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 CCSD(T)=FULL /aug-cc-pVQZ

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	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	¹S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH^-	lithium hydride anion	²Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	NaH^-	sodium hydride anion	²Σ	C_∞v
22	NaH⁺	sodium hydride cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be^-	Beryllium atom anion	²P	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	BeH^-	berylium monohydride anion	¹Σ	C_∞v
31	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	TiH	Titanium monohydride	⁴Φ	C_∞v
34	ZnH⁺	Zinc, protonated
35	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
36	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
37	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
38	BeH₂⁺	Beryllium dihydride cation
39	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
40	B	Boron atom	²P	K_h
41	B	Boron atom	⁴P	K_h
42	B^-	Boron atom anion	³P	K_h
43	B⁺	Boron atom cation	¹S	K_h
44	Al	Aluminum atom	²P	K_h
45	Al^-	Aluminum atom anion	³P	K_h
46	Al⁺	Aluminum atom cation	¹S	K_h
47	Sc	Scandium atom	²D	K_h
48	Sc⁺	Scandium cation	³D	K_h
49	Ga	Gallium atom	²P
50	Ga^-	Gallium atom anion	³P	O_h
51	Ga⁺	Gallium atom cation	¹S
52	BH	Boron monohydride	¹Σ	C_∞v
53	BH	Boron monohydride	³Π	C_∞v
54	BH^-	boron monohydride anion	²Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	BH⁺	boron monohydride cation	²Σ	C_∞v
57	AlH^-	aluminum monohydride anion	²Π	C_∞v
58	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
59	ScH	Scandium monohydride	¹Σ	C_∞v
60	GaH	Gallium monohydride	¹Σ	C_∞v
61	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
62	BH₂^-	boron dihydride anion	³B₁	C_2v
63	BH₂^-	boron dihydride anion	¹A₁	C_2v
64	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
65	BH₃	boron trihydride	¹A₁^'	D_3h
66	BH₃⁺	boron trihydride cation	²B₂	C_2v
67	BH₃⁺	boron trihydride cation		C_2v
68	AlH₃	aluminum trihydride	¹A₁^'	D_3h
69	AlH₃^-	aluminum trihydride anion		C_3v
70	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
71	ScH₃	Scandium trihydride	¹A₁^'	D_3h
72	ScH₃	Scandium trihydride	¹A₁	C_3v
73	GaH₃	Gallium trihydride	¹A₁^'	D_3h
74	BH₄	borohydride	²B₂	C_2v
75	BH₄^-	borohydride anion	¹A₁	T_d
76	C	Carbon atom	³P₀	K_h
77	C	Carbon atom	³P₁	K_h
78	C^-	Carbon atom anion	⁴S	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ge	Germanium atom	³P	K_h
86	Ge^-	Germanium anion	⁴S	K_h
87	Ge⁺	Germanium cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	CH^-	methylidyne anion	³Σ	C_∞v
90	CH⁺	Methylidyne cation	¹Σ	C_∞v
91	SiH	Silylidyne	²Π	C_∞v
92	SiH^-	silicon monohydride anion	³Σ	C_∞v
93	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
94	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
95	CH₂	Methylene	³Σ_G	D_∞h
96	CH₂	Methylene	¹A₁	C_2v
97	CH₂^-	methylene anion	²B₁	C_2v
98	CH₂⁺	methylene cation	²A₁	C_2v
99	CH₂⁺	methylene cation	²Π	D_∞h
100	SiH₂	silicon dihydride	¹A₁	C_2v
101	SiH₂	silicon dihydride	³B₁	C_2v
102	GeH₂^-	germylene anion	²B₁	C_2v
103	CH₃	Methyl radical	²A₁	D_3h
104	CH₃^-	methyl anion	¹A₁	C_3v
105	CH₃⁺	methyl cation	¹A₁^'	D_3h
106	SiH₃	Silyl radical	²A₁	C_3v
107	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
108	GeH₃	Germyl radical	²A₁	C_3v
109	GeH₃⁺	germyl cation	¹A₁^'	D_3h
110	CD₄	methane-d4	¹A₁	T_d
111	CH₂D₂	methane-d2	¹A₁	C_2v
112	CH₃D	methane-d	¹A₁	C_3v
113	CH₄	Methane	¹A₁	T_d
114	CHD₃	methane-d3	¹A₁	C_3v
115	SiH₂D₂	silane-d2
116	SiH₄	Silane	¹A₁	T_d
117	GeH₄	Germane	¹A₁	T_d
118	SiH₅⁺	Silane, protonated
119	N	Nitrogen atom	⁴S	K_h
120	N	Nitrogen atom	²D	K_h
121	N^-	Nitrogen atom anion	³S	K_h
122	N⁺	Nitrogen atom cation	³P	K_h
123	P	Phosphorus atom	⁴S	K_h
124	P^-	Phosphorus atom anion	³P	K_h
125	P⁺	Phosphorus atom cation	³P	K_h
126	V	Vanadium atom	⁴F	K_h
127	V⁺	Vanadium atom cation	⁵D	K_h
128	As	Arsenic atomic	⁴S	K_h
129	As^-	Arsenic anion	³P	K_h
130	As⁺	Arsenic cation	³P	K_h
131	NH	Imidogen	¹Σ⁺	C_∞v
132	NH^-	Imidogen anion	²Π	C_∞v
133	NH⁺	imidogen cation	²Π	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	PH	phosphorus monohydride	¹Δ	C_∞v
136	AsH	Arsenic monohydride	³Σ	C_∞v
137	AsH	Arsenic monohydride	¹Σ	C_∞v
138	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
139	NH₂	Amino radical	²B₁	C_2v
140	NH₂⁺	Amino cation	³B₁	C_2v
141	NH₂⁺	Amino cation	¹A₁	C_2v
142	AsH₂	Arsenic dihydride	²A₁	C_2v
143	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
144	NH₃	Ammonia	¹A₁	C_3v
145	NH₃^-	Ammonia anion	²A₁	C_3v
146	NH₃⁺	ammonia cation	²A₂^"	D_3h
147	PH₃	Phosphine	¹A₁	C_3v
148	PH₃⁺	Phosphine cation	²A₁	C_3v
149	AsH₃⁺	Arsine cation	²A₁	C_3v
150	AsH₄⁺	Arsonium
151	NH₄	Ammonium radical
152	NH₄⁺	ammonium cation	¹A₁	T_d
153	PH₄	Phosphoranyl radical
154	O	Oxygen atom	³S	K_h
155	O^-	Oxygen atom anion	²P	K_h
156	O⁺	Oxygen atom cation	⁴S	K_h
157	S	Sulfur atom	³P	K_h
158	S	Sulfur atom
159	S^-	Sulfur atom anion	²P	K_h
160	S⁺	Sulfur atom cation	⁴S	K_h
161	Se	Selenium atom	³P	K_h
162	Se^-	Selenium atom anion	²P	K_h
163	Se⁺	Selenium atom cation	⁴S	K_h
164	OH	Hydroxyl radical	²Π	C_∞v
165	OH^-	hydroxide anion	¹Σ	C_∞v
166	OH⁺	hydoxyl cation	³Σ	C_∞v
167	OH⁺	hydoxyl cation	¹Σ	C_∞v
168	HS	Mercapto radical	²Π	C_∞v
169	HS^-	mercapto anion	¹Σ	C_∞v
170	HS⁺	sulfur monohydride cation	³Σ	C_∞v
171	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
172	HSe^-	selenium monohydride anion	¹Σ	C_∞v
173	HSe⁺	selenium monohydride cation	³Σ	C_∞v
174	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
175	H₂O	Water	¹A₁	C_2v
176	H₂O^-	water anion	²A₁	C_2v
177	H₂O^-	water anion	²A^'	C_s
178	H₂O⁺	water cation	²B₁	C_2v
179	HDO	Water-d1	¹A₁	C_2v
180	H₂S	Hydrogen sulfide	¹A₁	C_2v
181	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
182	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
183	H₂Se	Hydrogen selenide	¹A₁	C_2v
184	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
185	H₃O⁺	hydronium cation	¹A₁	C_3v
186	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
187	F	Fluorine atom	²P	K_h
188	F^-	Fluorine atom anion	¹S	K_h
189	F⁺	Fluorine atom cation	³S	K_h
190	F⁺	Fluorine atom cation	¹D	K_h
191	Cl	Chlorine atom	²P	K_h
192	Cl^-	Chlorine atom anion	¹S	K_h
193	Cl⁺	Chlorine atom cation	³P	K_h
194	Cl⁺	Chlorine atom cation	¹D	K_h
195	Br	Bromine atom	²P	K_h
196	Br^-	Bromine atom anion	¹S	K_h
197	Br⁺	Bromine atom cation	³P	K_h
198	DF	Hydrofluoric acid-d	¹Σ	C_∞v
199	HF	Hydrogen fluoride	¹Σ	C_∞v
200	HF^-	hydrogen fluoride anion	²Σ	C_∞v
201	HF⁺	hydrogen fluoride cation	²Π	C_∞v
202	HCl	Hydrogen chloride	¹Σ	C_∞v
203	HCl⁺	hydrogen chloride cation	²Π	C_∞v
204	HBr	hydrogen bromide	¹Σ	C_∞v
205	HBr^-	hydrogen bromide anion	²Σ	C_∞v
206	HBr⁺	hydrogen bromide cation	²Π	C_∞v
207	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
208	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
209	Ne	Neon atom	¹S	K_h
210	Ne	Neon atom
211	Ne^-	Neon atom anion	²S	K_h
212	Ne⁺	Neon atom cation	²P	K_h
213	Ar	Argon atom	¹S	K_h
214	Ar^-	Argon atom anion	²S	K_h
215	Ar⁺	Argon atom cation	²P	K_h
216	Kr	Krypton atom	¹S	K_h
217	Kr⁺	Krypton cation	²P	K_h
218	HeLi⁺	Helium Lithium cation
219	NeH	neon hydrogen	²Σ	C_∞v
220	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
221	ArH⁺	Argon hydride cation	¹Σ	C_∞v
222	KrH⁺	Protonated Krypton	¹Σ	C_∞v
223	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
224	Li₂	Lithium diatomic	¹Σ_g	D_∞v
225	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
226	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
227	NaLi	lithium sodium	¹Σ	C_∞v
228	Na₂	Sodium diatomic	¹Σ_g	D_∞h
229	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
230	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
231	LiBe	Lithium Beryllium	²Σ	C_∞v
232	LiMg	Lithium magnesium	²Σ	C_∞v
233	NaBe	Sodium Beryllium	²Σ	C_∞v
234	NaMg	Sodium Magnesium	²Σ	C_∞v
235	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
236	Be₂	Beryllium diatomic	³Π_g	D_∞h
237	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
238	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
239	BeMg	Beryllium Magnesium	¹Σ	C_∞v
240	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
241	LiB	Lithium boride	³Π	C_∞v
242	LiAl	Lithium Aluminum
243	NaAl	Sodium aluminum	¹Σ	C_∞v
244	BeB	Beryllium monoboride	²Π	C_∞v
245	B₂	Boron diatomic	³Σ_g	D_∞h
246	B₂	Boron diatomic	¹Σ_g	D_∞h
247	B₂	Boron diatomic	⁵Σ_u	D_∞h
248	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
249	B₂⁺	Boron diatomic cation	²Π	D_∞h
250	BAl	Boron Aluminum	³Σ	C_∞v
251	BGa	Boron Gallium	³Σ	C_∞v
252	AlGa	Aluminum Gallium	³Σ	C_∞v
253	AlGa	Aluminum Gallium	¹Σ	C_∞v
254	Ga₂	Gallium diatomic	³P_iu
255	HBBH	Diborane(2)	³Σ_G	D_∞h
256	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
257	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
258	B₂H₆	Diborane	¹A_g	D_2h
259	B₂H₆⁺	Diborane cation
260	Al₂H₆	dialane	¹A_G	D_2h
261	Ga₂H₆	digallane	¹A_G	D_2h
262	LiC	Lithium Carbide	⁴Σ	C_∞v
263	BeC	Beryllium Carbide	³Σ^-	C_∞v
264	BeC	Beryllium Carbide
265	BC	boron monocarbide	⁴Σ^-	C_∞v
266	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
267	BC⁺	boron monocarbide cation	¹Σ	C_∞v
268	AlC	Aluminum carbide	⁴Σ	C_∞v
269	BSi	Boron silicide	⁴Σ	C_∞v
270	BSi	Boron silicide	²Σ	C_∞v
271	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
272	C₂	Carbon diatomic	³Σ_g^-
273	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
274	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
275	C₂⁺	carbon diatomic cation	²Π	D_∞h
276	SiC	silicon monocarbide	³Σ	C_∞v
277	SiC	silicon monocarbide	¹Σ	C_∞v
278	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
279	GeC	Germanium monocarbide	¹Σ	C_∞v
280	GeC	Germanium monocarbide
281	SiGe	Silicon Germanium
282	Ge₂	Germanium diatomic	³Σ_g	D_∞h
283	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
284	C₂H	Ethynyl radical	²Σ	C_∞v
285	C₂H^-	Ethynyl anion	¹Σ	C_∞v
286	C₂H₂	Acetylene	¹Σ_g	D_∞h
287	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
288	C₂H₂⁺	acetylene cation
289	CCH₂	vinylidene	³B₂	C_2v
290	H₂CC^-	vinylidene anion
291	HCCH^-	acetylene anion
292	HCCH^-	acetylene anion
293	Si₂H₂	disilyne
294	Si₂H₂	disilyne
295	Si₂H₂	disilyne
296	Si₂H₂	disilyne
297	CH₃Li	methyl lithium	¹A₁	C_3v
298	CH₂BH	methyleneborane	¹A₁	C_2v
299	C₂H₃	vinyl	²A^'	C_s
300	C₂H₃^-	vinyl anion	¹A^'	C_s
301	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
302	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
303	C₂H₄	Ethylene	¹A_g	D_2h
304	C₂H₄⁺	Ethylene cation	²B₃	D₂
305	Si₂H₄	Disilene
306	Si₂H₄	Disilene
307	Si₂H₄	Disilene
308	CH₃BH₂	methylborane	¹A^'	C_s
309	C₂H₅	Ethyl radical	²A^'	C_s
310	C₂H₅^-	Ethyl anion	¹A^'	C_s
311	C₂H₆	Ethane	¹A_1g	D_3d
312	C₂H₆	Ethane	¹A₁^'	D_3h
313	C₂H₆⁺	ethane cation	²B_g	C_2h
314	Si₂H₆	disilane	¹E_u	D_3d
315	C₂H₇⁺	Ethane, protonated	¹A	C₂
316	LiN	Lithium Nitride	³Σ	C_∞v
317	LiN	Lithium Nitride	¹Σ	C_∞v
318	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
319	LiP	Lithium monophosphide
320	LiP	Lithium monophosphide
321	BeN	Beryllium mononitride	⁴Σ	C_∞v
322	BeN	Beryllium mononitride	²Π	C_∞v
323	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
324	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
325	MgN	Magnesium Nitride
326	MgN	Magnesium Nitride
327	BN^-	boron nitride anion	²Σ	C_∞v
328	BP	Boron monophosphide	³Π	C_∞v
329	BP	Boron monophosphide	¹Σ	C_∞v
330	AlP	Aluminum monophosphide	³Σ	C_∞v
331	AlP	Aluminum monophosphide	³Π	C_∞v
332	AlP	Aluminum monophosphide	¹Σ	C_∞v
333	GaN	Gallium mononitride	³Π	C_∞v
334	GaN	Gallium mononitride	¹Σ	C_∞v
335	GaP	Gallium monophosphide	³Σ	C_∞v
336	GaP	Gallium monophosphide	¹Σ	C_∞v
337	GaAs	Gallium arsenide	³Π
338	GaAs	Gallium arsenide	¹Σ
339	BN	boron nitride	³Π	C_∞v
340	BN	boron nitride	¹Σ	C_∞v
341	BN⁺	boron nitride cation	²Π	C_∞v
342	CN	Cyano radical	²Σ	C_∞v
343	CN^-	cyanide anion	¹Σ	C_∞v
344	CN⁺	Cyano cation	¹Σ	C_∞v
345	SiP	Silicon monophosphide	²Π	C_∞v
346	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
347	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
348	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
349	N₂	Nitrogen diatomic
350	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
351	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
352	PN	Phosphorus mononitride	¹Σ	C_∞v
353	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
354	AsN	Arsenic mononitride	¹Σ	C_∞v
355	AsP	Arsenic monophosphide	¹Σ	C_∞v
356	HCN	Hydrogen cyanide	¹Σ	C_∞v
357	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
358	HNC⁺	hydrogen isocyanide cation
359	HCP⁺	Phosphaethyne cation
360	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
361	LiNH₂	lithium amide
362	HBNH	Boranimine	¹Σ	C_∞v
363	CNH₂	Aminomethylidyne radical	²B₂	C_2v
364	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
365	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
366	HCNH	methyleneazane	²A^'	CS cis
367	HCNH	methyleneazane	²A^'	CS trans
368	H₂NN	Isodiazene
369	N₂H₂	(Z)-Diazene	¹A₁	C_2v
370	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
371	CH₂NH	Methanimine	¹A^'	C_s
372	CH₂NH⁺	Methanimine cation
373	CHNH₂	aminomethylene
374	CHNH₂⁺	Aminocarbene cation
375	CH₂PH	Phosphaethene	¹A^'	C_s
376	BH₂NH₂	Boranamine
377	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
378	N₂H₄	Hydrazine	¹A	C₂
379	N₂H₄⁺	hydrazine cation	²A_G	C_2h
380	CH₃NH₂	methyl amine	¹A^'	C_s
381	SiH₃NH₂	Silane, amino
382	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
383	BH₃PH₃	borane phosphine
384	BH₃NH₃	borane ammonia	¹A₁	C_3v
385	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
386	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
387	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
388	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
389	N₂H₇⁺	ammonia ammonium dimer
390	LiO	lithium oxide	²Σ	C_∞v
391	LiO^-	lithium oxide anion	³Σ	C_∞v
392	LiO⁺	lithium oxide cation	¹Σ	C_∞v
393	LiS	Lithium monosulfide	²Π	C_∞v
394	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
395	NaO	sodium monoxide	²Σ	C_∞v
396	NaS	Sodium sulfide	²Π	C_∞v
397	LiSe	Lithium monoselenide
398	BeO	beryllium oxide	¹Σ	C_∞v
399	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
400	BO	boron monoxide	²Σ	C_∞v
401	BO^-	boron monoxide anion	¹Σ	C_∞v
402	ScO	Scandium monoxide	²Σ	C_∞v
403	GaO	Gallium monoxide	²Σ	C_∞v
404	GaS	Gallium monosulfide
405	BO⁺	boron monoxide cation	¹Σ	C_∞v
406	CO	Carbon monoxide	¹Σ	C_∞v
407	CO	Carbon monoxide	³Π	C_∞v
408	CO^-	carbon monoxide anion	²Π	C_∞v
409	CO⁺	carbon monoxide cation	²Σ	C_∞v
410	SiO	Silicon monoxide	¹Σ	C_∞v
411	SiS	silicon monosulfide	¹Σ	C_∞v
412	TiO	Titanium monoxide	³Δ	C_∞v
413	CSe	Carbon monoselenide	¹Σ	C_∞v
414	GeO	Germanium monoxide	¹Σ	C_∞v
415	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
416	GeS	Germanium monosulfide	¹Σ	C_∞v
417	SiSe	Silicon Monoselenide
418	SiSe⁺	Silicon Monoselenide cation
419	GeSe	Germanium monoselenide
420	NO	Nitric oxide	²Π	C_∞v
421	NO^-	nitric oxide anion	³Σ	C_∞v
422	NO⁺	nitric oxide cation	¹Σ	C_∞v
423	NS	Mononitrogen monosulfide	²Π	C_∞v
424	NS^-	nitrogen sulfide anion	³Σ	C_∞v
425	PO	Phosphorus monoxide	²Π	C_∞v
426	PS	phosphorus sulfide	²Σ	C_∞v
427	VO	Vanadium monoxide	⁴Σ^-
428	NSe	Nitrogen monoselenide	²Π	C_∞v
429	AsS	Arsenic monosulfide	²Π	C_∞v
430	PSe	Phosphorus monoselenide	²Π	C_∞v
431	O₂	Oxygen diatomic	³Σ_g	D_∞h
432	O₂	Oxygen diatomic	¹Δ_g	D_∞h
433	O₂^-	oxygen diatomic anion	²Π	D_∞h
434	O₂^--	dioxygen dianion
435	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
436	SO	Sulfur monoxide	³Σ	C_∞v
437	SO	Sulfur monoxide	¹Σ	C_∞v
438	SO⁺	sulfur monoxide cation	²Π	C_∞v
439	S₂	Sulfur diatomic	³Σ_g	D_∞h
440	SeO	Selenium monoxide	³Σ	C_∞v
441	SeO	Selenium monoxide	¹?	C_∞v
442	Se₂	Selenium diatomic	³Σ_g	D_∞h
443	LiOH	lithium hydroxide	¹Σ	C_∞v
444	BeOH	beryllium monohydroxide	²A^'	C_s
445	BeOH	beryllium monohydroxide	²Σ	C_∞v
446	HBO	Boron hydride oxide	¹Σ	C_∞v
447	HBS	hydrogen boron sulfide	¹Σ	C_∞v
448	COH	Hydroxymethylidyne
449	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
450	HCO	Formyl radical	²A^'	C_s
451	HCO^-	formyl anion	¹A^'	C_s
452	HCO⁺	Formyl cation	¹Σ	C_∞v
453	HNO	Nitrosyl hydride	¹A^'	C_s
454	HNO^-	Nitrosyl hydride anion	²A^"	C_s
455	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
456	NOH	Hydroxyimidogen	³A^"	C_s
457	NOH⁺	O-protonated nitric oxide	²A^'	C_s
458	HO₂	Hydroperoxy radical	²A^"	C_s
459	HO₂⁺	Hydroperoxy cation	³A^"	C_s
460	HSO⁺	Sulfur Monoxide, S-protonated
461	SOH	Sulfur Hydroxide
462	SOH⁺	Sulfur Monoxide, protonated
463	HS₂	Thiosulfeno radical	²A^"	C_s
464	H₂CO	Formaldehyde	¹A₁	C_2v
465	H₂CO^-	formaldehyde anion	²A^'	C_s
466	H₂CO^-	formaldehyde anion
467	H₂CO⁺	formaldehyde cation	²B₂	C_2v
468	HOCH	hydroxycarbene	¹A^'	CS trans
469	HOCH	hydroxycarbene	¹A^'	CS cis
470	H₂CS	Thioformaldehyde	¹A₁	C_2v
471	H₂CS^-	thioformaldehyde anion
472	H₂CS^-	thioformaldehyde anion
473	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
474	H₂CSe	Selenoformaldehyde
475	H₂NO	nitroxide	²B₁	C_2v
476	H₂NO	nitroxide	²A^'	C_s
477	H₂O₂	Hydrogen peroxide	¹A	C₂
478	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
479	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
480	H₂OO	water oxide
481	HOSH	hydrogen thioperoxide
482	H₂S₂	Disulfane	¹A	C₂
483	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
484	H₂Se₂	hydrogen diselenide
485	CH₂OH	Hydroxymethyl radical	²A	C₁
486	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
487	CH₃O^-	methoxy anion	¹A₁	C_3v
488	CH₃O⁺	Methoxy cation	³A₁	C_3v
489	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
490	NH₂OH	hydroxylamine	¹A^'	C_s
491	NH₂OH⁺	Hydroxylamine cation
492	NH₃O	Ammonia Oxide	¹A₁	C_3v
493	H₂POH	Phosphinous acid	¹A₁^'	CS trans
494	H₂POH	Phosphinous acid	¹A₁^'	CS cis
495	H₃PO	Phosphine oxide	¹A₁	C_3v
496	NH₂SH	Thiohydroxylamine
497	CH₃OH	Methyl alcohol	¹A^'	C_s
498	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
499	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
500	CH₃SH	Methanethiol	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

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 anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

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

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

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

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

CH^-

methylidyne anion

³Σ

C_∞v

CH⁺

Methylidyne cation

¹Σ

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

100

SiH₂

silicon dihydride

¹A₁

C_2v

101

SiH₂

silicon dihydride

³B₁

C_2v

102

GeH₂^-

germylene anion

²B₁

C_2v

103

CH₃

Methyl radical

²A₁

D_3h

104

CH₃^-

methyl anion

¹A₁

C_3v

105

CH₃⁺

methyl cation

¹A₁^'

D_3h

106

SiH₃

Silyl radical

²A₁

C_3v

107

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

108

GeH₃

Germyl radical

²A₁

C_3v

109

GeH₃⁺

germyl cation

¹A₁^'

D_3h

110

CD₄

methane-d4

¹A₁

T_d

111

CH₂D₂

methane-d2

¹A₁

C_2v

112

CH₃D

methane-d

¹A₁

C_3v

113

CH₄

Methane

¹A₁

T_d

114

CHD₃

methane-d3

¹A₁

C_3v

115

SiH₂D₂

silane-d2

116

SiH₄

Silane

¹A₁

T_d

117

GeH₄

Germane

¹A₁

T_d

118

SiH₅⁺

Silane, protonated

119

Nitrogen atom

⁴S

K_h

120

Nitrogen atom

²D

K_h

121

N^-

Nitrogen atom anion

³S

K_h

122

N⁺

Nitrogen atom cation

³P

K_h

123

Phosphorus atom

⁴S

K_h

124

P^-

Phosphorus atom anion

³P

K_h

125

P⁺

Phosphorus atom cation

³P

K_h

126

Vanadium atom

⁴F

K_h

127

V⁺

Vanadium atom cation

⁵D

K_h

128

Arsenic atomic

⁴S

K_h

129

As^-

Arsenic anion

³P

K_h

130

As⁺

Arsenic cation

³P

K_h

131

Imidogen

¹Σ⁺

C_∞v

132

NH^-

Imidogen anion

²Π

C_∞v

133

NH⁺

imidogen cation

²Π

C_∞v

134

phosphorus monohydride

³Σ^-

C_∞v

135

phosphorus monohydride

¹Δ

C_∞v

136

AsH

Arsenic monohydride

³Σ

C_∞v

137

AsH

Arsenic monohydride

¹Σ

C_∞v

138

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

139

NH₂

Amino radical

²B₁

C_2v

140

NH₂⁺

Amino cation

³B₁

C_2v

141

NH₂⁺

Amino cation

¹A₁

C_2v

142

AsH₂

Arsenic dihydride

²A₁

C_2v

143

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

144

NH₃

Ammonia

¹A₁

C_3v

145

NH₃^-

Ammonia anion

²A₁

C_3v

146

NH₃⁺

ammonia cation

²A₂^"

D_3h

147

PH₃

Phosphine

¹A₁

C_3v

148

PH₃⁺

Phosphine cation

²A₁

C_3v

149

AsH₃⁺

Arsine cation

²A₁

C_3v

150

AsH₄⁺

Arsonium

151

NH₄

Ammonium radical

152

NH₄⁺

ammonium cation

¹A₁

T_d

153

PH₄

Phosphoranyl radical

154

Oxygen atom

³S

K_h

155

O^-

Oxygen atom anion

²P

K_h

156

O⁺

Oxygen atom cation

⁴S

K_h

157

Sulfur atom

³P

K_h

158

Sulfur atom

159

S^-

Sulfur atom anion

²P

K_h

160

S⁺

Sulfur atom cation

⁴S

K_h

161

Selenium atom

³P

K_h

162

Se^-

Selenium atom anion

²P

K_h

163

Se⁺

Selenium atom cation

⁴S

K_h

164

Hydroxyl radical

²Π

C_∞v

165

OH^-

hydroxide anion

¹Σ

C_∞v

166

OH⁺

hydoxyl cation

³Σ

C_∞v

167

OH⁺

hydoxyl cation

¹Σ

C_∞v

168

Mercapto radical

²Π

C_∞v

169

HS^-

mercapto anion

¹Σ

C_∞v

170

HS⁺

sulfur monohydride cation

³Σ

C_∞v

171

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

172

HSe^-

selenium monohydride anion

¹Σ

C_∞v

173

HSe⁺

selenium monohydride cation

³Σ

C_∞v

174

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

175

H₂O

Water

¹A₁

C_2v

176

H₂O^-

water anion

²A₁

C_2v

177

H₂O^-

water anion

²A^'

C_s

178

H₂O⁺

water cation

²B₁

C_2v

179

HDO

Water-d1

¹A₁

C_2v

180

H₂S

Hydrogen sulfide

¹A₁

C_2v

181

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

182

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

183

H₂Se

Hydrogen selenide

¹A₁

C_2v

184

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

185

H₃O⁺

hydronium cation

¹A₁

C_3v

186

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

187

Fluorine atom

²P

K_h

188

F^-

Fluorine atom anion

¹S

K_h

189

F⁺

Fluorine atom cation

³S

K_h

190

F⁺

Fluorine atom cation

¹D

K_h

191

Chlorine atom

²P

K_h

192

Cl^-

Chlorine atom anion

¹S

K_h

193

Cl⁺

Chlorine atom cation

³P

K_h

194

Cl⁺

Chlorine atom cation

¹D

K_h

195

Bromine atom

²P

K_h

196

Br^-

Bromine atom anion

¹S

K_h

197

Br⁺

Bromine atom cation

³P

K_h

198

Hydrofluoric acid-d

¹Σ

C_∞v

199

Hydrogen fluoride

¹Σ

C_∞v

200

HF^-

hydrogen fluoride anion

²Σ

C_∞v

201

HF⁺

hydrogen fluoride cation

²Π

C_∞v

202

HCl

Hydrogen chloride

¹Σ

C_∞v

203

HCl⁺

hydrogen chloride cation

²Π

C_∞v

204

HBr

hydrogen bromide

¹Σ

C_∞v

205

HBr^-

hydrogen bromide anion

²Σ

C_∞v

206

HBr⁺

hydrogen bromide cation

²Π

C_∞v

207

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

208

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

209

Neon atom

¹S

K_h

210

Neon atom

211

Ne^-

Neon atom anion

²S

K_h

212

Ne⁺

Neon atom cation

²P

K_h

213

Argon atom

¹S

K_h

214

Ar^-

Argon atom anion

²S

K_h

215

Ar⁺

Argon atom cation

²P

K_h

216

Krypton atom

¹S

K_h

217

Kr⁺

Krypton cation

²P

K_h

218

HeLi⁺

Helium Lithium cation

219

NeH

neon hydrogen

²Σ

C_∞v

220

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

221

ArH⁺

Argon hydride cation

¹Σ

C_∞v

222

KrH⁺

Protonated Krypton

¹Σ

C_∞v

223

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

224

Li₂

Lithium diatomic

¹Σ_g

D_∞v

225

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

226

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

227

NaLi

lithium sodium

¹Σ

C_∞v

228

Na₂

Sodium diatomic

¹Σ_g

D_∞h

229

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

230

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

231

LiBe

Lithium Beryllium

²Σ

C_∞v

232

LiMg

Lithium magnesium

²Σ

C_∞v

233

NaBe

Sodium Beryllium

²Σ

C_∞v

234

NaMg

Sodium Magnesium

²Σ

C_∞v

235

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

236

Be₂

Beryllium diatomic

³Π_g

D_∞h

237

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

238

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

239

BeMg

Beryllium Magnesium

¹Σ

C_∞v

240

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

241

LiB

Lithium boride

³Π

C_∞v

242

LiAl

Lithium Aluminum

243

NaAl

Sodium aluminum

¹Σ

C_∞v

244

BeB

Beryllium monoboride

²Π

C_∞v

245

B₂

Boron diatomic

³Σ_g

D_∞h

246

B₂

Boron diatomic

¹Σ_g

D_∞h

247

B₂

Boron diatomic

⁵Σ_u

D_∞h

248

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

249

B₂⁺

Boron diatomic cation

²Π

D_∞h

250

BAl

Boron Aluminum

³Σ

C_∞v

251

BGa

Boron Gallium

³Σ

C_∞v

252

AlGa

Aluminum Gallium

³Σ

C_∞v

253

AlGa

Aluminum Gallium

¹Σ

C_∞v

254

Ga₂

Gallium diatomic

³P_iu

255

HBBH

Diborane(2)

³Σ_G

D_∞h

256

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

257

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

258

B₂H₆

Diborane

¹A_g

D_2h

259

B₂H₆⁺

Diborane cation

260

Al₂H₆

dialane

¹A_G

D_2h

261

Ga₂H₆

digallane

¹A_G

D_2h

262

LiC

Lithium Carbide

⁴Σ

C_∞v

263

BeC

Beryllium Carbide

³Σ^-

C_∞v

264

BeC

Beryllium Carbide

265

boron monocarbide

⁴Σ^-

C_∞v

266

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

267

BC⁺

boron monocarbide cation

¹Σ

C_∞v

268

AlC

Aluminum carbide

⁴Σ

C_∞v

269

BSi

Boron silicide

⁴Σ

C_∞v

270

BSi

Boron silicide

²Σ

C_∞v

271

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

272

C₂

Carbon diatomic

³Σ_g^-

273

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

274

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

275

C₂⁺

carbon diatomic cation

²Π

D_∞h

276

SiC

silicon monocarbide

³Σ

C_∞v

277

SiC

silicon monocarbide

¹Σ

C_∞v

278

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

279

GeC

Germanium monocarbide

¹Σ

C_∞v

280

GeC

Germanium monocarbide

281

SiGe

Silicon Germanium

282

Ge₂

Germanium diatomic

³Σ_g

D_∞h

283

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

284

C₂H

Ethynyl radical

²Σ

C_∞v

285

C₂H^-

Ethynyl anion

¹Σ

C_∞v

286

C₂H₂

Acetylene

¹Σ_g

D_∞h

287

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

288

C₂H₂⁺

acetylene cation

289

CCH₂

vinylidene

³B₂

C_2v

290

H₂CC^-

vinylidene anion

291

HCCH^-

acetylene anion

292

HCCH^-

acetylene anion

293

Si₂H₂

disilyne

294

Si₂H₂

disilyne

295

Si₂H₂

disilyne

296

Si₂H₂

disilyne

297

CH₃Li

methyl lithium

¹A₁

C_3v

298

CH₂BH

methyleneborane

¹A₁

C_2v

299

C₂H₃

vinyl

²A^'

C_s

300

C₂H₃^-

vinyl anion

¹A^'

C_s

301

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

302

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

303

C₂H₄

Ethylene

¹A_g

D_2h

304

C₂H₄⁺

Ethylene cation

²B₃

D₂

305

Si₂H₄

Disilene

306

Si₂H₄

Disilene

307

Si₂H₄

Disilene

308

CH₃BH₂

methylborane

¹A^'

C_s

309

C₂H₅

Ethyl radical

²A^'

C_s

310

C₂H₅^-

Ethyl anion

¹A^'

C_s

311

C₂H₆

Ethane

¹A_1g

D_3d

312

C₂H₆

Ethane

¹A₁^'

D_3h

313

C₂H₆⁺

ethane cation

²B_g

C_2h

314

Si₂H₆

disilane

¹E_u

D_3d

315

C₂H₇⁺

Ethane, protonated

¹A

C₂

316

LiN

Lithium Nitride

³Σ

C_∞v

317

LiN

Lithium Nitride

¹Σ

C_∞v

318

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

319

LiP

Lithium monophosphide

320

LiP

Lithium monophosphide

321

BeN

Beryllium mononitride

⁴Σ

C_∞v

322

BeN

Beryllium mononitride

²Π

C_∞v

323

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

324

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

325

MgN

Magnesium Nitride

326

MgN

Magnesium Nitride

327

BN^-

boron nitride anion

²Σ

C_∞v

328

Boron monophosphide

³Π

C_∞v

329

Boron monophosphide

¹Σ

C_∞v

330

AlP

Aluminum monophosphide

³Σ

C_∞v

331

AlP

Aluminum monophosphide

³Π

C_∞v

332

AlP

Aluminum monophosphide

¹Σ

C_∞v

333

GaN

Gallium mononitride

³Π

C_∞v

334

GaN

Gallium mononitride

¹Σ

C_∞v

335

GaP

Gallium monophosphide

³Σ

C_∞v

336

GaP

Gallium monophosphide

¹Σ

C_∞v

337

GaAs

Gallium arsenide

³Π

338

GaAs

Gallium arsenide

¹Σ

339

boron nitride

³Π

C_∞v

340

boron nitride

¹Σ

C_∞v

341

BN⁺

boron nitride cation

²Π

C_∞v

342

Cyano radical

²Σ

C_∞v

343

CN^-

cyanide anion

¹Σ

C_∞v

344

CN⁺

Cyano cation

¹Σ

C_∞v

345

SiP

Silicon monophosphide

²Π

C_∞v

346

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

347

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

348

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

349

N₂

Nitrogen diatomic

350

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

351

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

352

Phosphorus mononitride

¹Σ

C_∞v

353

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

354

AsN

Arsenic mononitride

¹Σ

C_∞v

355

AsP

Arsenic monophosphide

¹Σ

C_∞v

356

HCN

Hydrogen cyanide

¹Σ

C_∞v

357

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

358

HNC⁺

hydrogen isocyanide cation

359

HCP⁺

Phosphaethyne cation

360

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

361

LiNH₂

lithium amide

362

HBNH

Boranimine

¹Σ

C_∞v

363

CNH₂

Aminomethylidyne radical

²B₂

C_2v

364

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

365

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

366

HCNH

methyleneazane

²A^'

CS cis

367

HCNH

methyleneazane

²A^'

CS trans

368

H₂NN

Isodiazene

369

N₂H₂

(Z)-Diazene

¹A₁

C_2v

370

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

371

CH₂NH

Methanimine

¹A^'

C_s

372

CH₂NH⁺

Methanimine cation

373

CHNH₂

aminomethylene

374

CHNH₂⁺

Aminocarbene cation

375

CH₂PH

Phosphaethene

¹A^'

C_s

376

BH₂NH₂

Boranamine

377

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

378

N₂H₄

Hydrazine

¹A

C₂

379

N₂H₄⁺

hydrazine cation

²A_G

C_2h

380

CH₃NH₂

methyl amine

¹A^'

C_s

381

SiH₃NH₂

Silane, amino

382

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

383

BH₃PH₃

borane phosphine

384

BH₃NH₃

borane ammonia

¹A₁

C_3v

385

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

386

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

387

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

388

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

389

N₂H₇⁺

ammonia ammonium dimer

390

LiO

lithium oxide

²Σ

C_∞v

391

LiO^-

lithium oxide anion

³Σ

C_∞v

392

LiO⁺

lithium oxide cation

¹Σ

C_∞v

393

LiS

Lithium monosulfide

²Π

C_∞v

394

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

395

NaO

sodium monoxide

²Σ

C_∞v

396

NaS

Sodium sulfide

²Π

C_∞v

397

LiSe

Lithium monoselenide

398

BeO

beryllium oxide

¹Σ

C_∞v

399

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

400

boron monoxide

²Σ

C_∞v

401

BO^-

boron monoxide anion

¹Σ

C_∞v

402

ScO

Scandium monoxide

²Σ

C_∞v

403

GaO

Gallium monoxide

²Σ

C_∞v

404

GaS

Gallium monosulfide

405

BO⁺

boron monoxide cation

¹Σ

C_∞v

406

Carbon monoxide

¹Σ

C_∞v

407

Carbon monoxide

³Π

C_∞v

408

CO^-

carbon monoxide anion

²Π

C_∞v

409

CO⁺

carbon monoxide cation

²Σ

C_∞v

410

SiO

Silicon monoxide

¹Σ

C_∞v

411

SiS

silicon monosulfide

¹Σ

C_∞v

412

TiO

Titanium monoxide

³Δ

C_∞v

413

CSe

Carbon monoselenide

¹Σ

C_∞v

414

GeO

Germanium monoxide

¹Σ

C_∞v

415

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

416

GeS

Germanium monosulfide

¹Σ

C_∞v

417

SiSe

Silicon Monoselenide

418

SiSe⁺

Silicon Monoselenide cation

419

GeSe

Germanium monoselenide

420

Nitric oxide

²Π

C_∞v

421

NO^-

nitric oxide anion

³Σ

C_∞v

422

NO⁺

nitric oxide cation

¹Σ

C_∞v

423

Mononitrogen monosulfide

²Π

C_∞v

424

NS^-

nitrogen sulfide anion

³Σ

C_∞v

425

Phosphorus monoxide

²Π

C_∞v

426

phosphorus sulfide

²Σ

C_∞v

427

Vanadium monoxide

⁴Σ^-

428

NSe

Nitrogen monoselenide

²Π

C_∞v

429

AsS

Arsenic monosulfide

²Π

C_∞v

430

PSe

Phosphorus monoselenide

²Π

C_∞v

431

O₂

Oxygen diatomic

³Σ_g

D_∞h

432

O₂

Oxygen diatomic

¹Δ_g

D_∞h

433

O₂^-

oxygen diatomic anion

²Π

D_∞h

434

O₂^--

dioxygen dianion

435

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

436

Sulfur monoxide

³Σ

C_∞v

437

Sulfur monoxide

¹Σ

C_∞v

438

SO⁺

sulfur monoxide cation

²Π

C_∞v

439

S₂

Sulfur diatomic

³Σ_g

D_∞h

440

SeO

Selenium monoxide

³Σ

C_∞v

441

SeO

Selenium monoxide

¹?

C_∞v

442

Se₂

Selenium diatomic

³Σ_g

D_∞h

443

LiOH

lithium hydroxide

¹Σ

C_∞v

444

BeOH

beryllium monohydroxide

²A^'

C_s

445

BeOH

beryllium monohydroxide

²Σ

C_∞v

446

HBO

Boron hydride oxide

¹Σ

C_∞v

447

HBS

hydrogen boron sulfide

¹Σ

C_∞v

448

COH

Hydroxymethylidyne

449

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

450

HCO

Formyl radical

²A^'

C_s

451

HCO^-

formyl anion

¹A^'

C_s

452

HCO⁺

Formyl cation

¹Σ

C_∞v

453

HNO

Nitrosyl hydride

¹A^'

C_s

454

HNO^-

Nitrosyl hydride anion

²A^"

C_s

455

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

456

NOH

Hydroxyimidogen

³A^"

C_s

457

NOH⁺

O-protonated nitric oxide

²A^'

C_s

458

HO₂

Hydroperoxy radical

²A^"

C_s

459

HO₂⁺

Hydroperoxy cation

³A^"

C_s

460

HSO⁺

Sulfur Monoxide, S-protonated

461

SOH

Sulfur Hydroxide

462

SOH⁺

Sulfur Monoxide, protonated

463

HS₂

Thiosulfeno radical

²A^"

C_s

464

H₂CO

Formaldehyde

¹A₁

C_2v

465

H₂CO^-

formaldehyde anion

²A^'

C_s

466

H₂CO^-

formaldehyde anion

467

H₂CO⁺

formaldehyde cation

²B₂

C_2v

468

HOCH

hydroxycarbene

¹A^'

CS trans

469

HOCH

hydroxycarbene

¹A^'

CS cis

470

H₂CS

Thioformaldehyde

¹A₁

C_2v

471

H₂CS^-

thioformaldehyde anion

472

H₂CS^-

thioformaldehyde anion

473

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

474

H₂CSe

Selenoformaldehyde

475

H₂NO

nitroxide

²B₁

C_2v

476

H₂NO

nitroxide

²A^'

C_s

477

H₂O₂

Hydrogen peroxide

¹A

C₂

478

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

479

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

480

H₂OO

water oxide

481

HOSH

hydrogen thioperoxide

482

H₂S₂

Disulfane

¹A

C₂

483

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

484

H₂Se₂

hydrogen diselenide

485

CH₂OH

Hydroxymethyl radical

²A

C₁

486

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

487

CH₃O^-

methoxy anion

¹A₁

C_3v

488

CH₃O⁺

Methoxy cation

³A₁

C_3v

489

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

490

NH₂OH

hydroxylamine

¹A^'

C_s

491

NH₂OH⁺

Hydroxylamine cation

492

NH₃O

Ammonia Oxide

¹A₁

C_3v

493

H₂POH

Phosphinous acid

¹A₁^'

CS trans

494

H₂POH

Phosphinous acid

¹A₁^'

CS cis

495

H₃PO

Phosphine oxide

¹A₁

C_3v

496

NH₂SH

Thiohydroxylamine

497

CH₃OH

Methyl alcohol

¹A^'

C_s

498

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

499

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

500

CH₃SH

Methanethiol

¹A^'

C_s

501

CH₃SH⁺

Methanethiol cation

²A^"

C_s

502

SiH₃OH

silanol

503

NH₂OH₂⁺

protonated hydroxylamine

504

NH₃OH⁺

N-protonated hydroxylamine

505

H₂OH₂O

water dimer

¹A^'

C_s

506

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

507

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

508

LiF

lithium fluoride

¹Σ

C_∞v

509

LiCl

lithium chloride

¹Σ

C_∞v

510

NaF

sodium fluoride

¹Σ

C_∞v

511

NaF⁺

sodium fluoride cation

²Σ

C_∞v

512

NaCl

Sodium Chloride

¹Σ

C_∞v

513

LiBr

Lithium Bromide

¹Σ

C_∞v

514

LiF⁺

lithium fluoride cation

²Π

C_∞v

515

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

516

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

517

ZnF

Zinc monofluoride

²Σ

C_∞v

518

Boron monofluoride

¹Σ

C_∞v

519

BF^-

Boron monofluoride anion

²Π

C_∞v

520

BF⁺

Boron monofluoride cation

²Σ

C_∞v

521

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

522

AlCl

Aluminum monochloride

¹Σ

C_∞v

523

ScF

Scandium monofluoride

¹Σ

C_∞v

524

BBr

Boron monobromide

¹Σ

C_∞v

525

GaF

Gallium monofluoride

¹Σ

C_∞v

526

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

527

AlBr

Aluminum monobromide

528

GaCl

Gallium monochloride

¹Σ_G

C_∞v

529

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

530

GaBr

Gallium monobromide

531

Fluoromethylidyne

²Π

C_∞v

532

CF^-

carbon monofluoride anion

¹Σ

C_∞v

533

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

534

SiF

silicon monofluoride

²Π

C_∞v

535

SiF^-

silicon monofluoride anion

³Σ

C_∞v

536

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

537

SiCl

Clorosilylidyne

²Π

C_∞v

538

CBr

Carbon monobromide

²Π

C_∞v

539

GeF

Germanium monofluoride

²Π

C_∞v

540

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

541

GeCl

Germanium monochloride

²Π

C_∞v

542

GeCl⁺

Germanium monochloride cation

543

SiBr

Silicon monobromide

²Π

C_∞v

544

SiBr⁺

Silicon monobromide cation

545

nitrogen fluoride

¹Σ

C_∞v

546

NF^-

nitrogen monofluorine anion

²Π

C_∞v

547

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

548

NCl

nitrogen monochloride

³Σ

C_∞v

549

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

550

AsF

Arsenic monofluoride

³Σ

C_∞v

551

AsF

Arsenic monofluoride

¹Δ

C_∞v

552

NBr

nitrogen monobromide

³Σ^-

C_∞v

553

AsCl

Arsenic monochloride

³Σ

C_∞v

554

PBr

Phosphorus monobromide

555

Oxygen monofluoride

²Π

C_∞v

556

FO^-

flourine oxide anion

¹Σ

C_∞v

557

FO⁺

fluorine monoxide cation

³Σ

C_∞v

558

ClO

Monochlorine monoxide

²Π

C_∞v

559

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

560

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

561

Monosulfur monofluoride

²Π

C_∞v

562

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

563

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

564

SCl

sulfur monochloride

²Π

C_∞v

565

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

566

BrO

Bromine monoxide

²Π

C_∞v

567

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

568

BrO⁺

Bromine monoxide cation

569

SeF

Selenium monofluoride

²Π

C_∞v

570

SBr

Sulfur monobromide radical

571

SBr⁺

Sulfur monobromide cation

572

SeCl

Selenium monochloride

²Π

C_∞v

573

SeBr

Selenium monobromide

574

BrCl

Bromine monochloride

¹Σ

C_∞v

575

F₂

Fluorine diatomic

¹Σ_g

D_∞h

576

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

577

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

578

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

579

ClF⁺

clorine monofluoride cation

²Π

C_∞v

580

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

581

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

582

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

583

BrF

Bromine monofluoride

¹Σ

C_∞v

584

Br₂

Bromine diatomic

¹Σ_g

D_∞h

585

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

586

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

587

HCF

Fluoromethylene

¹A^'

C_s

588

HCF

Fluoromethylene

³A^"

C_s

589

HCCl

Chloromethylene

¹A^'

C_s

590

HCCl

Chloromethylene

³A^"

C_s

591

HSiF

fluorosilylene

592

HSiCl

Chlorosilylene

593

HSiBr

monobromosilylene

594

CHBr

bromomethylene

¹A^'

C_s

595

CHBr

bromomethylene

³A^"

C_s

596

HOF

Hypofluorous acid

¹A^'

C_s

597

HOCl

hypochlorous acid

¹A^'

C_s

598

HOCl⁺

hypochlorous acid cation

599

HOBr

Hypobromous acid

¹A^'

C_s

600

HOBr⁺

Hypobromous acid cation

²A^"

C_s

601

F₂H⁺

Fluorine, protonated

¹A^'

C_s

602

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

603

ClFH⁺

Chlorine fluoride, F-protonated

604

FClH⁺

Chlorine fluoride, Cl-protonated

605

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

606

CH₂Br

bromomethyl radical

607

CH₂F

fluoromethyl radical

²A

C_s

608

CH₂F⁺

fluoromethyl cation

609

CH₂Cl⁺

chloromethyl cation

610

CH₂Cl

chloromethyl radical

²A^'

C_s

611

NH₂Cl

chloramine

¹A^'

C_s

612

CH₃F⁺

methyl fluoride cation

613

CD₃F

methylfluoride-d3

¹A₁

C_3v

614

CH₃F

Methyl fluoride

¹A₁

C_3v

615

CD₃Cl

methyl chloride d3

¹A₁

C_3v

616

CH₃Cl

Methyl chloride

¹A₁

C_3v

617

CH₃Cl⁺

Methyl chloride cation

618

SiH₃F

monofluorosilane

¹A₁

C_3v

619

SiH₃Cl

chlorosilane

¹A₁

C₁

620

CH₃Br

methyl bromide

¹A₁

C_3v

621

GeH₃F

monofluorogermane

622

GeH₃Cl

monochlorogermane

623

NH₃Cl⁺

protonated monochloroammonia

624

CH₃ClH⁺

methyl chloride, protonated

625

NH₄Cl

Ammonium chloride

626

LiNe⁺

Lithium Neon cation

627

Ne₂

Neon diatomic

¹Σ_g

D_∞h

628

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

629

Ar₂

Argon diatomic

¹S_g

D_∞h

630

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

631

Li₃

Lithium trimer

²B₂

C_2v

632

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

633

C₃

carbon trimer

¹Σ_g

D_∞h

634

C₃

carbon trimer

¹A₁

C_2v

635

SiC₂

Silicon dicarbide

636

C₃H₄

cyclopropene

¹A₁

C_2v

637

CH₂CCH₂

allene

¹A₁

D_2d

638

CH₃CCH

propyne

¹A^'

C_3v

639

CH₂CHCH₃

Propene

¹A^'

C_s

640

C₃H₇

n-Propyl radical

²A^"

C₁

641

CH₃CHCH₃

Isopropyl radical

²A

C₂

642

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

643

C₃H₈

Propane

¹A₁

C_2v

644

Si₃H₈

trisilane

645

LiCN

lithium cyanide

¹Σ

C*V LiCN

646

LiCN

lithium cyanide

¹A^'

C_s

647

LiCN

lithium cyanide

¹Σ

C*V LiNC

648

NaCN

Sodium Cyanide

¹Σ

C_∞v

649

NaCN

Sodium Cyanide

¹A

C_s

650

NaCN

Sodium Cyanide

¹Σ

C_∞v

651

ZnCN

Zinc monocyanide

²Σ

C_∞v

652

ZnNC

Zinc isocyanide

²Σ

C_∞v

653

AlCN

Aluminum monocyanide

654

AlNC

Aluminum isocyanide

655

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

656

CNN

Diazocarbene

657

NCN

Cyanoimidogen

³Σ_g

D_∞h

658

NCN

Cyanoimidogen

¹Σ_g

D_∞h

659

N₃

azide radical

²Π_g

D_∞h

660

N₃⁺

azide cation

³Σ_g

D_∞h

661

N₃⁺

azide cation

³Σ

C_∞v

662

HN₃

hydrogen azide

¹A^'

C_s

663

HN₃⁺

Hydrazoic acid cation

664

HNCNH

diiminomethane

¹A

C₂

665

HNNNH⁺

1,2-Triazadienium

666

NH₂NN⁺

hydrazoic acid, protonated

667

CH₃CN

Acetonitrile

¹A₁

C_3v

668

HCNCH₂⁺

2H-Azirine cation

669

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

670

NH₂CNH⁺

cyanamide, cn protonated

671

NH₃CN⁺

cyanamide, amine protonated

672

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

673

CH₃CH₂NH₂

Ethylamine

674

Li₂O

dilithium oxide

¹Σ_g

D_∞h

675

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

676

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

677

Li₂S

dilithium sulfide

¹A₁

C_2v

678

Na₂O

disodium monoxide

¹Σ_g

Linear

679

Na₂O

disodium monoxide

¹A₁

C_2v

680

Na₂S

Sodium sulfide

681

Na₂S

Sodium sulfide

682

LiO₂

Lithium dioxide

683

NaO₂

Sodium superoxide

684

CCO

Dicarbon monoxide

³Σ

C_∞v

685

CCO

Dicarbon monoxide

¹Π

C_∞v

686

NCO

isocyanato radical

²Π

C_∞v

687

N₂O

Nitrous oxide

¹Σ

C_∞v

688

N₂O^-

Nitrous oxide anion

²A^'

C_s

689

NNS

Nitrogen sulfide

¹Σ

C_∞v

690

CO₂

Carbon dioxide

¹Σ_g

D_∞h

691

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

692

OCS

Carbonyl sulfide

¹Σ

C_∞v

693

CS₂

Carbon disulfide

¹Σ_g

D_∞h

694

CS₂^-

Carbon disulfide anion

²A₁

C_2v

695

TiO₂

Titanium dioxide

¹A₁

C_2v

696

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

697

OCSe

Carbonyl selenide

¹Σ

C_∞v

698

SCSe

Carbon sulfide selenide

699

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

700

NO₂

Nitrogen dioxide

²A₁

C_2v

701

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

702

NSO

sulfinyl amidogen

703

SNO

Nitrogen oxide sulfide

704

O₃

Ozone

¹A₁

C_s

705

SO₂

Sulfur dioxide

¹A₁

C_2v

706

SSO

Disulfur monoxide

¹A^'

C_s

707

S₃

Sulfur trimer

¹A₁

C_2v

708

S₃

Sulfur trimer

709

S₃⁺

Sulfur trimer cation

²B₂

C_2v

710

SeO₂

Selenium dioxide

¹A₁

C_2v

711

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

712

HCCO

ketenyl radical

²Π

C_∞v

713

HCCO

ketenyl radical

²A^"

C_s

714

HCNO

fulminic acid

¹Σ

C_∞v

715

HCOO

formate neutral radical

²A^'

C_s

716

HOCO

Hydrocarboxyl radical

¹A^'

cis

717

HOCO

Hydrocarboxyl radical

¹A^'

trans

718

O₃H⁺

protonated ozone

¹A^'

C_s

719

O₃H⁺

protonated ozone

720

C₂H₂O

Oxirene

¹A₁

C_2v

721

CH₂CO

Ketene

¹A₁

C_2v

722

CH₂CS

Thioketene

723

Be(OH)₂

Beryllium hydroxide

724

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

725

NH₂NO

Nitrosamide

¹A

C₁

726

H₂COO

Dioxymethyl radical

²A^'

C_s

727

H₂COO⁺

dioxymethyl cation

²A^'

C_s

728

HCOOH

Formic acid

¹A^'

C_s

729

HCOOH

Formic acid

730

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

731

BH₃CO

Borane carbonyl

¹A₁

C_3v

732

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

733

CH₂COH⁺

ketene, protonated

734

CHONH₂

formamide

¹A^'

Planar

735

CHONH₂

formamide

¹A

Non-Planar

736

CNOH₃

1,2-oxaziridine

¹A

C₁

737

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

738

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

739

NHCHSH

Methanimidothioic acid

740

C₂H₄O

Ethylene oxide

¹A₁

C_2v

741

C₂H₄O⁺

ethylene oxide cation

742

CH₃CHO

Acetaldehyde

¹A^'

C_s

743

CH₃CHO⁺

acetaldehyde cation

744

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

745

C₂H₄S

Thiirane

¹A₁

C_2v

746

CH₂CHSH

Ethenethiol

747

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

748

NH₂CHOH⁺

Formamide, O-protonated

749

CH₃SSH

Hydrogen methyl disulfide

750

HSCH₂SH

Methanedithiol

751

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

752

CH₃CH₂SH

ethanethiol

¹A^'

C_s

753

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

754

CH₃SCH₃⁺

dimethyl sulfide cation

755

CNF

iso cyanogen fluoride

¹Σ

C_∞v

756

BrCN

Cyanogen bromide

¹Σ

C_∞v

757

FBO

Boron monofluoride monoxide

758

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

759

BeBr₂

Beryllium bromide

760

FCO

Carbonyl fluoride

²A^'

C_s

761

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

762

ClCO

carbonyl monochloride

²A^'

C_s

763

BF₂

Boron difluoride radical

²A₁

C_2v

764

FNO

Nitrosyl fluoride

¹A^'

C_s

765

ClNO

Nitrosyl chloride

¹A^'

C_s

766

FNS

Thionitrosyl fluoride

¹A^'

C_s

767

FSN

Thiazyl fluoride

¹A^'

C_s

768

OPCl

Phosphorus oxychloride

769

CF₂

Difluoromethylene

¹A₁

D_∞h

770

CFCl

chlorofluoromethylene

¹A^'

C_s

771

SiF₂

Silicon difluoride

³B₁

C_2v

772

GeF₂

Germanium difluoride

¹A₁

C_2v

773

GeCl₂

Germanium dichloride

¹A₁

C_2v

774

FOO⁺

Fluorine dioxide cation

775

OClO

Chlorine dioxide

²B₁

D_∞h

776

OClO^-

Chlorine dioxide anion

¹A^'

C_s

777

ClSO

Sulfur chloride oxide

²A^"

C_s

778

BrOO

Bromine dioxide

779

OBrO

Bromine dioxide radical

²B₁

C_2v

780

PF₂

Phosphorus difluoride

781

PF₂⁺

Phosphorus difluoride cation

782

FClO

chlorosyl fluoride

¹A^'

C_s

783

ClOF

Chlorine hypofluorite

¹A^'

C_s

784

SF₂

sulfur difluoride

¹A₁

C_2v

785

SF₂^-

sulfur difluoride anion

²Π

D_∞h

786

SCl₂

Sulfur dichloride

¹A₁

C_2v

787

SeF₂

Selenium difluoride

788

SeCl₂

Selenium Dichloride

789

SBr₂

Sulfur dibromide

790

SeBr₂

Selenium dibromide

791

Br₃^-

tribromide anion

792

SFCl

Sulfur chloride fluoride

793

HCCF

Fluoroacetylene

¹Σ

C_∞v

794

CHF₂

difluoromethyl radical

²A

C_s

795

CHF₂⁺

difluoromethyl cation

796

CHFCl

Chlorofluoromethyl radical

797

CHFCl⁺

Chlorofluoromethyl cation

798

CHCl₂⁺

dichloromethyl cation

799

NHF₂

difluoramine

800

NHCl₂

dichloroamine

801

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

802

SiH₂F₂

difluorosilane

803

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

804

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

805

CH₂Br₂

dibromomethane

¹A₁

C_2v

806

CH₃MgBr

Methyl Magnesium Bromide

807

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

808

CH₂FOH

fluoromethanol

809

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

810

C₄

Carbon tetramer

³Σ_g

D_∞h

811

C₄

Carbon tetramer

812

C₄H₄

Tetrahedrane

813

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

814

Li₃N

trilithium nitride

¹A^'

D_3h

815

C₂N₂

Cyanogen

¹Σ_g

D_∞h

816

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

817

HNCCNH

Ethenediimine

818

CH₅N₃

Guanidine

¹A

C₁

819

C₃O

Tricarbon monoxide

¹Σ

C_∞v

820

ONNO

NO dimer

¹A_g

trans C2H

821

ONNO

NO dimer

¹A₁

cis C2V

822

S₂N₂

Disulfur dinitride

¹A_G

D_2h

823

NO₃^-

nitrate anion

¹A₁^'

D_3h

824

SO₃

Sulfur trioxide

¹A₁^'

D_3h

825

SO₃^--

Sulfate dianion

826

S₄

Sulfur tetramer

827

S₄

Sulfur tetramer

828

S₄

Sulfur tetramer

829

HNO₃

Nitric acid

¹A^'

C_s

830

C₃H₂O

Propadienal

831

C₃H₂O

Propadienal

832

C₂H₂O₂

Ethanedial

¹A_g

C_2h

833

CH₃NO₂

Methane, nitro-

¹A^'

C_s

834

H₃AlO₃

Aluminum hydroxide

835

CH₂CHCHO

Acrolein

¹A^'

C_s

836

CH₃COCH₂

Acetonyl radical

²A^"

C_s

837

Li₂F₂

Lithium fluoride dimer

838

CF₂O

Carbonic difluoride

¹A₁

C_2v

839

CF₂O⁺

Carbonic difluoride cation

840

Cl₂CS

Thiophosgene

¹A₁

C_2v

841

BF₃

Borane, trifluoro-

¹A^'

D_3h

842

BF₃⁺

boron trifluoride cation

843

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

844

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

845

BCl₃⁺

Boron Trichloride cation

846

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

847

CF₂Cl

difluorochloromethyl radical

848

CFCl₂

dichlorofluoromethyl radical

849

ClO₂F

Chloryl fluoride

¹A^'

C_s

850

SSCl₂

Thiothionyl chloride

851

NF₃

Nitrogen trifluoride

¹A₁

C_3v

852

SF₃

Sulfur trifluoride

²A^'

C_s

853

HClO₃

Chloric Acid

¹A^'

C_s

854

HClO₃

Chloric Acid

¹A

C₁

855

CHF₃

Methane, trifluoro-

¹A₁

C_3v

856

SiHF₃

trifluorosilane

857

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

858

CHBrCHBr

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

859

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

860

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

861

CH₂CHCH₂F

Allyl Fluoride

862

CH₂CHCH₂F

Allyl Fluoride

863

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

864

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

865

B₂O₃

diboron trioxide

866

B₂O₃

diboron trioxide

867

C₃H₃NO

Isoxazole

¹A^'

C_s

868

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

869

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

870

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

871

CHCl₂CCH

3,3-dichloropropyne

872

N₃P₃

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

873

C₃H₂O₃

vinylene carbonate

874

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

875

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

876

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

877

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	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	KH	Potassium hydride	kh
17	KH⁺	Potassium hydrogen cation	kh+
18	CuH	Copper monohydride	cuh
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	MgH^-	magnesium monohydride anion	mgh-
26	MgH⁺	magnesium monohydride cation	mgh+
27	CaH	Calcium monohydride	cah
28	CaH⁺	Calcium monohydride cation	cah+
29	ZnH	Zinc monohydride	znh
30	CaH₂	Calcium Hydride	cah2
31	ZnH₂	Zinc hydride	znh2
32	AlH	aluminum monohydride	alh
33	ScH⁺	Scandium monohydride cation	sch+
34	BH₂	boron dihydride	bh2
35	AlH₂	aluminum dihydride	alh2
36	AlH₂^-	aluminum dihydride anion	alh2-
37	AlH₂⁺	aluminum dihydride cation	alh2+
38	BH₃^-	boron trihydride anion	bh3-
39	AlH₄^-	Aluminum tetrahydride anion	alh4-
40	Ti	Titanium atom	ti
41	Ti^-	Titanium atom anion	ti-
42	Ti⁺	Titanium atom cation	ti+
43	Sn	Tin atom	sn
44	Sn⁺	Tin cation	sn+
45	SiH₂^-	silicon dihydride anion	sih2-
46	SiH₂⁺	silicon dihydride cation	sih2+
47	GeH₂	germylene	geh2
48	SiH₃^-	Silyl anion	sih3-
49	CH₄^-	Methane anion	ch4-
50	CH₄⁺	Methane cation	ch4+
51	SiH₄⁺	Silane cation	sih4+
52	SnH₄	Stannane	snh4
53	Sb	Antimony atom	sb
54	NH	Imidogen	nh
55	PH^-	phosphorus monohydride anion	ph-
56	PH⁺	phosphorus monohydride cation	ph+
57	SbH	Antimony monohydride	sbh
58	ND₂	Amidogen-d2	nd2
59	PH₂	Phosphino radical	ph2
60	PH₂^-	Phosphino anion	ph2-
61	PH₂⁺	Phosphino cation	ph2+
62	ND₃	Ammonia-d3	nd3
63	AsH₃	Arsine	ash3
64	SbH₃	Stibine	sbh3
65	PH₄⁺	phosphonium cation	ph4+
66	Cr	Chromium atom	cr
67	Te	Tellurium atom	te
68	Te⁺	Tellurium atom cation	te+
69	DO	Hydroxyl-d	od
70	DS	Mercapto-d	ds
71	TeH	Telluryl radical	teh
72	D₂O	Deuterium oxide	d2o
73	D₂S	Hydrogen sulfide-d2	d2s
74	H₂Te	Hydrogen Telluride	h2te
75	Mn	Manganese atom	mn
76	I	Iodine atom	iodine
77	I^-	Iodine atom anion	iodine-
78	I⁺	Iodine atom cation	iodine+
79	DCl	Hydrochloric acid-d	dcl
80	HI	Hydrogen iodide	hi
81	HI⁺	Hydrogen iodide cation	hi+
82	H₂F⁺	dihydrogen fluoride cation	h2f+
83	H₂I⁺	Iodonium	h2i+
84	Fe	Iron atom	fe
85	Xe	Xenon atom	xe
86	XeH⁺	Xenon, protonated	xeh+
87	Co	Cobalt atom	cobalt
88	Ni	Nickel atom	ni
89	NaLi^-	lithium sodium anion	lina-
90	NaLi⁺	lithium sodium cation	lina+
91	LiK	Lithium Potassium	lik
92	NaK	Sodium Potassium	nak
93	NaK⁺	Sodium Potassium diatomic cation	nak+
94	K₂	Potassium diatomic	k2
95	Cu₂	Copper diatomic	cu2
96	Mg₂^-	magnesium diatomic anion	mg2-
97	Mg₂⁺	magnesium diatomic cation	mg2+
98	Ca₂	Calcium diatomic	ca2
99	Al₂	Aluminum diatomic	al2
100	Al₂^-	aluminum diatomic anion	al2-
101	Al₂⁺	aluminum diatomic cation	al2+
102	LiBH₄	Lithium borohydride	libh4
103	CaC	Calcium monocarbide	cac
104	BC^-	boron monocarbide anion	bc-
105	BC⁺	boron monocarbide cation	bc+
106	SiC⁺	silicon monocarbide cation	sic+
107	Si₂	Silicon diatomic	si2
108	Si₂^-	silcon diatomic anion	si2-
109	Si₂⁺	silcon diatomic cation	si2+
110	C₂H⁺	Ethynyl cation	c2h+
111	ZnCH₂	Zinc methylene	znch2
112	CCH₂	vinylidene	vinylidene
113	CuCH₃	monomethyl copper	cuch3
114	ZnCH₃	Zinc monomethyl	znch3
115	C₂H₄^-	Ethylene anion	c2h4-
116	CH₃CH	methylmethylene	ch3ch
117	CH₂SiH₂	silaethylene	ch2sih2
118	C₂H₅⁺	Ethyl cation	c2h5+
119	CH₃SiH₃	methyl silane	ch3sih3
120	GeH₃CH₃	methyl germane	geh3ch3
121	BeN^-	Beryllium mononitride anion	ben-
122	AlN^-	aluminum mononitride anion	aln-
123	AlN⁺	aluminum mononitride cation	aln+
124	AlN	Aluminum nitride	aln
125	CP	Carbon monophosphide	cp
126	CP^-	carbon monophosphide anion	cp-
127	CP⁺	carbon monophosphide cation	cp+
128	SiN	Silicon nitride	sin
129	SiN^-	silicon mononitride anion	sin-
130	SiN⁺	silicon mononitride cation	sin+
131	SiP⁺	Silicon monophosphide cation	sip+
132	TiN	Titanium mononitride	tin
133	PN^-	phosphorus nitride anion	pn-
134	PN⁺	phosphorus nitride cation	pn+
135	P₂^-	phosphorus diatomic anion	p2-
136	P₂⁺	phosphorus diatomic cation	p2+
137	SbN	Antimony nitride	sbn
138	As₂	Arsenic diatomic	as2
139	HNB	hydrogen nitrogen boron	hnb
140	HNC	hydrogen isocyanide	hnc
141	HCN^-	Hydrogen cyanide anion	hcn-
142	HCP	Phosphaethyne	hcp
143	NNH	Dinitrogen monohydride	nnh
144	HPO	Hydrogen phosphorus oxide	hpo
145	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
146	H₂CN⁺	hydrocyanonium cation	h2cn+
147	HCNH⁺	N-protonated HCN	hcnh+
148	N₂H₂	(E)-diazene	n2h2
149	P₂H₄	Diphosphine	p2h4
150	CH₃NH₂⁺	methyl amine cation	ch3nh2+
151	CH₃PH₂	Methyl phosphine	ch3ph2
152	CH₃NH₃⁺	protonated methylamine	ch3nh3+
153	LiO^-	lithium oxide anion	lio-
154	LiO⁺	lithium oxide cation	lio+
155	NaO^-	sodium oxide anion	nao-
156	NaO⁺	sodium oxide cation	nao+
157	KO	Potassium monoxide	ko
158	KO⁺	Potassium monoxide cation	ko+
159	CuO	Copper Monoxide	cuo
160	BeO^-	Beryllium monoxide anion	beo-
161	BeS	beryllium sulfide	bes
162	MgO	magnesium oxide	mgo
163	MgO^-	magnesium oxide anion	mgo-
164	MgO⁺	magnesium oxide cation	mgo+
165	CaO	Calcium monoxide	cao
166	MgS	magnesium sulfide	mgs
167	MgS^-	magnesium sulfide anion	mgs-
168	MgS⁺	magnesium sulfide cation	mgs+
169	CaS	Calcium sulfide	cas
170	ZnO	zinc monoxide	zno
171	ZnS	Zinc sulfide	zns
172	BeS^-	Beryllium monosulfide anion	bes-
173	BeS⁺	Beryllium monosulfide cation	bes+
174	AlO	Aluminum monoxide	alo
175	AlO^-	Aluminum monoxide anion	alo-
176	AlO⁺	aluminum monoxide cation	alo+
177	BS	boron sulfide	bs
178	BS^-	boron monosulfide anion	bs-
179	BS⁺	boron monosulfide cation	bs+
180	AlS	Aluminum sulfide	als
181	AlS^-	aluminum monosulfide anion	als-
182	AlS⁺	aluminum monosulfide cation	als+
183	CS	carbon monosulfide	cs
184	CS^-	carbon monosulfide anion	cs-
185	CS⁺	carbon monosulfide cation	cs+
186	SiO^-	silicon monoxide anion	sio-
187	SiO⁺	silicon monoxide cation	sio+
188	SiS^-	silicon monosulfide anion	sis-
189	SiS⁺	silicon monosulfide cation	sis+
190	CSe^-	Carbon monoselenide anion	cse-
191	CSe⁺	Carbon monoselenide cation	cse+
192	NS⁺	nitrogen sulfide cation	ns+
193	PO^-	phosphorus monoxide anion	po-
194	PO⁺	phosphorus monoxide cation	po+
195	PS^-	phosphorus monosulfide anion	ps-
196	PS⁺	phosphorus monosulfide cation	ps+
197	AsO	Arsenic monoxide	aso
198	AsSe	Arsenic monoselenide	asse
199	SO^-	sulfur monoxide anion	so-
200	S₂^-	sulfur diatomic anion	s2-
201	S₂⁺	sulfur diatomic cation	s2+
202	SeO^-	selenium monoxide anion	seo-
203	SeO⁺	selenium monoxide cation	seo+
204	SeS	Selenium monosulfide	ses
205	SeS^-	selenium monosulfide anion	ses-
206	SeS⁺	selenium monosulfide cation	ses+
207	TeO	Tellurium monoxide	teo
208	Se₂^-	selenium diatomic anion	se2-
209	Se₂⁺	selenium diatomic cation	se2+
210	Te₂	Tellurium diatomic	te2
211	NaOH	sodium hydroxide	naoh
212	KOH	Potassium hydroxide	koh
213	MgOH	magnesium hydroxide	mgoh
214	CaOH	Calcium monohydroxide	caoh
215	HCS	Thioformyl radical	hcs
216	HCS^-	Thioformyl anion	hcs-
217	HCS⁺	Thioformyl cation	hcs+
218	HNS	Sulfur imide	hns
219	HNS^-	Sulfur imide anion	hns-
220	HO₂^-	Hydroperoxy anion	ho2-
221	CH₃O	Methoxy radical	ch3o
222	CH₃S	thiomethoxy	ch3s
223	NH₃S	sulfidoazane	nh3s
224	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
225	CH₃SeH	Methane selenol	ch3seh
226	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
227	H₂ONH₃	Water Ammonia Dimer	h2onh3
228	LiCl^-	lithium chloride anion	licl-
229	LiCl⁺	lithium chloride cation	licl+
230	NaF^-	sodium fluoride anion	naf-
231	KF	Potassium Fluoride	kf
232	NaCl^-	sodium chloride anion	nacl-
233	NaCl⁺	sodium chloride cation	nacl+
234	KCl	Potassium Chloride	kcl
235	CuF	Copper monofluoride	cuf
236	LiBr^-	lithium bromide anion	libr-
237	LiBr⁺	lithium bromide cation	libr+
238	CuCl	Copper monochloride	cucl
239	NaBr	Sodium Bromide	nabr
240	NaBr^-	sodium bromide anion	nabr-
241	NaBr⁺	sodium bromide cation	nabr+
242	KBr	Potassium Bromide	kbr
243	LiI	Lithium Iodide	lii
244	NaI	Sodium Iodide	nai
245	KI	Potassium Iodide	ki
246	LiF^-	lithium fluoride anion	lif-
247	BeF	Beryllium monofluoride	bef
248	BeF⁺	Beryllium monofluoride cation	bef+
249	BeCl	beryllium monochloride	becl
250	MgF	Magnesium monofluoride	mgf
251	MgF^-	magnesium fluoride anion	mgf-
252	CaF	Calcium monofluoride	caf
253	MgCl	magnesium monochloride	mgcl
254	MgCl^-	magnesium monochloride anion	mgcl-
255	MgCl⁺	magnesium monochloride cation	mgcl+
256	CaCl	calcium monochloride	cacl
257	TiCl	Titanium Monochloride	ticl
258	ZnF^-	Zinc monofluoride anion	znf-
259	ZnF⁺	Zinc monofluoride cation	znf+
260	ZnCl	Zinc monochloride	zncl
261	CaBr	Calcium monobromide	cabr
262	BeCl^-	beryllium monochloride anion	becl-
263	BeCl⁺	beryllium monochloride cation	becl+
264	AlF^-	Aluminum monofluoride anion	alf-
265	AlF⁺	Aluminum monofluoride cation	alf+
266	BCl	boron monochloride	bcl
267	BCl^-	boron monochloride anion	bcl-
268	BCl⁺	boron monochloride cation	bcl+
269	AlCl^-	aluminum monochloride anion	alcl-
270	AlCl⁺	aluminum monochloride cation	alcl+
271	AlI	Aluminum monoiodide	ali
272	CF^-	carbon monofluoride anion	cf-
273	CCl	carbon monochloride	ccl
274	CCl^-	carbon monochloride anion	ccl-
275	CCl⁺	carbon monochloride cation	ccl+
276	SiCl^-	silicon monochloride anion	sicl-
277	SiCl⁺	silicon monochloride cation	sicl+
278	NF	nitrogen fluoride	nf
279	NCl^-	nitrogen monochloride anion	ncl-
280	PF	phosphorus monofluoride	pf
281	PF^-	phosphorus monofluoride anion	pf-
282	PF⁺	phosphorus monofluoride cation	pf+
283	PCl	phosphorus chloride	pcl
284	PCl^-	phosphorus monochloride anion	pcl-
285	PCl⁺	phosphorus monochloride cation	pcl+
286	SbF	Antimony monofluoride	sbf
287	SbCl	Antimony monochloride	sbcl
288	ClO^-	chlorine monoxide anion	clo-
289	SF^-	sulfur monofluoride anion	sf-
290	SCl^-	sulfur monochloride anion	scl-
291	IO	Iodine monoxide	io
292	ClF^-	clorine monofluoride anion	clf-
293	BrF^-	bromine fluoride anion	brf-
294	BrF⁺	bromine fluoride cation	brf+
295	BrCl^-	bromine chloride anion	brcl-
296	BrCl⁺	bromine chloride cation	brcl+
297	IF	Iodine monofluoride	if
298	ICl	Iodine monochloride	icl
299	IBr	Iodine monobromide	ibr
300	I₂	Iodine diatomic	i2
301	I₂⁺	Iodine diatomic cation	i2+
302	DOCl	Hypochlorous acid-d	docl
303	HOI	Hypoiodous acid	hoi
304	FHF	Hydrogen difluoride	fhf
305	NH₂F	monofluoroamine	nh2f
306	H₂F₂	Hydrogen fluoride dimer	h2f2
307	SiH₃Br	bromosilane	sih3br
308	CH₃I	methyl iodide	ch3i
309	SiH₃I	Silyl Iodide	sih3i
310	C₃⁺	carbon trimer cation	c3+
311	C₃H₃	cyclopropenyl radical	cpr
312	C₃H₃	Propargyl radical	propargyl
313	C₃H₃^-	Propargyl anion	c3h3-
314	C₃H₃⁺	cyclopropenyl cation	cpr+
315	C₃H₃⁺	Propargyl cation	c3h3+
316	C₃H₅	Allyl radical	allyl
317	C₃H₅⁺	Allyl cation	allyl+
318	CH₃CHCH	1-propenyl radical	ch3chch
319	Zn(CH₃)₂	dimethyl zinc	dmz
320	C₃H₆	Cyclopropane	c3h6
321	C₃H₇⁺	cyclopropane, protonated	c3h7+
322	SiH₂(CH₃)₂	dimethylsilane	dms
323	KCN	Potassium cyanide	kcn
324	CuCN	Copper cyanide	cucn
325	N₃^-	azide anion	n3-
326	HCCN	cyanomethylene	hccn
327	HCNN	diazomethyl radical	hcnn
328	CH₂N₂	diazirine	ch2n2
329	CH₂NN	diazomethane	ch2nn
330	NH₂CN	cyanamide	cyanamide
331	CH₃CN^-	acetonitrile anion	ch3cn-
332	CH₃CN⁺	Acetonitrile cation	ch3cn+
333	CH₃NC	methyl isocyanide	ch3nc
334	CHNCH₂	2H-Azirine	c157164
335	CHNHCH	1H-Azirine	chnhch
336	H₂CCNH	Ethenimine	ch2cnh
337	H₂CNCH	methyleneaminomethylene	ch2nch
338	HCCNH₂	Ethynamine	hccnh2
339	NCNH₃⁺	Cyanamide, protonated	ncnh3+
340	CH₂CHNH	vinylazine	ch2chnh
341	CH₃CHN	methylmethaniminyl radical	ch3chn
342	NHCHNH₂	aminomethanimine	cn2h4
343	C₂H₅N	Aziridine	c2h5n
344	CH₂CHNH₂	aminoethene	aminoethene
345	CH₂NCH₃	N-methylmethanimine	nmm
346	CH₃CHNH	ethanimine	ethanimine
347	NH₂BHNH₂	diaminoborane	nh2bhnh2
348	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
349	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
350	CH₃NHCH₃	Dimethylamine	ch3nhch3
351	CH₃PHCH₃	dimethylphosphine	ch3phch3
352	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
353	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
354	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
355	CNO^-	fulminate	cno-
356	NCO^-	cyanate	nco-
357	SCN	thiocyanato radical	scn
358	SCN^-	thiocyanide anion	scn-
359	BO₂	Boron dioxide	bo2
360	BO₂^-	Boron dioxide anion	bo2-
361	BO₂⁺	Boron dioxide cation	bo2+
362	N₂O⁺	Nitrous oxide cation	n2o+
363	PPO	Phosphorus oxide phosphide	ppo
364	CO₂^-	Carbon dioxide anion	co2-
365	OCS⁺	Carbonyl sulfide cation	cos+
366	SiO₂	silicon dioxide	sio2
367	CS₂⁺	Carbon disulfide cation	cs2+
368	SiS₂	Silicon disulfide	sis2
369	CSe₂	Carbon diselenide	cse2
370	SCTe	Carbon sulfide Telluride	scte
371	NO₂^-	Nitrogen dioxide anion	no2-
372	PO₂	Phosphorus dioxide	po2
373	PO₂^-	Phosphorus dioxide anion	po2-
374	PO₂⁺	Phosphorus dioxide cation	po2+
375	AsO₂	Aresenic dioxide	aso2
376	O₃^-	Ozone anion	o3-
377	O₃⁺	Ozone cation	o3+
378	SO₂^-	Sulfur dioxide anion	so2-
379	SO₂⁺	Sulfur dioxide cation	so2+
380	S₃^-	Sulfur trimer anion	s3-
381	TeO₂	Tellurium Dioxide	teo2
382	CS₂H⁺	Carbon disulfide, protonated	cs2h+
383	HNCO	Isocyanic acid	hnco
384	HOCN	cyanic acid	hocn
385	HNCS	Isothiocyanic acid	hncs
386	HSCN	thiocyanic acid	hscn
387	HCO₂^-	formate anion	hco2-
388	HNNO	nitrosoazane	hnno
389	HNNO⁺	Nitrous oxide, N-protonated	hnno+
390	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
391	HOCO⁺	Hydrocarboxyl cation	hoco+
392	HNO₂	Nitrous acid	hno2
393	HNO₂⁺	nitrous acid cation	hno2+
394	SO₂H⁺	protonated sulfur dioxide	so2h+
395	CH₂CO⁺	Ketene cation	ch2co+
396	HCCOH	ethynol	hccoh
397	CH₂O₂	Dioxirane	diox
398	H₂O₃	Hydrogen trioxide	h2o3
399	HSSSH	trisulfane	hsssh
400	NaOCH₃	Sodium methoxide	naoch3
401	CH₂CHO	Vinyloxy radical	ch2cho
402	CH₃CO	Acetyl radical	ch3co
403	CH₃CO^-	Acetyl anion	ch3co-
404	CH₃CO⁺	acetyl cation	ch3co+
405	CH₂NOH	formaldoxime	ch2noh
406	CH₃NO	nitrosomethane	ch3no
407	CHSNH₂	thioformamide	chsnh2
408	CH₂OOH	CH2OOH radical	ch2ooh
409	CH₃OO	methylperoxy radical	ch3oo
410	CH₃OO^-	methylperoxy anion	ch3oo-
411	CH₃OO⁺	methylperoxy cation	ch3oo+
412	CH₂CHOH	ethenol	ch2choh
413	CH₃CHS	Thioacetaldehyde	ch3chs
414	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
415	CH₂(OH)₂	methanediol	ch2o2h2
416	CH₃OOH	Methyl peroxide	ch3ooh
417	H₂OH₂CO	water formaldehyde dimer	h2oh2co
418	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
419	CH₃CH₂O	Ethoxy radical	ethoxy
420	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
421	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
422	CH₃OCH₂	methoxymethyl radical	ch3och2
423	NH₂CH₂OH	aminomethanol	nh2ch2oh
424	CH₃CH₂OH	Ethanol	etoh
425	CH₃OCH₃	Dimethyl ether	meome
426	CH₃SeCH₃	dimethylselenide	dmse
427	CH₃OHH₂O	methanol water dimer	ch3ohh2o
428	H₂OCH₃OH	water methanol dimer	h2och3oh
429	CuF₂	Copper difluoride	cuf2
430	ZnF₂	Zinc difluoride	znf2
431	FCN	Cyanogen fluoride	fcn
432	ClCN	chlorocyanogen	clcn
433	ICN	Cyanogen iodide	icn
434	BeF₂	Beryllium fluoride	bef2
435	BeCl₂	Beryllium chloride	becl2
436	MgCl₂	Magnesium dichloride	mgcl2
437	CaCl₂	Calcium Chloride	cacl2
438	ZnCl₂	Zinc dichloride	zncl2
439	CaBr₂	Calcium dibromide	cabr2
440	CaF₂	Calcium difluoride	caf2
441	BrNO	Nitrosyl bromide	brno
442	INO	Nitrosyl iodide	ino
443	CF₂^-	Difluoromethylene anion	cf2-
444	CF₂⁺	Difluoromethylene cation	cf2+
445	SiF₂⁺	Silicon difluoride cation	sif2+
446	CCl₂	dichloromethylene	ccl2
447	CCl₂^-	dichloromethylene anion	ccl2-
448	CCl₂⁺	dichloromethylene cation	ccl2+
449	SiCl₂	Dichlorosilylene	sicl2
450	CBr₂	dibromomethylene	cbr2
451	FOO	Dioxygen monofluoride radical	foo
452	ClOO	chloroperoxy radical	cloo
453	ClOO⁺	chloroperoxy cation	cloo+
454	OClO⁺	Chlorine dioxide cation	oclo+
455	ClS₂	Sulfur chloride	cls2
456	NF₂	Difluoroamino radical	nf2
457	NF₂⁺	Difluoroamino cation	nf2+
458	F₂O	Difluorine monoxide	f2o
459	SF₂⁺	sulfur difluoride cation	sf2+
460	Cl₂O	Dichlorine monoxide	cl2o
461	BrOCl	Bromine hypochlorite	brocl
462	BrOBr	Bromine oxide	brobr
463	F₃^-	trifluoride anion	f3-
464	Cl₃^-	trichloride anion	cl3-
465	I₃^-	triiodide	i3-
466	HCCF⁺	fluoroacetylene cation	hccf+
467	HCCCl	Chloroacetylene	hcccl
468	HCCBr	bromoacetylene	hccbr
469	HFCO	formyl fluoride	hfco
470	HFCO⁺	formyl fluoride cation	hfco+
471	COHCl	Formyl chloride	cohcl
472	COHBr	Formyl bromide	cohbr
473	BHF₂	Difluoroborane	bhf2
474	BHCl₂	Borane, dichloro-	bhcl2
475	CHCl₂	dichloromethyl radical	chcl2
476	CHBr₂	dibromomethyl radical	chbr2
477	HOClO	Chlorous acid	hoclo
478	CH₂FCl	fluorochloromethane	ch2fcl
479	CH₂BrF	Methane, bromofluoro-	ch2fbr
480	CH₂FI	fluoroiodomethane	ch2fi
481	CH₂ClI	chloroiodomethane	ch2cli
482	CH₂BrI	bromoiodomethane	ch2bri
483	CH₂I₂	Diiodomethane	ch2i2
484	SiH₂Cl₂	dichlorosilane	sih2cl2
485	CH₂CHF⁺	fluoroethene cation	ch2chf+
486	C₂H₃Cl	Ethene, chloro-	ch2chcl
487	C₂H₃Br	vinyl bromide	c2h3br
488	C₂H₃I	Vinyl iodide	c2h3i
489	CH₃OCl	methyl hypochlorite	ch3ocl
490	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
491	CHClCH₃	1-chloroethyl radical	chclch3
492	C₂H₅F	fluoroethane	c2h5f
493	CH₃CH₂Cl	Ethyl chloride	c2h5cl
494	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
495	C₂H₅Br	Ethyl bromide	etbr
496	C₂H₅I	Ethyl iodide	c2h5i
497	XeF₂	Xenon difluoride	xef2
498	B₄H₁₀	Tetraborane(10)	b4h10
499	C₄⁺	Carbon tetramer cation	c4+
500	C₄H₂	Diacetylene	c4h2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

AlH

aluminum monohydride

alh

ScH⁺

Scandium monohydride cation

sch+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₄^-

Aluminum tetrahydride anion

alh4-

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂

germylene

geh2

SiH₃^-

Silyl anion

sih3-

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

Antimony atom

Imidogen

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

ND₃

Ammonia-d3

nd3

AsH₃

Arsine

ash3

SbH₃

Stibine

sbh3

PH₄⁺

phosphonium cation

ph4+

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Mg₂^-

magnesium diatomic anion

mg2-

Mg₂⁺

magnesium diatomic cation

mg2+

Ca₂

Calcium diatomic

ca2

Al₂

Aluminum diatomic

al2

100

Al₂^-

aluminum diatomic anion

al2-

101

Al₂⁺

aluminum diatomic cation

al2+

102

LiBH₄

Lithium borohydride

libh4

103

CaC

Calcium monocarbide

cac

104

BC^-

boron monocarbide anion

bc-

105

BC⁺

boron monocarbide cation

bc+

106

SiC⁺

silicon monocarbide cation

sic+

107

Si₂

Silicon diatomic

si2

108

Si₂^-

silcon diatomic anion

si2-

109

Si₂⁺

silcon diatomic cation

si2+

110

C₂H⁺

Ethynyl cation

c2h+

111

ZnCH₂

Zinc methylene

znch2

112

CCH₂

vinylidene

113

CuCH₃

monomethyl copper

cuch3

114

ZnCH₃

Zinc monomethyl

znch3

115

C₂H₄^-

Ethylene anion

c2h4-

116

CH₃CH

methylmethylene

ch3ch

117

CH₂SiH₂

silaethylene

ch2sih2

118

C₂H₅⁺

Ethyl cation

c2h5+

119

CH₃SiH₃

methyl silane

ch3sih3

120

GeH₃CH₃

methyl germane

geh3ch3

121

BeN^-

Beryllium mononitride anion

ben-

122

AlN^-

aluminum mononitride anion

aln-

123

AlN⁺

aluminum mononitride cation

aln+

124

AlN

Aluminum nitride

aln

125

Carbon monophosphide

126

CP^-

carbon monophosphide anion

cp-

127

CP⁺

carbon monophosphide cation

cp+

128

SiN

Silicon nitride

sin

129

SiN^-

silicon mononitride anion

sin-

130

SiN⁺

silicon mononitride cation

sin+

131

SiP⁺

Silicon monophosphide cation

sip+

132

TiN

Titanium mononitride

tin

133

PN^-

phosphorus nitride anion

pn-

134

PN⁺

phosphorus nitride cation

pn+

135

P₂^-

phosphorus diatomic anion

p2-

136

P₂⁺

phosphorus diatomic cation

p2+

137

SbN

Antimony nitride

sbn

138

As₂

Arsenic diatomic

as2

139

HNB

hydrogen nitrogen boron

hnb

140

HNC

hydrogen isocyanide

hnc

141

HCN^-

Hydrogen cyanide anion

hcn-

142

HCP

Phosphaethyne

hcp

143

NNH

Dinitrogen monohydride

nnh

144

HPO

Hydrogen phosphorus oxide

hpo

145

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

146

H₂CN⁺

hydrocyanonium cation

h2cn+

147

HCNH⁺

N-protonated HCN

hcnh+

148

N₂H₂

(E)-diazene

n2h2

149

P₂H₄

Diphosphine

p2h4

150

CH₃NH₂⁺

methyl amine cation

ch3nh2+

151

CH₃PH₂

Methyl phosphine

ch3ph2

152

CH₃NH₃⁺

protonated methylamine

ch3nh3+

153

LiO^-

lithium oxide anion

lio-

154

LiO⁺

lithium oxide cation

lio+

155

NaO^-

sodium oxide anion

nao-

156

NaO⁺

sodium oxide cation

nao+

157

Potassium monoxide

158

KO⁺

Potassium monoxide cation

ko+

159

CuO

Copper Monoxide

cuo

160

BeO^-

Beryllium monoxide anion

beo-

161

BeS

beryllium sulfide

bes

162

MgO

magnesium oxide

mgo

163

MgO^-

magnesium oxide anion

mgo-

164

MgO⁺

magnesium oxide cation

mgo+

165

CaO

Calcium monoxide

cao

166

MgS

magnesium sulfide

mgs

167

MgS^-

magnesium sulfide anion

mgs-

168

MgS⁺

magnesium sulfide cation

mgs+

169

CaS

Calcium sulfide

cas

170

ZnO

zinc monoxide

zno

171

ZnS

Zinc sulfide

zns

172

BeS^-

Beryllium monosulfide anion

bes-

173

BeS⁺

Beryllium monosulfide cation

bes+

174

AlO

Aluminum monoxide

alo

175

AlO^-

Aluminum monoxide anion

alo-

176

AlO⁺

aluminum monoxide cation

alo+

177

boron sulfide

178

BS^-

boron monosulfide anion

bs-

179

BS⁺

boron monosulfide cation

bs+

180

AlS

Aluminum sulfide

als

181

AlS^-

aluminum monosulfide anion

als-

182

AlS⁺

aluminum monosulfide cation

als+

183

carbon monosulfide

184

CS^-

carbon monosulfide anion

cs-

185

CS⁺

carbon monosulfide cation

cs+

186

SiO^-

silicon monoxide anion

sio-

187

SiO⁺

silicon monoxide cation

sio+

188

SiS^-

silicon monosulfide anion

sis-

189

SiS⁺

silicon monosulfide cation

sis+

190

CSe^-

Carbon monoselenide anion

cse-

191

CSe⁺

Carbon monoselenide cation

cse+

192

NS⁺

nitrogen sulfide cation

ns+

193

PO^-

phosphorus monoxide anion

po-

194

PO⁺

phosphorus monoxide cation

po+

195

PS^-

phosphorus monosulfide anion

ps-

196

PS⁺

phosphorus monosulfide cation

ps+

197

AsO

Arsenic monoxide

aso

198

AsSe

Arsenic monoselenide

asse

199

SO^-

sulfur monoxide anion

so-

200

S₂^-

sulfur diatomic anion

s2-

201

S₂⁺

sulfur diatomic cation

s2+

202

SeO^-

selenium monoxide anion

seo-

203

SeO⁺

selenium monoxide cation

seo+

204

SeS

Selenium monosulfide

ses

205

SeS^-

selenium monosulfide anion

ses-

206

SeS⁺

selenium monosulfide cation

ses+

207

TeO

Tellurium monoxide

teo

208

Se₂^-

selenium diatomic anion

se2-

209

Se₂⁺

selenium diatomic cation

se2+

210

Te₂

Tellurium diatomic

te2

211

NaOH

sodium hydroxide

naoh

212

KOH

Potassium hydroxide

koh

213

MgOH

magnesium hydroxide

mgoh

214

CaOH

Calcium monohydroxide

caoh

215

HCS

Thioformyl radical

hcs

216

HCS^-

Thioformyl anion

hcs-

217

HCS⁺

Thioformyl cation

hcs+

218

HNS

Sulfur imide

hns

219

HNS^-

Sulfur imide anion

hns-

220

HO₂^-

Hydroperoxy anion

ho2-

221

CH₃O

Methoxy radical

ch3o

222

CH₃S

thiomethoxy

ch3s

223

NH₃S

sulfidoazane

nh3s

224

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

225

CH₃SeH

Methane selenol

ch3seh

226

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

227

H₂ONH₃

Water Ammonia Dimer

h2onh3

228

LiCl^-

lithium chloride anion

licl-

229

LiCl⁺

lithium chloride cation

licl+

230

NaF^-

sodium fluoride anion

naf-

231

Potassium Fluoride

232

NaCl^-

sodium chloride anion

nacl-

233

NaCl⁺

sodium chloride cation

nacl+

234

KCl

Potassium Chloride

kcl

235

CuF

Copper monofluoride

cuf

236

LiBr^-

lithium bromide anion

libr-

237

LiBr⁺

lithium bromide cation

libr+

238

CuCl

Copper monochloride

cucl

239

NaBr

Sodium Bromide

nabr

240

NaBr^-

sodium bromide anion

nabr-

241

NaBr⁺

sodium bromide cation

nabr+

242

KBr

Potassium Bromide

kbr

243

LiI

Lithium Iodide

lii

244

NaI

Sodium Iodide

nai

245

Potassium Iodide

246

LiF^-

lithium fluoride anion

lif-

247

BeF

Beryllium monofluoride

bef

248

BeF⁺

Beryllium monofluoride cation

bef+

249

BeCl

beryllium monochloride

becl

250

MgF

Magnesium monofluoride

mgf

251

MgF^-

magnesium fluoride anion

mgf-

252

CaF

Calcium monofluoride

caf

253

MgCl

magnesium monochloride

mgcl

254

MgCl^-

magnesium monochloride anion

mgcl-

255

MgCl⁺

magnesium monochloride cation

mgcl+

256

CaCl

calcium monochloride

cacl

257

TiCl

Titanium Monochloride

ticl

258

ZnF^-

Zinc monofluoride anion

znf-

259

ZnF⁺

Zinc monofluoride cation

znf+

260

ZnCl

Zinc monochloride

zncl

261

CaBr

Calcium monobromide

cabr

262

BeCl^-

beryllium monochloride anion

becl-

263

BeCl⁺

beryllium monochloride cation

becl+

264

AlF^-

Aluminum monofluoride anion

alf-

265

AlF⁺

Aluminum monofluoride cation

alf+

266

BCl

boron monochloride

bcl

267

BCl^-

boron monochloride anion

bcl-

268

BCl⁺

boron monochloride cation

bcl+

269

AlCl^-

aluminum monochloride anion

alcl-

270

AlCl⁺

aluminum monochloride cation

alcl+

271

AlI

Aluminum monoiodide

ali

272

CF^-

carbon monofluoride anion

cf-

273

CCl

carbon monochloride

ccl

274

CCl^-

carbon monochloride anion

ccl-

275

CCl⁺

carbon monochloride cation

ccl+

276

SiCl^-

silicon monochloride anion

sicl-

277

SiCl⁺

silicon monochloride cation

sicl+

278

nitrogen fluoride

279

NCl^-

nitrogen monochloride anion

ncl-

280

phosphorus monofluoride

281

PF^-

phosphorus monofluoride anion

pf-

282

PF⁺

phosphorus monofluoride cation

pf+

283

PCl

phosphorus chloride

pcl

284

PCl^-

phosphorus monochloride anion

pcl-

285

PCl⁺

phosphorus monochloride cation

pcl+

286

SbF

Antimony monofluoride

sbf

287

SbCl

Antimony monochloride

sbcl

288

ClO^-

chlorine monoxide anion

clo-

289

SF^-

sulfur monofluoride anion

sf-

290

SCl^-

sulfur monochloride anion

scl-

291

Iodine monoxide

292

ClF^-

clorine monofluoride anion

clf-

293

BrF^-

bromine fluoride anion

brf-

294

BrF⁺

bromine fluoride cation

brf+

295

BrCl^-

bromine chloride anion

brcl-

296

BrCl⁺

bromine chloride cation

brcl+

297

Iodine monofluoride

298

ICl

Iodine monochloride

icl

299

IBr

Iodine monobromide

ibr

300

I₂

Iodine diatomic

301

I₂⁺

Iodine diatomic cation

i2+

302

DOCl

Hypochlorous acid-d

docl

303

HOI

Hypoiodous acid

hoi

304

FHF

Hydrogen difluoride

fhf

305

NH₂F

monofluoroamine

nh2f

306

H₂F₂

Hydrogen fluoride dimer

h2f2

307

SiH₃Br

bromosilane

sih3br

308

CH₃I

methyl iodide

ch3i

309

SiH₃I

Silyl Iodide

sih3i

310

C₃⁺

carbon trimer cation

c3+

311

C₃H₃

cyclopropenyl radical

cpr

312

C₃H₃

Propargyl radical

propargyl

313

C₃H₃^-

Propargyl anion

c3h3-

314

C₃H₃⁺

cyclopropenyl cation

cpr+

315

C₃H₃⁺

Propargyl cation

c3h3+

316

C₃H₅

Allyl radical

allyl

317

C₃H₅⁺

Allyl cation

allyl+

318

CH₃CHCH

1-propenyl radical

ch3chch

319

Zn(CH₃)₂

dimethyl zinc

dmz

320

C₃H₆

Cyclopropane

c3h6

321

C₃H₇⁺

cyclopropane, protonated

c3h7+

322

SiH₂(CH₃)₂

dimethylsilane

dms

323

KCN

Potassium cyanide

kcn

324

CuCN

Copper cyanide

cucn

325

N₃^-

azide anion

n3-

326

HCCN

cyanomethylene

hccn

327

HCNN

diazomethyl radical

hcnn

328

CH₂N₂

diazirine

ch2n2

329

CH₂NN

diazomethane

ch2nn

330

NH₂CN

cyanamide

331

CH₃CN^-

acetonitrile anion

ch3cn-

332

CH₃CN⁺

Acetonitrile cation

ch3cn+

333

CH₃NC

methyl isocyanide

ch3nc

334

CHNCH₂

2H-Azirine

c157164

335

CHNHCH

1H-Azirine

chnhch

336

H₂CCNH

Ethenimine

ch2cnh

337

H₂CNCH

methyleneaminomethylene

ch2nch

338

HCCNH₂

Ethynamine

hccnh2

339

NCNH₃⁺

Cyanamide, protonated

ncnh3+

340

CH₂CHNH

vinylazine

ch2chnh

341

CH₃CHN

methylmethaniminyl radical

ch3chn

342

NHCHNH₂

aminomethanimine

cn2h4

343

C₂H₅N

Aziridine

c2h5n

344

CH₂CHNH₂

aminoethene

345

CH₂NCH₃

N-methylmethanimine

nmm

346

CH₃CHNH

ethanimine

347

NH₂BHNH₂

diaminoborane

nh2bhnh2

348

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

349

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

350

CH₃NHCH₃

Dimethylamine

ch3nhch3

351

CH₃PHCH₃

dimethylphosphine

ch3phch3

352

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

353

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

354

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

355

CNO^-

fulminate

cno-

356

NCO^-

cyanate

nco-

357

SCN

thiocyanato radical

scn

358

SCN^-

thiocyanide anion

scn-

359

BO₂

Boron dioxide

bo2

360

BO₂^-

Boron dioxide anion

bo2-

361

BO₂⁺

Boron dioxide cation

bo2+

362

N₂O⁺

Nitrous oxide cation

n2o+

363

PPO

Phosphorus oxide phosphide

ppo

364

CO₂^-

Carbon dioxide anion

co2-

365

OCS⁺

Carbonyl sulfide cation

cos+

366

SiO₂

silicon dioxide

sio2

367

CS₂⁺

Carbon disulfide cation

cs2+

368

SiS₂

Silicon disulfide

sis2

369

CSe₂

Carbon diselenide

cse2

370

SCTe

Carbon sulfide Telluride

scte

371

NO₂^-

Nitrogen dioxide anion

no2-

372

PO₂

Phosphorus dioxide

po2

373

PO₂^-

Phosphorus dioxide anion

po2-

374

PO₂⁺

Phosphorus dioxide cation

po2+

375

AsO₂

Aresenic dioxide

aso2

376

O₃^-

Ozone anion

o3-

377

O₃⁺

Ozone cation

o3+

378

SO₂^-

Sulfur dioxide anion

so2-

379

SO₂⁺

Sulfur dioxide cation

so2+

380

S₃^-

Sulfur trimer anion

s3-

381

TeO₂

Tellurium Dioxide

teo2

382

CS₂H⁺

Carbon disulfide, protonated

cs2h+

383

HNCO

Isocyanic acid

hnco

384

HOCN

cyanic acid

hocn

385

HNCS

Isothiocyanic acid

hncs

386

HSCN

thiocyanic acid

hscn

387

HCO₂^-

formate anion

hco2-

388

HNNO

nitrosoazane

hnno

389

HNNO⁺

Nitrous oxide, N-protonated

hnno+

390

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

391

HOCO⁺

Hydrocarboxyl cation

hoco+

392

HNO₂

Nitrous acid

hno2

393

HNO₂⁺

nitrous acid cation

hno2+

394

SO₂H⁺

protonated sulfur dioxide

so2h+

395

CH₂CO⁺

Ketene cation

ch2co+

396

HCCOH

ethynol

hccoh

397

CH₂O₂

Dioxirane

diox

398

H₂O₃

Hydrogen trioxide

h2o3

399

HSSSH

trisulfane

hsssh

400

NaOCH₃

Sodium methoxide

naoch3

401

CH₂CHO

Vinyloxy radical

ch2cho

402

CH₃CO

Acetyl radical

ch3co

403

CH₃CO^-

Acetyl anion

ch3co-

404

CH₃CO⁺

acetyl cation

ch3co+

405

CH₂NOH

formaldoxime

ch2noh

406

CH₃NO

nitrosomethane

ch3no

407

CHSNH₂

thioformamide

chsnh2

408

CH₂OOH

CH2OOH radical

ch2ooh

409

CH₃OO

methylperoxy radical

ch3oo

410

CH₃OO^-

methylperoxy anion

ch3oo-

411

CH₃OO⁺

methylperoxy cation

ch3oo+

412

CH₂CHOH

ethenol

ch2choh

413

CH₃CHS

Thioacetaldehyde

ch3chs

414

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

415

CH₂(OH)₂

methanediol

ch2o2h2

416

CH₃OOH

Methyl peroxide

ch3ooh

417

H₂OH₂CO

water formaldehyde dimer

h2oh2co

418

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

419

CH₃CH₂O

Ethoxy radical

ethoxy

420

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

421

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

422

CH₃OCH₂

methoxymethyl radical

ch3och2

423

NH₂CH₂OH

aminomethanol

nh2ch2oh

424

CH₃CH₂OH

Ethanol

etoh

425

CH₃OCH₃

Dimethyl ether

meome

426

CH₃SeCH₃

dimethylselenide

dmse

427

CH₃OHH₂O

methanol water dimer

ch3ohh2o

428

H₂OCH₃OH

water methanol dimer

h2och3oh

429

CuF₂

Copper difluoride

cuf2

430

ZnF₂

Zinc difluoride

znf2

431

FCN

Cyanogen fluoride

fcn

432

ClCN

chlorocyanogen

clcn

433

ICN

Cyanogen iodide

icn

434

BeF₂

Beryllium fluoride

bef2

435

BeCl₂

Beryllium chloride

becl2

436

MgCl₂

Magnesium dichloride

mgcl2

437

CaCl₂

Calcium Chloride

cacl2

438

ZnCl₂

Zinc dichloride

zncl2

439

CaBr₂

Calcium dibromide

cabr2

440

CaF₂

Calcium difluoride

caf2

441

BrNO

Nitrosyl bromide

brno

442

INO

Nitrosyl iodide

ino

443

CF₂^-

Difluoromethylene anion

cf2-

444

CF₂⁺

Difluoromethylene cation

cf2+

445

SiF₂⁺

Silicon difluoride cation

sif2+

446

CCl₂

dichloromethylene

ccl2

447

CCl₂^-

dichloromethylene anion

ccl2-

448

CCl₂⁺

dichloromethylene cation

ccl2+

449

SiCl₂

Dichlorosilylene

sicl2

450

CBr₂

dibromomethylene

cbr2

451

FOO

Dioxygen monofluoride radical

foo

452

ClOO

chloroperoxy radical

cloo

453

ClOO⁺

chloroperoxy cation

cloo+

454

OClO⁺

Chlorine dioxide cation

oclo+

455

ClS₂

Sulfur chloride

cls2

456

NF₂

Difluoroamino radical

nf2

457

NF₂⁺

Difluoroamino cation

nf2+

458

F₂O

Difluorine monoxide

f2o

459

SF₂⁺

sulfur difluoride cation

sf2+

460

Cl₂O

Dichlorine monoxide

cl2o

461

BrOCl

Bromine hypochlorite

brocl

462

BrOBr

Bromine oxide

brobr

463

F₃^-

trifluoride anion

f3-

464

Cl₃^-

trichloride anion

cl3-

465

I₃^-

triiodide

i3-

466

HCCF⁺

fluoroacetylene cation

hccf+

467

HCCCl

Chloroacetylene

hcccl

468

HCCBr

bromoacetylene

hccbr

469

HFCO

formyl fluoride

hfco

470

HFCO⁺

formyl fluoride cation

hfco+

471

COHCl

Formyl chloride

cohcl

472

COHBr

Formyl bromide

cohbr

473

BHF₂

Difluoroborane

bhf2

474

BHCl₂

Borane, dichloro-

bhcl2

475

CHCl₂

dichloromethyl radical

chcl2

476

CHBr₂

dibromomethyl radical

chbr2

477

HOClO

Chlorous acid

hoclo

478

CH₂FCl

fluorochloromethane

ch2fcl

479

CH₂BrF

Methane, bromofluoro-

ch2fbr

480

CH₂FI

fluoroiodomethane

ch2fi

481

CH₂ClI

chloroiodomethane

ch2cli

482

CH₂BrI

bromoiodomethane

ch2bri

483

CH₂I₂

Diiodomethane

ch2i2

484

SiH₂Cl₂

dichlorosilane

sih2cl2

485

CH₂CHF⁺

fluoroethene cation

ch2chf+

486

C₂H₃Cl

Ethene, chloro-

ch2chcl

487

C₂H₃Br

vinyl bromide

c2h3br

488

C₂H₃I

Vinyl iodide

c2h3i

489

CH₃OCl

methyl hypochlorite

ch3ocl

490

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

491

CHClCH₃

1-chloroethyl radical

chclch3

492

C₂H₅F

fluoroethane

c2h5f

493

CH₃CH₂Cl

Ethyl chloride

c2h5cl

494

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

495

C₂H₅Br

Ethyl bromide

etbr

496

C₂H₅I

Ethyl iodide

c2h5i

497

XeF₂

Xenon difluoride

xef2

498

B₄H₁₀

Tetraborane(10)

b4h10

499

C₄⁺

Carbon tetramer cation

c4+

500

C₄H₂

Diacetylene

c4h2

501

C₄H₂⁺

diacetlyene cation

c4h2+

502

C₂H₃CCH

1-Buten-3-yne

c2h3cch

503

C₄H₄

cyclobutadiene

cbd

504

H₂CCCCH₂

Butatriene

h2cccch2

505

C₄H₆

1-Methylcyclopropene

c3100047

506

C₄H₆

Cyclobutene

c822355

507

C₄H₆

Methylenecyclopropane

c6142730

508

CH₂CCHCH₃

1,2-Butadiene

butad12

509

CH₂CHCHCH₂

1,3-Butadiene

c106990

510

CH₃CCCH₃

2-Butyne

c503173

511

CHCCH₂CH₃

1-Butyne

c107006

512

CH₃CHCHCH₂

methylallyl radical

c4h7

513

C₄H₈

methylcyclopropane

mcp

514

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

515

CH₂CHCH₂CH₃

1-Butene

bute1

516

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

517

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

518

B(CH₃)₃

trimethylborane

bme3

519

Al(CH₃)₃

trimethyl aluminum

tma

520

C(CH₃)₃

Tert-butyl radical

tbutyl

521

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

522

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

523

CH₃CH(CH₃)CH₃

Isobutane

isobutane

524

SiH(CH₃)₃

trimethylsilane

trimsi

525

C₂N₂⁺

Cyanogen cation

c2n2+

526

P₄

Phosphorus tetramer

527

HCCCN

Cyanoacetylene

hcccn

528

C₃H₃N

acrylonitrile

ch2chcn

529

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

530

CH₃N₃

methyl azide

ch3n3

531

NH₂CCNH₂

Diaminoacetylene

daa

532

NH₂CH₂CN

Aminoacetonitrile

aan

533

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

534

C₂H₅CN

ethyl cyanide

c2h5cn

535

C₄H₆

Bicyclo[1.1.0]butane

c157335

536

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

537

H₂NCHCHNH₂

diaminoethylene

dae

538

CH₆N₃⁺

guanidinium

ch6n3+

539

C₃H₇N

Cyclopropylamine

cpram

540

CH₇N₃

triaminomethane

tam

541

C₃H₇N

Azetidine

azet

542

C₄H₈

cyclobutane

cbutane

543

C₂H₈N₂

Ethylenediamine

ethdiam

544

CH₃NHNHCH₃

dimethyl hydrazine

dmh

545

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

546

N(CH₃)₃

Trimethylamine

trimeam

547

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

548

P(CH₃)₃

trimethylphosphine

tmp

549

N(SiH₃)₃

trisilylamine

tsa

550

As(CH₃)₃

trimethyl arsine

tmas

551

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

552

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

553

Li₂O₂

dilithium dioxide

li2o2

554

K₂O₂

dipotassium dioxide

k2o2

555

B₂O₂

Diboron dioxide

b2o2

556

CO₃

Carbon trioxide

co3

557

CO₃^--

carbonate

co3--

558

CS₃^--

Carbonotrithioate

cs3--

559

NO₃

Nitrogen trioxide

no3

560

NO₃⁺

nitrogen trioxide cation

no3+

561

SO₃^-

Sulfur trioxide anion

so3-

562

SO₃⁺

Sulfur trioxide cation

so3+

563

SeO₃

selenium trioxide

seo3

564

TeO₃

Tellurium trioxide

teo3

565

HCO₃^-

bicarbonate anion

hco3-

566

HSO₃

Hydroxysulfonyl radical

hso3

567

NH₂NO₂

nitramide

nh2no2

568

C₂H₂CO

cyclopropenone

c2h2co

569

HCCCHO

2-propynal

hcccho

570

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

571

H₂CO₃

Carbonic acid

h2co3

572

H₂CS₃

thiocarbonic acid

h2cs3

573

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

574

H₂SO₃

Sulfurous acid

h2so3

575

C₂H₃NO

Nitrosoethylene

c2h3no

576

CH₃NCO

methylisocyante

ch3nco

577

HOCH₂CN

cyanomethanol

hoch2cn

578

CH₃COO^-

acetate anion

ch3coo-

579

CH₃ONO

Methyl nitrite

ch3ono

580

NH₂COOH

Carbamic acid

nh2cooh

581

H₃BO₃

Boric acid

h3bo3

582

H₃CO₃⁺

carbonic acid, protonated

h3co3+

583

C₃H₄O

2-Propyn-1-ol

c107197

584

C₃H₄O

allenol

c9000071

585

C₃H₄O

Cyclopropanone

cpone

586

C₃H₄O

Methylketene

c6004440

587

NH₂CONH₂

Urea

urea

588

NH₂CONH₂⁺

Urea cation

urea+

589

NH₂CSNH₂

Thiourea

thiourea

590

C₂H₄O₂

1,3-dioxetane

c2h4o2

591

CH₃COOH

Acetic acid

ch3cooh

592

CH₃OCHO

methyl formate

ch3ocho

593

CHOCH₂OH

hydroxy acetaldehyde

haa

594

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

595

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

596

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

597

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

598

HCOOHH₂O

Formic acid water dimer

hcoohh2o

599

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

600

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

601

CH₃C(OH)=NH

Ethaninidic acid

eia

602

CH₃CHNOH

Acetaldoxime

acetaldoxime

603

CH₃CONH₂

Acetamide

acetamide

604

HCONHCH₃

N-methylformamide

nmfa

605

CH₃CSNH₂

Ethanethioamide

ch3csnh2

606

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

607

H₂NCOHNH₂⁺

urea, protonated

ureah+

608

C₂H₅OO

ethylperoxy radical

c2h5oo

609

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

610

C₃H₅OH

Cyclopropanol

cproh

611

C₃H₆O

2-Propen-1-ol

c107186

612

C₃H₆O

Acetone enol

enol

613

C₃H₆O

Oxetane

oxetane

614

C₃H₆O

Propylene oxide

prox

615

CH₃CH₂CHO

Propanal

propanal

616

CH₃COCH₃

Acetone

acetone

617

CH₃COCH₃^-

acetone anion

ch3coch3-

618

C₃H₆S

Thietane

thietane

619

C₃H₆S

Thiirane, methyl-

methiirane

620

CH₃CSCH₃

Thioacetone

ch3csch3

621

C₂H₆O₂

1,2-Ethanediol

ethdiol

622

CH₃OOCH₃

dimethylperoxide

dmp

623

CH₃SOCH₃

Dimethyl sulfoxide

dmso

624

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

625

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

626

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

627

HOCH₂CH₂NH₂

monoethanolamine

mea

628

C₃H₇OH

1-Propanol

proh

629

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

630

CH₃OC₂H₅

Ethane, methoxy-

etome

631

C₃H₇SH

1-Propanethiol

prsh

632

CH₃CHSHCH₃

2-Propanethiol

isoprsh

633

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

634

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

635

Na₂F₂

Sodium Fluoride Dimer

na2f2

636

Na₂Cl₂

Disodium dichloride

na2cl2

637

C₂F₂

difluoroacetylene

c2f2

638

C₂Cl₂

dichloroacetylene

c2cl2

639

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

640

FNO₂

Nitryl fluoride

fno2

641

FONO

Nitrosyl hypofluorite

fono

642

ClNO₂

Nitryl chloride

clno2

643

ClONO

chlorine nitrite

clono

644

BrONO

Bromine nitrite

brono

645

N₂F₂

(Z)-Difluorodiazene

n2f2_z

646

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

647

COFCl

Carbonic chloride fluoride

cofcl

648

CCl₂O

Phosgene

cl2co

649

COBr₂

Carbonic dibromide

cobr2

650

BF₃^-

Borane, trifluoro- anion

bf3-

651

BClF₂

Chlorodifluoroborane

bclf2

652

AlF₂Cl

Aluminum chloride difluoride

alclf2

653

ScF₃

Scandium trifluoride

ScF3

654

AlFCl₂

Aluminum dichloride fluoride

alcl2f

655

AlCl₃

Aluminum trichloride

alcl3

656

GaCl₃

Gallium trichloride

gacl3

657

BBr₃

Boron tribromide

bbr3

658

AlBr₃

Aluminum Bromide

albr3

659

ClO₃

Chlorine trioxide

clo3

660

ClO₃^-

chlorate anion

clo3-

661

BrO₃^-

Bromate anion

bro3-

662

CF₃

Trifluoromethyl radical

cf3

663

CF₃^-

Trifluoromethyl anion

cf3-

664

CF₃⁺

Trifluoromethyl cation

cf3+

665

SiF₃

Silicon trifluoride radical

sif3

666

SiF₃⁺

Silicon trifluoride cation

sif3+

667

CCl₃

Trichloromethyl radical

ccl3

668

CCl₃^-

Trichloromethyl anion

ccl3-

669

CCl₃⁺

Trichloromethyl cation

ccl3+

670

SiCl₃

trichlorosilyl radical

sicl3

671

SiCl₃⁺

trichlorosilyl cation

sicl3+

672

CBr₃

tribromomethyl radical

cbr3

673

FOOF

Perfluoroperoxide

foof

674

F₂SO

Thionyl Fluoride

f2so

675

ClOOCl

Dichlorine dioxide

cloocl

676

FSSF

Difluorodisulfane

fssf

677

S₂F₂

Thio-thionyl fluoride

s2f2

678

SOCl₂

thionyl chloride

socl2

679

SeOCl₂

selenium oxychloride

seocl2

680

NF₃^-

Nitrogen trifluoride anion

nf3-

681

NF₃⁺

Nitrogen trifluoride cation

nf3+

682

PF₃

Phosphorus trifluoride

pf3

683

NCl₃

nitrogen trichloride

ncl3

684

AsF₃

Arsenic trifluoride

asf3

685

PCl₃

Phosphorus trichloride

pcl3

686

SbF₃

Antimony Trifluoride

sbf3

687

AsCl₃

Arsenous trichloride

ascl3

688

SbCl₃

Antimony Trichloride

sbcl3

689

NBr₃

Nitrogen Tribromide

nbr3

690

PBr₃

Phosphorus tribromide

pbr3

691

AsBr₃

Arsenic tribromide

asbr3

692

NI₃

Nitrogen triiodide

ni3

693

PI₃

Phosphorus triiodide

pi3

694

ClSSCl

Disulfur dichloride

s2cl2

695

ClF₃

Chlorine trifluoride

clf3

696

BrF₃

Bromine trifluoride

brf3

697

IF₃

iodone trifluoride

if3

698

CHF₂Cl

difluorochloromethane

chf2cl

699

CHFCl₂

fluorodichloromethane

chfcl2

700

CDCl₃

trichloromethane-d

cdcl3

701

CHCl₃

Chloroform

chcl3

702

SiHCl₃

Trichlorosilane

sihcl3

703

CHFClBr

fluorochlorobromomethane

chfclbr

704

CHF₂I

difluoroiodomethane

chf2i

705

CHBr₂F

dibromofluoromethane

chbr2f

706

CHFClI

fluorochloroiodomethane

chfcli

707

CHCl₂I

dichloroiodomethane

chcl2i

708

CHClBr₂

Methane, dibromochloro-

chclbr2

709

CHBr₃

bromoform

chbr3

710

CHI₃

Iodoform

chi3

711

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

712

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

713

C₂H₂F₂

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

c2h2f2e

714

C₂H₂F₂

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

c2h2f2z

715

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

716

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

717

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

718

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

719

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

720

CHClCHCl

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

chclchcle

721

CHClCHCl

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

chclchclz

722

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

723

CHBrCHBr

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

chbrchbre

724

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

725

CH₃COF

Acetyl fluoride

ch3cof

726

CH₂ClCHO

chloroacetaldehyde

ch2clcho

727

CH₃COCl

Acetyl Chloride

ch3cocl

728

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

729

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

730

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

731

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

732

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

733

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

734

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

735

CH₂CFCH₃

2-fluoropropene

2fpro

736

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

737

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

738

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

739

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

740

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

741

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

742

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

743

CH₂FCH₂CH₃

1-Fluoropropane

prf1

744

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

745

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

746

CH₃CH₂CH₂Br

n-propyl bromide

prbr

747

CH₃CHBrCH₃

i-propyl bromide

iprbr

748

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

749

B₅H₉

pentaborane9

b5h9

750

C₅H₄

pentatetraene

ptrene

751

C₅H₅

cyclopentadienyl radical

c5h5

752

C₅H₅^-

cylopentadienyl anion

c5h5-

753

C₅H₆

1,3-Cyclopentadiene

c542927

754

C₅H₆

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

c78808

755

C₅H₆

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

c2004695

756

C₅H₆

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

c1574409

757

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

758

C₅H₆

Cyclopropylacetylene

c6746947

759

C₅H₆

Propellane

propellane

760

C₅H₇

1,3-pentadienyl radical

pdyl

761

C₅H₇

cyclopentenyl radical

cpyl

762

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

763

C₅H₈

1,2-Pentadiene

c591957

764

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

765

C₅H₈

1,3-Pentadiene, (E)-

c2004708

766

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

767

C₅H₈

1,4-Pentadiene

c591935

768

C₅H₈

1-pentyne

a1pentyne

769

C₅H₈

2,3-Pentadiene

c591968

770

C₅H₈

Bicyclo[1.1.1]pentane

bcp

771

C₅H₈

Cyclobutane, methylene-

c1120565

772

C₅H₈

Cyclopentene

c142290

773

C₅H₈

Ethenylcyclopropane

c693867

774

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

775

C₅H₁₀

1-Butene, 2-methyl-

c563462

776

C₅H₁₀

2-Butene, 2-methyl-

c513359

777

C₅H₁₀

2-Pentene, (E)-

c646048

778

C₅H₁₀

2-Pentene, (Z)-

c627203

779

C₅H₁₀

Cyclopentane

c287923

780

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

781

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

782

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

783

C₅H₁₂

Butane, 2-methyl-

buta2

784

C₅H₁₂

Pentane

pentane

785

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

786

Si(CH₃)₄

tetramethylsilane

tms

787

N₂O₃

Dinitrogen trioxide

n2o3

788

C₃H₂N₂

Malononitrile

c3h2n2

789

CH₂N₄

1H-Tetrazole

1htz

790

C₃H₃N₂

imidazolyl radical

791

C₃H₃N₂^-

imidizolyl anion

im-

792

C₂H₃N₃

1H-1,2,4-Triazole

c288880

793

C₄H₄N

pyrrolide radical

c4h4n

794

C₄H₄N^-

pyrrolide anion

c4h4n-

795

C₃H₄N₂

1H-Imidazole

1himidaz

796

C₃H₄N₂

1H-Pyrazole

1hpyraz

797

C₃H₄N₂

2H-Imidazole

imid2h

798

C₃H₄N₂

4H-Imidazole

imid4h

799

C₄H₅N

(E)-2-Butenenitrile

c627269

800

C₄H₅N

(Z)-2-Butenenitrile

c1190767

801

C₄H₅N

2H-pyrrole

pyrrole2

802

C₄H₅N

3H-pyrrole

pyrrole3

803

C₄H₅N

Cyclopropanecarbonitrile

c5500210

804

C₄H₅N

Pyrrole

pyrrole

805

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

806

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

807

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

808

C₄H₆N⁺

pyrrole, protonated

ppyr

809

C₃H₆N₂

3-Aminopropionitrile

c151188

810

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

811

CH₃CH₂CH₂CN

Butanenitrile

c109740

812

C₅H₈

Bicyclo[2.1.0]pentane

c185944

813

C₅H₈

Spiropentane

c157404

814

C₄H₉N

Cyclobutylamine

cbam

815

C₄H₉N

Pyrrolidine

pyrrolidine

816

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

817

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

818

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

819

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

820

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

821

NH(C₂H₅)₂

diethylamine

dea

822

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

823

C₃O₂⁺

Carbon suboxide cation

c3o2+

824

MgCO₃

Magnesium Carbonate

mgco3

825

BeCO₃

Beryllium Carbonate

beco3

826

CaCO₃

Calcium Carbonate

caco3

827

ONONO

Nitrosyl nitrite

onono

828

PO₄^---

phosphate

po4---

829

SO₄^--

sulfate

so4--

830

HOONO₂

peroxy nitric acid

hoono2

831

HSO₄^-

bisulfate anion

hso4-

832

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

833

C₃H₂O₂

Propiolic acid

c3h2o2

834

CHOCOOH

oxo acetic acid

oaa

835

CHOOCHO

diformyl ether

choocho

836

H₂SO₄

Sulfuric acid

h2so4

837

H₂SeO₄

Selenic acid

h2seo4

838

C₃H₃NO

Oxazole

oxazole

839

C₃H₃NS

Thiazole

thiazole

840

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

841

CH₃NO₃

Methyl nitrate

ch3no3

842

H₃PO₄

Phosphoric Acid

h3po4

843

C₄H₄O

Furan

furan

844

C₄H₄O⁺

Furan cation

furan+

845

CH₃COCCH

3-butyn-2-one

c1423605

846

C₄H₄S

Thiophene

furans

847

C₄H₄Se

selenophene

c4h4se

848

C₃H₄O₂

β–Propiolactone

beta

849

C₃H₄O₂

2-Propenoic acid

propenoic2

850

C₃H₄O₂

Methyl glyoxal

megly

851

C₃H₄O₂

propanedial

852

C₃H₄O₂

propenalol

853

HOCHCCHOH

allenediol

aldiol

854

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

855

C₂H₄O₃

trioxolane124

triox

856

HOCH₂COOH

Hydroxyacetic acid

hac

857

CH₂CHCONH₂

Acrylamide

c79061

858

CH₃OCH₂CN

Methoxyacetonitrile

c1738369

859

CH₅N₃S

Hydrazinecarbothioamide

c79196

860

H₂NCH₂COOH

Glycine

glycine

861

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

862

C₄H₆O

cis-2-butenal

butenal2c

863

C₄H₆O

Cyclobutanone

cbutone

864

C₄H₆O

Furan, 2,3-dihydro-

furan23h

865

C₄H₆O

Furan, 2,5-dihydro-

furan25h

866

CH₂CHOCHCH₂

Vinyl ether

vinylether

867

CHOCHCHCH₃

2-Butenal

butenal2

868

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

869

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

870

CH₂CHSCHCH₂

Divinyl sulfide

divis

871

C₂H₆N₂O

Urea, methyl-

c598505

872

C₃H₆O₂

1,3-Dioxolane

dioxolane

873

CH₃CH₂COOH

Propanoic Acid

propanoic

874

CH₃COOCH₃

methyl acetate

aame

875

HCOOC₂H₅

Ethyl formate

faee

876

C₂H₆O₂S

Dimethyl sulfone

c67710

877

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

878

C₃H₇NO

dimethylformamide

dmf

879

C₃H₇NO

Propanamide

propanam

880

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

881

C₄H₈O

Cyclobutanol

c2919235

882

C₄H₈O

Furan, tetrahydro-

thf

883

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

884

CH₃COCH₂CH₃

2-Butanone

buta2one

885

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

886

CHOCH₂CH₂CH₃

Butanal

butanal

887

C₄H₈S

Thiophene, tetrahydro-

tht

888

C₃H₈O₂

1,3-Propanediol

c504632

889

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

890

C₃H₈O₂

Methane, dimethoxy-

c109875

891

C₃H₈O₂

Propylene glycol

c57556

892

C₃H₈S₂

1,3-Propanedithiol

c109808

893

C₄H₁₀O

1-Butanol

butanol1

894

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

895

C₄H₁₀O

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

butanol2

896

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

897

C₄H₁₀O

Ethoxy ethane

etoet

898

C₄H₁₀O

Methyl propyl ether

meopr

899

C₄H₁₀O

Propane, 2-methoxy-

c598538

900

C₄H₁₀O⁺

1-Butanol cation

butanol1+

901

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

tbush

902

C₂H₅SC₂H₅

Diethyl sulfide

etset

903

C₄H₉SH

1-Butanethiol

bush

904

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

905

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

906

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

907

FNO₃

Fluorine nitrate

fno3

908

ClONO₂

Chlorine nitrate

clono2

909

BrONO₂

Bromine nitrate

brono2

910

TiCl₄

Titanium tetrachloride

ticl4

911

ClO₄^-

perchlorate anion

clo4-

912

BF₄^-

tetrafluoroboron anion

bf4-

913

ClFO₃

Perchloryl fluoride

clfo3

914

SO₂Cl₂

Sulfuryl chloride

so2cl2

915

F₃NO

Nitrogen trifluoride oxide

f3no

916

F₃PO

Phosphoryl fluoride

pf3o

917

Cl₃PO

Phosphoryl chloride

pcl3o

918

CF₄

Carbon tetrafluoride

cf4

919

SiF₄

Silicon tetrafluoride

sif4

920

TiF₄

Titanium tetrafluoride

tif4

921

CFCl₃

Trichloromonofluoromethane

cfcl3

922

CF₃Br

Bromotrifluoromethane

cf3br

923

GeF₄

Germanium tetrafluoride

gef4

924

CCl₄

Carbon tetrachloride

ccl4

925

CCl₄⁺

Carbon tetrachloride cation

ccl4+

926

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

927

SiCl₄

Silane, tetrachloro-

sicl4

928

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

929

CF₃I

trifluoroiodomethane

cf3i

930

CBrCl₃

Methane, bromotrichloro-

cbrcl3

931

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

932

GeCl₄

Germanium Tetrachloride

gecl4

933

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

934

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

935

CCl₃I

trichloroiodomethane

ccl3i

936

CFBr₃

fluorotribromomethane

cfbr3

937

CFClBrI

fluorochlorobromoiodomethane

cfclbri

938

CBr₃Cl

tribromochloromethane

cbr3cl

939

CF₂I₂

difluorodiiodomethane

cf2i2

940

CBr₄

Carbon tetrabromide

cbr4

941

CCl₂I₂

dichlorodiiodomethane

ccl2i2

942

SiBr₄

Silicon tetrabromide

sibr4

943

CBr₃I

tribromoiododmethane

cbr3i

944

GeBr₄

Germanium tetrabromide

gebr4

945

CI₄

tetraiodomethane

ci4

946

SiI₄

silicon tetraiodide

sii4

947

ClOF₃

Chlorine trifluoride oxide

clof3

948

SeF₄

Selenium tetrafluoride

sef4

949

SCl₄

Sulfur tetrachloride

scl4

950

C₂HF₃

Trifluoroethylene

c2hf3

951

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

952

CHClCCl₂

Trichloroethylene

chclccl2

953

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

954

HClO₄

perchloric acid

hclo4

955

HSO₃F

Fluorosulfonic acid

hso3f

956

CF₃OH

trifluoromethanol

cf3oh

957

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

958

CHClCCHCl

1,3-dichloroallene

chclcchcl

959

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

960

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

961

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

962

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

963

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

964

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

965

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

966

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

967

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

968

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

969

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

970

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

971

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

972

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

973

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

974

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

975

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

976

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

977

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

978

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

979

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

980

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

981

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

982

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

983

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

984

CH₃CClCHCH₃

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

bute2cl2e

985

CH₃CClCHCH₃

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

bute2cl2z

986

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

987

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

988

C₄H₉F

1-fluorobutane

butaf1

989

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

990

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

991

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

992

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

993

XeF₄

Xenon tetrafluoride

xef4

994

C₂H₂N₂O

Furazan

furazan

995

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

996

NH₃BF₃

Amminetrifluoroboron

nh3bf3

997

C₆H₂

hexatriyne

c6h2

998

C₆H₄

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

c6h4e

999

C₆H₄

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

c6h4z

1000

C₆H₄

Benzyne

benzyne

1001

C₆H₅

phenyl

1002

C₆H₅^-

phenyl anion

phenyl-

1003

C₆H₆

Prismane

prismane

1004

C₆H₆

1,2,4,5-Hexatetraene

ht1245

1005

C₆H₆

2,4-Hexadiyne

hexadiyne

1006

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

1007

C₆H₆

Benzene

benzene

1008

C₆H₆

Benzvalene

1009

C₆H₆

Dewar Benzene

dewar

1010

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

1011

C₆H₆

Trimethylenecycopropane

tmcp

1012

C₆H₆⁺

Benzene cation

c6h6+

1013

C₆H₇⁺

benzene, protonated

c6h7+

1014

C₆H₈

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

c821078

1015

C₆H₈

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

c59660650

1016

C₆H₈

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

hexatri135

1017

C₆H₈

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

hetr234c

1018

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

1019

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

1020

C₆H₈

3-Methylenecyclopentene

c930267

1021

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

1022

C₆H₈

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

c30830207

1023

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

1024

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

1025

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

1026

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

1027

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

1028

C₆H₁₀

1,5-Hexadiene

c592427

1029

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

1030

C₆H₁₀

1-Hexyne

hexyne1

1031

C₆H₁₀

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

hexdi24ee

1032

C₆H₁₀

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

hexdi24ez

1033

C₆H₁₀

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

hexdi24zz

1034

C₆H₁₀

2-Hexyne

c764352

1035

C₆H₁₀

3-Hexyne

hexyne3

1036

C₆H₁₀

cyclohexene

1037

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

1038

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

1039

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

1040

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

1041

C₆H₁₂

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

dmcb12t

1042

C₆H₁₂

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

dmcb13t

1043

C₆H₁₂

(E)-2-Hexene

e2hexene

1044

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

1045

C₆H₁₂

(E)-hex-3-ene

e3hexene

1046

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

1047

C₆H₁₂

(Z)-hex-2-ene

z2hexene

1048

C₆H₁₂

(Z)-hex-3-ene

z3hexene

1049

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

1050

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

1051

C₆H₁₂

3-methylenepentane

c760214

1052

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

1053

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

1054

C₆H₁₂

Cyclohexane

cyclohexane

1055

C₆H₁₂

Cyclopentane, methyl-

c96377

1056

C₆H₁₂

Ethylcyclobutane

c4806615

1057

C₆H₁₂

hex-1-ene

hexene1

1058

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

1059

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

1060

C₆H₁₄

Hexane

hexane

1061

C₆H₁₄

Pentane, 2-methyl-

penta2

1062

C₆H₁₄

Pentane, 3-methyl-

penta3

1063

C₄N₂

2-Butynedinitrile

c4n2

1064

C₄H₂N₂

Fumaronitrile

c4h2n2

1065

C₂H₂N₄

sym-tetrazine

ttz

1066

C₃H₃N₃

1,3,5-Triazine

triazine135

1067

CH₃N₅

5-Aminotetrazole

c4418615

1068

C₄H₄N₂

1,3-Diazine

diazine13

1069

C₄H₄N₂

Pyrazine

pyrazine

1070

C₄H₄N₂

Pyridazine

pyridazine

1071

C₄H₄N₂

Succinonitrile

c110612

1072

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

1073

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

1074

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

1075

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

1076

C₅H₅N

E-2,4-pentadienenitrile

bdcn

1077

C₅H₅N

Pyridine

pyridine

1078

B₃N₃H₆

borazine

1079

C₆H₆

Fulvene

fulvene

1080

C₅H₆N⁺

Pyridinium

c5h6n

1081

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

1082

C₅H₇N

(E)-2-Pentenenitrile

c26294984

1083

C₅H₇N

(E)-3-Pentenenitrile

c16529661

1084

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

1085

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

1086

C₅H₇N

Cyclobutanecarbonitrile

c4426113

1087

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

1088

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

1089

C₅H₉N

Pentanenitrile

c110598

1090

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

1091

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

1092

C₅H₁₁N

Cyclopentanamine

cypentam

1093

C₅H₁₁N

Piperidine

piper

1094

C₄H₁₂N₂

1,2-Butanediamine

c4426486

1095

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

1096

Li₂CO₃

Lithium Carbonate

li2co3

1097

Na₂CO₃

Sodium Carbonate

na2co3

1098

C₂O₄^--

oxalate anion

c2o4

1099

MgSO₄

Magnesium Sulfate

mgso4

1100

N₂O₄

Dinitrogen tetroxide

n2o4

1101

C₂H₂O₄

Oxalic Acid

oxalic

1102

C₂H₃NO₃

Oxamic acid

oxamic

1103

C₄H₄O₂

2(5H)-Furanone

furanone

1104

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

1105

C₂H₄N₂O₂

Oxalamide

oxalamide

1106

C₂H₄N₂S₂

Ethanedithioamide

c79403

1107

C₂H₄CO₃

Ethylene carbonate

etco3

1108

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

1109

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

1110

C₂H₄O₄

Formic acid dimer

fadimer

1111

C₄H₅NO

3-Methylisoxazole

isox3m

1112

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

1113

C₄H₅NS

4-Methylthiazole

c693958

1114

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

1115

C₅H₆O

2H-Pyran

pyran2

1116

C₅H₆O

2-methylfuran

furan2m

1117

C₅H₆O

3-Methylfuran

furan3m

1118

C₅H₆O

Pentadienal

pdal

1119

C₅H₆S

Thiophene, 2-methyl-

c554143

1120

C₅H₆S

Thiophene, 3-methyl-

c616444

1121

C₄H₆O₂

γ–Butyrolactone

c96480

1122

C₄H₆O₂

2,3-Butanedione

c431038

1123

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

1124

C₄H₆O₂

Crotonic Acid

crot

1125

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

1126

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

1127

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

1128

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

1129

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

1130

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

1131

C₄H₆OS

Vinyl sulfoxide

c1115157

1132

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

1133

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

1134

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

1135

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

1136

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

1137

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

1138

C₄H₇NO

2-Pyrrolidinone

c616455

1139

C₄H₇NO

Ethoxyacetonitrile

etoaccn

1140

C₄H₇NO

Methacrylamide

c79390

1141

C₄H₇NO

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

c1120645

1142

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

1143

C₃H₇ONO

Propyl nitrite

prono

1144

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

1145

CH₃CH(NH₂)COOH

Alanine

alanine

1146

CH₃NHCH₂COOH

Sarcosine

sarcosine

1147

NH₂CH₂CH₂COOH

β–alanine

betaalanine

1148

NH₂COOC₂H₅

Urethane

urethane

1149

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

1150

C₅H₈O

Cyclopentanone

c120923

1151

C₅H₈O

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

c1487156

1152

C₅H₈O

Methyl cyclopropyl ketone

c765435

1153

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

1154

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

1155

NH₂CONHC₂H₅

Urea, ethyl-

c625525

1156

C₄H₈O₂

1,3-Dioxane

dioxan13

1157

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

1158

C₄H₈O₂

1,4-Dioxane

dioxan14

1159

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

1160

C₄H₈O₂

Ethyl acetate

c141786

1161

C₄H₈OS

s-Ethyl thioacetate

c625605

1162

C₃H₈O₃

1,2,3-Propanetriol

glycerin

1163

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

1164

C₄H₉NO

Butanamide

c541355

1165

C₄H₉NO

Propanamide, 2-methyl-

c563837

1166

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

1167

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

1168

C₅H₁₀O

2-methylbutyraldehyde

2meba

1169

C₅H₁₀O

2-Pentanone

mpk

1170

C₅H₁₀O

3-Pentanone

dek

1171

C₅H₁₀O

Cyclopentanol

c96413

1172

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

1173

C₅H₁₀O

Pentanal

pal

1174

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

1175

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

1176

C₅H₁₀S

Cyclopentanethiol

c1679078

1177

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

1178

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

1179

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

1180

C₄H₁₀O₂

1,3-Butanediol

budiol13

1181

C₄H₁₀O₂

1,4-Butanediol

budiol14

1182

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

1183

C₄H₁₀OS

Diethyl sulfoxide

c70291

1184

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

1185

C₄H₁₁NO

Diethylhydroxylamine

c3710847

1186

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

1187

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

1188

C₅H₁₂O

1-Pentanol

pentanol1

1189

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

1190

C₅H₁₂O

2-Pentanol

peol2

1191

C₅H₁₂O

3-Pentanol

pentan3ol

1192

C₅H₁₂O

Butane, 1-methoxy-

meobu

1193

C₅H₁₂O

Propane, 1-ethoxy-

proet

1194

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

1195

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

1196

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

1197

C₅H₁₂S

1-Pentanethiol

c110667

1198

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

1199

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

1200

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

1201

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

1202

C₅H₁₂S

Ethyl propyl sulfide

c4110503

1203

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

1204

C₅H₁₂S

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

c6163640

1205

C₄F₂

difluorobutadiyne

c4f2

1206

ClCOClCO

Oxalyl chloride

oxcl

1207

CF₃CN

Acetonitrile, trifluoro-

cf3cn

1208

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

1209

B₂F₄

Diboron tetrafluoride

b2f4

1210

B₂Cl₄

Diboron tetrachloride

b2cl4

1211

C₂F₄

Tetrafluoroethylene

c2f4

1212

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

1213

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

1214

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

1215

CFClCClF

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

cfclcclf

1216

CFClCFCl

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

cfclcfcl

1217

C₂FCl₃

fluorotrichloroethene

c2fcl3

1218

C₂Cl₄

Tetrachloroethylene

c2cl4

1219

C₂Br₄

tetrabromoethene

c2br4

1220

CF₃OF

Trifluoromethylhypofluorite

cf3of

1221

SiF₅^-

silicon pentafluoride anion

sif5-

1222

SOF₄

Sulfur tetrafluoride oxide

sof4

1223

PF₅

Phosphorus pentafluoride

pf5

1224

AsF₅

Arsenic pentafluoride

asf5

1225

PCl₅

Phosphorus pentachloride

pcl5

1226

SF₅

Sulfur pentafluoride

sf5

1227

SF₅⁺

pentafluoro sulfur cation

sf5+

1228

SbCl₅

Antimony pentachloride

sbcl5

1229

BrF₅

bromine pentafluoride

brf5

1230

ClF₅

chlorinepentafluoride

clf5

1231

IF₅

pentafluoroiodine

if5

1232

CF₃CHO

trifluoroacetaldehyde

cf3cho

1233

CCl₃CHO

trichloroacetaldehyde

ccl3cho

1234

CHFClCHClF

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

chfclchclf

1235

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

1236

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

1237

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

1238

CHFClCHFCl

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

chfclchfcl

1239

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

1240

CHCl₂CHCl₂

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

chcl2chcl2

1241

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

1242

CF₃COOH

trifluoroacetic acid

cf3cooh

1243

C₄H₃ClO

Furan, 2-chloro

fur2cl

1244

C₄H₃ClO

Furan,3-chloro

fur3cl

1245

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

1246

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

1247

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

1248

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

1249

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

1250

C₄H₈Cl₂

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

c2211678

1251

C₄H₈Cl₂

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

c4028562

1252

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

1253

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

1254

C₄H₈O₂

Butanoic acid

bua

1255

C₆H₅CH₂

benzyl radical

benzyl

1256

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

1257

C₆H₅CH₃

toluene

1258

C₇H₈

cycloheptatriene

cht

1259

C₇H₈

Norbornadiene

norbor

1260

C₇H₈

Quadricyclane

qucy

1261

C₇H₁₂

Norbornane

nor

1262

C₇H₁₄

cycloheptane

c7h14

1263

C₇H₁₆

2-methylhexane

2mhex

1264

C₇H₁₆

3-methylhexane

hex3m

1265

C₇H₁₆

heptane

1266

CH(CN)₃

tricyanomethane

mecn3

1267

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

1268

C₆H₇N

2-Methylpyridine

1269

C₆H₅NH₂

aniline

1270

C₆H₁₃N

2-Methylpiperidine

pip2m

1271

C₆H₁₃N

cyclohexanamine

cham

1272

C₆H₁₅N

triethylamine

tea

1273

N₂O₅

Dinitrogen pentoxide

n2o5

1274

C₄H₂O₃

Maleic Anhydride

malan

1275

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

1276

C₅H₄O₂

furfural

1277

C₆H₅O

phenoxy radical

phenoxy

1278

C₅H₅NO

2(1H)-Pyridinone

c72762006

1279

C₅H₅NO

2(3H)-Pyridinone

c9000048

1280

C₅H₅NO

2(5H)-Pyridinone

c9000037

1281

C₅H₅NO

2-Pyridinol

c109104

1282

C₅H₅NO

3(2H)-Pyridinone

c9000004

1283

C₅H₅NO

3(4H)-Pyridinone

c9000026

1284

C₅H₅NO

3(6H)-Pyridinone

c9000015

1285

C₅H₅NO

3-Pyridinol

c109002

1286

C₅H₅NO

4(1H)-Pryidinone

c9000060

1287

C₅H₅NO

4(3H)-Pryidinone

c9000059

1288

C₅H₅NO

4-Pyridinol

c626642

1289

C₆H₅OH

phenol

1290

C₆H₆O

2,4-Cyclohexadienone

c24599573

1291

C₆H₆O

2,5-Cyclohexadienone

c5664335

1292

C₆H₅SH

Benzenethiol

phsh

1293

HO₂CCHNH₂CH₂OH

Serine

serine

1294

C₅H₈O₂

Acetylacetone

acac

1295

C₄H₈O₂S

Sulfolane

sulfolane

1296

C₇H₁₀

Norbornene

norbornene

1297

CH(C₂H₃)₃

trivinyl methane

tvm

1298

C₆H₁₀O

cyclohexanone

chexo

1299

C₆H₁₂O

hexanal

c6h12o

1300

C₃H₇OC₃H₇

di-n-propyl ether

propr

1301

F₂CCCF₂

tetrafluoroallene

pfa

1302

CF₃COO^-

trifluoro acetate anion

cf3coo-

1303

CF₃COF

trifluoroacetyl fluoride

cf3cof

1304

CF₃COCl

trifluoroacetyl chloride

cf3cocl

1305

PF₆

Hexafluorophosphate neutral

pf6

1306

PF₆^-

Hexafluorophosphate ion

pf6-

1307

SeF₆

Selenium hexafluoride

sef6

1308

SF₅Cl

sulfur chloropentafluoride

sf5cl

1309

CF₃CHF₂

pentafluoroethane

cf3chf2

1310

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

1311

CF₃CHCl₂

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

cf3chcl2

1312

CHCl₂CClF₂

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

chcl2cclf2

1313

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

1314

C₆H₅F

Fluorobenzene

bzf

1315

C₆H₅Cl

chlorobenzene

bzcl

1316

C₆H₅Br

bromobenzene

bzbr

1317

C₈H₆

Calicene

calicene

1318

C₆H₅CCH

phenylacetylene

phac

1319

C₈H₆

benzocyclobutadiene

bcbd

1320

C₈H₆

Pentalene

pentalene

1321

C₆H₅CHCH₂

Styrene

styrene

1322

C₈H₈

cubane

1323

C₈H₈

cyclooctatetraene

cot

1324

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1325

CH₃C₆H₄CH₃

meta-xylene

mxylene

1326

CH₃C₆H₄CH₃

paraxylene

pxylene

1327

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1328

C₈H₁₆

cyclooctane

cyclooct

1329

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1330

C₈H₁₈

Octane

c8h18

1331

C₆H₅CN

phenyl cyanide

phcn

1332

C₆H₁₂N₂

Triethylenediamine

ted

1333

C₄O₄^--

squarate dianion

c4o4--

1334

S₄N₄

Tetrasulfur tetranitride

s4n4

1335

S₈

Octasulfur

1336

C₆H₄O₂

parabenzoquinone

pbq

1337

C₄H₄N₂O₂

Uracil

uracil

1338

C₆H₅OCH₃

Anisole

anisole

1339

C₅H₉NO₂

Proline

proline

1340

C₆H₁₂O₂

Methyl pivalate

c598981

1341

C₆H₁₂O₂

Hexanoic acid

hexa

1342

C₄F₄

tetrafluorcyclobutadiene

c4f4

1343

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1344

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1345

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

cf2clcf2cl

1346

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1347

CF₂ClCFCl₂

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

cf2clcfcl2

1348

CF₃CCl₃

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

cf3ccl3

1349

C₂F₆

hexafluoroethane

c2f6

1350

C₂Cl₆

hexachloroethane

c2cl6

1351

IF₇

Iodine heptafluoride

if7

1352

C₆H₄F₂

metadifluorobenzene

mdfb

1353

C₆H₄F₂

orthodifluorobenzene

odfb

1354

C₆H₄F₂

1,4-difluorobenzene

pdfb

1355

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1356

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1357

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1358

C₆H₅NO

nitrosobenzene

bzno

1359

C₉H₈

Indene

indene

1360

C₉H₈

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

snt

1361

C₉H₁₂

n-propyl benzene

prbz

1362

C₉H₂₀

Nonane

nonane

1363

C(CN)₄

tetracyanomethane

c5n4

1364

C₅H₄N₄

purine

1365

C₈H₇N

Indole

indole

1366

C₃H₃N₃O₃

cyanuric acid

cyanuric

1367

C₆H₅NO₂

Nitrobenzene

c6h5no2

1368

C₆H₅COOH

benzoic acid

benzo

1369

CH₃COC₆H₅

acetophenone

acph

1370

C₃Cl₃N₃

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

c3cl3n3

1371

C₃F₆

hexafluoropropene

c3f6

1372

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1373

C₈H₁₈O

1-Octanol

octanol

1374

C₁₀H₈

Azulene

azu

1375

C₁₀H₈

naphthalene

naph

1376

C₁₀H₁₀

bullvalene

bullv

1377

C₁₀H₁₆

adamantane

1378

C₆N₄

Tetracyanoethylene

tcne

1379

C₆N₄^-

tetracyanoethylene anion

tcne-

1380

C₁₀H₂₂

Decane

decane

1381

C₄F₆

perfluorobutadiene

c4f6

1382

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1383

C₃F₈

perfluoropropane

c3f8

1384

Fe(CO)₅

Iron pentacarbonyl

ipc

1385

Fe(C₅H₅)₂

ferrocene

fecp2

1386

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1387

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1388

C₁₂H₈

Acenaphthylene

acenaph

1389

C₁₂H₈

biphenylene

biph

1390

C₁₂H₁₀

biphenyl

1391

C₁₂H₁₀

Heptalene

heptalene

1392

C₆H₁₂O₆

Inositol

inositol

1393

C₆F₆

hexafluorobenzene

c6f6

1394

S₂F₁₀

disulphur decafluoride

s2f10

1395

C₁₃H₁₀

Fluorene

fluorene

1396

C₁₄H₁₀

Anthracene

anth

1397

C₁₄H₁₀

Phenanthrene

phenanthrene

1398

C₁₄H₁₄

Bibenzyl

bibenzyl

1399

C₁₂H₁₀N₂

azobenzene

1400

C₆H₅COC₆H₅

benzophenone

1401

C₁₆H₁₀

Pyrene

pyrene

1402

C₁₈H₁₂

Tetracene

tetracene

1403

C₁₉H₁₆

Triphenylmethane

tpm

1404

C₂₄H₁₂

Coronene

coronene

1405

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