride anion	lih-
16	NaH	sodium hydride	nah
17	NaH^-	sodium hydride anion	nah-
18	Be	Beryllium atom	be
19	Be^-	Beryllium atom anion	be-
20	Mg	Magnesium atom	mg
21	Ca	Calcium atom	ca
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	BeH^-	berylium monohydride anion	beh-
26	BeH⁺	beryllium monohydride cation	beh+
27	MgH^-	magnesium monohydride anion	mgh-
28	MgH⁺	magnesium monohydride cation	mgh+
29	CaH⁺	Calcium monohydride cation	cah+
30	ZnH⁺	Zinc, protonated	znh+
31	BeH₂	beryllium dihydride	beh2
32	MgH₂	magnesium dihydride	mgh2
33	CaH₂	Calcium Hydride	cah2
34	ZnH₂	Zinc hydride	znh2
35	B^-	Boron atom anion	b-
36	BH	Boron monohydride	bh
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	ScH	Scandium monohydride	sch
43	GaH	Gallium monohydride	gah
44	BH₂	boron dihydride	bh2
45	BH₂⁺	Boron dihydride cation	bh2+
46	AlH₂	aluminum dihydride	alh2
47	BH₃	boron trihydride	bh3
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃	aluminum trihydride	alh3
50	GaH₃	Gallium trihydride	gah3
51	AlH₄^-	Aluminum tetrahydride anion	alh4-
52	C^-	Carbon atom anion	c-
53	Ti	Titanium atom	ti
54	Ti^-	Titanium atom anion	ti-
55	Ti⁺	Titanium atom cation	ti+
56	Ge⁺	Germanium cation	ge+
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH⁺	silicon monohydride cation	sih+
60	GeH⁺	Germaniun monohyrdide cation	geh+
61	SiH₂	silicon dihydride	sih2
62	CH₃^-	methyl anion	ch3-
63	CH₃⁺	methyl cation	ch3+
64	CD₄	methane-d4	cd4
65	CH₂D₂	methane-d2	ch2d2
66	CH₃D	methane-d	ch3d
67	CH₄	Methane	ch4
68	CH₄^-	Methane anion	ch4-
69	CH₄⁺	Methane cation	ch4+
70	CHD₃	methane-d3	chd3
71	SiH₂D₂	silane-d2	sih2d2
72	SiH₄	Silane	sih4
73	GeH₄	Germane	geh4
74	SnH₄	Stannane	snh4
75	SiH₅⁺	Silane, protonated	sih5+
76	NH	Imidogen	nh
77	NH^-	Imidogen anion	nh-
78	NH⁺	imidogen cation	nh+
79	PH^-	phosphorus monohydride anion	ph-
80	PH⁺	phosphorus monohydride cation	ph+
81	AsH⁺	Arsenic monohydride cation	ash+
82	ND₂	Amidogen-d2	nd2
83	NH₂^-	amino anion	nh2-
84	PH₂	Phosphino radical	ph2
85	AsH₂⁺	Arsenic dihydride cation	ash2+
86	ND₃	Ammonia-d3	nd3
87	NH₃	Ammonia	nh3
88	PH₃	Phosphine	ph3
89	AsH₃	Arsine	ash3
90	SbH₃	Stibine	sbh3
91	AsH₄⁺	Arsonium	ash4+
92	NH₄⁺	ammonium cation	nh4+
93	PH₄⁺	phosphonium cation	ph4+
94	Cr	Chromium atom	cr
95	DO	Hydroxyl-d	od
96	DS	Mercapto-d	ds
97	HSe^-	selenium monohydride anion	hse-
98	D₂O	Deuterium oxide	d2o
99	H₂O	Water	h2o
100	HDO	Water-d1	hdo
101	D₂S	Hydrogen sulfide-d2	d2s
102	H₂S	Hydrogen sulfide	h2s
103	H₂Te	Hydrogen Telluride	h2te
104	H₃O⁺	hydronium cation	h3o+
105	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
106	Mn	Manganese atom	mn
107	I	Iodine atom	iodine
108	I^-	Iodine atom anion	iodine-
109	I⁺	Iodine atom cation	iodine+
110	DF	Hydrofluoric acid-d	df
111	HF	Hydrogen fluoride	hf
112	DCl	Hydrochloric acid-d	dcl
113	HCl	Hydrogen chloride	hcl
114	HBr	hydrogen bromide	hbr
115	HI	Hydrogen iodide	hi
116	HI⁺	Hydrogen iodide cation	hi+
117	H₂F⁺	dihydrogen fluoride cation	h2f+
118	H₂Br⁺	protonated hydrogen bromide	h2br+
119	H₂I⁺	Iodonium	h2i+
120	Ne	Neon atom	ne
121	Ar	Argon atom	ar
122	Fe	Iron atom	fe
123	Xe	Xenon atom	xe
124	HeLi⁺	Helium Lithium cation	heli+
125	NeH⁺	neon hydrogen cation	neh+
126	KrH⁺	Protonated Krypton	krh+
127	XeH⁺	Xenon, protonated	xeh+
128	H₂Ar	H2 Ar dimer	h2ar
129	Co	Cobalt atom	cobalt
130	Ni	Nickel atom	ni
131	Li₂	Lithium diatomic	li2
132	Li₂^-	lithium diatomic anion	li2-
133	NaLi	lithium sodium	lina
134	NaLi^-	lithium sodium anion	lina-
135	NaLi⁺	lithium sodium cation	lina+
136	LiK	Lithium Potassium	lik
137	Na₂	Sodium diatomic	na2
138	NaK	Sodium Potassium	nak
139	K₂	Potassium diatomic	k2
140	Cu₂	Copper diatomic	cu2
141	Be₂	Beryllium diatomic	be2
142	Be₂⁺	Beryllium diatomic cation	be2+
143	BeMg	Beryllium Magnesium	bemg
144	Mg₂	Magnesium diatomic	mg2
145	Mg₂^-	magnesium diatomic anion	mg2-
146	Mg₂⁺	magnesium diatomic cation	mg2+
147	Ca₂	Calcium diatomic	ca2
148	LiAl	Lithium Aluminum	lial
149	B₂^-	Boron diatomic anion	b2-
150	Al₂	Aluminum diatomic	al2
151	Al₂^-	aluminum diatomic anion	al2-
152	Al₂⁺	aluminum diatomic cation	al2+
153	LiBH₄	Lithium borohydride	libh4
154	B₂H₄	Diborane(4) D2d	b2h4
155	HBHHBH	Diborane(4) C2V	hbhhbh
156	B₂H₆	Diborane	b2h6
157	Al₂H₆	dialane	al2h6
158	Ga₂H₆	digallane	ga2h6
159	BC⁺	boron monocarbide cation	bc+
160	C₂	Carbon diatomic	c2
161	C₂^-	carbon diatomic anion	c2-
162	Si₂	Silicon diatomic	si2
163	Si₂^-	silcon diatomic anion	si2-
164	Si₂⁺	silcon diatomic cation	si2+
165	C₂H^-	Ethynyl anion	c2h-
166	C₂H⁺	Ethynyl cation	c2h+
167	C₂H₂	Acetylene	c2h2
168	CCH₂	vinylidene	vinylidene
169	Si₂H₂	disilyne	si2h2
170	CH₃Li	methyl lithium	ch3li
171	CuCH₃	monomethyl copper	cuch3
172	CH₂BH	methyleneborane	ch2bh
173	C₂H₃^-	vinyl anion	c2h3-
174	C₂H₄	Ethylene	c2h4
175	Si₂H₄	Disilene	si2h4
176	CH₃BH₂	methylborane	ch3bh2
177	C₂H₅^-	Ethyl anion	c2h5-
178	C₂H₅⁺	Ethyl cation	c2h5+
179	C₂H₆	Ethane	c2h6
180	CH₃SiH₃	methyl silane	ch3sih3
181	Si₂H₆	disilane	si2h6
182	GeH₃CH₃	methyl germane	geh3ch3
183	C₂H₇⁺	Ethane, protonated	c2h7+
184	BeN⁺	Beryllium mononitride cation	ben+
185	BN^-	boron nitride anion	bn-
186	AlN^-	aluminum mononitride anion	aln-
187	AlN⁺	aluminum mononitride cation	aln+
188	BN⁺	boron nitride cation	bn+
189	AlN	Aluminum nitride	aln
190	CN^-	cyanide anion	cn-
191	CN⁺	Cyano cation	cn+
192	CP	Carbon monophosphide	cp
193	CP^-	carbon monophosphide anion	cp-
194	CP⁺	carbon monophosphide cation	cp+
195	SiN	Silicon nitride	sin
196	SiN^-	silicon mononitride anion	sin-
197	SiN⁺	silicon mononitride cation	sin+
198	TiN	Titanium mononitride	tin
199	N₂	Nitrogen diatomic	n2
200	PN	Phosphorus mononitride	pn
201	PN^-	phosphorus nitride anion	pn-
202	PN⁺	phosphorus nitride cation	pn+
203	P₂	Phosphorus diatomic	p2
204	P₂^-	phosphorus diatomic anion	p2-
205	P₂⁺	phosphorus diatomic cation	p2+
206	AsN	Arsenic mononitride	asn
207	AsP	Arsenic monophosphide	asp
208	SbN	Antimony nitride	sbn
209	As₂	Arsenic diatomic	as2
210	HNC	hydrogen isocyanide	hnc
211	HCN	Hydrogen cyanide	hcn
212	HCN^-	Hydrogen cyanide anion	hcn-
213	HCP	Phosphaethyne	hcp
214	NNH	Dinitrogen monohydride	nnh
215	NNH⁺	Dinitrogen monohydride cation	nnh+
216	HPO	Hydrogen phosphorus oxide	hpo
217	LiNH₂	lithium amide	linh2
218	HBNH	Boranimine	hbnh
219	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
220	HCNH⁺	N-protonated HCN	hcnh+
221	H₂NN	Isodiazene	h2nn
222	N₂H₂	(E)-diazene	n2h2
223	N₂H₂	(Z)-Diazene	n2h2z
224	CH₂NH	Methanimine	ch3n
225	CHNH₂	aminomethylene	chnh2
226	CH₂PH	Phosphaethene	ch3p
227	BH₂NH₂	Boranamine	bh2nh2
228	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
229	N₂H₄	Hydrazine	n2h4
230	P₂H₄	Diphosphine	p2h4
231	CH₃NH₂	methyl amine	ch3nh2
232	CH₃PH₂	Methyl phosphine	ch3ph2
233	SiH₃NH₂	Silane, amino	sih3nh2
234	N₂H₅⁺	protonated hydrazine	n2h5+
235	BH₃PH₃	borane phosphine	bh3ph3
236	BH₃NH₃	borane ammonia	bh3nh3
237	CH₃NH₃⁺	protonated methylamine	ch3nh3+
238	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
239	NH₃NH₃	Ammonia Dimer	nh3nh3
240	N₂H₇⁺	ammonia ammonium dimer	n2h7+
241	NaO^-	sodium oxide anion	nao-
242	NaO⁺	sodium oxide cation	nao+
243	CuO	Copper Monoxide	cuo
244	BeO	beryllium oxide	beo
245	BeS	beryllium sulfide	bes
246	MgO	magnesium oxide	mgo
247	MgO^-	magnesium oxide anion	mgo-
248	MgO⁺	magnesium oxide cation	mgo+
249	CaO	Calcium monoxide	cao
250	MgS	magnesium sulfide	mgs
251	MgS^-	magnesium sulfide anion	mgs-
252	MgS⁺	magnesium sulfide cation	mgs+
253	CaS	Calcium sulfide	cas
254	ZnO	zinc monoxide	zno
255	ZnS	Zinc sulfide	zns
256	BeS^-	Beryllium monosulfide anion	bes-
257	BeS⁺	Beryllium monosulfide cation	bes+
258	AlO	Aluminum monoxide	alo
259	AlO^-	Aluminum monoxide anion	alo-
260	AlO⁺	aluminum monoxide cation	alo+
261	BS	boron sulfide	bs
262	BS^-	boron monosulfide anion	bs-
263	BS⁺	boron monosulfide cation	bs+
264	AlS	Aluminum sulfide	als
265	AlS^-	aluminum monosulfide anion	als-
266	AlS⁺	aluminum monosulfide cation	als+
267	BO⁺	boron monoxide cation	bo+
268	CO	Carbon monoxide	co
269	CS	carbon monosulfide	cs
270	CS^-	carbon monosulfide anion	cs-
271	CS⁺	carbon monosulfide cation	cs+
272	SiO	Silicon monoxide	sio
273	SiO^-	silicon monoxide anion	sio-
274	SiO⁺	silicon monoxide cation	sio+
275	SiS	silicon monosulfide	sis
276	SiS^-	silicon monosulfide anion	sis-
277	SiS⁺	silicon monosulfide cation	sis+
278	CSe	Carbon monoselenide	cse
279	CSe^-	Carbon monoselenide anion	cse-
280	CSe⁺	Carbon monoselenide cation	cse+
281	GeO	Germanium monoxide	geo
282	GeS	Germanium monosulfide	ges
283	SiSe	Silicon Monoselenide	sise
284	GeSe	Germanium monoselenide	gese
285	NO⁺	nitric oxide cation	no+
286	NS⁺	nitrogen sulfide cation	ns+
287	PO^-	phosphorus monoxide anion	po-
288	PO⁺	phosphorus monoxide cation	po+
289	PS^-	phosphorus monosulfide anion	ps-
290	PS⁺	phosphorus monosulfide cation	ps+
291	O₂^--	dioxygen dianion	o2--
292	SO^-	sulfur monoxide anion	so-
293	S₂^-	sulfur diatomic anion	s2-
294	S₂⁺	sulfur diatomic cation	s2+
295	SeO^-	selenium monoxide anion	seo-
296	SeO⁺	selenium monoxide cation	seo+
297	SeS	Selenium monosulfide	ses
298	SeS^-	selenium monosulfide anion	ses-
299	SeS⁺	selenium monosulfide cation	ses+
300	Se₂^-	selenium diatomic anion	se2-
301	Se₂⁺	selenium diatomic cation	se2+
302	LiOH	lithium hydroxide	lioh
303	NaOH	sodium hydroxide	naoh
304	KOH	Potassium hydroxide	koh
305	MgOH	magnesium hydroxide	mgoh
306	CaOH	Calcium monohydroxide	caoh
307	HBO	Boron hydride oxide	hbo
308	HBS	hydrogen boron sulfide	hbs
309	COH⁺	Carbon Monoxide, protonated	coh+
310	HCS	Thioformyl radical	hcs
311	HCS^-	Thioformyl anion	hcs-
312	HNS	Sulfur imide	hns
313	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
314	H₂CO	Formaldehyde	h2co
315	HOCH	hydroxycarbene	hoch
316	H₂CS	Thioformaldehyde	h2cs
317	H₂CSe	Selenoformaldehyde	h2cse
318	H₂O₂	Hydrogen peroxide	h2o2
319	H₂OO	water oxide	h2oo
320	HOSH	hydrogen thioperoxide	hosh
321	H₂S₂	Disulfane	h2s2
322	H₂Se₂	hydrogen diselenide	h2se2
323	CH₂OH⁺	hydroxymethyl cation	ch2oh+
324	CH₃O	Methoxy radical	ch3o
325	CH₃O^-	methoxy anion	ch3o-
326	CH₃S	thiomethoxy	ch3s
327	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
328	NH₂OH	hydroxylamine	nh2oh
329	NH₃O	Ammonia Oxide	nh3o
330	H₂POH	Phosphinous acid	h2poh
331	H₃PO	Phosphine oxide	h3po
332	NH₂SH	Thiohydroxylamine	nh2sh
333	NH₃S	sulfidoazane	nh3s
334	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
335	CH₃OH	Methyl alcohol	ch3oh
336	CH₃SH	Methanethiol	ch3sh
337	SiH₃OH	silanol	sih3oh
338	CH₃SeH	Methane selenol	ch3seh
339	H₂OH₂O	water dimer	h2oh2o
340	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
341	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
342	H₂ONH₃	Water Ammonia Dimer	h2onh3
343	H₅O₂⁺	Dihydroxonium ion	h5o2+
344	LiF	lithium fluoride	lif
345	LiCl	lithium chloride	licl
346	LiCl^-	lithium chloride anion	licl-
347	LiCl⁺	lithium chloride cation	licl+
348	NaF	sodium fluoride	naf
349	NaF^-	sodium fluoride anion	naf-
350	KF	Potassium Fluoride	kf
351	NaCl	Sodium Chloride	nacl
352	NaCl^-	sodium chloride anion	nacl-
353	NaCl⁺	sodium chloride cation	nacl+
354	KCl	Potassium Chloride	kcl
355	CuF	Copper monofluoride	cuf
356	LiBr	Lithium Bromide	libr
357	LiBr^-	lithium bromide anion	libr-
358	LiBr⁺	lithium bromide cation	libr+
359	CuCl	Copper monochloride	cucl
360	NaBr	Sodium Bromide	nabr
361	NaBr^-	sodium bromide anion	nabr-
362	NaBr⁺	sodium bromide cation	nabr+
363	KBr	Potassium Bromide	kbr
364	LiI	Lithium Iodide	lii
365	NaI	Sodium Iodide	nai
366	KI	Potassium Iodide	ki
367	BeF	Beryllium monofluoride	bef
368	BeCl	beryllium monochloride	becl
369	MgF	Magnesium monofluoride	mgf
370	MgF^-	magnesium fluoride anion	mgf-
371	MgF⁺	magnesium fluoride cation	mgf+
372	CaF	Calcium monofluoride	caf
373	MgCl	magnesium monochloride	mgcl
374	MgCl^-	magnesium monochloride anion	mgcl-
375	MgCl⁺	magnesium monochloride cation	mgcl+
376	ZnF^-	Zinc monofluoride anion	znf-
377	ZnF⁺	Zinc monofluoride cation	znf+
378	BeCl^-	beryllium monochloride anion	becl-
379	BeCl⁺	beryllium monochloride cation	becl+
380	BF	Boron monofluoride	bf
381	BF^-	Boron monofluoride anion	bf-
382	BF⁺	Boron monofluoride cation	bf+
383	AlF	Aluminum monofluoride	alf
384	AlF^-	Aluminum monofluoride anion	alf-
385	AlF⁺	Aluminum monofluoride cation	alf+
386	BCl	boron monochloride	bcl
387	BCl^-	boron monochloride anion	bcl-
388	BCl⁺	boron monochloride cation	bcl+
389	AlCl	Aluminum monochloride	alcl
390	AlCl^-	aluminum monochloride anion	alcl-
391	AlCl⁺	aluminum monochloride cation	alcl+
392	ScF	Scandium monofluoride	scf
393	BBr	Boron monobromide	bbr
394	AlBr	Aluminum monobromide	albr
395	AlI	Aluminum monoiodide	ali
396	GaBr	Gallium monobromide	gabr
397	CF^-	carbon monofluoride anion	cf-
398	CF⁺	carbon monofluoride cation	cf+
399	CCl	carbon monochloride	ccl
400	CCl^-	carbon monochloride anion	ccl-
401	CCl⁺	carbon monochloride cation	ccl+
402	SiF⁺	silicon monofluoride cation	sif+
403	SiCl^-	silicon monochloride anion	sicl-
404	SiCl⁺	silicon monochloride cation	sicl+
405	GeF⁺	Germanium monofluoride cation	gef+
406	GeCl⁺	Germanium monochloride cation	gecl+
407	NF	nitrogen fluoride	nf
408	NF^-	nitrogen monofluorine anion	nf-
409	NF⁺	nitrogen monofluoirde cation	nf+
410	PF	phosphorus monofluoride	pf
411	PF^-	phosphorus monofluoride anion	pf-
412	PF⁺	phosphorus monofluoride cation	pf+
413	PCl	phosphorus chloride	pcl
414	PCl^-	phosphorus monochloride anion	pcl-
415	PCl⁺	phosphorus monochloride cation	pcl+
416	SbF	Antimony monofluoride	sbf
417	SbCl	Antimony monochloride	sbcl
418	FO^-	flourine oxide anion	fo-
419	FO⁺	fluorine monoxide cation	fo+
420	ClO^-	chlorine monoxide anion	clo-
421	SF^-	sulfur monofluoride anion	sf-
422	SCl^-	sulfur monochloride anion	scl-
423	BrO^-	Bromine monoxide anion	bro-
424	IO	Iodine monoxide	io
425	BrCl	Bromine monochloride	brcl
426	F₂	Fluorine diatomic	f2
427	ClF	Chlorine monofluoride	clf
428	ClF^-	clorine monofluoride anion	clf-
429	Cl₂	Chlorine diatomic	cl2
430	BrF	Bromine monofluoride	brf
431	BrF^-	bromine fluoride anion	brf-
432	BrF⁺	bromine fluoride cation	brf+
433	BrCl^-	bromine chloride anion	brcl-
434	BrCl⁺	bromine chloride cation	brcl+
435	IF	Iodine monofluoride	if
436	Br₂	Bromine diatomic	br2
437	ICl	Iodine monochloride	icl
438	IBr	Iodine monobromide	ibr
439	I₂	Iodine diatomic	i2
440	HCF	Fluoromethylene	hcf
441	HCCl	Chloromethylene	hccl
442	HSiF	fluorosilylene	hsif
443	HSiCl	Chlorosilylene	hsicl
444	HSiBr	monobromosilylene	hsibr
445	CHBr	bromomethylene	chbr
446	HOF	Hypofluorous acid	hfo
447	DOCl	Hypochlorous acid-d	docl
448	HOCl	hypochlorous acid	hocl
449	HOBr	Hypobromous acid	hobr
450	HOI	Hypoiodous acid	hoi
451	F₂H⁺	Fluorine, protonated	f2h+
452	FHF	Hydrogen difluoride	fhf
453	FHF^-	Hydrogen difluoride anion	fhf-
454	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
455	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
456	Cl₂H⁺	Chlorine, protonated	cl2h+
457	CH₂F⁺	fluoromethyl cation	ch2f+
458	CH₂Cl⁺	chloromethyl cation	ch2cl+
459	NH₂F	monofluoroamine	nh2f
460	NH₂Cl	chloramine	nh2cl
461	H₂F₂	Hydrogen fluoride dimer	h2f2
462	CD₃F	methylfluoride-d3	cd3f
463	CH₃F	Methyl fluoride	ch3f
464	CD₃Cl	methyl chloride d3	cd3cl
465	CH₃Cl	Methyl chloride	ch3cl
466	SiH₃F	monofluorosilane	sih3f
467	SiH₃Cl	chlorosilane	sih3cl
468	GeH₃F	monofluorogermane	geh3f
469	GeH₃Cl	monochlorogermane	geh3cl
470	SiH₃Br	bromosilane	sih3br
471	CH₃I	methyl iodide	ch3i
472	SiH₃I	Silyl Iodide	sih3i
473	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
474	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
475	NH₄Cl	Ammonium chloride	nh4cl
476	LiNe⁺	Lithium Neon cation	line+
477	Ne₂	Neon diatomic	ne2
478	Ar₂	Argon diatomic	ar2
479	Li₃⁺	Lithium trimer cation	li3+
480	C₃⁺	carbon trimer cation	c3+
481	SiC₂	Silicon dicarbide	sic2
482	C₃H₃	Propargyl radical	propargyl
483	C₃H₄	cyclopropene	cprop
484	CH₂CCH₂	allene	allene
485	CH₃CCH	propyne	propyne
486	C₃H₅⁺	Allyl cation	allyl+
487	Zn(CH₃)₂	dimethyl zinc	dmz
488	C₃H₆	Cyclopropane	c3h6
489	CH₂CHCH₃	Propene	propene
490	C₃H₇⁺	cyclopropane, protonated	c3h7+
491	CH₃CHCH₃⁺	Isopropyl cation	prop2yl+
492	C₃H₈	Propane	propane
493	SiH₂(CH₃)₂	dimethylsilane	dms
494	Si₃H₈	trisilane	si3h8
495	NaCN	Sodium Cyanide	nacn
496	CuCN	Copper cyanide	cucn
497	AlCN	Aluminum monocyanide	alcn
498	AlNC	Aluminum isocyanide	alnc
499	CN₂	3H-Diazirin-3-ylidene	cn2
500	N₃^-	azide anion	n3-

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+

Copper atom

LiH

Lithium Hydride

lih

LiH^-

lithium hydride anion

lih-

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Beryllium atom

Be^-

Beryllium atom anion

be-

Magnesium atom

Calcium atom

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, 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+

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+

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

AsH⁺

Arsenic monohydride cation

ash+

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

AsH₂⁺

Arsenic dihydride cation

ash2+

ND₃

Ammonia-d3

nd3

NH₃

Ammonia

nh3

PH₃

Phosphine

ph3

AsH₃

Arsine

ash3

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

NH₄⁺

ammonium cation

nh4+

PH₄⁺

phosphonium cation

ph4+

Chromium atom

Hydroxyl-d

Mercapto-d

HSe^-

selenium monohydride anion

hse-

D₂O

Deuterium oxide

d2o

H₂O

Water

h2o

100

HDO

Water-d1

hdo

101

D₂S

Hydrogen sulfide-d2

d2s

102

H₂S

Hydrogen sulfide

h2s

103

H₂Te

Hydrogen Telluride

h2te

104

H₃O⁺

hydronium cation

h3o+

105

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

106

Manganese atom

107

Iodine atom

iodine

108

I^-

Iodine atom anion

iodine-

109

I⁺

Iodine atom cation

iodine+

110

Hydrofluoric acid-d

111

Hydrogen fluoride

112

DCl

Hydrochloric acid-d

dcl

113

HCl

Hydrogen chloride

hcl

114

HBr

hydrogen bromide

hbr

115

Hydrogen iodide

116

HI⁺

Hydrogen iodide cation

hi+

117

H₂F⁺

dihydrogen fluoride cation

h2f+

118

H₂Br⁺

protonated hydrogen bromide

h2br+

119

H₂I⁺

Iodonium

h2i+

120

Neon atom

121

Argon atom

122

Iron atom

123

Xenon atom

124

HeLi⁺

Helium Lithium cation

heli+

125

NeH⁺

neon hydrogen cation

neh+

126

KrH⁺

Protonated Krypton

krh+

127

XeH⁺

Xenon, protonated

xeh+

128

H₂Ar

H2 Ar dimer

h2ar

129

Cobalt atom

cobalt

130

Nickel atom

131

Li₂

Lithium diatomic

li2

132

Li₂^-

lithium diatomic anion

li2-

133

NaLi

lithium sodium

lina

134

NaLi^-

lithium sodium anion

lina-

135

NaLi⁺

lithium sodium cation

lina+

136

LiK

Lithium Potassium

lik

137

Na₂

Sodium diatomic

na2

138

NaK

Sodium Potassium

nak

139

K₂

Potassium diatomic

140

Cu₂

Copper diatomic

cu2

141

Be₂

Beryllium diatomic

be2

142

Be₂⁺

Beryllium diatomic cation

be2+

143

BeMg

Beryllium Magnesium

bemg

144

Mg₂

Magnesium diatomic

mg2

145

Mg₂^-

magnesium diatomic anion

mg2-

146

Mg₂⁺

magnesium diatomic cation

mg2+

147

Ca₂

Calcium diatomic

ca2

148

LiAl

Lithium Aluminum

lial

149

B₂^-

Boron diatomic anion

b2-

150

Al₂

Aluminum diatomic

al2

151

Al₂^-

aluminum diatomic anion

al2-

152

Al₂⁺

aluminum diatomic cation

al2+

153

LiBH₄

Lithium borohydride

libh4

154

B₂H₄

Diborane(4) D2d

b2h4

155

HBHHBH

Diborane(4) C2V

hbhhbh

156

B₂H₆

Diborane

b2h6

157

Al₂H₆

dialane

al2h6

158

Ga₂H₆

digallane

ga2h6

159

BC⁺

boron monocarbide cation

bc+

160

C₂

Carbon diatomic

161

C₂^-

carbon diatomic anion

c2-

162

Si₂

Silicon diatomic

si2

163

Si₂^-

silcon diatomic anion

si2-

164

Si₂⁺

silcon diatomic cation

si2+

165

C₂H^-

Ethynyl anion

c2h-

166

C₂H⁺

Ethynyl cation

c2h+

167

C₂H₂

Acetylene

c2h2

168

CCH₂

vinylidene

169

Si₂H₂

disilyne

si2h2

170

CH₃Li

methyl lithium

ch3li

171

CuCH₃

monomethyl copper

cuch3

172

CH₂BH

methyleneborane

ch2bh

173

C₂H₃^-

vinyl anion

c2h3-

174

C₂H₄

Ethylene

c2h4

175

Si₂H₄

Disilene

si2h4

176

CH₃BH₂

methylborane

ch3bh2

177

C₂H₅^-

Ethyl anion

c2h5-

178

C₂H₅⁺

Ethyl cation

c2h5+

179

C₂H₆

Ethane

c2h6

180

CH₃SiH₃

methyl silane

ch3sih3

181

Si₂H₆

disilane

si2h6

182

GeH₃CH₃

methyl germane

geh3ch3

183

C₂H₇⁺

Ethane, protonated

c2h7+

184

BeN⁺

Beryllium mononitride cation

ben+

185

BN^-

boron nitride anion

bn-

186

AlN^-

aluminum mononitride anion

aln-

187

AlN⁺

aluminum mononitride cation

aln+

188

BN⁺

boron nitride cation

bn+

189

AlN

Aluminum nitride

aln

190

CN^-

cyanide anion

cn-

191

CN⁺

Cyano cation

cn+

192

Carbon monophosphide

193

CP^-

carbon monophosphide anion

cp-

194

CP⁺

carbon monophosphide cation

cp+

195

SiN

Silicon nitride

sin

196

SiN^-

silicon mononitride anion

sin-

197

SiN⁺

silicon mononitride cation

sin+

198

TiN

Titanium mononitride

tin

199

N₂

Nitrogen diatomic

200

Phosphorus mononitride

201

PN^-

phosphorus nitride anion

pn-

202

PN⁺

phosphorus nitride cation

pn+

203

P₂

Phosphorus diatomic

204

P₂^-

phosphorus diatomic anion

p2-

205

P₂⁺

phosphorus diatomic cation

p2+

206

AsN

Arsenic mononitride

asn

207

AsP

Arsenic monophosphide

asp

208

SbN

Antimony nitride

sbn

209

As₂

Arsenic diatomic

as2

210

HNC

hydrogen isocyanide

hnc

211

HCN

Hydrogen cyanide

hcn

212

HCN^-

Hydrogen cyanide anion

hcn-

213

HCP

Phosphaethyne

hcp

214

NNH

Dinitrogen monohydride

nnh

215

NNH⁺

Dinitrogen monohydride cation

nnh+

216

HPO

Hydrogen phosphorus oxide

hpo

217

LiNH₂

lithium amide

linh2

218

HBNH

Boranimine

hbnh

219

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

220

HCNH⁺

N-protonated HCN

hcnh+

221

H₂NN

Isodiazene

h2nn

222

N₂H₂

(E)-diazene

n2h2

223

N₂H₂

(Z)-Diazene

n2h2z

224

CH₂NH

Methanimine

ch3n

225

CHNH₂

aminomethylene

chnh2

226

CH₂PH

Phosphaethene

ch3p

227

BH₂NH₂

Boranamine

bh2nh2

228

CH₂NH₂⁺

methyleneamine cation

ch2nh2+

229

N₂H₄

Hydrazine

n2h4

230

P₂H₄

Diphosphine

p2h4

231

CH₃NH₂

methyl amine

ch3nh2

232

CH₃PH₂

Methyl phosphine

ch3ph2

233

SiH₃NH₂

Silane, amino

sih3nh2

234

N₂H₅⁺

protonated hydrazine

n2h5+

235

BH₃PH₃

borane phosphine

bh3ph3

236

BH₃NH₃

borane ammonia

bh3nh3

237

CH₃NH₃⁺

protonated methylamine

ch3nh3+

238

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

239

NH₃NH₃

Ammonia Dimer

nh3nh3

240

N₂H₇⁺

ammonia ammonium dimer

n2h7+

241

NaO^-

sodium oxide anion

nao-

242

NaO⁺

sodium oxide cation

nao+

243

CuO

Copper Monoxide

cuo

244

BeO

beryllium oxide

beo

245

BeS

beryllium sulfide

bes

246

MgO

magnesium oxide

mgo

247

MgO^-

magnesium oxide anion

mgo-

248

MgO⁺

magnesium oxide cation

mgo+

249

CaO

Calcium monoxide

cao

250

MgS

magnesium sulfide

mgs

251

MgS^-

magnesium sulfide anion

mgs-

252

MgS⁺

magnesium sulfide cation

mgs+

253

CaS

Calcium sulfide

cas

254

ZnO

zinc monoxide

zno

255

ZnS

Zinc sulfide

zns

256

BeS^-

Beryllium monosulfide anion

bes-

257

BeS⁺

Beryllium monosulfide cation

bes+

258

AlO

Aluminum monoxide

alo

259

AlO^-

Aluminum monoxide anion

alo-

260

AlO⁺

aluminum monoxide cation

alo+

261

boron sulfide

262

BS^-

boron monosulfide anion

bs-

263

BS⁺

boron monosulfide cation

bs+

264

AlS

Aluminum sulfide

als

265

AlS^-

aluminum monosulfide anion

als-

266

AlS⁺

aluminum monosulfide cation

als+

267

BO⁺

boron monoxide cation

bo+

268

Carbon monoxide

269

carbon monosulfide

270

CS^-

carbon monosulfide anion

cs-

271

CS⁺

carbon monosulfide cation

cs+

272

SiO

Silicon monoxide

sio

273

SiO^-

silicon monoxide anion

sio-

274

SiO⁺

silicon monoxide cation

sio+

275

SiS

silicon monosulfide

sis

276

SiS^-

silicon monosulfide anion

sis-

277

SiS⁺

silicon monosulfide cation

sis+

278

CSe

Carbon monoselenide

cse

279

CSe^-

Carbon monoselenide anion

cse-

280

CSe⁺

Carbon monoselenide cation

cse+

281

GeO

Germanium monoxide

geo

282

GeS

Germanium monosulfide

ges

283

SiSe

Silicon Monoselenide

sise

284

GeSe

Germanium monoselenide

gese

285

NO⁺

nitric oxide cation

no+

286

NS⁺

nitrogen sulfide cation

ns+

287

PO^-

phosphorus monoxide anion

po-

288

PO⁺

phosphorus monoxide cation

po+

289

PS^-

phosphorus monosulfide anion

ps-

290

PS⁺

phosphorus monosulfide cation

ps+

291

O₂^--

dioxygen dianion

o2--

292

SO^-

sulfur monoxide anion

so-

293

S₂^-

sulfur diatomic anion

s2-

294

S₂⁺

sulfur diatomic cation

s2+

295

SeO^-

selenium monoxide anion

seo-

296

SeO⁺

selenium monoxide cation

seo+

297

SeS

Selenium monosulfide

ses

298

SeS^-

selenium monosulfide anion

ses-

299

SeS⁺

selenium monosulfide cation

ses+

300

Se₂^-

selenium diatomic anion

se2-

301

Se₂⁺

selenium diatomic cation

se2+

302

LiOH

lithium hydroxide

lioh

303

NaOH

sodium hydroxide

naoh

304

KOH

Potassium hydroxide

koh

305

MgOH

magnesium hydroxide

mgoh

306

CaOH

Calcium monohydroxide

caoh

307

HBO

Boron hydride oxide

hbo

308

HBS

hydrogen boron sulfide

hbs

309

COH⁺

Carbon Monoxide, protonated

coh+

310

HCS

Thioformyl radical

hcs

311

HCS^-

Thioformyl anion

hcs-

312

HNS

Sulfur imide

hns

313

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

314

H₂CO

Formaldehyde

h2co

315

HOCH

hydroxycarbene

hoch

316

H₂CS

Thioformaldehyde

h2cs

317

H₂CSe

Selenoformaldehyde

h2cse

318

H₂O₂

Hydrogen peroxide

h2o2

319

H₂OO

water oxide

h2oo

320

HOSH

hydrogen thioperoxide

hosh

321

H₂S₂

Disulfane

h2s2

322

H₂Se₂

hydrogen diselenide

h2se2

323

CH₂OH⁺

hydroxymethyl cation

ch2oh+

324

CH₃O

Methoxy radical

ch3o

325

CH₃O^-

methoxy anion

ch3o-

326

CH₃S

thiomethoxy

ch3s

327

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

328

NH₂OH

hydroxylamine

nh2oh

329

NH₃O

Ammonia Oxide

nh3o

330

H₂POH

Phosphinous acid

h2poh

331

H₃PO

Phosphine oxide

h3po

332

NH₂SH

Thiohydroxylamine

nh2sh

333

NH₃S

sulfidoazane

nh3s

334

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

335

CH₃OH

Methyl alcohol

ch3oh

336

CH₃SH

Methanethiol

ch3sh

337

SiH₃OH

silanol

sih3oh

338

CH₃SeH

Methane selenol

ch3seh

339

H₂OH₂O

water dimer

h2oh2o

340

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

341

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

342

H₂ONH₃

Water Ammonia Dimer

h2onh3

343

H₅O₂⁺

Dihydroxonium ion

h5o2+

344

LiF

lithium fluoride

lif

345

LiCl

lithium chloride

licl

346

LiCl^-

lithium chloride anion

licl-

347

LiCl⁺

lithium chloride cation

licl+

348

NaF

sodium fluoride

naf

349

NaF^-

sodium fluoride anion

naf-

350

Potassium Fluoride

351

NaCl

Sodium Chloride

nacl

352

NaCl^-

sodium chloride anion

nacl-

353

NaCl⁺

sodium chloride cation

nacl+

354

KCl

Potassium Chloride

kcl

355

CuF

Copper monofluoride

cuf

356

LiBr

Lithium Bromide

libr

357

LiBr^-

lithium bromide anion

libr-

358

LiBr⁺

lithium bromide cation

libr+

359

CuCl

Copper monochloride

cucl

360

NaBr

Sodium Bromide

nabr

361

NaBr^-

sodium bromide anion

nabr-

362

NaBr⁺

sodium bromide cation

nabr+

363

KBr

Potassium Bromide

kbr

364

LiI

Lithium Iodide

lii

365

NaI

Sodium Iodide

nai

366

Potassium Iodide

367

BeF

Beryllium monofluoride

bef

368

BeCl

beryllium monochloride

becl

369

MgF

Magnesium monofluoride

mgf

370

MgF^-

magnesium fluoride anion

mgf-

371

MgF⁺

magnesium fluoride cation

mgf+

372

CaF

Calcium monofluoride

caf

373

MgCl

magnesium monochloride

mgcl

374

MgCl^-

magnesium monochloride anion

mgcl-

375

MgCl⁺

magnesium monochloride cation

mgcl+

376

ZnF^-

Zinc monofluoride anion

znf-

377

ZnF⁺

Zinc monofluoride cation

znf+

378

BeCl^-

beryllium monochloride anion

becl-

379

BeCl⁺

beryllium monochloride cation

becl+

380

Boron monofluoride

381

BF^-

Boron monofluoride anion

bf-

382

BF⁺

Boron monofluoride cation

bf+

383

AlF

Aluminum monofluoride

alf

384

AlF^-

Aluminum monofluoride anion

alf-

385

AlF⁺

Aluminum monofluoride cation

alf+

386

BCl

boron monochloride

bcl

387

BCl^-

boron monochloride anion

bcl-

388

BCl⁺

boron monochloride cation

bcl+

389

AlCl

Aluminum monochloride

alcl

390

AlCl^-

aluminum monochloride anion

alcl-

391

AlCl⁺

aluminum monochloride cation

alcl+

392

ScF

Scandium monofluoride

scf

393

BBr

Boron monobromide

bbr

394

AlBr

Aluminum monobromide

albr

395

AlI

Aluminum monoiodide

ali

396

GaBr

Gallium monobromide

gabr

397

CF^-

carbon monofluoride anion

cf-

398

CF⁺

carbon monofluoride cation

cf+

399

CCl

carbon monochloride

ccl

400

CCl^-

carbon monochloride anion

ccl-

401

CCl⁺

carbon monochloride cation

ccl+

402

SiF⁺

silicon monofluoride cation

sif+

403

SiCl^-

silicon monochloride anion

sicl-

404

SiCl⁺

silicon monochloride cation

sicl+

405

GeF⁺

Germanium monofluoride cation

gef+

406

GeCl⁺

Germanium monochloride cation

gecl+

407

nitrogen fluoride

408

NF^-

nitrogen monofluorine anion

nf-

409

NF⁺

nitrogen monofluoirde cation

nf+

410

phosphorus monofluoride

411

PF^-

phosphorus monofluoride anion

pf-

412

PF⁺

phosphorus monofluoride cation

pf+

413

PCl

phosphorus chloride

pcl

414

PCl^-

phosphorus monochloride anion

pcl-

415

PCl⁺

phosphorus monochloride cation

pcl+

416

SbF

Antimony monofluoride

sbf

417

SbCl

Antimony monochloride

sbcl

418

FO^-

flourine oxide anion

fo-

419

FO⁺

fluorine monoxide cation

fo+

420

ClO^-

chlorine monoxide anion

clo-

421

SF^-

sulfur monofluoride anion

sf-

422

SCl^-

sulfur monochloride anion

scl-

423

BrO^-

Bromine monoxide anion

bro-

424

Iodine monoxide

425

BrCl

Bromine monochloride

brcl

426

F₂

Fluorine diatomic

427

ClF

Chlorine monofluoride

clf

428

ClF^-

clorine monofluoride anion

clf-

429

Cl₂

Chlorine diatomic

cl2

430

BrF

Bromine monofluoride

brf

431

BrF^-

bromine fluoride anion

brf-

432

BrF⁺

bromine fluoride cation

brf+

433

BrCl^-

bromine chloride anion

brcl-

434

BrCl⁺

bromine chloride cation

brcl+

435

Iodine monofluoride

436

Br₂

Bromine diatomic

br2

437

ICl

Iodine monochloride

icl

438

IBr

Iodine monobromide

ibr

439

I₂

Iodine diatomic

440

HCF

Fluoromethylene

hcf

441

HCCl

Chloromethylene

hccl

442

HSiF

fluorosilylene

hsif

443

HSiCl

Chlorosilylene

hsicl

444

HSiBr

monobromosilylene

hsibr

445

CHBr

bromomethylene

chbr

446

HOF

Hypofluorous acid

hfo

447

DOCl

Hypochlorous acid-d

docl

448

HOCl

hypochlorous acid

hocl

449

HOBr

Hypobromous acid

hobr

450

HOI

Hypoiodous acid

hoi

451

F₂H⁺

Fluorine, protonated

f2h+

452

FHF

Hydrogen difluoride

fhf

453

FHF^-

Hydrogen difluoride anion

fhf-

454

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

455

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

456

Cl₂H⁺

Chlorine, protonated

cl2h+

457

CH₂F⁺

fluoromethyl cation

ch2f+

458

CH₂Cl⁺

chloromethyl cation

ch2cl+

459

NH₂F

monofluoroamine

nh2f

460

NH₂Cl

chloramine

nh2cl

461

H₂F₂

Hydrogen fluoride dimer

h2f2

462

CD₃F

methylfluoride-d3

cd3f

463

CH₃F

Methyl fluoride

ch3f

464

CD₃Cl

methyl chloride d3

cd3cl

465

CH₃Cl

Methyl chloride

ch3cl

466

SiH₃F

monofluorosilane

sih3f

467

SiH₃Cl

chlorosilane

sih3cl

468

GeH₃F

monofluorogermane

geh3f

469

GeH₃Cl

monochlorogermane

geh3cl

470

SiH₃Br

bromosilane

sih3br

471

CH₃I

methyl iodide

ch3i

472

SiH₃I

Silyl Iodide

sih3i

473

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

474

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

475

NH₄Cl

Ammonium chloride

nh4cl

476

LiNe⁺

Lithium Neon cation

line+

477

Ne₂

Neon diatomic

ne2

478

Ar₂

Argon diatomic

ar2

479

Li₃⁺

Lithium trimer cation

li3+

480

C₃⁺

carbon trimer cation

c3+

481

SiC₂

Silicon dicarbide

sic2

482

C₃H₃

Propargyl radical

propargyl

483

C₃H₄

cyclopropene

cprop

484

CH₂CCH₂

allene

485

CH₃CCH

propyne

486

C₃H₅⁺

Allyl cation

allyl+

487

Zn(CH₃)₂

dimethyl zinc

dmz

488

C₃H₆

Cyclopropane

c3h6

489

CH₂CHCH₃

Propene

propene

490

C₃H₇⁺

cyclopropane, protonated

c3h7+

491

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

492

C₃H₈

Propane

propane

493

SiH₂(CH₃)₂

dimethylsilane

dms

494

Si₃H₈

trisilane

si3h8

495

NaCN

Sodium Cyanide

nacn

496

CuCN

Copper cyanide

cucn

497

AlCN

Aluminum monocyanide

alcn

498

AlNC

Aluminum isocyanide

alnc

499

CN₂

3H-Diazirin-3-ylidene

cn2

500

N₃^-

azide anion

n3-

501

HCNN

diazomethyl radical

hcnn

502

HNCNH

diiminomethane

hncnh

503

CH₂N₂

diazirine

ch2n2

504

CH₂NN

diazomethane

ch2nn

505

NH₂CN

cyanamide

506

HNNNH⁺

1,2-Triazadienium

n2h3+

507

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

508

CH₃CN

Acetonitrile

ch3cn

509

CH₃NC

methyl isocyanide

ch3nc

510

CHNCH₂

2H-Azirine

c157164

511

CHNHCH

1H-Azirine

chnhch

512

H₂CCNH

Ethenimine

ch2cnh

513

H₂CNCH

methyleneaminomethylene

ch2nch

514

HCCNH₂

Ethynamine

hccnh2

515

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

516

NCNH₃⁺

Cyanamide, protonated

ncnh3+

517

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

518

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

519

NHCHNH₂

aminomethanimine

cn2h4

520

C₂H₅N

Aziridine

c2h5n

521

CH₂CHNH₂

aminoethene

522

CH₂NCH₃

N-methylmethanimine

nmm

523

CH₃CHNH

ethanimine

524

NH₂BHNH₂

diaminoborane

nh2bhnh2

525

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

526

C₂H₆N⁺

aziridine, protonated

c2h6n+

527

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

528

CH₃CH₂NH₂

Ethylamine

etam

529

CH₃NHCH₃

Dimethylamine

ch3nhch3

530

CH₃PHCH₃

dimethylphosphine

ch3phch3

531

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

532

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

533

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

534

Li₂O

dilithium oxide

li2o

535

Li₂S

dilithium sulfide

li2s

536

Na₂O

disodium monoxide

na2o

537

Na₂S

Sodium sulfide

na2s

538

CNO^-

fulminate

cno-

539

NCO^-

cyanate

nco-

540

SCN^-

thiocyanide anion

scn-

541

BO₂

Boron dioxide

bo2

542

BO₂^-

Boron dioxide anion

bo2-

543

N₂O

Nitrous oxide

n2o

544

NNS

Nitrogen sulfide

nns

545

PPO

Phosphorus oxide phosphide

ppo

546

CO₂

Carbon dioxide

co2

547

OCS

Carbonyl sulfide

cos

548

SiO₂

silicon dioxide

sio2

549

CS₂

Carbon disulfide

cs2

550

CS₂⁺

Carbon disulfide cation

cs2+

551

TiO₂

Titanium dioxide

tio2

552

SiS₂

Silicon disulfide

sis2

553

GeO₂

Germanium dioxide

geo2

554

OCSe

Carbonyl selenide

ocse

555

SCSe

Carbon sulfide selenide

scse

556

GeS₂

Germanium disulfide

ges2

557

CSe₂

Carbon diselenide

cse2

558

SCTe

Carbon sulfide Telluride

scte

559

PO₂

Phosphorus dioxide

po2

560

PO₂^-

Phosphorus dioxide anion

po2-

561

O₃

Ozone

562

O₃⁺

Ozone cation

o3+

563

SSO

Disulfur monoxide

sso

564

S₃

Sulfur trimer

565

SeO₂

Selenium dioxide

seo2

566

TeO₂

Tellurium Dioxide

teo2

567

CS₂H⁺

Carbon disulfide, protonated

cs2h+

568

HCNO

fulminic acid

hcno

569

HNCO

Isocyanic acid

hnco

570

HOCN

cyanic acid

hocn

571

HNCS

Isothiocyanic acid

hncs

572

HSCN

thiocyanic acid

hscn

573

HCO₂^-

formate anion

hco2-

574

HNNO

nitrosoazane

hnno

575

HNNO⁺

Nitrous oxide, N-protonated

hnno+

576

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

577

HNO₂

Nitrous acid

hno2

578

HNO₂⁺

nitrous acid cation

hno2+

579

O₃H⁺

protonated ozone

o3h+

580

SO₂H⁺

protonated sulfur dioxide

so2h+

581

C₂H₂O

Oxirene

oxirene

582

CH₂CO

Ketene

ch2co

583

HCCOH

ethynol

hccoh

584

CH₂CS

Thioketene

ch2cs

585

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

586

NH₂NO

Nitrosamide

nh2no

587

CH₂O₂

Dioxirane

diox

588

H₂COO

Dioxymethyl radical

h2coo

589

H₂COO⁺

dioxymethyl cation

h2coo+

590

HCOOH

Formic acid

ch2o2

591

H₂O₃

Hydrogen trioxide

h2o3

592

HSSSH

trisulfane

hsssh

593

NaOCH₃

Sodium methoxide

naoch3

594

CH₂BOH

hydroxy(methylene)borane

ch2boh

595

BH₃CO

Borane carbonyl

bh3co

596

CH₃BO

Borane, methyloxo-

ch3bo

597

CH₂COH⁺

ketene, protonated

ch2coh+

598

CH₃CO

Acetyl radical

ch3co

599

CH₃CO^-

Acetyl anion

ch3co-

600

CH₃CO⁺

acetyl cation

ch3co+

601

CH₂NOH

formaldoxime

ch2noh

602

CH₃NO

nitrosomethane

ch3no

603

CHONH₂

formamide

604

CNOH₃

1,2-oxaziridine

cnoh3

605

HOCHNH

hydroxymethylimine

hochnh

606

CHSNH₂

thioformamide

chsnh2

607

NHCHSH

Methanimidothioic acid

nhchsh

608

CH₃OO

methylperoxy radical

ch3oo

609

CH₃OO^-

methylperoxy anion

ch3oo-

610

C₂H₄O

Ethylene oxide

c2h4o

611

CH₂CHOH

ethenol

ch2choh

612

CH₃CHO

Acetaldehyde

ch3cho

613

C₂H₄S

Thiirane

thiirane

614

CH₂CHSH

Ethenethiol

ch2chsh

615

CH₃CHS

Thioacetaldehyde

ch3chs

616

H₂CONH₂⁺

protonated formamide

h2conh2+

617

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

618

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

619

CH₂(OH)₂

methanediol

ch2o2h2

620

CH₃OOH

Methyl peroxide

ch3ooh

621

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

622

HSCH₂SH

Methanedithiol

ch4s2

623

H₂OH₂CO

water formaldehyde dimer

h2oh2co

624

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

625

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

626

NH₂CH₂OH

aminomethanol

nh2ch2oh

627

CH₃CH₂OH

Ethanol

etoh

628

CH₃OCH₃

Dimethyl ether

meome

629

CH₃CH₂SH

ethanethiol

etsh

630

CH₃SCH₃

Dimethyl sulfide

mesme

631

CH₃SeCH₃

dimethylselenide

dmse

632

CH₃OHH₂O

methanol water dimer

ch3ohh2o

633

H₂OCH₃OH

water methanol dimer

h2och3oh

634

CNF

iso cyanogen fluoride

cnf

635

FCN

Cyanogen fluoride

fcn

636

ClCN

chlorocyanogen

clcn

637

BrCN

Cyanogen bromide

brcn

638

FBO

Boron monofluoride monoxide

fbo

639

BeF₂

Beryllium fluoride

bef2

640

MgF₂

Magnesium fluoride

mgf2

641

BeCl₂

Beryllium chloride

becl2

642

MgCl₂

Magnesium dichloride

mgcl2

643

CaCl₂

Calcium Chloride

cacl2

644

ZnCl₂

Zinc dichloride

zncl2

645

BeBr₂

Beryllium bromide

bebr2

646

CaBr₂

Calcium dibromide

cabr2

647

CaF₂

Calcium difluoride

caf2

648

FCO⁺

Carbonyl fluoride cation

fco+

649

FNO

Nitrosyl fluoride

fno

650

ClNO

Nitrosyl chloride

clno

651

FNS

Thionitrosyl fluoride

fns

652

FSN

Thiazyl fluoride

fsn

653

OPCl

Phosphorus oxychloride

opcl

654

BrNO

Nitrosyl bromide

brno

655

INO

Nitrosyl iodide

ino

656

CF₂

Difluoromethylene

cf2

657

CFCl

chlorofluoromethylene

cfcl

658

CCl₂

dichloromethylene

ccl2

659

SiCl₂

Dichlorosilylene

sicl2

660

GeF₂

Germanium difluoride

gef2

661

GeCl₂

Germanium dichloride

gecl2

662

CBr₂

dibromomethylene

cbr2

663

FOO

Dioxygen monofluoride radical

foo

664

ClOO

chloroperoxy radical

cloo

665

ClOO⁺

chloroperoxy cation

cloo+

666

ClS₂

Sulfur chloride

cls2

667

NF₂

Difluoroamino radical

nf2

668

PF₂⁺

Phosphorus difluoride cation

pf2+

669

FClO

chlorosyl fluoride

fclo

670

F₂O

Difluorine monoxide

f2o

671

ClOF

Chlorine hypofluorite

clof

672

SF₂

sulfur difluoride

sf2

673

Cl₂O

Dichlorine monoxide

cl2o

674

SCl₂

Sulfur dichloride

scl2

675

SeF₂

Selenium difluoride

sef2

676

BrOCl

Bromine hypochlorite

brocl

677

SeCl₂

Selenium Dichloride

secl2

678

SBr₂

Sulfur dibromide

sbr2

679

SeBr₂

Selenium dibromide

sebr2

680

BrOBr

Bromine oxide

brobr

681

F₃^-

trifluoride anion

f3-

682

Cl₃^-

trichloride anion

cl3-

683

Br₃^-

tribromide anion

br3-

684

SFCl

Sulfur chloride fluoride

sfcl

685

HCCF

Fluoroacetylene

hccf

686

HCCCl

Chloroacetylene

hcccl

687

HCCBr

bromoacetylene

hccbr

688

HFCO

formyl fluoride

hfco

689

BHF₂

Difluoroborane

bhf2

690

BHCl₂

Borane, dichloro-

bhcl2

691

CHF₂⁺

difluoromethyl cation

chf2+

692

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

693

CHCl₂⁺

dichloromethyl cation

chcl2+

694

HOClO

Chlorous acid

hoclo

695

NHF₂

difluoramine

nhf2

696

NHCl₂

dichloroamine

nhcl2

697

CH₂F₂

Methane, difluoro-

ch2f2

698

CH₂FCl

fluorochloromethane

ch2fcl

699

SiH₂F₂

difluorosilane

sih2f2

700

CH₂Cl₂

Methylene chloride

ch2cl2

701

CH₂BrF

Methane, bromofluoro-

ch2fbr

702

CH₂BrCl

Methane, bromochloro-

ch2clbr

703

CH₂FI

fluoroiodomethane

ch2fi

704

CH₂Br₂

dibromomethane

ch2br2

705

CH₂ClI

chloroiodomethane

ch2cli

706

CH₂BrI

bromoiodomethane

ch2bri

707

CH₂I₂

Diiodomethane

ch2i2

708

SiH₂Cl₂

dichlorosilane

sih2cl2

709

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

710

CH₂CHF⁺

fluoroethene cation

ch2chf+

711

C₂H₃Cl

Ethene, chloro-

ch2chcl

712

C₂H₃Br

vinyl bromide

c2h3br

713

C₂H₃I

Vinyl iodide

c2h3i

714

CH₂FOH

fluoromethanol

ch2foh

715

C₂H₅F

fluoroethane

c2h5f

716

CH₃CH₂Cl

Ethyl chloride

c2h5cl

717

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

718

C₂H₅Br

Ethyl bromide

etbr

719

C₂H₅I

Ethyl iodide

c2h5i

720

KrF₂

Krypton difluoride

krf2

721

XeF₂

Xenon difluoride

xef2

722

B₄H₁₀

Tetraborane(10)

b4h10

723

C₄⁺

Carbon tetramer cation

c4+

724

C₄H₂

Diacetylene

c4h2

725

C₂H₃CCH

1-Buten-3-yne

c2h3cch

726

C₄H₄

cyclobutadiene

cbd

727

C₄H₄

Tetrahedrane

c4h4

728

H₂CCCCH₂

Butatriene

h2cccch2

729

C₄H₆

1-Methylcyclopropene

c3100047

730

C₄H₆

Cyclobutene

c822355

731

C₄H₆

Methylenecyclopropane

c6142730

732

CH₂CCHCH₃

1,2-Butadiene

butad12

733

CH₂CHCHCH₂

1,3-Butadiene

c106990

734

CH₃CCCH₃

2-Butyne

c503173

735

CHCCH₂CH₃

1-Butyne

c107006

736

C₄H₈

methylcyclopropane

mcp

737

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

738

CH₂CHCH₂CH₃

1-Butene

bute1

739

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

740

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

741

B(CH₃)₃

trimethylborane

bme3

742

Al(CH₃)₃

trimethyl aluminum

tma

743

C(CH₃)₃

Tert-butyl radical

tbutyl

744

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

745

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

746

CH₃CH(CH₃)CH₃

Isobutane

isobutane

747

CH₃CH₂CH₂CH₃

Butane

butane

748

SiH(CH₃)₃

trimethylsilane

trimsi

749

Li₃N

trilithium nitride

li3n

750

C₂N₂

Cyanogen

c2n2

751

P₄

Phosphorus tetramer

752

As₄

Arsenic tetramer

as4

753

HCCCN

Cyanoacetylene

hcccn

754

H₂CNCN

cyanamide, methylene

ch2ncn

755

HNCCNH

Ethenediimine

hnccnh

756

C₃H₃N

acrylonitrile

ch2chcn

757

CH₃N₃

methyl azide

ch3n3

758

NH₂CCNH₂

Diaminoacetylene

daa

759

NH₂CH₂CN

Aminoacetonitrile

aan

760

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

761

C₂H₅CN

ethyl cyanide

c2h5cn

762

CH₅N₃

Guanidine

guanidine

763

C₄H₆

Bicyclo[1.1.0]butane

c157335

764

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

765

H₂NCHCHNH₂

diaminoethylene

dae

766

CH₆N₃⁺

guanidinium

ch6n3+

767

C₃H₇N

Cyclopropylamine

cpram

768

CH₇N₃

triaminomethane

tam

769

C₃H₇N

Azetidine

azet

770

C₄H₈

cyclobutane

cbutane

771

C₂H₈N₂

Ethylenediamine

ethdiam

772

CH₃NHNHCH₃

dimethyl hydrazine

dmh

773

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

774

N(CH₃)₃

Trimethylamine

trimeam

775

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

776

P(CH₃)₃

trimethylphosphine

tmp

777

N(SiH₃)₃

trisilylamine

tsa

778

As(CH₃)₃

trimethyl arsine

tmas

779

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

780

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

781

Li₂O₂

dilithium dioxide

li2o2

782

Na₂O₂

disodium dioxide

na2o2

783

K₂O₂

dipotassium dioxide

k2o2

784

C₃O

Tricarbon monoxide

c3o

785

B₂O₂

Diboron dioxide

b2o2

786

ONNO

NO dimer

onno

787

S₂N₂

Disulfur dinitride

s2n2

788

CO₃

Carbon trioxide

co3

789

CO₃^--

carbonate

co3--

790

CS₃^--

Carbonotrithioate

cs3--

791

NO₃

Nitrogen trioxide

no3

792

NO₃^-

nitrate anion

no3-

793

SO₃

Sulfur trioxide

so3

794

SO₃^--

Sulfate dianion

so3--

795

SeO₃

selenium trioxide

seo3

796

S₄

Sulfur tetramer

797

TeO₃

Tellurium trioxide

teo3

798

HNO₃

Nitric acid

hno3

799

NH₂NO₂

nitramide

nh2no2

800

C₂H₂CO

cyclopropenone

c2h2co

801

C₃H₂O

Propadienal

c3h2o

802

HCCCHO

2-propynal

hcccho

803

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

804

H₂CO₃

Carbonic acid

h2co3

805

H₂CS₃

thiocarbonic acid

h2cs3

806

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

807

H₂SO₃

Sulfurous acid

h2so3

808

C₂H₃NO

Nitrosoethylene

c2h3no

809

CH₃NCO

methylisocyante

ch3nco

810

HOCH₂CN

cyanomethanol

hoch2cn

811

CH₃COO^-

acetate anion

ch3coo-

812

CH₃NO₂

Methane, nitro-

ch3no2

813

CH₃ONO

Methyl nitrite

ch3ono

814

NH₂COOH

Carbamic acid

nh2cooh

815

H₃BO₃

Boric acid

h3bo3

816

H₃AlO₃

Aluminum hydroxide

h3alo3

817

H₃CO₃⁺

carbonic acid, protonated

h3co3+

818

C₃H₄O

2-Propyn-1-ol

c107197

819

C₃H₄O

allenol

c9000071

820

C₃H₄O

Cyclopropanone

cpone

821

C₃H₄O

Methylketene

c6004440

822

CH₂CHCHO

Acrolein

c3h4o

823

NH₂CONH₂

Urea

urea

824

NH₂CONH₂⁺

Urea cation

urea+

825

NH₂CSNH₂

Thiourea

thiourea

826

C₂H₄O₂

1,3-dioxetane

c2h4o2

827

CH₃COOH

Acetic acid

ch3cooh

828

CH₃OCHO

methyl formate

ch3ocho

829

CHOCH₂OH

hydroxy acetaldehyde

haa

830

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

831

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

832

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

833

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

834

HCOOHH₂O

Formic acid water dimer

hcoohh2o

835

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

836

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

837

CH₃C(OH)=NH

Ethaninidic acid

eia

838

CH₃CHNOH

Acetaldoxime

acetaldoxime

839

CH₃CONH₂

Acetamide

acetamide

840

HCONHCH₃

N-methylformamide

nmfa

841

CH₃CSNH₂

Ethanethioamide

ch3csnh2

842

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

843

H₂NCOHNH₂⁺

urea, protonated

ureah+

844

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

845

C₃H₅OH

Cyclopropanol

cproh

846

C₃H₆O

2-Propen-1-ol

c107186

847

C₃H₆O

Acetone enol

enol

848

C₃H₆O

Oxetane

oxetane

849

C₃H₆O

Propylene oxide

prox

850

CH₃CH₂CHO

Propanal

propanal

851

CH₃COCH₃

Acetone

acetone

852

C₃H₆S

Thietane

thietane

853

C₃H₆S

Thiirane, methyl-

methiirane

854

CH₃CSCH₃

Thioacetone

ch3csch3

855

C₂H₆O₂

1,2-Ethanediol

ethdiol

856

CH₃OOCH₃

dimethylperoxide

dmp

857

CH₃SOCH₃

Dimethyl sulfoxide

dmso

858

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

859

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

860

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

861

HOCH₂CH₂NH₂

monoethanolamine

mea

862

C₃H₇OH

1-Propanol

proh

863

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

864

CH₃OC₂H₅

Ethane, methoxy-

etome

865

C₃H₇SH

1-Propanethiol

prsh

866

CH₃CHSHCH₃

2-Propanethiol

isoprsh

867

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

868

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

869

Li₂F₂

Lithium fluoride dimer

li2f2

870

Na₂F₂

Sodium Fluoride Dimer

na2f2

871

Na₂Cl₂

Disodium dichloride

na2cl2

872

C₂F₂

difluoroacetylene

c2f2

873

C₂Cl₂

dichloroacetylene

c2cl2

874

FNO₂

Nitryl fluoride

fno2

875

FONO

Nitrosyl hypofluorite

fono

876

ClNO₂

Nitryl chloride

clno2

877

N₂F₂

(Z)-Difluorodiazene

n2f2_z

878

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

879

CF₂O

Carbonic difluoride

f2co

880

CCl₂O

Phosgene

cl2co

881

Cl₂CS

Thiophosgene

cl2cs

882

BF₃

Borane, trifluoro-

bf3

883

AlF₃

Aluminum trifluoride

alf3

884

BClF₂

Chlorodifluoroborane

bclf2

885

AlF₂Cl

Aluminum chloride difluoride

alclf2

886

ScF₃

Scandium trifluoride

ScF3

887

AlFCl₂

Aluminum dichloride fluoride

alcl2f

888

BCl₃

Borane, trichloro-

bcl3

889

GaF₃

Gallium trifluoride

gaf3

890

AlCl₃

Aluminum trichloride

alcl3

891

GaCl₃

Gallium trichloride

gacl3

892

BBr₃

Boron tribromide

bbr3

893

AlBr₃

Aluminum Bromide

albr3

894

ClO₃

Chlorine trioxide

clo3

895

ClO₃^-

chlorate anion

clo3-

896

BrO₃^-

Bromate anion

bro3-

897

CF₃

Trifluoromethyl radical

cf3

898

CCl₃

Trichloromethyl radical

ccl3

899

SiCl₃

trichlorosilyl radical

sicl3

900

SiCl₃⁺

trichlorosilyl cation

sicl3+

901

FOOF

Perfluoroperoxide

foof

902

ClO₂F

Chloryl fluoride

clo2f

903

F₂SO

Thionyl Fluoride

f2so

904

ClOOCl

Dichlorine dioxide

cloocl

905

FSSF

Difluorodisulfane

fssf

906

S₂F₂

Thio-thionyl fluoride

s2f2

907

SOCl₂

thionyl chloride

socl2

908

SSCl₂

Thiothionyl chloride

sscl2

909

SeOCl₂

selenium oxychloride

seocl2

910

PF₃

Phosphorus trifluoride

pf3

911

NCl₃

nitrogen trichloride

ncl3

912

AsF₃

Arsenic trifluoride

asf3

913

PCl₃

Phosphorus trichloride

pcl3

914

SbF₃

Antimony Trifluoride

sbf3

915

AsCl₃

Arsenous trichloride

ascl3

916

SbCl₃

Antimony Trichloride

sbcl3

917

PBr₃

Phosphorus tribromide

pbr3

918

AsBr₃

Arsenic tribromide

asbr3

919

NI₃

Nitrogen triiodide

ni3

920

PI₃

Phosphorus triiodide

pi3

921

ClSSCl

Disulfur dichloride

s2cl2

922

ClF₃

Chlorine trifluoride

clf3

923

BrF₃

Bromine trifluoride

brf3

924

IF₃

iodone trifluoride

if3

925

HClO₃

Chloric Acid

hclo3

926

CHF₃

Methane, trifluoro-

chf3

927

CHF₂Cl

difluorochloromethane

chf2cl

928

SiHF₃

trifluorosilane

sihf3

929

CHFCl₂

fluorodichloromethane

chfcl2

930

CDCl₃

trichloromethane-d

cdcl3

931

CHCl₃

Chloroform

chcl3

932

CHBrF₂

Methane, bromodifluoro-

chbrf2

933

SiHCl₃

Trichlorosilane

sihcl3

934

CHFClBr

fluorochlorobromomethane

chfclbr

935

CHF₂I

difluoroiodomethane

chf2i

936

CHBr₂F

dibromofluoromethane

chbr2f

937

CHFClI

fluorochloroiodomethane

chfcli

938

CHCl₂I

dichloroiodomethane

chcl2i

939

CHBr₃

bromoform

chbr3

940

CHI₃

Iodoform

chi3

941

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

942

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

943

C₂H₂F₂

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

c2h2f2e

944

C₂H₂F₂

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

c2h2f2z

945

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

946

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

947

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

948

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

949

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

950

CHClCHCl

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

chclchcle

951

CHClCHCl

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

chclchclz

952

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

953

CHBrCHBr

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

chbrchbre

954

CHBrCHBr

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

chbrchbrz

955

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

956

CH₃COF

Acetyl fluoride

ch3cof

957

CH₃COCl

Acetyl Chloride

ch3cocl

958

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

959

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

960

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

961

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

962

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

963

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

964

CH₂CFCH₃

2-fluoropropene

2fpro

965

CH₂CHCH₂F

Allyl Fluoride

allylf

966

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

967

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

968

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

969

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

970

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

971

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

972

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

973

CH₂FCH₂CH₃

1-Fluoropropane

prf1

974

CH₃CHFCH₃

2-Fluoropropane

prf2

975

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

976

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

977

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

978

B₅H₉

pentaborane9

b5h9

979

C₅H₄

pentatetraene

ptrene

980

C₅H₅^-

cylopentadienyl anion

c5h5-

981

C₅H₆

1,3-Cyclopentadiene

c542927

982

C₅H₆

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

c78808

983

C₅H₆

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

c2004695

984

C₅H₆

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

c1574409

985

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

986

C₅H₆

Cyclopropylacetylene

c6746947

987

C₅H₆

Propellane

propellane

988

C₅H₇

1,3-pentadienyl radical

pdyl

989

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

990

C₅H₈

1,2-Pentadiene

c591957

991

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

992

C₅H₈

1,3-Pentadiene, (E)-

c2004708

993

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

994

C₅H₈

1,4-Pentadiene

c591935

995

C₅H₈

1-pentyne

a1pentyne

996

C₅H₈

2,3-Pentadiene

c591968

997

C₅H₈

Bicyclo[1.1.1]pentane

bcp

998

C₅H₈

Cyclobutane, methylene-

c1120565

999

C₅H₈

Cyclopentene

c142290

1000

C₅H₈

Ethenylcyclopropane

c693867

1001

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

1002

C₅H₁₀

1-Butene, 2-methyl-

c563462

1003

C₅H₁₀

2-Butene, 2-methyl-

c513359

1004

C₅H₁₀

2-Pentene, (E)-

c646048

1005

C₅H₁₀

2-Pentene, (Z)-

c627203

1006

C₅H₁₀

Cyclopentane

c287923

1007

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

1008

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

1009

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

1010

C₅H₁₂

Butane, 2-methyl-

buta2

1011

C₅H₁₂

Pentane

pentane

1012

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

1013

Si(CH₃)₄

tetramethylsilane

tms

1014

N₂O₃

Dinitrogen trioxide

n2o3

1015

C₃H₂N₂

Malononitrile

c3h2n2

1016

CH₂N₄

1H-Tetrazole

1htz

1017

C₃H₃N₂^-

imidizolyl anion

im-

1018

C₂H₃N₃

1H-1,2,4-Triazole

c288880

1019

C₄H₄N^-

pyrrolide anion

c4h4n-

1020

C₃H₄N₂

1H-Pyrazole

1hpyraz

1021

C₃H₄N₂

2H-Imidazole

imid2h

1022

C₃H₄N₂

4H-Imidazole

imid4h

1023

C₄H₅N

(E)-2-Butenenitrile

c627269

1024

C₄H₅N

(Z)-2-Butenenitrile

c1190767

1025

C₄H₅N

2H-pyrrole

pyrrole2

1026

C₄H₅N

3H-pyrrole

pyrrole3

1027

C₄H₅N

Cyclopropanecarbonitrile

c5500210

1028

C₄H₅N

Pyrrole

pyrrole

1029

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

1030

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

1031

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

1032

C₄H₆N⁺

pyrrole, protonated

ppyr

1033

C₃H₆N₂

3-Aminopropionitrile

c151188

1034

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

1035

CH₃CH₂CH₂CN

Butanenitrile

c109740

1036

C₅H₈

Bicyclo[2.1.0]pentane

c185944

1037

C₅H₈

Spiropentane

c157404

1038

C₄H₉N

Cyclobutylamine

cbam

1039

C₄H₉N

Pyrrolidine

pyrrolidine

1040

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

1041

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

1042

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

1043

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

1044

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

1045

NH(C₂H₅)₂

diethylamine

dea

1046

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

1047

C₃O₂

Carbon suboxide

c3o2

1048

B₂O₃

diboron trioxide

b2o3

1049

MgCO₃

Magnesium Carbonate

mgco3

1050

BeCO₃

Beryllium Carbonate

beco3

1051

CaCO₃

Calcium Carbonate

caco3

1052

ONONO

Nitrosyl nitrite

onono

1053

PO₄^---

phosphate

po4---

1054

SO₄^--

sulfate

so4--

1055

HOONO₂

peroxy nitric acid

hoono2

1056

HSO₄^-

bisulfate anion

hso4-

1057

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

1058

C₃H₂O₂

Propiolic acid

c3h2o2

1059

CHOCOOH

oxo acetic acid

oaa

1060

CHOOCHO

diformyl ether

choocho

1061

H₂SO₄

Sulfuric acid

h2so4

1062

H₂SeO₄

Selenic acid

h2seo4

1063

C₃H₃NO

Isoxazole

isox

1064

C₃H₃NO

Oxazole

oxazole

1065

C₃H₃NS

Thiazole

thiazole

1066

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

1067

CH₃NO₃

Methyl nitrate

ch3no3

1068

H₃PO₄

Phosphoric Acid

h3po4

1069

C₄H₄O

Furan

furan

1070

C₄H₄O⁺

Furan cation

furan+

1071

CH₃COCCH

3-butyn-2-one

c1423605

1072

C₄H₄S

Thiophene

furans

1073

C₄H₄Se

selenophene

c4h4se

1074

C₃H₄O₂

β–Propiolactone

beta

1075

C₃H₄O₂

2-Propenoic acid

propenoic2

1076

C₃H₄O₂

Methyl glyoxal

megly

1077

C₃H₄O₂

propanedial

1078

C₃H₄O₂

propenalol

1079

HOCHCCHOH

allenediol

aldiol

1080

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

1081

C₂H₄O₃

trioxolane124

triox

1082

HOCH₂COOH

Hydroxyacetic acid

hac

1083

CH₂CHCONH₂

Acrylamide

c79061

1084

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

1085

CH₅N₃S

Hydrazinecarbothioamide

c79196

1086

H₂NCH₂COOH

Glycine

glycine

1087

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

1088

C₄H₆O

cis-2-butenal

butenal2c

1089

C₄H₆O

Cyclobutanone

cbutone

1090

C₄H₆O

Furan, 2,3-dihydro-

furan23h

1091

C₄H₆O

Furan, 2,5-dihydro-

furan25h

1092

CH₂CHOCHCH₂

Vinyl ether

vinylether

1093

CHOCHCHCH₃

2-Butenal

butenal2

1094

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

1095

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

1096

CH₂CHSCHCH₂

Divinyl sulfide

divis

1097

C₂H₆N₂O

Urea, methyl-

c598505

1098

C₃H₆O₂

1,3-Dioxolane

dioxolane

1099

CH₃CH₂COOH

Propanoic Acid

propanoic

1100

CH₃COOCH₃

methyl acetate

aame

1101

HCOOC₂H₅

Ethyl formate

faee

1102

C₂H₆O₂S

Dimethyl sulfone

c67710

1103

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

1104

C₃H₇NO

dimethylformamide

dmf

1105

C₃H₇NO

Propanamide

propanam

1106

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

1107

C₄H₈O

Cyclobutanol

c2919235

1108

C₄H₈O

Furan, tetrahydro-

thf

1109

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

1110

CH₃COCH₂CH₃

2-Butanone

buta2one

1111

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

1112

CHOCH₂CH₂CH₃

Butanal

butanal

1113

C₄H₈S

Thiophene, tetrahydro-

tht

1114

C₃H₈O₂

1,3-Propanediol

c504632

1115

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

1116

C₃H₈O₂

Methane, dimethoxy-

c109875

1117

C₃H₈O₂

Propylene glycol

c57556

1118

C₃H₈S₂

1,3-Propanedithiol

c109808

1119

C₄H₁₀O

1-Butanol

butanol1

1120

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

1121

C₄H₁₀O

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

butanol2

1122

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

1123

C₄H₁₀O

Ethoxy ethane

etoet

1124

C₄H₁₀O

Methyl propyl ether

meopr

1125

C₄H₁₀O

Propane, 2-methoxy-

c598538

1126

C₄H₁₀O⁺

1-Butanol cation

butanol1+

1127

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

1128

C₂H₅SC₂H₅

Diethyl sulfide

etset

1129

C₄H₉SH

1-Butanethiol

bush

1130

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

1131

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

1132

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

1133

FNO₃

Fluorine nitrate

fno3

1134

ClONO₂

Chlorine nitrate

clono2

1135

BrONO₂

Bromine nitrate

brono2

1136

TiCl₄

Titanium tetrachloride

ticl4

1137

ClO₄^-

perchlorate anion

clo4-

1138

BF₄^-

tetrafluoroboron anion

bf4-

1139

ClFO₃

Perchloryl fluoride

clfo3

1140

SO₂F₂

Sulfuryl fluoride

so2f2

1141

SO₂Cl₂

Sulfuryl chloride

so2cl2

1142

F₃NO

Nitrogen trifluoride oxide

f3no

1143

F₃PO

Phosphoryl fluoride

pf3o

1144

Cl₃PO

Phosphoryl chloride

pcl3o

1145

CF₄

Carbon tetrafluoride

cf4

1146

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

1147

SiF₄

Silicon tetrafluoride

sif4

1148

CF₂Cl₂

difluorodichloromethane

cf2cl2

1149

TiF₄

Titanium tetrafluoride

tif4

1150

CFCl₃

Trichloromonofluoromethane

cfcl3

1151

CF₃Br

Bromotrifluoromethane

cf3br

1152

GeF₄

Germanium tetrafluoride

gef4

1153

CCl₄

Carbon tetrachloride

ccl4

1154

CCl₄⁺

Carbon tetrachloride cation

ccl4+

1155

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

1156

SiCl₄

Silane, tetrachloro-

sicl4

1157

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

1158

CF₃I

trifluoroiodomethane

cf3i

1159

CBrCl₃

Methane, bromotrichloro-

cbrcl3

1160

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

1161

GeCl₄

Germanium Tetrachloride

gecl4

1162

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

1163

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

1164

CCl₃I

trichloroiodomethane

ccl3i

1165

CFBr₃

fluorotribromomethane

cfbr3

1166

CFClBrI

fluorochlorobromoiodomethane

cfclbri

1167

CBr₃Cl

tribromochloromethane

cbr3cl

1168

CF₂I₂

difluorodiiodomethane

cf2i2

1169

CBr₄

Carbon tetrabromide

cbr4

1170

CCl₂I₂

dichlorodiiodomethane

ccl2i2

1171

SiBr₄

Silicon tetrabromide

sibr4

1172

CBr₃I

tribromoiododmethane

cbr3i

1173

GeBr₄

Germanium tetrabromide

gebr4

1174

CI₄

tetraiodomethane

ci4

1175

SiI₄

silicon tetraiodide

sii4

1176

ClOF₃

Chlorine trifluoride oxide

clof3

1177

SF₄

Sulfur tetrafluoride

sf4

1178

SeF₄

Selenium tetrafluoride

sef4

1179

SCl₄

Sulfur tetrachloride

scl4

1180

C₂HF₃

Trifluoroethylene

c2hf3

1181

CHClCCl₂

Trichloroethylene

chclccl2

1182

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

1183

HClO₄

perchloric acid

hclo4

1184

HSO₃F

Fluorosulfonic acid

hso3f

1185

CF₃OH

trifluoromethanol

cf3oh

1186

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

1187

CHClCCHCl

1,3-dichloroallene

chclcchcl

1188

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

1189

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

1190

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

1191

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

1192

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

1193

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

1194

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

1195

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

1196

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

1197

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

1198

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

1199

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

1200

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

1201

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

1202

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

1203

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

1204

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

1205

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

1206

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

1207

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

1208

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

1209

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

1210

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

1211

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

1212

CH₃CClCHCH₃

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

bute2cl2e

1213

CH₃CClCHCH₃

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

bute2cl2z

1214

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

1215

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

1216

C₄H₉F

1-fluorobutane

butaf1

1217

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

1218

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

1219

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

1220

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

1221

C₂H₂N₂O

Furazan

furazan

1222

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

1223

NH₃BF₃

Amminetrifluoroboron

nh3bf3

1224

C₆H₂

hexatriyne

c6h2

1225

C₆H₄

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

c6h4e

1226

C₆H₄

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

c6h4z

1227

C₆H₄

Benzyne

benzyne

1228

C₆H₅

phenyl

1229

C₆H₅^-

phenyl anion

phenyl-

1230

C₆H₆

Prismane

prismane

1231

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1232

C₆H₆

2,4-Hexadiyne

hexadiyne

1233

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1234

C₆H₆

Benzene

benzene

1235

C₆H₆

Benzvalene

1236

C₆H₆

Dewar Benzene

dewar

1237

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1238

C₆H₆

Trimethylenecycopropane

tmcp

1239

C₆H₆⁺

Benzene cation

c6h6+

1240

C₆H₇⁺

benzene, protonated

c6h7+

1241

C₆H₈

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

c821078

1242

C₆H₈

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

hexatri135

1243

C₆H₈

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

hetr234c

1244

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1245

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1246

C₆H₈

3-Methylenecyclopentene

c930267

1247

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1248

C₆H₈

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

c30830207

1249

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1250

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1251

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1252

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1253

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1254

C₆H₁₀

1,5-Hexadiene

c592427

1255

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1256

C₆H₁₀

1-Hexyne

hexyne1

1257

C₆H₁₀

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

hexdi24ee

1258

C₆H₁₀

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

hexdi24ez

1259

C₆H₁₀

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

hexdi24zz

1260

C₆H₁₀

2-Hexyne

c764352

1261

C₆H₁₀

3-Hexyne

hexyne3

1262

C₆H₁₀

cyclohexene

1263

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1264

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1265

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1266

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1267

C₆H₁₂

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

dmcb12t

1268

C₆H₁₂

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

dmcb13t

1269

C₆H₁₂

(E)-2-Hexene

e2hexene

1270

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1271

C₆H₁₂

(E)-hex-3-ene

e3hexene

1272

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1273

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1274

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1275

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1276

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1277

C₆H₁₂

3-methylenepentane

c760214

1278

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1279

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1280

C₆H₁₂

Cyclohexane

cyclohexane

1281

C₆H₁₂

Cyclopentane, methyl-

c96377

1282

C₆H₁₂

Ethylcyclobutane

c4806615

1283

C₆H₁₂

hex-1-ene

hexene1

1284

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1285

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1286

C₆H₁₄

Hexane

hexane

1287

C₆H₁₄

Pentane, 2-methyl-

penta2

1288

C₆H₁₄

Pentane, 3-methyl-

penta3

1289

C₄N₂

2-Butynedinitrile

c4n2

1290

N₃P₃

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

n3p3

1291

C₄H₂N₂

Fumaronitrile

c4h2n2

1292

C₂H₂N₄

sym-tetrazine

ttz

1293

C₃H₃N₃

1,3,5-Triazine

triazine135

1294

CH₃N₅

5-Aminotetrazole

c4418615

1295

C₄H₄N₂

1,3-Diazine

diazine13

1296

C₄H₄N₂

Pyrazine

pyrazine

1297

C₄H₄N₂

Pyridazine

pyridazine

1298

C₄H₄N₂

Succinonitrile

c110612

1299

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1300

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1301

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1302

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1303

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1304

C₅H₅N

Pyridine

pyridine

1305

B₃N₃H₆

borazine

1306

C₆H₆

Fulvene

fulvene

1307

C₅H₆N⁺

Pyridinium

c5h6n

1308

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1309

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1310

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1311

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1312

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1313

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1314

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1315

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1316

C₅H₉N

Pentanenitrile

c110598

1317

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1318

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1319

C₅H₁₁N

Cyclopentanamine

cypentam

1320

C₅H₁₁N

Piperidine

piper

1321

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1322

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1323

Li₂CO₃

Lithium Carbonate

li2co3

1324

Na₂CO₃

Sodium Carbonate

na2co3

1325

C₂O₄^--

oxalate anion

c2o4

1326

MgSO₄

Magnesium Sulfate

mgso4

1327

N₂O₄

Dinitrogen tetroxide

n2o4

1328

C₃H₂O₃

vinylene carbonate

vica

1329

C₂H₂O₄

Oxalic Acid

oxalic

1330

C₂H₃NO₃

Oxamic acid

oxamic

1331

C₄H₄O₂

2(5H)-Furanone

furanone

1332

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1333

C₂H₄N₂O₂

Oxalamide

oxalamide

1334

C₂H₄N₂S₂

Ethanedithioamide

c79403

1335

C₂H₄CO₃

Ethylene carbonate

etco3

1336

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1337

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1338

C₂H₄O₄

Formic acid dimer

fadimer

1339

C₄H₅NO

3-Methylisoxazole

isox3m

1340

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1341

C₄H₅NS

4-Methylthiazole

c693958

1342

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1343

C₅H₆O

2H-Pyran

pyran2

1344

C₅H₆O

2-methylfuran

furan2m

1345

C₅H₆O

3-Methylfuran

furan3m

1346

C₅H₆O

Pentadienal

pdal

1347

C₅H₆S

Thiophene, 2-methyl-

c554143

1348

C₅H₆S

Thiophene, 3-methyl-

c616444

1349

C₄H₆O₂

γ–Butyrolactone

c96480

1350

C₄H₆O₂

2,3-Butanedione

c431038

1351

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1352

C₄H₆O₂

Crotonic Acid

crot

1353

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1354

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1355

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1356

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1357

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1358

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1359

C₄H₆OS

Vinyl sulfoxide

c1115157

1360

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1361

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1362

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1363

C₃H₆O₃

1,3,5-Trioxane

trioxane

1364

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1365

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1366

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1367

C₄H₇NO

2-Pyrrolidinone

c616455

1368

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1369

C₄H₇NO

Methacrylamide

c79390

1370

C₄H₇NO

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

c1120645

1371

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1372

C₃H₇ONO

Propyl nitrite

prono

1373

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1374

CH₃CH(NH₂)COOH

Alanine

alanine

1375

CH₃NHCH₂COOH

Sarcosine

sarcosine

1376

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1377

NH₂COOC₂H₅

Urethane

urethane

1378

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1379

C₅H₈O

Cyclopentanone

c120923

1380

C₅H₈O

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

c1487156

1381

C₅H₈O

Methyl cyclopropyl ketone

c765435

1382

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1383

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1384

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1385

C₄H₈O₂

1,3-Dioxane

dioxan13

1386

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1387

C₄H₈O₂

1,4-Dioxane

dioxan14

1388

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1389

C₄H₈O₂

Ethyl acetate

c141786

1390

C₄H₈OS

s-Ethyl thioacetate

c625605

1391

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1392

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1393

C₄H₉NO

Butanamide

c541355

1394

C₄H₉NO

Propanamide, 2-methyl-

c563837

1395

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1396

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1397

C₅H₁₀O

2-methylbutyraldehyde

2meba

1398

C₅H₁₀O

2-Pentanone

mpk

1399

C₅H₁₀O

3-Pentanone

dek

1400

C₅H₁₀O

Cyclopentanol

c96413

1401

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1402

C₅H₁₀O

Pentanal

pal

1403

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1404

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1405

C₅H₁₀S

Cyclopentanethiol

c1679078

1406

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1407

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1408

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1409

C₄H₁₀O₂

1,3-Butanediol

budiol13

1410

C₄H₁₀O₂

1,4-Butanediol

budiol14

1411

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1412

C₄H₁₀OS

Diethyl sulfoxide

c70291

1413

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1414

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1415

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1416

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1417

C₅H₁₂O

1-Pentanol

pentanol1

1418

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1419

C₅H₁₂O

2-Pentanol

peol2

1420

C₅H₁₂O

3-Pentanol

pentan3ol

1421

C₅H₁₂O

Butane, 1-methoxy-

meobu

1422

C₅H₁₂O

Propane, 1-ethoxy-

proet

1423

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1424

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1425

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1426

C₅H₁₂S

1-Pentanethiol

c110667

1427

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1428

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1429

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1430

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1431

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1432

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1433

C₅H₁₂S

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

c6163640

1434

C₄F₂

difluorobutadiyne

c4f2

1435

ClCOClCO

Oxalyl chloride

oxcl

1436

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1437

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1438

B₂F₄

Diboron tetrafluoride

b2f4

1439

B₂Cl₄

Diboron tetrachloride

b2cl4

1440

C₂F₄

Tetrafluoroethylene

c2f4

1441

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1442

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1443

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1444

CFClCClF

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

cfclcclf

1445

CFClCFCl

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

cfclcfcl

1446

C₂FCl₃

fluorotrichloroethene

c2fcl3

1447

C₂Cl₄

Tetrachloroethylene

c2cl4

1448

C₂Br₄

tetrabromoethene

c2br4

1449

CF₃OF

Trifluoromethylhypofluorite

cf3of

1450

SiF₅^-

silicon pentafluoride anion

sif5-

1451

SOF₄

Sulfur tetrafluoride oxide

sof4

1452

PF₅

Phosphorus pentafluoride

pf5

1453

AsF₅

Arsenic pentafluoride

asf5

1454

PCl₅

Phosphorus pentachloride

pcl5

1455

SF₅⁺

pentafluoro sulfur cation

sf5+

1456

SbCl₅

Antimony pentachloride

sbcl5

1457

BrF₅

bromine pentafluoride

brf5

1458

ClF₅

chlorinepentafluoride

clf5

1459

IF₅

pentafluoroiodine

if5

1460

CF₃CHO

trifluoroacetaldehyde

cf3cho

1461

CHFClCHClF

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

chfclchclf

1462

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1463

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1464

CHFClCHFCl

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

chfclchfcl

1465

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1466

CHCl₂CHCl₂

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

chcl2chcl2

1467

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

1468

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1469

CF₃COOH

trifluoroacetic acid

cf3cooh

1470

C₄H₃ClO

Furan, 2-chloro

fur2cl

1471

C₄H₃ClO

Furan,3-chloro

fur3cl

1472

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1473

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1474

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1475

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1476

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1477

C₄H₈Cl₂

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

c2211678

1478

C₄H₈Cl₂

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

c4028562

1479

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1480

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1481

C₄H₈O₂

Butanoic acid

bua

1482

C₆H₅CH₂

benzyl radical

benzyl

1483

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1484

C₆H₅CH₃

toluene

1485

C₇H₈

cycloheptatriene

cht

1486

C₇H₈

Norbornadiene

norbor

1487

C₇H₈

Quadricyclane

qucy

1488

C₇H₁₂

Norbornane

nor

1489

C₇H₁₄

cycloheptane

c7h14

1490

C₇H₁₆

2-methylhexane

2mhex

1491

C₇H₁₆

3-methylhexane

hex3m

1492

C₇H₁₆

heptane

1493

CH(CN)₃

tricyanomethane

mecn3

1494

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1495

C₆H₇N

2-Methylpyridine

1496

C₆H₅NH₂

aniline

1497

C₆H₁₃N

2-Methylpiperidine

pip2m

1498

C₆H₁₃N

cyclohexanamine

cham

1499

C₆H₁₅N

triethylamine

tea

1500

N₂O₅

Dinitrogen pentoxide

n2o5

1501

C₄H₂O₃

Maleic Anhydride

malan

1502

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1503

C₅H₄O₂

furfural

1504

C₅H₅NO

2(1H)-Pyridinone

c72762006

1505

C₅H₅NO

2(3H)-Pyridinone

c9000048

1506

C₅H₅NO

2(5H)-Pyridinone

c9000037

1507

C₅H₅NO

2-Pyridinol

c109104

1508

C₅H₅NO

3(2H)-Pyridinone

c9000004

1509

C₅H₅NO

3(4H)-Pyridinone

c9000026

1510

C₅H₅NO

3(6H)-Pyridinone

c9000015

1511

C₅H₅NO

3-Pyridinol

c109002

1512

C₅H₅NO

4(1H)-Pryidinone

c9000060

1513

C₅H₅NO

4(3H)-Pryidinone

c9000059

1514

C₅H₅NO

4-Pyridinol

c626642

1515

C₆H₅OH

phenol

1516

C₆H₆O

2,4-Cyclohexadienone

c24599573

1517

C₆H₆O

2,5-Cyclohexadienone

c5664335

1518

C₆H₅SH

Benzenethiol

phsh

1519

HO₂CCHNH₂CH₂OH

Serine

serine

1520

C₅H₈O₂

Acetylacetone

acac

1521

C₄H₈O₂S

Sulfolane

sulfolane

1522

C₇H₁₀

Norbornene

norbornene

1523

CH(C₂H₃)₃

trivinyl methane

tvm

1524

C₆H₁₀O

cyclohexanone

chexo

1525

C₆H₁₂O

hexanal

c6h12o

1526

C₆H₁₂O

Oxepane

oxepane

1527

C₃H₇OC₃H₇

di-n-propyl ether

propr

1528

F₂CCCF₂

tetrafluoroallene

pfa

1529

CF₃COO^-

trifluoro acetate anion

cf3coo-

1530

CF₃COF

trifluoroacetyl fluoride

cf3cof

1531

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1532

PF₆^-

Hexafluorophosphate ion

pf6-

1533

SF₆

Sulfur Hexafluoride

sf6

1534

SeF₆

Selenium hexafluoride

sef6

1535

SF₅Cl

sulfur chloropentafluoride

sf5cl

1536

CF₃CHF₂

pentafluoroethane

cf3chf2

1537

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1538

CF₃CHCl₂

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

cf3chcl2

1539

CHCl₂CClF₂

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

chcl2cclf2

1540

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1541

C₆H₅F

Fluorobenzene

bzf

1542

C₆H₅Cl

chlorobenzene

bzcl

1543

C₆H₅Br

bromobenzene

bzbr

1544

C₈H₆

Calicene

calicene

1545

C₆H₅CCH

phenylacetylene

phac

1546

C₈H₆

benzocyclobutadiene

bcbd

1547

C₈H₆

Pentalene

pentalene

1548

C₆H₅CHCH₂

Styrene

styrene

1549

C₈H₈

cubane

1550

C₈H₈

cyclooctatetraene

cot

1551

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1552

CH₃C₆H₄CH₃

meta-xylene

mxylene

1553

CH₃C₆H₄CH₃

paraxylene

pxylene

1554

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1555

C₈H₁₆

cyclooctane

cyclooct

1556

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1557

C₈H₁₈

Octane

c8h18

1558

C₆H₅CN

phenyl cyanide

phcn

1559

C₆H₁₂N₂

Triethylenediamine

ted

1560

C₄O₄^--

squarate dianion

c4o4--

1561

S₄N₄

Tetrasulfur tetranitride

s4n4

1562

S₈

Octasulfur

1563

C₆H₄O₂

parabenzoquinone

pbq

1564

C₄H₄N₂O₂

Uracil

uracil

1565

C₆H₅OCH₃

Anisole

anisole

1566

C₅H₉NO₂

Proline

proline

1567

C₆H₁₂O₂

Methyl pivalate

c598981

1568

C₆H₁₂O₂

Hexanoic acid

hexa

1569

C₄F₄

tetrafluorcyclobutadiene

c4f4

1570

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1571

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1572

CF₂ClCFCl₂

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

cf2clcfcl2

1573

CF₃CCl₃

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

cf3ccl3

1574

C₂F₆

hexafluoroethane

c2f6

1575

C₂Cl₆

hexachloroethane

c2cl6

1576

IF₇

Iodine heptafluoride

if7

1577

C₆H₄F₂

metadifluorobenzene

mdfb

1578

C₆H₄F₂

orthodifluorobenzene

odfb

1579

C₆H₄F₂

1,4-difluorobenzene

pdfb

1580

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1581

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1582

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1583

C₆H₅NO

nitrosobenzene

bzno

1584

C₉H₈

Indene

indene

1585

C₉H₈

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

snt

1586

C₉H₁₂

n-propyl benzene

prbz

1587

C₉H₂₀

Nonane

nonane

1588

C(CN)₄

tetracyanomethane

c5n4

1589

C₅H₄N₄

purine

1590

C₈H₇N

Indole

indole

1591

C₃H₃N₃O₃

cyanuric acid

cyanuric

1592

C₆H₅NO₂

Nitrobenzene

c6h5no2

1593

C₆H₅COOH

benzoic acid

benzo

1594

CH₃COC₆H₅

acetophenone

acph

1595

C₃Cl₃N₃

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

c3cl3n3

1596

C₃F₆

hexafluoropropene

c3f6

1597

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1598

C₈H₁₈O

1-Octanol

octanol

1599

C₁₀H₈

Azulene

azu

1600

C₁₀H₈

naphthalene

naph

1601

C₁₀H₁₀

bullvalene

bullv

1602

C₁₀H₁₆

adamantane

1603

C₆N₄

Tetracyanoethylene

tcne

1604

C₁₀H₂₂

Decane

decane

1605

C₄F₆

perfluorobutadiene

c4f6

1606

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1607

C₃F₈

perfluoropropane

c3f8

1608

Fe(CO)₅

Iron pentacarbonyl

ipc

1609

Fe(C₅H₅)₂

ferrocene

fecp2

1610

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1611

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1612

C₁₂H₈

Acenaphthylene

acenaph

1613

C₁₂H₈

biphenylene

biph

1614

C₁₂H₁₀

biphenyl

1615

C₁₂H₁₀

Heptalene

heptalene

1616

C₆H₁₂O₆

Inositol

inositol

1617

C₆F₆

hexafluorobenzene

c6f6

1618

S₂F₁₀

disulphur decafluoride

s2f10

1619

C₁₃H₁₀

Fluorene

fluorene

1620

C₁₄H₁₀

Anthracene

anth

1621

C₁₄H₁₀

Phenanthrene

phenanthrene

1622

C₁₄H₁₄

Bibenzyl

bibenzyl

1623

C₁₂H₁₀N₂

azobenzene

1624

C₆H₅COC₆H₅

benzophenone

1625

C₁₆H₁₀

Pyrene

pyrene

1626

C₁₈H₁₂

Tetracene

tetracene

1627

C₁₉H₁₆

Triphenylmethane

tpm

1628

C₂₄H₁₂

Coronene

coronene

1629

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