CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP4 /cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	Be	Beryllium atom	¹S	K_h
29	Be^-	Beryllium atom anion	²P	K_h
30	Be⁺	Beryllium atom cation	²S	K_h
31	Mg	Magnesium atom	¹S	K_h
32	Mg^-	Magnesium atom anion	²P	K_h
33	Mg⁺	Magnesium atom cation	²S	K_h
34	Ca	Calcium atom	¹S	K_h
35	BeH	beryllium monohydride	²Σ	C_∞v
36	BeH^-	berylium monohydride anion	¹Σ	C_∞v
37	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
38	MgH	magnesium monohydride	²Σ	C_∞v
39	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
40	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
41	CaH	Calcium monohydride	²Σ	C_∞v
42	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
43	TiH	Titanium monohydride	⁴Φ	C_∞v
44	ZnH⁺	Zinc, protonated
45	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
46	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
47	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
48	BeH₂⁺	Beryllium dihydride cation
49	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
50	B	Boron atom	²P	K_h
51	B	Boron atom	⁴P	K_h
52	B^-	Boron atom anion	³P	K_h
53	B⁺	Boron atom cation	¹S	K_h
54	Al	Aluminum atom	²P	K_h
55	Al^-	Aluminum atom anion	³P	K_h
56	Al⁺	Aluminum atom cation	¹S	K_h
57	Sc	Scandium atom	²D	K_h
58	Sc⁺	Scandium cation	³D	K_h
59	Ga	Gallium atom	²P
60	Ga^-	Gallium atom anion	³P	O_h
61	Ga⁺	Gallium atom cation	¹S
62	BH	Boron monohydride	¹Σ	C_∞v
63	BH	Boron monohydride	³Π	C_∞v
64	BH^-	boron monohydride anion	²Π	C_∞v
65	BH^-	boron monohydride anion	⁴Σ	C_∞v
66	BH⁺	boron monohydride cation	²Σ	C_∞v
67	AlH	aluminum monohydride	¹Σ	C_∞v
68	AlH^-	aluminum monohydride anion	²Π	C_∞v
69	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
70	ScH	Scandium monohydride	¹Σ	C_∞v
71	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
72	GaH	Gallium monohydride	¹Σ	C_∞v
73	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
74	BH₂	boron dihydride	²A₁	C_2v
75	BH₂^-	boron dihydride anion	³B₁	C_2v
76	BH₂^-	boron dihydride anion	¹A₁	C_2v
77	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
78	AlH₂	aluminum dihydride	²A₁	C_2v
79	BH₃	boron trihydride	¹A₁^'	D_3h
80	BH₃⁺	boron trihydride cation	²B₂	C_2v
81	BH₃⁺	boron trihydride cation		C_2v
82	AlH₃	aluminum trihydride	¹A₁^'	D_3h
83	AlH₃^-	aluminum trihydride anion		C_3v
84	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
85	ScH₃	Scandium trihydride	¹A₁^'	D_3h
86	ScH₃	Scandium trihydride	¹A₁	C_3v
87	GaH₃	Gallium trihydride	¹A₁^'	D_3h
88	BH₄	borohydride	²B₂	C_2v
89	BH₄^-	borohydride anion	¹A₁	T_d
90	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
91	C	Carbon atom	³P₀	K_h
92	C	Carbon atom	³P₁	K_h
93	C^-	Carbon atom anion	⁴S	K_h
94	C^-	Carbon atom anion	²D	K_h
95	C⁺	Carbon atom cation	²P	K_h
96	Si	Silicon atom	³P	K_h
97	Si	Silicon atom	¹S	K_h
98	Si^-	Silicon atom anion	⁴S	K_h
99	Si⁺	Silicon atom cation	²P	K_h
100	Ge	Germanium atom	³P	K_h
101	Ge^-	Germanium anion	⁴S	K_h
102	Ge⁺	Germanium cation	²P	K_h
103	CH^-	methylidyne anion	³Σ	C_∞v
104	CH⁺	Methylidyne cation	¹Σ	C_∞v
105	SiH	Silylidyne	²Π	C_∞v
106	SiH^-	silicon monohydride anion	³Σ	C_∞v
107	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
108	GeH	germylidene	²Π	C_∞v
109	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
110	CH₂	Methylene	³B₁	C_2v
111	CH₂	Methylene	³Σ_G	D_∞h
112	CH₂	Methylene	¹A₁	C_2v
113	CH₂^-	methylene anion	²B₁	C_2v
114	CH₂⁺	methylene cation	²A₁	C_2v
115	CH₂⁺	methylene cation	²Π	D_∞h
116	SiH₂	silicon dihydride	¹A₁	C_2v
117	SiH₂	silicon dihydride	³B₁	C_2v
118	GeH₂	germylene	¹A₁	C_2v
119	GeH₂^-	germylene anion	²B₁	C_2v
120	CH₃	Methyl radical	²A₁	D_3h
121	CH₃^-	methyl anion	¹A₁	C_3v
122	CH₃⁺	methyl cation	¹A₁^'	D_3h
123	SiH₃	Silyl radical	²A₁	C_3v
124	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
125	GeH₃	Germyl radical	²A₁	C_3v
126	GeH₃⁺	germyl cation	¹A₁^'	D_3h
127	CD₄	methane-d4	¹A₁	T_d
128	CH₂D₂	methane-d2	¹A₁	C_2v
129	CH₃D	methane-d	¹A₁	C_3v
130	CH₄	Methane	¹A₁	T_d
131	CH₄^-	Methane anion	²A₁	T_d
132	CH₄^-	Methane anion	²A₁	C_3v
133	CHD₃	methane-d3	¹A₁	C_3v
134	SiH₂D₂	silane-d2
135	SiH₄	Silane	¹A₁	T_d
136	GeH₄	Germane	¹A₁	T_d
137	SiH₅⁺	Silane, protonated
138	N	Nitrogen atom	⁴S	K_h
139	N^-	Nitrogen atom anion	³S	K_h
140	N⁺	Nitrogen atom cation	³P	K_h
141	P	Phosphorus atom	⁴S	K_h
142	P^-	Phosphorus atom anion	³P	K_h
143	P⁺	Phosphorus atom cation	³P	K_h
144	V	Vanadium atom	⁴F	K_h
145	V⁺	Vanadium atom cation	⁵D	K_h
146	As	Arsenic atomic	⁴S	K_h
147	As^-	Arsenic anion	³P	K_h
148	As⁺	Arsenic cation	³P	K_h
149	NH	Imidogen	³Σ^-	C_∞v
150	NH^-	Imidogen anion	²Π	C_∞v
151	NH⁺	imidogen cation	²Π	C_∞v
152	PH	phosphorus monohydride	³Σ^-	C_∞v
153	PH^-	phosphorus monohydride anion	²Π	C_∞v
154	PH⁺	phosphorus monohydride cation	²Π	C_∞v
155	AsH	Arsenic monohydride	³Σ	C_∞v
156	AsH	Arsenic monohydride	¹Σ	C_∞v
157	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
158	ND₂	Amidogen-d2	²B₁	C_2v
159	NH₂	Amino radical	²B₁	C_2v
160	NH₂^-	amino anion	¹A₁	C_2v
161	NH₂⁺	Amino cation	³B₁	C_2v
162	NH₂⁺	Amino cation	¹A₁	C_2v
163	PH₂	Phosphino radical	²B₁	C_2v
164	PH₂^-	Phosphino anion	¹A₁	C_2v
165	PH₂⁺	Phosphino cation	¹A₁	C_2v
166	AsH₂	Arsenic dihydride	²A₁	C_2v
167	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
168	ND₃	Ammonia-d3	¹A₁	C_3v
169	NH₃	Ammonia	¹A₁	C_3v
170	NH₃^-	Ammonia anion	²A₁	C_3v
171	NH₃⁺	ammonia cation	²A₂^"	D_3h
172	PH₃	Phosphine	¹A₁	C_3v
173	PH₃⁺	Phosphine cation	²A₁	C_3v
174	AsH₃	Arsine	¹A₁	C_3v
175	NH₄	Ammonium radical
176	NH₄⁺	ammonium cation	¹A₁	T_d
177	PH₄	Phosphoranyl radical
178	PH₄⁺	phosphonium cation
179	O	Oxygen atom	³S	K_h
180	O^-	Oxygen atom anion	²P	K_h
181	O⁺	Oxygen atom cation	⁴S	K_h
182	S	Sulfur atom	³P	K_h
183	S	Sulfur atom
184	S^-	Sulfur atom anion	²P	K_h
185	S⁺	Sulfur atom cation	⁴S	K_h
186	Se	Selenium atom	³P	K_h
187	Se^-	Selenium atom anion	²P	K_h
188	Se⁺	Selenium atom cation	⁴S	K_h
189	DO	Hydroxyl-d	²Π	C_∞v
190	OH	Hydroxyl radical	²Π	C_∞v
191	OH^-	hydroxide anion	¹Σ	C_∞v
192	OH⁺	hydoxyl cation	³Σ	C_∞v
193	DS	Mercapto-d	²Π	C_∞v
194	HS	Mercapto radical	²Π	C_∞v
195	HS^-	mercapto anion	¹Σ	C_∞v
196	HS⁺	sulfur monohydride cation	³Σ	C_∞v
197	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
198	HSe	Selenium monohydride	²Π	C_∞v
199	HSe^-	selenium monohydride anion	¹Σ	C_∞v
200	HSe⁺	selenium monohydride cation	³Σ	C_∞v
201	D₂O	Deuterium oxide	¹A₁	C_2v
202	H₂O	Water	¹A₁	C_2v
203	H₂O^-	water anion	²A₁	C_2v
204	H₂O^-	water anion	²A^'	C_s
205	H₂O⁺	water cation	²B₁	C_2v
206	HDO	Water-d1	¹A₁	C_2v
207	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
208	H₂S	Hydrogen sulfide	¹A₁	C_2v
209	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
210	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
211	H₂Se	Hydrogen selenide	¹A₁	C_2v
212	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
213	H₃O⁺	hydronium cation	¹A₁	C_3v
214	H₃S⁺	Sulfonium cation	¹A₁	C_3v
215	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
216	F	Fluorine atom	²P	K_h
217	F^-	Fluorine atom anion	¹S	K_h
218	F⁺	Fluorine atom cation	³S	K_h
219	F⁺	Fluorine atom cation	¹D	K_h
220	Cl	Chlorine atom	²P	K_h
221	Cl^-	Chlorine atom anion	¹S	K_h
222	Cl⁺	Chlorine atom cation	³P	K_h
223	Cl⁺	Chlorine atom cation	¹D	K_h
224	Br	Bromine atom	²P	K_h
225	Br^-	Bromine atom anion	¹S	K_h
226	Br⁺	Bromine atom cation	³P	K_h
227	DF	Hydrofluoric acid-d	¹Σ	C_∞v
228	HF	Hydrogen fluoride	¹Σ	C_∞v
229	HF^-	hydrogen fluoride anion	²Σ	C_∞v
230	HF⁺	hydrogen fluoride cation	²Π	C_∞v
231	DCl	Hydrochloric acid-d	¹Σ	C_∞v
232	HCl	Hydrogen chloride	¹Σ	C_∞v
233	HCl^-	hydrogen chloride anion	²Σ	C_∞v
234	HCl⁺	hydrogen chloride cation	²Π	C_∞v
235	HBr	hydrogen bromide	¹Σ	C_∞v
236	HBr^-	hydrogen bromide anion	²Σ	C_∞v
237	HBr⁺	hydrogen bromide cation	²Π	C_∞v
238	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
239	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
240	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
241	Ne	Neon atom	¹S	K_h
242	Ne	Neon atom
243	Ne^-	Neon atom anion	²S	K_h
244	Ne⁺	Neon atom cation	²P	K_h
245	Ar	Argon atom	¹S	K_h
246	Ar^-	Argon atom anion	²S	K_h
247	Ar⁺	Argon atom cation	²P	K_h
248	Kr	Krypton atom	¹S	K_h
249	Kr⁺	Krypton cation	²P	K_h
250	HeLi⁺	Helium Lithium cation
251	NeH	neon hydrogen	²Σ	C_∞v
252	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
253	ArH⁺	Argon hydride cation	¹Σ	C_∞v
254	KrH⁺	Protonated Krypton	¹Σ	C_∞v
255	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
256	Li₂	Lithium diatomic	¹Σ_g	D_∞v
257	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
258	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
259	NaLi	lithium sodium	¹Σ	C_∞v
260	Na₂	Sodium diatomic	¹Σ_g	D_∞h
261	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
262	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
263	LiBe	Lithium Beryllium	²Σ	C_∞v
264	LiMg	Lithium magnesium	²Σ	C_∞v
265	NaBe	Sodium Beryllium	²Σ	C_∞v
266	NaMg	Sodium Magnesium	²Σ	C_∞v
267	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
268	Be₂	Beryllium diatomic	³Π_g	D_∞h
269	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
270	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
271	BeMg	Beryllium Magnesium	¹Σ	C_∞v
272	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
273	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
274	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
275	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
276	LiB	Lithium boride	³Π	C_∞v
277	LiAl	Lithium Aluminum
278	NaAl	Sodium aluminum	¹Σ	C_∞v
279	BeB	Beryllium monoboride	²Π	C_∞v
280	B₂	Boron diatomic	³Σ_g	D_∞h
281	B₂	Boron diatomic	¹Σ_g	D_∞h
282	B₂	Boron diatomic	⁵Σ_u	D_∞h
283	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
284	B₂⁺	Boron diatomic cation	²Π	D_∞h
285	BAl	Boron Aluminum	³Σ	C_∞v
286	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
287	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
288	BGa	Boron Gallium	³Σ	C_∞v
289	AlGa	Aluminum Gallium	³Σ	C_∞v
290	AlGa	Aluminum Gallium	¹Σ	C_∞v
291	Ga₂	Gallium diatomic	³P_iu
292	HBBH	Diborane(2)	³Σ_G	D_∞h
293	LiBH₄	Lithium borohydride	¹A₁	C_3v
294	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
295	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
296	B₂H₆	Diborane	¹A_g	D_2h
297	B₂H₆⁺	Diborane cation
298	Al₂H₆	dialane	¹A_G	D_2h
299	Ga₂H₆	digallane	¹A_G	D_2h
300	LiC	Lithium Carbide	⁴Σ	C_∞v
301	BeC	Beryllium Carbide	³Σ^-	C_∞v
302	BeC	Beryllium Carbide
303	CaC	Calcium monocarbide
304	BC	boron monocarbide	⁴Σ^-	C_∞v
305	BC^-	boron monocarbide anion	³Π_u	C_∞v
306	BC⁺	boron monocarbide cation	³Σ	C_∞v
307	AlC	Aluminum carbide	⁴Σ	C_∞v
308	BSi	Boron silicide	⁴Σ	C_∞v
309	BSi	Boron silicide	²Σ	C_∞v
310	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
311	C₂	Carbon diatomic	³Σ_g^-
312	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
313	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
314	C₂⁺	carbon diatomic cation	²Π	D_∞h
315	SiC	silicon monocarbide	³Σ	C_∞v
316	SiC	silicon monocarbide	¹Σ	C_∞v
317	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
318	SiC⁺	silicon monocarbide cation	²Π	C_∞v
319	Si₂	Silicon diatomic	³Σ_g	D_∞h
320	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
321	GeC	Germanium monocarbide	¹Σ	C_∞v
322	GeC	Germanium monocarbide
323	SiGe	Silicon Germanium
324	Ge₂	Germanium diatomic	³Σ_g	D_∞h
325	C₂H	Ethynyl radical	²Σ	C_∞v
326	C₂H^-	Ethynyl anion	¹Σ	C_∞v
327	C₂H⁺	Ethynyl cation	³Π	C_∞v
328	C₂H₂	Acetylene	¹Σ_g	D_∞h
329	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
330	C₂H₂⁺	acetylene cation
331	CCH₂	vinylidene	³B₂	C_2v
332	H₂CC^-	vinylidene anion
333	HCCH^-	acetylene anion
334	HCCH^-	acetylene anion
335	CH₃Li	methyl lithium	¹A₁	C_3v
336	CH₂BH	methyleneborane	¹A₁	C_2v
337	C₂H₃	vinyl	²A^'	C_s
338	C₂H₃^-	vinyl anion	¹A^'	C_s
339	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
340	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
341	C₂H₄	Ethylene	¹A_g	D_2h
342	C₂H₄^-	Ethylene anion	²A_g	C_2h
343	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
344	C₂H₄⁺	Ethylene cation	²B₃	D₂
345	Si₂H₄	Disilene
346	CH₃BH₂	methylborane	¹A^'	C_s
347	C₂H₅	Ethyl radical	²A^'	C_s
348	C₂H₅^-	Ethyl anion	¹A^'	C_s
349	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
350	C₂H₆	Ethane	¹A_1g	D_3d
351	C₂H₆	Ethane	¹A₁^'	D_3h
352	C₂H₆⁺	ethane cation	²B_g	C_2h
353	Si₂H₆	disilane	¹E_u	D_3d
354	GeH₃CH₃	methyl germane	¹A₁	C_3v
355	C₂H₇⁺	Ethane, protonated	¹A	C₂
356	LiN	Lithium Nitride	³Σ	C_∞v
357	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
358	LiP	Lithium monophosphide
359	LiP	Lithium monophosphide
360	BeN	Beryllium mononitride	⁴Σ	C_∞v
361	BeN	Beryllium mononitride	²Π	C_∞v
362	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
363	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
364	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
365	MgN	Magnesium Nitride
366	MgN	Magnesium Nitride
367	BN^-	boron nitride anion	²Σ	C_∞v
368	AlN^-	aluminum mononitride anion	²Σ	C_∞v
369	AlN⁺	aluminum mononitride cation	²Π	C_∞v
370	BP	Boron monophosphide	³Π	C_∞v
371	BP	Boron monophosphide	¹Σ	C_∞v
372	AlP	Aluminum monophosphide	³Σ	C_∞v
373	AlP	Aluminum monophosphide	³Π	C_∞v
374	AlP	Aluminum monophosphide	¹Σ	C_∞v
375	GaN	Gallium mononitride	³Π	C_∞v
376	GaN	Gallium mononitride	¹Σ	C_∞v
377	GaP	Gallium monophosphide	³Σ	C_∞v
378	GaP	Gallium monophosphide	¹Σ	C_∞v
379	GaAs	Gallium arsenide	³Π
380	GaAs	Gallium arsenide	¹Σ
381	BN	boron nitride	³Π	C_∞v
382	BN	boron nitride	¹Σ	C_∞v
383	BN⁺	boron nitride cation	²Π	C_∞v
384	AlN	Aluminum nitride	³Π_i	C_∞v
385	CN	Cyano radical	²Σ	C_∞v
386	CN^-	cyanide anion	¹Σ	C_∞v
387	CN⁺	Cyano cation	¹Σ	C_∞v
388	CP	Carbon monophosphide	²Σ	C_∞v
389	CP^-	carbon monophosphide anion	¹Σ	C_∞v
390	CP⁺	carbon monophosphide cation	³Σ	C_∞v
391	SiN	Silicon nitride	²Σ	C_∞v
392	SiN^-	silicon mononitride anion	¹Σ	C_∞v
393	SiN⁺	silicon mononitride cation	³Π	C_∞v
394	SiP	Silicon monophosphide	²Π	C_∞v
395	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
396	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
397	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
398	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
399	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
400	PN	Phosphorus mononitride	¹Σ	C_∞v
401	PN^-	phosphorus nitride anion	²Π	C_∞v
402	PN⁺	phosphorus nitride cation	²Π	C_∞v
403	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
404	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
405	AsN	Arsenic mononitride	¹Σ	C_∞v
406	AsP	Arsenic monophosphide	¹Σ	C_∞v
407	As₂	Arsenic diatomic	¹Σ_g	D_∞h
408	HNC	hydrogen isocyanide	¹Σ	C_∞v
409	HCN	Hydrogen cyanide	¹Σ	C_∞v
410	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
411	HNC⁺	hydrogen isocyanide cation
412	HCP	Phosphaethyne	¹Σ	C_∞v
413	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
414	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
415	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
416	LiNH₂	lithium amide
417	HBNH	Boranimine	¹Σ	C_∞v
418	CNH₂	Aminomethylidyne radical	²B₂	C_2v
419	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
420	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
421	HCNH	methyleneazane	²A^'	CS cis
422	HCNH	methyleneazane	²A^'	CS trans
423	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
424	N₂H₂	(E)-diazene	¹A_g	C_2h
425	N₂H₂	(Z)-Diazene	¹A₁	C_2v
426	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
427	CH₂NH	Methanimine	¹A^'	C_s
428	CH₂NH⁺	Methanimine cation
429	CHNH₂	aminomethylene
430	CHNH₂⁺	Aminocarbene cation
431	CH₂PH	Phosphaethene	¹A^'	C_s
432	BH₂NH₂	Boranamine
433	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
434	N₂H₄	Hydrazine	¹A	C₂
435	N₂H₄⁺	hydrazine cation	²A_G	C_2h
436	P₂H₄	Diphosphine	¹A	C₂
437	CH₃NH₂	methyl amine	¹A^'	C_s
438	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
439	SiH₃NH₂	Silane, amino
440	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
441	BH₃PH₃	borane phosphine
442	BH₃NH₃	borane ammonia	¹A₁	C_3v
443	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
444	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
445	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
446	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
447	N₂H₇⁺	ammonia ammonium dimer
448	LiO	lithium oxide	²Σ	C_∞v
449	LiO^-	lithium oxide anion	¹Σ	C_∞v
450	LiO⁺	lithium oxide cation	³Σ	C_∞v
451	LiS	Lithium monosulfide	²Π	C_∞v
452	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
453	NaO	sodium monoxide	²Σ	C_∞v
454	NaO^-	sodium oxide anion	¹Σ	C_∞v
455	NaO⁺	sodium oxide cation	³Σ	C_∞v
456	NaS	Sodium sulfide	²Π	C_∞v
457	BeO	beryllium oxide	¹Σ	C_∞v
458	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
459	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
460	BeS	beryllium sulfide	¹Σ	C_∞v
461	MgO	magnesium oxide	¹Σ⁺	C_∞v
462	MgO^-	magnesium oxide anion	²Σ	C_∞v
463	MgO⁺	magnesium oxide cation	²Π	C_∞v
464	CaO	Calcium monoxide	¹Σ	C_∞v
465	MgS	magnesium sulfide	¹Σ	C_∞v
466	MgS^-	magnesium sulfide anion	²Σ	C_∞v
467	MgS⁺	magnesium sulfide cation	²Π	C_∞v
468	CaS	Calcium sulfide	¹Σ	C_∞v
469	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
470	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
471	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
472	BO	boron monoxide	²Σ	C_∞v
473	BO^-	boron monoxide anion	¹Σ	C_∞v
474	AlO	Aluminum monoxide	²Σ	C_∞v
475	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
476	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
477	BS	boron sulfide	²Σ	C_∞v
478	BS^-	boron monosulfide anion	¹Σ	C_∞v
479	BS⁺	boron monosulfide cation	¹Σ	C_∞v
480	AlS	Aluminum sulfide	²Σ	C_∞v
481	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
482	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
483	ScO	Scandium monoxide	²Σ	C_∞v
484	GaO	Gallium monoxide	²Σ	C_∞v
485	BO⁺	boron monoxide cation	¹Σ	C_∞v
486	CO	Carbon monoxide	¹Σ	C_∞v
487	CO	Carbon monoxide	³Π	C_∞v
488	CO^-	carbon monoxide anion	²Π	C_∞v
489	CO⁺	carbon monoxide cation	²Σ	C_∞v
490	CS	carbon monosulfide	¹Σ	C_∞v
491	CS^-	carbon monosulfide anion	²Π	C_∞v
492	CS⁺	carbon monosulfide cation	²Σ	C_∞v
493	SiO	Silicon monoxide	¹Σ	C_∞v
494	SiO^-	silicon monoxide anion	²Π	C_∞v
495	SiO⁺	silicon monoxide cation	²Σ	C_∞v
496	SiS	silicon monosulfide	¹Σ	C_∞v
497	SiS^-	silicon monosulfide anion	²Π	C_∞v
498	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
499	TiO	Titanium monoxide	³Δ	C_∞v
500	CSe^-	Carbon monoselenide anion	²Π	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom 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

Calcium atom

¹S

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

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

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

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

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

AlH₄^-

Aluminum tetrahydride 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

100

Germanium atom

³P

K_h

101

Ge^-

Germanium anion

⁴S

K_h

102

Ge⁺

Germanium cation

²P

K_h

103

CH^-

methylidyne anion

³Σ

C_∞v

104

CH⁺

Methylidyne cation

¹Σ

C_∞v

105

SiH

Silylidyne

²Π

C_∞v

106

SiH^-

silicon monohydride anion

³Σ

C_∞v

107

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

108

GeH

germylidene

²Π

C_∞v

109

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

110

CH₂

Methylene

³B₁

C_2v

111

CH₂

Methylene

³Σ_G

D_∞h

112

CH₂

Methylene

¹A₁

C_2v

113

CH₂^-

methylene anion

²B₁

C_2v

114

CH₂⁺

methylene cation

²A₁

C_2v

115

CH₂⁺

methylene cation

²Π

D_∞h

116

SiH₂

silicon dihydride

¹A₁

C_2v

117

SiH₂

silicon dihydride

³B₁

C_2v

118

GeH₂

germylene

¹A₁

C_2v

119

GeH₂^-

germylene anion

²B₁

C_2v

120

CH₃

Methyl radical

²A₁

D_3h

121

CH₃^-

methyl anion

¹A₁

C_3v

122

CH₃⁺

methyl cation

¹A₁^'

D_3h

123

SiH₃

Silyl radical

²A₁

C_3v

124

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

125

GeH₃

Germyl radical

²A₁

C_3v

126

GeH₃⁺

germyl cation

¹A₁^'

D_3h

127

CD₄

methane-d4

¹A₁

T_d

128

CH₂D₂

methane-d2

¹A₁

C_2v

129

CH₃D

methane-d

¹A₁

C_3v

130

CH₄

Methane

¹A₁

T_d

131

CH₄^-

Methane anion

²A₁

T_d

132

CH₄^-

Methane anion

²A₁

C_3v

133

CHD₃

methane-d3

¹A₁

C_3v

134

SiH₂D₂

silane-d2

135

SiH₄

Silane

¹A₁

T_d

136

GeH₄

Germane

¹A₁

T_d

137

SiH₅⁺

Silane, protonated

138

Nitrogen atom

⁴S

K_h

139

N^-

Nitrogen atom anion

³S

K_h

140

N⁺

Nitrogen atom cation

³P

K_h

141

Phosphorus atom

⁴S

K_h

142

P^-

Phosphorus atom anion

³P

K_h

143

P⁺

Phosphorus atom cation

³P

K_h

144

Vanadium atom

⁴F

K_h

145

V⁺

Vanadium atom cation

⁵D

K_h

146

Arsenic atomic

⁴S

K_h

147

As^-

Arsenic anion

³P

K_h

148

As⁺

Arsenic cation

³P

K_h

149

Imidogen

³Σ^-

C_∞v

150

NH^-

Imidogen anion

²Π

C_∞v

151

NH⁺

imidogen cation

²Π

C_∞v

152

phosphorus monohydride

³Σ^-

C_∞v

153

PH^-

phosphorus monohydride anion

²Π

C_∞v

154

PH⁺

phosphorus monohydride cation

²Π

C_∞v

155

AsH

Arsenic monohydride

³Σ

C_∞v

156

AsH

Arsenic monohydride

¹Σ

C_∞v

157

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

158

ND₂

Amidogen-d2

²B₁

C_2v

159

NH₂

Amino radical

²B₁

C_2v

160

NH₂^-

amino anion

¹A₁

C_2v

161

NH₂⁺

Amino cation

³B₁

C_2v

162

NH₂⁺

Amino cation

¹A₁

C_2v

163

PH₂

Phosphino radical

²B₁

C_2v

164

PH₂^-

Phosphino anion

¹A₁

C_2v

165

PH₂⁺

Phosphino cation

¹A₁

C_2v

166

AsH₂

Arsenic dihydride

²A₁

C_2v

167

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

168

ND₃

Ammonia-d3

¹A₁

C_3v

169

NH₃

Ammonia

¹A₁

C_3v

170

NH₃^-

Ammonia anion

²A₁

C_3v

171

NH₃⁺

ammonia cation

²A₂^"

D_3h

172

PH₃

Phosphine

¹A₁

C_3v

173

PH₃⁺

Phosphine cation

²A₁

C_3v

174

AsH₃

Arsine

¹A₁

C_3v

175

NH₄

Ammonium radical

176

NH₄⁺

ammonium cation

¹A₁

T_d

177

PH₄

Phosphoranyl radical

178

PH₄⁺

phosphonium cation

179

Oxygen atom

³S

K_h

180

O^-

Oxygen atom anion

²P

K_h

181

O⁺

Oxygen atom cation

⁴S

K_h

182

Sulfur atom

³P

K_h

183

Sulfur atom

184

S^-

Sulfur atom anion

²P

K_h

185

S⁺

Sulfur atom cation

⁴S

K_h

186

Selenium atom

³P

K_h

187

Se^-

Selenium atom anion

²P

K_h

188

Se⁺

Selenium atom cation

⁴S

K_h

189

Hydroxyl-d

²Π

C_∞v

190

Hydroxyl radical

²Π

C_∞v

191

OH^-

hydroxide anion

¹Σ

C_∞v

192

OH⁺

hydoxyl cation

³Σ

C_∞v

193

Mercapto-d

²Π

C_∞v

194

Mercapto radical

²Π

C_∞v

195

HS^-

mercapto anion

¹Σ

C_∞v

196

HS⁺

sulfur monohydride cation

³Σ

C_∞v

197

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

198

HSe

Selenium monohydride

²Π

C_∞v

199

HSe^-

selenium monohydride anion

¹Σ

C_∞v

200

HSe⁺

selenium monohydride cation

³Σ

C_∞v

201

D₂O

Deuterium oxide

¹A₁

C_2v

202

H₂O

Water

¹A₁

C_2v

203

H₂O^-

water anion

²A₁

C_2v

204

H₂O^-

water anion

²A^'

C_s

205

H₂O⁺

water cation

²B₁

C_2v

206

HDO

Water-d1

¹A₁

C_2v

207

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

208

H₂S

Hydrogen sulfide

¹A₁

C_2v

209

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

210

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

211

H₂Se

Hydrogen selenide

¹A₁

C_2v

212

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

213

H₃O⁺

hydronium cation

¹A₁

C_3v

214

H₃S⁺

Sulfonium cation

¹A₁

C_3v

215

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

216

Fluorine atom

²P

K_h

217

F^-

Fluorine atom anion

¹S

K_h

218

F⁺

Fluorine atom cation

³S

K_h

219

F⁺

Fluorine atom cation

¹D

K_h

220

Chlorine atom

²P

K_h

221

Cl^-

Chlorine atom anion

¹S

K_h

222

Cl⁺

Chlorine atom cation

³P

K_h

223

Cl⁺

Chlorine atom cation

¹D

K_h

224

Bromine atom

²P

K_h

225

Br^-

Bromine atom anion

¹S

K_h

226

Br⁺

Bromine atom cation

³P

K_h

227

Hydrofluoric acid-d

¹Σ

C_∞v

228

Hydrogen fluoride

¹Σ

C_∞v

229

HF^-

hydrogen fluoride anion

²Σ

C_∞v

230

HF⁺

hydrogen fluoride cation

²Π

C_∞v

231

DCl

Hydrochloric acid-d

¹Σ

C_∞v

232

HCl

Hydrogen chloride

¹Σ

C_∞v

233

HCl^-

hydrogen chloride anion

²Σ

C_∞v

234

HCl⁺

hydrogen chloride cation

²Π

C_∞v

235

HBr

hydrogen bromide

¹Σ

C_∞v

236

HBr^-

hydrogen bromide anion

²Σ

C_∞v

237

HBr⁺

hydrogen bromide cation

²Π

C_∞v

238

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

239

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

240

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

241

Neon atom

¹S

K_h

242

Neon atom

243

Ne^-

Neon atom anion

²S

K_h

244

Ne⁺

Neon atom cation

²P

K_h

245

Argon atom

¹S

K_h

246

Ar^-

Argon atom anion

²S

K_h

247

Ar⁺

Argon atom cation

²P

K_h

248

Krypton atom

¹S

K_h

249

Kr⁺

Krypton cation

²P

K_h

250

HeLi⁺

Helium Lithium cation

251

NeH

neon hydrogen

²Σ

C_∞v

252

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

253

ArH⁺

Argon hydride cation

¹Σ

C_∞v

254

KrH⁺

Protonated Krypton

¹Σ

C_∞v

255

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

256

Li₂

Lithium diatomic

¹Σ_g

D_∞v

257

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

258

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

259

NaLi

lithium sodium

¹Σ

C_∞v

260

Na₂

Sodium diatomic

¹Σ_g

D_∞h

261

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

262

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

263

LiBe

Lithium Beryllium

²Σ

C_∞v

264

LiMg

Lithium magnesium

²Σ

C_∞v

265

NaBe

Sodium Beryllium

²Σ

C_∞v

266

NaMg

Sodium Magnesium

²Σ

C_∞v

267

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

268

Be₂

Beryllium diatomic

³Π_g

D_∞h

269

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

270

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

271

BeMg

Beryllium Magnesium

¹Σ

C_∞v

272

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

273

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

274

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

275

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

276

LiB

Lithium boride

³Π

C_∞v

277

LiAl

Lithium Aluminum

278

NaAl

Sodium aluminum

¹Σ

C_∞v

279

BeB

Beryllium monoboride

²Π

C_∞v

280

B₂

Boron diatomic

³Σ_g

D_∞h

281

B₂

Boron diatomic

¹Σ_g

D_∞h

282

B₂

Boron diatomic

⁵Σ_u

D_∞h

283

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

284

B₂⁺

Boron diatomic cation

²Π

D_∞h

285

BAl

Boron Aluminum

³Σ

C_∞v

286

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

287

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

288

BGa

Boron Gallium

³Σ

C_∞v

289

AlGa

Aluminum Gallium

³Σ

C_∞v

290

AlGa

Aluminum Gallium

¹Σ

C_∞v

291

Ga₂

Gallium diatomic

³P_iu

292

HBBH

Diborane(2)

³Σ_G

D_∞h

293

LiBH₄

Lithium borohydride

¹A₁

C_3v

294

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

295

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

296

B₂H₆

Diborane

¹A_g

D_2h

297

B₂H₆⁺

Diborane cation

298

Al₂H₆

dialane

¹A_G

D_2h

299

Ga₂H₆

digallane

¹A_G

D_2h

300

LiC

Lithium Carbide

⁴Σ

C_∞v

301

BeC

Beryllium Carbide

³Σ^-

C_∞v

302

BeC

Beryllium Carbide

303

CaC

Calcium monocarbide

304

boron monocarbide

⁴Σ^-

C_∞v

305

BC^-

boron monocarbide anion

³Π_u

C_∞v

306

BC⁺

boron monocarbide cation

³Σ

C_∞v

307

AlC

Aluminum carbide

⁴Σ

C_∞v

308

BSi

Boron silicide

⁴Σ

C_∞v

309

BSi

Boron silicide

²Σ

C_∞v

310

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

311

C₂

Carbon diatomic

³Σ_g^-

312

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

313

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

314

C₂⁺

carbon diatomic cation

²Π

D_∞h

315

SiC

silicon monocarbide

³Σ

C_∞v

316

SiC

silicon monocarbide

¹Σ

C_∞v

317

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

318

SiC⁺

silicon monocarbide cation

²Π

C_∞v

319

Si₂

Silicon diatomic

³Σ_g

D_∞h

320

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

321

GeC

Germanium monocarbide

¹Σ

C_∞v

322

GeC

Germanium monocarbide

323

SiGe

Silicon Germanium

324

Ge₂

Germanium diatomic

³Σ_g

D_∞h

325

C₂H

Ethynyl radical

²Σ

C_∞v

326

C₂H^-

Ethynyl anion

¹Σ

C_∞v

327

C₂H⁺

Ethynyl cation

³Π

C_∞v

328

C₂H₂

Acetylene

¹Σ_g

D_∞h

329

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

330

C₂H₂⁺

acetylene cation

331

CCH₂

vinylidene

³B₂

C_2v

332

H₂CC^-

vinylidene anion

333

HCCH^-

acetylene anion

334

HCCH^-

acetylene anion

335

CH₃Li

methyl lithium

¹A₁

C_3v

336

CH₂BH

methyleneborane

¹A₁

C_2v

337

C₂H₃

vinyl

²A^'

C_s

338

C₂H₃^-

vinyl anion

¹A^'

C_s

339

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

340

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

341

C₂H₄

Ethylene

¹A_g

D_2h

342

C₂H₄^-

Ethylene anion

²A_g

C_2h

343

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

344

C₂H₄⁺

Ethylene cation

²B₃

D₂

345

Si₂H₄

Disilene

346

CH₃BH₂

methylborane

¹A^'

C_s

347

C₂H₅

Ethyl radical

²A^'

C_s

348

C₂H₅^-

Ethyl anion

¹A^'

C_s

349

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

350

C₂H₆

Ethane

¹A_1g

D_3d

351

C₂H₆

Ethane

¹A₁^'

D_3h

352

C₂H₆⁺

ethane cation

²B_g

C_2h

353

Si₂H₆

disilane

¹E_u

D_3d

354

GeH₃CH₃

methyl germane

¹A₁

C_3v

355

C₂H₇⁺

Ethane, protonated

¹A

C₂

356

LiN

Lithium Nitride

³Σ

C_∞v

357

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

358

LiP

Lithium monophosphide

359

LiP

Lithium monophosphide

360

BeN

Beryllium mononitride

⁴Σ

C_∞v

361

BeN

Beryllium mononitride

²Π

C_∞v

362

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

363

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

364

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

365

MgN

Magnesium Nitride

366

MgN

Magnesium Nitride

367

BN^-

boron nitride anion

²Σ

C_∞v

368

AlN^-

aluminum mononitride anion

²Σ

C_∞v

369

AlN⁺

aluminum mononitride cation

²Π

C_∞v

370

Boron monophosphide

³Π

C_∞v

371

Boron monophosphide

¹Σ

C_∞v

372

AlP

Aluminum monophosphide

³Σ

C_∞v

373

AlP

Aluminum monophosphide

³Π

C_∞v

374

AlP

Aluminum monophosphide

¹Σ

C_∞v

375

GaN

Gallium mononitride

³Π

C_∞v

376

GaN

Gallium mononitride

¹Σ

C_∞v

377

GaP

Gallium monophosphide

³Σ

C_∞v

378

GaP

Gallium monophosphide

¹Σ

C_∞v

379

GaAs

Gallium arsenide

³Π

380

GaAs

Gallium arsenide

¹Σ

381

boron nitride

³Π

C_∞v

382

boron nitride

¹Σ

C_∞v

383

BN⁺

boron nitride cation

²Π

C_∞v

384

AlN

Aluminum nitride

³Π_i

C_∞v

385

Cyano radical

²Σ

C_∞v

386

CN^-

cyanide anion

¹Σ

C_∞v

387

CN⁺

Cyano cation

¹Σ

C_∞v

388

Carbon monophosphide

²Σ

C_∞v

389

CP^-

carbon monophosphide anion

¹Σ

C_∞v

390

CP⁺

carbon monophosphide cation

³Σ

C_∞v

391

SiN

Silicon nitride

²Σ

C_∞v

392

SiN^-

silicon mononitride anion

¹Σ

C_∞v

393

SiN⁺

silicon mononitride cation

³Π

C_∞v

394

SiP

Silicon monophosphide

²Π

C_∞v

395

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

396

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

397

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

398

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

399

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

400

Phosphorus mononitride

¹Σ

C_∞v

401

PN^-

phosphorus nitride anion

²Π

C_∞v

402

PN⁺

phosphorus nitride cation

²Π

C_∞v

403

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

404

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

405

AsN

Arsenic mononitride

¹Σ

C_∞v

406

AsP

Arsenic monophosphide

¹Σ

C_∞v

407

As₂

Arsenic diatomic

¹Σ_g

D_∞h

408

HNC

hydrogen isocyanide

¹Σ

C_∞v

409

HCN

Hydrogen cyanide

¹Σ

C_∞v

410

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

411

HNC⁺

hydrogen isocyanide cation

412

HCP

Phosphaethyne

¹Σ

C_∞v

413

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

414

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

415

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

416

LiNH₂

lithium amide

417

HBNH

Boranimine

¹Σ

C_∞v

418

CNH₂

Aminomethylidyne radical

²B₂

C_2v

419

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

420

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

421

HCNH

methyleneazane

²A^'

CS cis

422

HCNH

methyleneazane

²A^'

CS trans

423

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

424

N₂H₂

(E)-diazene

¹A_g

C_2h

425

N₂H₂

(Z)-Diazene

¹A₁

C_2v

426

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

427

CH₂NH

Methanimine

¹A^'

C_s

428

CH₂NH⁺

Methanimine cation

429

CHNH₂

aminomethylene

430

CHNH₂⁺

Aminocarbene cation

431

CH₂PH

Phosphaethene

¹A^'

C_s

432

BH₂NH₂

Boranamine

433

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

434

N₂H₄

Hydrazine

¹A

C₂

435

N₂H₄⁺

hydrazine cation

²A_G

C_2h

436

P₂H₄

Diphosphine

¹A

C₂

437

CH₃NH₂

methyl amine

¹A^'

C_s

438

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

439

SiH₃NH₂

Silane, amino

440

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

441

BH₃PH₃

borane phosphine

442

BH₃NH₃

borane ammonia

¹A₁

C_3v

443

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

444

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

445

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

446

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

447

N₂H₇⁺

ammonia ammonium dimer

448

LiO

lithium oxide

²Σ

C_∞v

449

LiO^-

lithium oxide anion

¹Σ

C_∞v

450

LiO⁺

lithium oxide cation

³Σ

C_∞v

451

LiS

Lithium monosulfide

²Π

C_∞v

452

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

453

NaO

sodium monoxide

²Σ

C_∞v

454

NaO^-

sodium oxide anion

¹Σ

C_∞v

455

NaO⁺

sodium oxide cation

³Σ

C_∞v

456

NaS

Sodium sulfide

²Π

C_∞v

457

BeO

beryllium oxide

¹Σ

C_∞v

458

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

459

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

460

BeS

beryllium sulfide

¹Σ

C_∞v

461

MgO

magnesium oxide

¹Σ⁺

C_∞v

462

MgO^-

magnesium oxide anion

²Σ

C_∞v

463

MgO⁺

magnesium oxide cation

²Π

C_∞v

464

CaO

Calcium monoxide

¹Σ

C_∞v

465

MgS

magnesium sulfide

¹Σ

C_∞v

466

MgS^-

magnesium sulfide anion

²Σ

C_∞v

467

MgS⁺

magnesium sulfide cation

²Π

C_∞v

468

CaS

Calcium sulfide

¹Σ

C_∞v

469

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

470

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

471

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

472

boron monoxide

²Σ

C_∞v

473

BO^-

boron monoxide anion

¹Σ

C_∞v

474

AlO

Aluminum monoxide

²Σ

C_∞v

475

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

476

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

477

boron sulfide

²Σ

C_∞v

478

BS^-

boron monosulfide anion

¹Σ

C_∞v

479

BS⁺

boron monosulfide cation

¹Σ

C_∞v

480

AlS

Aluminum sulfide

²Σ

C_∞v

481

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

482

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

483

ScO

Scandium monoxide

²Σ

C_∞v

484

GaO

Gallium monoxide

²Σ

C_∞v

485

BO⁺

boron monoxide cation

¹Σ

C_∞v

486

Carbon monoxide

¹Σ

C_∞v

487

Carbon monoxide

³Π

C_∞v

488

CO^-

carbon monoxide anion

²Π

C_∞v

489

CO⁺

carbon monoxide cation

²Σ

C_∞v

490

carbon monosulfide

¹Σ

C_∞v

491

CS^-

carbon monosulfide anion

²Π

C_∞v

492

CS⁺

carbon monosulfide cation

²Σ

C_∞v

493

SiO

Silicon monoxide

¹Σ

C_∞v

494

SiO^-

silicon monoxide anion

²Π

C_∞v

495

SiO⁺

silicon monoxide cation

²Σ

C_∞v

496

SiS

silicon monosulfide

¹Σ

C_∞v

497

SiS^-

silicon monosulfide anion

²Π

C_∞v

498

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

499

TiO

Titanium monoxide

³Δ

C_∞v

500

CSe^-

Carbon monoselenide anion

²Π

C_∞v

501

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

502

GeO

Germanium monoxide

¹Σ

C_∞v

503

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

504

GeS

Germanium monosulfide

¹Σ

C_∞v

505

SiSe

Silicon Monoselenide

506

SiSe⁺

Silicon Monoselenide cation

507

Nitric oxide

²Π

C_∞v

508

NO^-

nitric oxide anion

³Σ

C_∞v

509

NO⁺

nitric oxide cation

¹Σ

C_∞v

510

Mononitrogen monosulfide

²Π

C_∞v

511

NS^-

nitrogen sulfide anion

³Σ

C_∞v

512

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

513

Phosphorus monoxide

²Π

C_∞v

514

PO^-

phosphorus monoxide anion

³Σ

C_∞v

515

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

516

phosphorus sulfide

²Σ

C_∞v

517

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

518

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

519

Vanadium monoxide

⁴Σ^-

520

AsO

Arsenic monoxide

²Π

C_∞v

521

NSe

Nitrogen monoselenide

²Π

C_∞v

522

AsS

Arsenic monosulfide

²Π

C_∞v

523

PSe

Phosphorus monoselenide

²Π

C_∞v

524

AsSe

Arsenic monoselenide

²Π

C_∞v

525

O₂

Oxygen diatomic

³Σ_g

D_∞h

526

O₂

Oxygen diatomic

¹Δ_g

D_∞h

527

O₂^-

oxygen diatomic anion

²Π

D_∞h

528

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

529

Sulfur monoxide

³Σ

C_∞v

530

SO^-

sulfur monoxide anion

²Π

C_∞v

531

SO⁺

sulfur monoxide cation

²Π

C_∞v

532

S₂

Sulfur diatomic

³Σ_g

D_∞h

533

S₂^-

sulfur diatomic anion

²Π

D_∞h

534

S₂⁺

sulfur diatomic cation

²Π

D_∞h

535

SeO

Selenium monoxide

³Σ

C_∞v

536

SeO^-

selenium monoxide anion

²Π

C_∞v

537

SeO⁺

selenium monoxide cation

²Π

C_∞v

538

SeS^-

selenium monosulfide anion

²Π

C_∞v

539

SeS⁺

selenium monosulfide cation

²Π

C_∞v

540

Se₂

Selenium diatomic

³Σ_g

D_∞h

541

Se₂^-

selenium diatomic anion

²Π

D_∞h

542

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

543

LiOH

lithium hydroxide

¹Σ

C_∞v

544

NaOH

sodium hydroxide

¹Σ

C_∞v

545

BeOH

beryllium monohydroxide

²A^'

C_s

546

BeOH

beryllium monohydroxide

²Σ

C_∞v

547

MgOH

magnesium hydroxide

²A^'

C_s

548

HBO

Boron hydride oxide

¹Σ

C_∞v

549

HBS

hydrogen boron sulfide

¹Σ

C_∞v

550

COH

Hydroxymethylidyne

551

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

552

HCO

Formyl radical

²A^'

C_s

553

HCO^-

formyl anion

¹A^'

C_s

554

HCO⁺

Formyl cation

¹Σ

C_∞v

555

HNO

Nitrosyl hydride

¹A^'

C_s

556

HNO^-

Nitrosyl hydride anion

²A^"

C_s

557

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

558

NOH

Hydroxyimidogen

³A^"

C_s

559

NOH⁺

O-protonated nitric oxide

²A^'

C_s

560

HNS

Sulfur imide

¹A^'

C_s

561

HNS^-

Sulfur imide anion

²A

C_s

562

HO₂

Hydroperoxy radical

²A^"

C_s

563

HO₂^-

Hydroperoxy anion

¹A^'

C_s

564

HO₂⁺

Hydroperoxy cation

³A^"

C_s

565

HSO⁺

Sulfur Monoxide, S-protonated

566

SOH

Sulfur Hydroxide

567

SOH⁺

Sulfur Monoxide, protonated

568

HS₂

Thiosulfeno radical

²A^"

C_s

569

H₂CO

Formaldehyde

¹A₁

C_2v

570

H₂CO^-

formaldehyde anion

²A^'

C_s

571

H₂CO^-

formaldehyde anion

572

H₂CO⁺

formaldehyde cation

²B₂

C_2v

573

HOCH

hydroxycarbene

¹A^'

CS trans

574

HOCH

hydroxycarbene

¹A^'

CS cis

575

H₂CS

Thioformaldehyde

¹A₁

C_2v

576

H₂CS^-

thioformaldehyde anion

577

H₂CS^-

thioformaldehyde anion

578

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

579

H₂NO

nitroxide

²B₁

C_2v

580

H₂NO

nitroxide

²A^'

C_s

581

H₂O₂

Hydrogen peroxide

¹A

C₂

582

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

583

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

584

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

585

H₂OO

water oxide

586

HOSH

hydrogen thioperoxide

587

H₂S₂

Disulfane

¹A

C₂

588

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

589

CH₂OH

Hydroxymethyl radical

²A

C₁

590

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

591

CH₃O^-

methoxy anion

¹A₁

C_3v

592

CH₃O⁺

Methoxy cation

³A₁

C_3v

593

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

594

NH₂OH

hydroxylamine

¹A^'

C_s

595

NH₂OH⁺

Hydroxylamine cation

596

NH₃O

Ammonia Oxide

¹A₁

C_3v

597

H₂POH

Phosphinous acid

¹A₁^'

CS trans

598

H₂POH

Phosphinous acid

¹A₁^'

CS cis

599

H₃PO

Phosphine oxide

¹A₁

C_3v

600

NH₂SH

Thiohydroxylamine

601

NH₂SH

Thiohydroxylamine

602

NH₃S

sulfidoazane

603

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

604

CH₃OH

Methyl alcohol

¹A^'

C_s

605

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

606

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

607

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

608

CH₃OH⁺

Methyl alcohol cation

²A

C₁

609

CH₃SH

Methanethiol

¹A^'

C_s

610

CH₃SH⁺

Methanethiol cation

²A^"

C_s

611

SiH₃OH

silanol

612

NH₂OH₂⁺

protonated hydroxylamine

613

NH₃OH⁺

N-protonated hydroxylamine

614

H₂OH₂O

water dimer

¹A^'

C_s

615

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

616

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

617

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

618

LiF

lithium fluoride

¹Σ

C_∞v

619

LiCl

lithium chloride

¹Σ

C_∞v

620

NaF

sodium fluoride

¹Σ

C_∞v

621

NaF^-

sodium fluoride anion

²Σ

C_∞v

622

NaF⁺

sodium fluoride cation

²Σ

C_∞v

623

NaCl

Sodium Chloride

¹Σ

C_∞v

624

LiBr

Lithium Bromide

¹Σ

C_∞v

625

NaBr

Sodium Bromide

¹Σ

C_∞v

626

LiF^-

lithium fluoride anion

²Σ

C_∞v

627

LiF⁺

lithium fluoride cation

²Π

C_∞v

628

BeF

Beryllium monofluoride

²Σ

C_∞v

629

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

630

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

631

BeCl

beryllium monochloride

²Σ

C_∞v

632

MgF

Magnesium monofluoride

²Σ

C_∞v

633

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

634

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

635

MgCl

magnesium monochloride

²Σ

C_∞v

636

TiCl

Titanium Monochloride

⁴Σ

C_∞v

637

ZnF

Zinc monofluoride

²Σ

C_∞v

638

CaBr

Calcium monobromide

639

Boron monofluoride

¹Σ

C_∞v

640

BF^-

Boron monofluoride anion

²Π

C_∞v

641

BF⁺

Boron monofluoride cation

²Σ

C_∞v

642

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

643

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

644

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

645

BCl

boron monochloride

¹Σ

C_∞v

646

BCl^-

boron monochloride anion

²Π

C_∞v

647

BCl⁺

boron monochloride cation

²Σ

C_∞v

648

AlCl

Aluminum monochloride

¹Σ

C_∞v

649

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

650

ScF

Scandium monofluoride

¹Σ

C_∞v

651

BBr

Boron monobromide

¹Σ

C_∞v

652

GaF

Gallium monofluoride

¹Σ

C_∞v

653

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

654

AlBr

Aluminum monobromide

655

GaCl

Gallium monochloride

¹Σ_G

C_∞v

656

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

657

Fluoromethylidyne

²Π

C_∞v

658

CF^-

carbon monofluoride anion

³Σ

C_∞v

659

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

660

CCl

carbon monochloride

²Π

C_∞v

661

CCl^-

carbon monochloride anion

³Σ

C_∞v

662

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

663

SiF

silicon monofluoride

²Π

C_∞v

664

SiF^-

silicon monofluoride anion

³Σ

C_∞v

665

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

666

SiCl

Clorosilylidyne

²Π

C_∞v

667

CBr

Carbon monobromide

²Π

C_∞v

668

GeF

Germanium monofluoride

²Π

C_∞v

669

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

670

GeCl

Germanium monochloride

²Π

C_∞v

671

GeCl⁺

Germanium monochloride cation

672

SiBr

Silicon monobromide

²Π

C_∞v

673

SiBr⁺

Silicon monobromide cation

674

nitrogen fluoride

³Σ

C_∞v

675

NF^-

nitrogen monofluorine anion

²Π

C_∞v

676

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

677

NCl

nitrogen monochloride

³Σ

C_∞v

678

NCl^-

nitrogen monochloride anion

²Π

C_∞v

679

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

680

phosphorus monofluoride

³Σ

C_∞v

681

PF^-

phosphorus monofluoride anion

²Π

C_∞v

682

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

683

PCl

phosphorus chloride

³Σ

C_∞v

684

PCl^-

phosphorus monochloride anion

²Π

C_∞v

685

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

686

AsF

Arsenic monofluoride

³Σ

C_∞v

687

AsF

Arsenic monofluoride

¹Δ

C_∞v

688

NBr

nitrogen monobromide

³Σ^-

C_∞v

689

AsCl

Arsenic monochloride

³Σ

C_∞v

690

PBr

Phosphorus monobromide

691

Oxygen monofluoride

²Π

C_∞v

692

FO^-

flourine oxide anion

¹Σ

C_∞v

693

FO⁺

fluorine monoxide cation

³Σ

C_∞v

694

ClO

Monochlorine monoxide

²Π

C_∞v

695

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

696

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

697

Monosulfur monofluoride

²Π

C_∞v

698

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

699

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

700

SCl

sulfur monochloride

²Π

C_∞v

701

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

702

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

703

BrO

Bromine monoxide

²Π

C_∞v

704

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

705

SeF

Selenium monofluoride

²Π

C_∞v

706

SeCl

Selenium monochloride

²Π

C_∞v

707

BrCl

Bromine monochloride

¹Σ

C_∞v

708

F₂

Fluorine diatomic

¹Σ_g

D_∞h

709

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

710

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

711

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

712

ClF^-

clorine monofluoride anion

²Σ

C_∞v

713

ClF⁺

clorine monofluoride cation

²Π

C_∞v

714

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

715

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

716

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

717

BrF

Bromine monofluoride

¹Σ

C_∞v

718

BrF^-

bromine fluoride anion

²Σ

C_∞v

719

BrF⁺

bromine fluoride cation

²Π

C_∞v

720

Br₂

Bromine diatomic

¹Σ_g

D_∞h

721

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

722

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

723

HCF

Fluoromethylene

¹A^'

C_s

724

HCF

Fluoromethylene

³A^"

C_s

725

HCCl

Chloromethylene

¹A^'

C_s

726

HCCl

Chloromethylene

³A^"

C_s

727

CHBr

bromomethylene

¹A^'

C_s

728

CHBr

bromomethylene

³A^"

C_s

729

HOF

Hypofluorous acid

¹A^'

C_s

730

DOCl

Hypochlorous acid-d

¹A^'

C_s

731

HOCl

hypochlorous acid

¹A^'

C_s

732

HOCl⁺

hypochlorous acid cation

733

HOBr

Hypobromous acid

¹A^'

C_s

734

HOBr⁺

Hypobromous acid cation

²A^"

C_s

735

F₂H⁺

Fluorine, protonated

¹A^'

C_s

736

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

737

ClFH⁺

Chlorine fluoride, F-protonated

738

FClH⁺

Chlorine fluoride, Cl-protonated

739

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

740

CH₂Br

bromomethyl radical

²A^'

C_s

741

CH₂Br

bromomethyl radical

742

CH₂F

fluoromethyl radical

²A

C_s

743

CH₂F⁺

fluoromethyl cation

744

CH₂Cl⁺

chloromethyl cation

745

CH₂Cl

chloromethyl radical

²A^'

C_s

746

CH₂Cl

chloromethyl radical

²B₁

C_2v

747

NH₂Cl

chloramine

¹A^'

C_s

748

CH₃F⁺

methyl fluoride cation

749

CD₃F

methylfluoride-d3

¹A₁

C_3v

750

CH₃F

Methyl fluoride

¹A₁

C_3v

751

CD₃Cl

methyl chloride d3

¹A₁

C_3v

752

CH₃Cl

Methyl chloride

¹A₁

C_3v

753

SiH₃Cl

chlorosilane

¹A₁

C₁

754

CH₃Br

methyl bromide

¹A₁

C_3v

755

NH₃Cl⁺

protonated monochloroammonia

756

CH₃ClH⁺

methyl chloride, protonated

757

NH₄Cl

Ammonium chloride

758

LiNe⁺

Lithium Neon cation

759

Ne₂

Neon diatomic

¹Σ_g

D_∞h

760

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

761

Ar₂

Argon diatomic

¹S_g

D_∞h

762

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

763

Li₃

Lithium trimer

²B₂

C_2v

764

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

765

C₃

carbon trimer

¹Σ_g

D_∞h

766

C₃

carbon trimer

¹A₁

C_2v

767

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

768

C₃H₃

cyclopropenyl radical

²A^'

C_s

769

C₃H₄

cyclopropene

¹A₁

C_2v

770

CH₃CCH

propyne

¹A^'

C_3v

771

C₃H₅

Allyl radical

²A₂

C_2v

772

C₃H₅

Allyl radical

²A^"

C_s

773

C₃H₅⁺

Allyl cation

¹A₁

C_2v

774

CH₃CHCH

1-propenyl radical

²A^'

C_s

775

C₃H₆

Cyclopropane

¹A₁^'

D_3h

776

CH₂CHCH₃

Propene

¹A^'

C_s

777

C₃H₇

n-Propyl radical

²A^"

C₁

778

C₃H₇⁺

cyclopropane, protonated

779

CH₃CHCH₃

Isopropyl radical

²A

C₂

780

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

781

C₃H₈

Propane

¹A₁

C_2v

782

Si₃H₈

trisilane

783

LiCN

lithium cyanide

¹Σ

C*V LiCN

784

LiCN

lithium cyanide

¹A^'

C_s

785

LiCN

lithium cyanide

¹Σ

C*V LiNC

786

NaCN

Sodium Cyanide

¹Σ

C_∞v

787

NaCN

Sodium Cyanide

¹A

C_s

788

NaCN

Sodium Cyanide

¹Σ

C_∞v

789

ZnCN

Zinc monocyanide

²Σ

C_∞v

790

ZnNC

Zinc isocyanide

²Σ

C_∞v

791

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

792

NCN

Cyanoimidogen

³Σ_g

D_∞h

793

NCN

Cyanoimidogen

¹Σ_g

D_∞h

794

N₃

azide radical

²Π_g

D_∞h

795

N₃⁺

azide cation

³Σ_g

D_∞h

796

N₃⁺

azide cation

³Σ

C_∞v

797

HCCN

cyanomethylene

³A^"

C_s

798

HCCN

cyanomethylene

³Σ

C_∞v

799

HCCN

cyanomethylene

800

HN₃

hydrogen azide

¹A^'

C_s

801

HN₃⁺

Hydrazoic acid cation

802

HNCNH

diiminomethane

¹A

C₂

803

NH₂CN

cyanamide

¹A₁

C_2v

804

HNNNH⁺

1,2-Triazadienium

805

CH₃CN

Acetonitrile

¹A₁

C_3v

806

CH₃CN^-

acetonitrile anion

²E

C_3v

807

CH₃CN^-

acetonitrile anion

²A^'

C_s

808

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

809

CHNCH₂

2H-Azirine

810

CHNHCH

1H-Azirine

811

H₂CCNH

Ethenimine

812

H₂CNCH

methyleneaminomethylene

813

HCCNH₂

Ethynamine

814

HCNCH₂⁺

2H-Azirine cation

815

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

816

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

817

NH₂CNH⁺

cyanamide, cn protonated

818

NH₃CN⁺

cyanamide, amine protonated

819

CH₂CHNH

vinylazine

²A^"

CS cis

820

CH₂CHNH

vinylazine

²A^"

CS trans

821

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

822

CH₃CHNH

ethanimine

¹A^'

CS NH up

823

CH₃CHNH

ethanimine

¹A^'

CS NH down

824

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

825

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

826

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

827

CH₃CH₂NH₂

Ethylamine

828

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

829

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

830

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

831

Li₂O

dilithium oxide

¹Σ_g

D_∞h

832

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

833

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

834

Li₂S

dilithium sulfide

¹A₁

C_2v

835

Na₂O

disodium monoxide

¹Σ_g

Linear

836

Na₂O

disodium monoxide

¹A₁

C_2v

837

Na₂S

Sodium sulfide

838

Na₂S

Sodium sulfide

839

NaO₂

Sodium superoxide

840

CCO

Dicarbon monoxide

³Σ

C_∞v

841

CCO

Dicarbon monoxide

¹Π

C_∞v

842

NCO

isocyanato radical

²Π

C_∞v

843

BO₂

Boron dioxide

²A^'

D_∞h

844

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

845

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

846

N₂O

Nitrous oxide

¹Σ

C_∞v

847

N₂O^-

Nitrous oxide anion

²A^'

C_s

848

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

849

NNS

Nitrogen sulfide

¹Σ

C_∞v

850

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

851

CO₂

Carbon dioxide

¹Σ_g

D_∞h

852

CO₂^-

Carbon dioxide anion

²A₁

C_2v

853

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

854

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

855

OCS

Carbonyl sulfide

¹Σ

C_∞v

856

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

857

SiO₂

silicon dioxide

¹Σ_g

D_∞h

858

CS₂

Carbon disulfide

¹Σ_g

D_∞h

859

CS₂^-

Carbon disulfide anion

²A₁

C_2v

860

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

861

TiO₂

Titanium dioxide

¹A₁

C_2v

862

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

863

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

864

OCSe

Carbonyl selenide

¹Σ

C_∞v

865

SCSe

Carbon sulfide selenide

866

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

867

CSe₂

Carbon diselenide

¹A₁

D_∞h

868

NO₂

Nitrogen dioxide

²A₁

C_2v

869

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

870

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

871

NSO

sulfinyl amidogen

872

PO₂

Phosphorus dioxide

²A₁

C_2v

873

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

874

SNO

Nitrogen oxide sulfide

875

AsO₂

Aresenic dioxide

²A₁

C_2v

876

O₃

Ozone

¹A₁

C_s

877

O₃^-

Ozone anion

²B₁

C_2v

878

O₃⁺

Ozone cation

²A₁

C_2v

879

SO₂

Sulfur dioxide

¹A₁

C_2v

880

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

881

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

882

SSO

Disulfur monoxide

¹A^'

C_s

883

S₃

Sulfur trimer

¹A₁

C_2v

884

S₃

Sulfur trimer

885

S₃^-

Sulfur trimer anion

²B₁

C_2v

886

S₃⁺

Sulfur trimer cation

²B₂

C_2v

887

SeO₂

Selenium dioxide

¹A₁

C_2v

888

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

889

HCCO

ketenyl radical

²Π

C_∞v

890

HCCO

ketenyl radical

²A^"

C_s

891

HCNO

fulminic acid

¹Σ

C_∞v

892

HCNO

fulminic acid

¹A^'

C_s

893

HNCO

Isocyanic acid

¹A^'

C_s

894

HOCN

cyanic acid

¹A^'

C_s

895

HNCS

Isothiocyanic acid

896

HNCS

Isothiocyanic acid

897

HSCN

thiocyanic acid

¹A^'

C_s

898

HCO₂^-

formate anion

¹A₁

C_2v

899

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

900

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

901

HCOO

formate neutral radical

²A^'

C_s

902

HOCO

Hydrocarboxyl radical

¹A^'

cis

903

HOCO

Hydrocarboxyl radical

¹A^'

trans

904

HNO₂

Nitrous acid

¹A^'

C_s

905

O₃H⁺

protonated ozone

¹A^'

C_s

906

O₃H⁺

protonated ozone

907

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

908

C₂H₂O

Oxirene

¹A₁

C_2v

909

CH₂CO

Ketene

¹A₁

C_2v

910

CH₂CS

Thioketene

911

Be(OH)₂

Beryllium hydroxide

912

Be(OH)₂

Beryllium hydroxide

913

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

914

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

915

NH₂NO

Nitrosamide

¹A

C₁

916

H₂COO

Dioxymethyl radical

²A^'

C_s

917

H₂COO⁺

dioxymethyl cation

²A^'

C_s

918

HCOOH

Formic acid

¹A^'

C_s

919

HCOOH

Formic acid

920

H₂O₃

Hydrogen trioxide

¹A

C₂

921

HSSSH

trisulfane

¹A

C₂

922

HSSSH

trisulfane

¹A^'

C_s

923

NaOCH₃

Sodium methoxide

¹A₁

C_3v

924

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

925

BH₃CO

Borane carbonyl

¹A₁

C_3v

926

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

927

CH₂CHO

Vinyloxy radical

²A^"

C_s

928

CH₂COH⁺

ketene, protonated

929

CH₂NOH

formaldoxime

¹A^'

C_s

930

CH₃NO

nitrosomethane

¹A^'

C_s

931

CHONH₂

formamide

¹A^'

Planar

932

CHONH₂

formamide

¹A

Non-Planar

933

CNOH₃

1,2-oxaziridine

¹A

C₁

934

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

935

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

936

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

937

CHSNH₂

thioformamide

938

NHCHSH

Methanimidothioic acid

939

CH₂OOH

CH2OOH radical

²A

C₁

940

C₂H₄O

Ethylene oxide

¹A₁

C_2v

941

C₂H₄O⁺

ethylene oxide cation

942

CH₃CHO

Acetaldehyde

¹A^'

C_s

943

CH₃CHO⁺

acetaldehyde cation

944

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

945

C₂H₄S

Thiirane

¹A₁

C_2v

946

CH₂CHSH

Ethenethiol

947

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

948

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

949

NH₂CHOH⁺

Formamide, O-protonated

950

CH₂(OH)₂

methanediol

¹A

C₂

951

CH₃SSH

Hydrogen methyl disulfide

952

HSCH₂SH

Methanedithiol

953

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

954

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

955

CH₃CH₂O

Ethoxy radical

²A^'

C_s

956

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

957

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

958

CH₃OCH₂

methoxymethyl radical

²A

C₁

959

NH₂CH₂OH

aminomethanol

960

CH₃CH₂OH

Ethanol

¹A^'

C_s

961

CH₃CH₂SH

ethanethiol

¹A^'

C_s

962

CH₃CH₂SH

ethanethiol

¹A

C₁

963

CH₃SCH₃⁺

dimethyl sulfide cation

964

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

965

CuF₂

Copper difluoride

²Π_g

D_∞h

966

CNF

iso cyanogen fluoride

¹Σ

C_∞v

967

FCN

Cyanogen fluoride

¹Σ

C_∞v

968

ClCN

chlorocyanogen

¹Σ

C_∞v

969

BrCN

Cyanogen bromide

¹Σ

C_∞v

970

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

971

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

972

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

973

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

974

CaBr₂

Calcium dibromide

975

FCO

Carbonyl fluoride

²A^'

C_s

976

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

977

ClCO

carbonyl monochloride

²A^'

C_s

978

BF₂

Boron difluoride radical

²A₁

C_2v

979

FNO

Nitrosyl fluoride

¹A^'

C_s

980

ClNO

Nitrosyl chloride

¹A^'

C_s

981

FNS

Thionitrosyl fluoride

¹A^'

C_s

982

FSN

Thiazyl fluoride

¹A^'

C_s

983

OPCl

Phosphorus oxychloride

984

BrNO

Nitrosyl bromide

¹A^'

C_s

985

CF₂

Difluoromethylene

¹A₁

D_∞h

986

CF₂

Difluoromethylene

³B₁

C_2v

987

CF₂^-

Difluoromethylene anion

²B₁

C_2v

988

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

989

CFCl

chlorofluoromethylene

¹A^'

C_s

990

SiF₂

Silicon difluoride

¹A₁

C_2v

991

SiF₂

Silicon difluoride

³B₁

C_2v

992

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

993

CCl₂

dichloromethylene

¹A₁

C_2v

994

CCl₂^-

dichloromethylene anion

²B₁

C_2v

995

GeF₂

Germanium difluoride

¹A₁

C_2v

996

GeCl₂

Germanium dichloride

¹A₁

C_2v

997

CBr₂

dibromomethylene

¹A₁

C_2v

998

CBr₂

dibromomethylene

³B₁

C_2v

999

FOO

Dioxygen monofluoride radical

²A^"

C_s

1000

ClOO

chloroperoxy radical

²A^"

C_s

1001

OClO

Chlorine dioxide

²B₁

D_∞h

1002

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1003

ClSO

Sulfur chloride oxide

²A^"

C_s

1004

ClS₂

Sulfur chloride

²A^"

C_s

1005

BrOO

Bromine dioxide

1006

OBrO

Bromine dioxide radical

²B₁

C_2v

1007

NF₂

Difluoroamino radical

²B₁

C_2v

1008

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1009

PF₂

Phosphorus difluoride

1010

FClO

chlorosyl fluoride

¹A^'

C_s

1011

F₂O

Difluorine monoxide

¹A₁

C_2v

1012

ClOF

Chlorine hypofluorite

¹A^'

C_s

1013

SF₂

sulfur difluoride

¹A₁

C_2v

1014

SF₂^-

sulfur difluoride anion

²A^'

C_s

1015

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1016

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1017

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1018

SCl₂

Sulfur dichloride

¹A₁

C_2v

1019

BrOCl

Bromine hypochlorite

¹A^'

C_s

1020

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1021

F₃^-

trifluoride anion

¹Σ

C_∞v

1022

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1023

SFCl

Sulfur chloride fluoride

1024

HCCF

Fluoroacetylene

¹Σ

C_∞v

1025

HCCCl

Chloroacetylene

¹Σ

C_∞v

1026

HCCBr

bromoacetylene

¹Σ

C_∞v

1027

HFCO⁺

formyl fluoride cation

²A^'

C_s

1028

COHCl

Formyl chloride

¹A^'

C_s

1029

COHBr

Formyl bromide

¹A^'

C_s

1030

BHF₂

Difluoroborane

¹A₁

C_2v

1031

CHCl₂

dichloromethyl radical

²B₁

C_2v

1032

CHCl₂

dichloromethyl radical

²A^'

C_s

1033

CHF₂

difluoromethyl radical

²A

C_s

1034

CHF₂⁺

difluoromethyl cation

1035

CHFCl

Chlorofluoromethyl radical

1036

CHFCl⁺

Chlorofluoromethyl cation

1037

CHCl₂⁺

dichloromethyl cation

1038

CHBr₂

dibromomethyl radical

1039

HOClO

Chlorous acid

¹A

C₁

1040

NHF₂

difluoramine

1041

NHCl₂

dichloroamine

1042

SiH₂F₂

difluorosilane

1043

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1044

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1045

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1046

CH₂Br₂

dibromomethane

¹A₁

C_2v

1047

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1048

CH₃MgBr

Methyl Magnesium Bromide

1049

CH₂FOH

fluoromethanol

1050

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1051

CHClCH₃

1-chloroethyl radical

²A

C₁

1052

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1053

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1054

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1055

C₄

Carbon tetramer

³Σ_g

D_∞h

1056

C₄

Carbon tetramer

1057

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1058

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1059

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1060

C₄H₄

cyclobutadiene

¹A_g

D_2h

1061

C₄H₄

Tetrahedrane

1062

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1063

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1064

C₄H₈

methylcyclopropane

¹A^'

C_s

1065

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1066

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1067

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1068

Li₃N

trilithium nitride

¹A^'

D_3h

1069

Li₃N

trilithium nitride

¹A₁

C_3v

1070

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1071

As₄

Arsenic tetramer

¹A₁

T_d

1072

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1073

H₂CNCN

cyanamide, methylene

1074

HNCCNH

Ethenediimine

1075

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1076

CH₃N₃

methyl azide

¹A^'

C_s

1077

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1078

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1079

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1080

CH₅N₃

Guanidine

¹A

C₁

1081

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1082

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1083

H₂NCHCHNH₂

diaminoethylene

1084

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1085

CH₆N₃⁺

guanidinium

¹A₁

D₃

1086

CH₇N₃

triaminomethane

1087

C₄H₈

cyclobutane

¹A₁

D_2d

1088

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1089

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1090

N(SiH₃)₃

trisilylamine

1091

(CH₃)₃NH⁺

protonated trimethyl amine

1092

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1093

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1094

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1095

ONNO

NO dimer

¹A_g

trans C2H

1096

ONNO

NO dimer

¹A₁

cis C2V

1097

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1098

CS₃^--

Carbonotrithioate

1099

NO₃^-

nitrate anion

¹A₁^'

D_3h

1100

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1101

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1102

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1103

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1104

SeO₃

selenium trioxide

¹A₁^'

D_3h

1105

S₄

Sulfur tetramer

1106

S₄

Sulfur tetramer

1107

S₄

Sulfur tetramer

1108

HCO₃^-

bicarbonate anion

1109

HNO₃

Nitric acid

¹A^'

C_s

1110

HSO₃

Hydroxysulfonyl radical

²A

C₁

1111

NH₂NO₂

nitramide

¹A^'

C_s

1112

C₃H₂O

Propadienal

1113

C₃H₂O

Propadienal

1114

H₂CO₃

Carbonic acid

¹A₁

C_2v

1115

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1116

H₂SO₃

Sulfurous acid

¹A^'

C_s

1117

CH₃NCO

methylisocyante

1118

HOCH₂CN

cyanomethanol

1119

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1120

NH₂COOH

Carbamic acid

¹A^'

C_s

1121

NH₂COOH

Carbamic acid

¹A

C₁

1122

H₃AlO₃

Aluminum hydroxide

1123

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1124

NH₂CONH₂

Urea

¹A

C₂

1125

NH₂CONH₂

Urea

¹A^'

C_s

1126

NH₂CONH₂

Urea

¹A₁

C_2v

1127

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1128

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1129

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1130

CH₂C(OH)NH₂

1-amino vinyl alchohol

1131

CH₃C(OH)=NH

Ethaninidic acid

1132

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1133

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1134

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1135

CH₃CSNH₂

Ethanethioamide

1136

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1137

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1138

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1139

C₃H₅OH

Cyclopropanol

¹A

C₁

1140

C₃H₆O

2-Propen-1-ol

¹A

C₁

1141

C₃H₆O

Acetone enol

¹A^'

C_s

1142

C₃H₆O

Oxetane

¹A₁

C_2v

1143

C₃H₆O

Oxetane

¹A^'

C_s

1144

CH₃CH₂CHO

Propanal

¹A^'

C_s

1145

CH₃COCH₃^-

acetone anion

²A^'

C_s

1146

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1147

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1148

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1149

Li₂F₂

Lithium fluoride dimer

1150

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1151

FNO₂

Nitryl fluoride

¹A₁

C_2v

1152

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1153

ClONO

chlorine nitrite

¹A^'

CS cis

1154

BrONO

Bromine nitrite

¹A^'

CS trans

1155

CF₂O

Carbonic difluoride

¹A₁

C_2v

1156

CF₂O⁺

Carbonic difluoride cation

1157

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1158

Cl₂CS

Thiophosgene

¹A₁

C_2v

1159

COBr₂

Carbonic dibromide

¹A₁

C_2v

1160

BF₃

Borane, trifluoro-

¹A^'

D_3h

1161

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1162

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1163

BF₃⁺

boron trifluoride cation

1164

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1165

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1166

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1167

BCl₃⁺

Boron Trichloride cation

1168

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1169

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1170

BBr₃

Boron tribromide

¹A₁^'

D_3h

1171

CF₃

Trifluoromethyl radical

²A₁

C_3v

1172

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1173

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1174

CF₂Cl

difluorochloromethyl radical

1175

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1176

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1177

CFCl₂

dichlorofluoromethyl radical

1178

CCl₃

Trichloromethyl radical

²A₁

C₃

1179

CBr₃

tribromomethyl radical

1180

FOOF

Perfluoroperoxide

¹A

C₂

1181

ClO₂F

Chloryl fluoride

¹A^'

C_s

1182

F₂SO

Thionyl Fluoride

¹A^'

C_s

1183

ClOOCl

Dichlorine dioxide

¹A

C₂

1184

SSCl₂

Thiothionyl chloride

1185

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1186

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1187

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1188

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1189

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1190

NCl₃

nitrogen trichloride

¹A₁

C_3v

1191

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1192

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1193

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1194

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1195

SF₃

Sulfur trifluoride

²A^'

C_s

1196

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1197

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1198

BrF₃

Bromine trifluoride

¹A₁

C_2v

1199

HClO₃

Chloric Acid

¹A^'

C_s

1200

HClO₃

Chloric Acid

¹A

C₁

1201

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1202

SiHF₃

trifluorosilane

1203

CDCl₃

trichloromethane-d

¹A₁

C_3v

1204

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1205

CHFClBr

fluorochlorobromomethane

¹A

C₁

1206

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1207

CHBr₂F

dibromofluoromethane

1208

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1209

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1210

AsF₃H⁺

Arsenic trifluoride, protonated

1211

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1212

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1213

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1214

CHBrCHBr

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

1215

CHBrCHBr

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

1216

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1217

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1218

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1219

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1220

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1221

CH₂CHCH₂F

Allyl Fluoride

1222

CH₂FCH₂OH

2-fluoroethanol

1223

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1224

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1225

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1226

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1227

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1228

B₅H₉

pentaborane9

1229

C₅H₄

pentatetraene

1230

C₅H₆

Propellane

¹A₁

D_3h

1231

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1232

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1233

C₅H₈

1-pentyne

¹A^'

C_s

1234

C₅H₈

Bicyclo[1.1.1]pentane

1235

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1236

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1237

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1238

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1239

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1240

C₄H₄N

pyrrolide radical

²A₂

C_2v

1241

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1242

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1243

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1244

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1245

C₄H₅N

Pyrrole

¹A₁

C_2v

1246

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1247

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1248

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1249

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1250

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1251

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1252

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1253

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1254

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1255

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1256

PO₄^---

phosphate

¹A₁

T_d

1257

HOONO₂

peroxy nitric acid

¹A

C₁

1258

HSO₄^-

bisulfate anion

¹A^'

C_s

1259

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1260

CHOCOOH

oxo acetic acid

¹A^'

C_s

1261

CHOOCHO

diformyl ether

1262

H₂SeO₄

Selenic acid

¹A

C₂

1263

C₃H₃NO

Oxazole

¹A^'

C_s

1264

C₃H₃NS

Thiazole

1265

H₃PO₄

Phosphoric Acid

¹A

C₃

1266

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1267

C₄H₄Se

selenophene

1268

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1269

HOCHCCHOH

allenediol

¹A

C₂

1270

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1271

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1272

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1273

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1274

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1275

CH₂CHSCHCH₂

Divinyl sulfide

1276

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1277

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1278

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1279

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1280

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1281

C₄H₉SH

1-Butanethiol

1282

FNO₃

Fluorine nitrate

¹A^'

C_s

1283

ClONO₂

Chlorine nitrate

¹A^'

C_s

1284

BrONO₂

Bromine nitrate

¹A^'

C_s

1285

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1286

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1287

CF₄

Carbon tetrafluoride

¹A₁

T_d

1288

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1289

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1290

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1291

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1292

CCl₄

Carbon tetrachloride

¹A₁

T_d

1293

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1294

CBrCl₂F

bromodichlorofluoromethane

1295

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1296

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1297

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1298

CBr₂ClF

dibromochlorofluoromethane

1299

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1300

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1301

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1302

CBr₄

Carbon tetrabromide

¹A₁

T_d

1303

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1304

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1305

SeF₄

Selenium tetrafluoride

1306

HClO₄

perchloric acid

¹A

C_s

1307

CF₃OH

trifluoromethanol

¹A^'

C_s

1308

CH₂ClCCCl

1,3-dichloropropyne

1309

CHCl₂CCH

3,3-dichloropropyne

1310

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1311

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1312

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1313

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1314

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1315

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1316

C₂H₂N₂O

Furazan

1317

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1318

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1319

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1320

C₆H₅^-

phenyl anion

¹A₁

C_2v

1321

C₆H₆

Prismane

1322

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1323

C₆H₆

Benzvalene

¹A₁

C_2v

1324

C₆H₆

Dewar Benzene

1325

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1326

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1327

C₆H₈

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

¹A^'

C_2h

1328

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1329

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1330

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1331

C₆H₁₂

hex-1-ene

¹A^'

C_s

1332

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1333

N₃P₃

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

1334

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1335

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1336

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1337

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1338

C₃H₂O₃

vinylene carbonate

1339

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1340

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1341

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1342

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1343

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1344

C₅H₆O

2H-Pyran

1345

C₅H₆O

2-methylfuran

¹A^'

C_s

1346

C₅H₆O

3-Methylfuran

¹A^'

C_s

1347

C₅H₆O

Pentadienal

1348

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1349

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1350

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1351

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1352

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1353

C₅H₈O

Cyclopentanone

¹A

C₂

1354

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1355

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1356

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1357

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1358

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1359

C₄F₂

difluorobutadiyne

1360

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1361

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1362

C₂ClF₃

Ethene, chlorotrifluoro-

1363

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1364

CFClCClF

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

¹A_G

C_2h

1365

CFClCFCl

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

¹A₁

C_2v

1366

C₂Br₄

tetrabromoethene

1367

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1368

SiF₅^-

silicon pentafluoride anion

1369

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1370

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1371

SF₅

Sulfur pentafluoride

²A₁

C_4v

1372

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1373

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1374

CHFClCHClF

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

¹A_G

C_i

1375

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1376

CHFClCHFCl

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

¹A

C₂

1377

CHCl₂CHCl₂

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

1378

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1379

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1380

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1381

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1382

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1383

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1384

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1385

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1386

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1387

C₇H₁₀

Norbornene

1388

F₂CCCF₂

tetrafluoroallene

1389

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1390

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1391

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1392

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1393

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1394

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1395

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1396

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1397

C₈H₆

Calicene

¹A₁

C_2v

1398

S₄N₄

Tetrasulfur tetranitride

1399

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1400

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1401

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1402

C₆H₄Cl₂

1,4-dichlorobenzene

1403

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1404

C₉H₈

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

¹A₁

D_2d

1405

C(CN)₄

tetracyanomethane

¹A₁

T_d

1406

C₃Cl₃N₃

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

¹A₁^'

D_3h

1407

C₃F₆

hexafluoropropene

1408

C₁₀H₈

Azulene

¹A₁

C_2v

1409

C₁₀H₈

naphthalene

¹A_g

D_2h

1410

C₁₀H₁₀

bullvalene

1411

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1412

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1413

C₄F₆

perfluorobutadiene

¹A

C₂

1414

C₆H₅COC₆H₅

benzophenone

¹A

C₂

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	HeH	Helium hydride	heh
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	Ca^-	Calcium atom anion	ca-
15	Ca⁺	Calcium atom cation	ca+
16	Zn	Zinc atom	zn
17	Zn^-	Zinc atom anion	zn-
18	Zn⁺	Zinc atom cation	zn+
19	ZnH	Zinc monohydride	znh
20	CaH₂	Calcium Hydride	cah2
21	ZnH₂	Zinc hydride	znh2
22	AlH₂^-	aluminum dihydride anion	alh2-
23	AlH₂⁺	aluminum dihydride cation	alh2+
24	BH₃^-	boron trihydride anion	bh3-
25	Ti	Titanium atom	ti
26	Ti^-	Titanium atom anion	ti-
27	Ti⁺	Titanium atom cation	ti+
28	Sn	Tin atom	sn
29	Sn⁺	Tin cation	sn+
30	CH	Methylidyne	ch
31	SiH₂^-	silicon dihydride anion	sih2-
32	SiH₂⁺	silicon dihydride cation	sih2+
33	SiH₃^-	Silyl anion	sih3-
34	CH₄⁺	Methane cation	ch4+
35	SnH₄	Stannane	snh4
36	Sb	Antimony atom	sb
37	SbH	Antimony monohydride	sbh
38	AsH₃⁺	Arsine cation	ash3+
39	SbH₃	Stibine	sbh3
40	AsH₄⁺	Arsonium	ash4+
41	Cr	Chromium atom	cr
42	Te	Tellurium atom	te
43	Te⁺	Tellurium atom cation	te+
44	TeH	Telluryl radical	teh
45	H₂Te	Hydrogen Telluride	h2te
46	Mn	Manganese atom	mn
47	I	Iodine atom	iodine
48	I^-	Iodine atom anion	iodine-
49	I⁺	Iodine atom cation	iodine+
50	HI	Hydrogen iodide	hi
51	HI⁺	Hydrogen iodide cation	hi+
52	H₂I⁺	Iodonium	h2i+
53	Fe	Iron atom	fe
54	Xe	Xenon atom	xe
55	XeH⁺	Xenon, protonated	xeh+
56	Co	Cobalt atom	cobalt
57	Ni	Nickel atom	ni
58	NaLi^-	lithium sodium anion	lina-
59	NaLi⁺	lithium sodium cation	lina+
60	LiK	Lithium Potassium	lik
61	NaK	Sodium Potassium	nak
62	NaK⁺	Sodium Potassium diatomic cation	nak+
63	K₂	Potassium diatomic	k2
64	Cu₂	Copper diatomic	cu2
65	Al₂	Aluminum diatomic	al2
66	Si₂⁺	silcon diatomic cation	si2+
67	ZnCH₂	Zinc methylene	znch2
68	CCH₂	vinylidene	vinylidene
69	Si₂H₂	disilyne	si2h2
70	CuCH₃	monomethyl copper	cuch3
71	ZnCH₃	Zinc monomethyl	znch3
72	CH₃CH	methylmethylene	ch3ch
73	CH₂SiH₂	silaethylene	ch2sih2
74	CH₃SiH₃	methyl silane	ch3sih3
75	TiN	Titanium mononitride	tin
76	P₂⁺	phosphorus diatomic cation	p2+
77	SbN	Antimony nitride	sbn
78	HNB	hydrogen nitrogen boron	hnb
79	HCN^-	Hydrogen cyanide anion	hcn-
80	HCP⁺	Phosphaethyne cation	hcp+
81	NNH	Dinitrogen monohydride	nnh
82	H₂CN⁺	hydrocyanonium cation	h2cn+
83	H₂NN	Isodiazene	h2nn
84	CH₃PH₂	Methyl phosphine	ch3ph2
85	CH₃NH₃⁺	protonated methylamine	ch3nh3+
86	KO	Potassium monoxide	ko
87	KO⁺	Potassium monoxide cation	ko+
88	CuO	Copper Monoxide	cuo
89	LiSe	Lithium monoselenide	lise
90	ZnO	zinc monoxide	zno
91	GaS	Gallium monosulfide	gas
92	CSe	Carbon monoselenide	cse
93	GeSe	Germanium monoselenide	gese
94	O₂^--	dioxygen dianion	o2--
95	SeS	Selenium monosulfide	ses
96	TeO	Tellurium monoxide	teo
97	Te₂	Tellurium diatomic	te2
98	KOH	Potassium hydroxide	koh
99	CaOH	Calcium monohydroxide	caoh
100	HCS	Thioformyl radical	hcs
101	HCS^-	Thioformyl anion	hcs-
102	HCS⁺	Thioformyl cation	hcs+
103	H₂CSe	Selenoformaldehyde	h2cse
104	H₂Se₂	hydrogen diselenide	h2se2
105	CH₃O	Methoxy radical	ch3o
106	CH₃S	thiomethoxy	ch3s
107	CH₃SeH	Methane selenol	ch3seh
108	H₂ONH₃	Water Ammonia Dimer	h2onh3
109	LiCl^-	lithium chloride anion	licl-
110	LiCl⁺	lithium chloride cation	licl+
111	KF	Potassium Fluoride	kf
112	NaCl^-	sodium chloride anion	nacl-
113	NaCl⁺	sodium chloride cation	nacl+
114	KCl	Potassium Chloride	kcl
115	CuF	Copper monofluoride	cuf
116	LiBr^-	lithium bromide anion	libr-
117	LiBr⁺	lithium bromide cation	libr+
118	CuCl	Copper monochloride	cucl
119	NaBr^-	sodium bromide anion	nabr-
120	NaBr⁺	sodium bromide cation	nabr+
121	KBr	Potassium Bromide	kbr
122	LiI	Lithium Iodide	lii
123	NaI	Sodium Iodide	nai
124	KI	Potassium Iodide	ki
125	CaF	Calcium monofluoride	caf
126	MgCl^-	magnesium monochloride anion	mgcl-
127	MgCl⁺	magnesium monochloride cation	mgcl+
128	CaCl	calcium monochloride	cacl
129	ZnF^-	Zinc monofluoride anion	znf-
130	ZnF⁺	Zinc monofluoride cation	znf+
131	ZnCl	Zinc monochloride	zncl
132	BeCl^-	beryllium monochloride anion	becl-
133	BeCl⁺	beryllium monochloride cation	becl+
134	AlCl^-	aluminum monochloride anion	alcl-
135	AlI	Aluminum monoiodide	ali
136	GaBr	Gallium monobromide	gabr
137	SiCl^-	silicon monochloride anion	sicl-
138	SiCl⁺	silicon monochloride cation	sicl+
139	SbF	Antimony monofluoride	sbf
140	SbCl	Antimony monochloride	sbcl
141	BrO⁺	Bromine monoxide cation	bro+
142	SBr	Sulfur monobromide radical	sbr
143	SBr⁺	Sulfur monobromide cation	sbr+
144	IO	Iodine monoxide	io
145	SeBr	Selenium monobromide	sebr
146	BrCl^-	bromine chloride anion	brcl-
147	BrCl⁺	bromine chloride cation	brcl+
148	IF	Iodine monofluoride	if
149	ICl	Iodine monochloride	icl
150	IBr	Iodine monobromide	ibr
151	I₂	Iodine diatomic	i2
152	I₂⁺	Iodine diatomic cation	i2+
153	HSiF	fluorosilylene	hsif
154	HSiCl	Chlorosilylene	hsicl
155	HSiBr	monobromosilylene	hsibr
156	HOI	Hypoiodous acid	hoi
157	FHF	Hydrogen difluoride	fhf
158	NH₂F	monofluoroamine	nh2f
159	H₂F₂	Hydrogen fluoride dimer	h2f2
160	CH₃Cl⁺	Methyl chloride cation	ch3cl+
161	SiH₃F	monofluorosilane	sih3f
162	GeH₃F	monofluorogermane	geh3f
163	GeH₃Cl	monochlorogermane	geh3cl
164	SiH₃Br	bromosilane	sih3br
165	CH₃I	methyl iodide	ch3i
166	SiH₃I	Silyl Iodide	sih3i
167	SiC₂	Silicon dicarbide	sic2
168	C₃H₃	Propargyl radical	propargyl
169	C₃H₃^-	Propargyl anion	c3h3-
170	C₃H₃⁺	cyclopropenyl cation	cpr+
171	C₃H₃⁺	Propargyl cation	c3h3+
172	CH₂CCH₂	allene	allene
173	Zn(CH₃)₂	dimethyl zinc	dmz
174	SiH₂(CH₃)₂	dimethylsilane	dms
175	KCN	Potassium cyanide	kcn
176	CuCN	Copper cyanide	cucn
177	AlCN	Aluminum monocyanide	alcn
178	AlNC	Aluminum isocyanide	alnc
179	CNN	Diazocarbene	cnn
180	N₃^-	azide anion	n3-
181	HCNN	diazomethyl radical	hcnn
182	CH₂N₂	diazirine	ch2n2
183	CH₂NN	diazomethane	ch2nn
184	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
185	CH₃NC	methyl isocyanide	ch3nc
186	NHCHNH₂	aminomethanimine	cn2h4
187	C₂H₅N	Aziridine	c2h5n
188	CH₂CHNH₂	aminoethene	aminoethene
189	CH₂NCH₃	N-methylmethanimine	nmm
190	NH₂BHNH₂	diaminoborane	nh2bhnh2
191	CH₃NHCH₃	Dimethylamine	ch3nhch3
192	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
193	LiO₂	Lithium dioxide	lio2
194	CNO^-	fulminate	cno-
195	NCO^-	cyanate	nco-
196	SCN	thiocyanato radical	scn
197	SCN^-	thiocyanide anion	scn-
198	SCTe	Carbon sulfide Telluride	scte
199	PO₂^-	Phosphorus dioxide anion	po2-
200	TeO₂	Tellurium Dioxide	teo2
201	CS₂H⁺	Carbon disulfide, protonated	cs2h+
202	HNNO	nitrosoazane	hnno
203	HOCO⁺	Hydrocarboxyl cation	hoco+
204	HNO₂⁺	nitrous acid cation	hno2+
205	CH₂CO⁺	Ketene cation	ch2co+
206	HCCOH	ethynol	hccoh
207	CH₂O₂	Dioxirane	diox
208	CH₃CO	Acetyl radical	ch3co
209	CH₃CO^-	Acetyl anion	ch3co-
210	CH₃CO⁺	acetyl cation	ch3co+
211	CH₃OO	methylperoxy radical	ch3oo
212	CH₃OO^-	methylperoxy anion	ch3oo-
213	CH₃OO⁺	methylperoxy cation	ch3oo+
214	CH₂CHOH	ethenol	ch2choh
215	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
216	CH₃OOH	Methyl peroxide	ch3ooh
217	H₂OH₂CO	water formaldehyde dimer	h2oh2co
218	CH₃OCH₃	Dimethyl ether	meome
219	CH₃SCH₃	Dimethyl sulfide	mesme
220	CH₃OHH₂O	methanol water dimer	ch3ohh2o
221	H₂OCH₃OH	water methanol dimer	h2och3oh
222	ZnF₂	Zinc difluoride	znf2
223	ICN	Cyanogen iodide	icn
224	FBO	Boron monofluoride monoxide	fbo
225	MgCl₂	Magnesium dichloride	mgcl2
226	ZnCl₂	Zinc dichloride	zncl2
227	BeBr₂	Beryllium bromide	bebr2
228	CaF₂	Calcium difluoride	caf2
229	INO	Nitrosyl iodide	ino
230	CCl₂⁺	dichloromethylene cation	ccl2+
231	SiCl₂	Dichlorosilylene	sicl2
232	FOO⁺	Fluorine dioxide cation	foo+
233	ClOO⁺	chloroperoxy cation	cloo+
234	OClO⁺	Chlorine dioxide cation	oclo+
235	PF₂⁺	Phosphorus difluoride cation	pf2+
236	SeF₂	Selenium difluoride	sef2
237	SeCl₂	Selenium Dichloride	secl2
238	SBr₂	Sulfur dibromide	sbr2
239	SeBr₂	Selenium dibromide	sebr2
240	BrOBr	Bromine oxide	brobr
241	Br₃^-	tribromide anion	br3-
242	I₃^-	triiodide	i3-
243	HCCF⁺	fluoroacetylene cation	hccf+
244	HFCO	formyl fluoride	hfco
245	BHCl₂	Borane, dichloro-	bhcl2
246	CH₂F₂	Methane, difluoro-	ch2f2
247	CH₂FCl	fluorochloromethane	ch2fcl
248	CH₂FI	fluoroiodomethane	ch2fi
249	CH₂ClI	chloroiodomethane	ch2cli
250	CH₂BrI	bromoiodomethane	ch2bri
251	CH₂I₂	Diiodomethane	ch2i2
252	CH₂CHF	Ethene, fluoro-	ch2chf
253	CH₂CHF⁺	fluoroethene cation	ch2chf+
254	C₂H₃Cl	Ethene, chloro-	ch2chcl
255	C₂H₃Br	vinyl bromide	c2h3br
256	C₂H₃I	Vinyl iodide	c2h3i
257	CH₃OCl	methyl hypochlorite	ch3ocl
258	C₂H₅F	fluoroethane	c2h5f
259	CH₃CH₂Cl	Ethyl chloride	c2h5cl
260	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
261	C₂H₅I	Ethyl iodide	c2h5i
262	XeF₂	Xenon difluoride	xef2
263	C₂H₃CCH	1-Buten-3-yne	c2h3cch
264	H₂CCCCH₂	Butatriene	h2cccch2
265	C₄H₆	Cyclobutene	c822355
266	C₄H₆	Methylenecyclopropane	c6142730
267	CH₂CCHCH₃	1,2-Butadiene	butad12
268	CH₂CHCHCH₂	1,3-Butadiene	c106990
269	CH₃CCCH₃	2-Butyne	c503173
270	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
271	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
272	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
273	B(CH₃)₃	trimethylborane	bme3
274	Al(CH₃)₃	trimethyl aluminum	tma
275	C(CH₃)₃	Tert-butyl radical	tbutyl
276	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
277	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
278	CH₃CH(CH₃)CH₃	Isobutane	isobutane
279	SiH(CH₃)₃	trimethylsilane	trimsi
280	C₂N₂⁺	Cyanogen cation	c2n2+
281	P₄	Phosphorus tetramer	p4
282	HCCCN	Cyanoacetylene	hcccn
283	C₃H₃N	acrylonitrile	ch2chcn
284	C₂H₅CN	ethyl cyanide	c2h5cn
285	C₃H₇N	Cyclopropylamine	cpram
286	C₃H₇N	Azetidine	azet
287	C₂H₈N₂	Ethylenediamine	ethdiam
288	CH₃NHNHCH₃	dimethyl hydrazine	dmh
289	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
290	N(CH₃)₃	Trimethylamine	trimeam
291	As(CH₃)₃	trimethyl arsine	tmas
292	Li₂O₂	dilithium dioxide	li2o2
293	Na₂O₂	disodium dioxide	na2o2
294	K₂O₂	dipotassium dioxide	k2o2
295	CO₃^--	carbonate	co3--
296	NO₃	Nitrogen trioxide	no3
297	SO₃^--	Sulfate dianion	so3--
298	TeO₃	Tellurium trioxide	teo3
299	C₂H₂CO	cyclopropenone	c2h2co
300	HCCCHO	2-propynal	hcccho
301	C₂H₂O₂	Ethanedial	c2h2o2
302	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
303	H₂CS₃	thiocarbonic acid	h2cs3
304	C₂H₃NO	Nitrosoethylene	c2h3no
305	CH₃COO^-	acetate anion	ch3coo-
306	CH₃ONO	Methyl nitrite	ch3ono
307	H₃BO₃	Boric acid	h3bo3
308	C₃H₄O	2-Propyn-1-ol	c107197
309	C₃H₄O	allenol	c9000071
310	C₃H₄O	Cyclopropanone	cpone
311	C₃H₄O	Methylketene	c6004440
312	CH₂CHCHO	Acrolein	c3h4o
313	NH₂CONH₂⁺	Urea cation	urea+
314	NH₂CSNH₂	Thiourea	thiourea
315	C₂H₄O₂	1,3-dioxetane	c2h4o2
316	CH₃COOH	Acetic acid	ch3cooh
317	CH₃OCHO	methyl formate	ch3ocho
318	CHOCH₂OH	hydroxy acetaldehyde	haa
319	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
320	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
321	HCOOHH₂O	Formic acid water dimer	hcoohh2o
322	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
323	CH₃CONH₂	Acetamide	acetamide
324	C₂H₅OO	ethylperoxy radical	c2h5oo
325	C₃H₆O	Propylene oxide	prox
326	CH₃COCH₃	Acetone	acetone
327	C₃H₆S	Thietane	thietane
328	C₃H₆S	Thiirane, methyl-	methiirane
329	C₂H₆O₂	1,2-Ethanediol	ethdiol
330	CH₃OOCH₃	dimethylperoxide	dmp
331	CH₃SOCH₃	Dimethyl sulfoxide	dmso
332	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
333	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
334	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
335	C₃H₇OH	1-Propanol	proh
336	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
337	C₃H₇SH	1-Propanethiol	prsh
338	CH₃CHSHCH₃	2-Propanethiol	isoprsh
339	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
340	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
341	Na₂F₂	Sodium Fluoride Dimer	na2f2
342	Na₂Cl₂	Disodium dichloride	na2cl2
343	C₂Cl₂	dichloroacetylene	c2cl2
344	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
345	ClNO₂	Nitryl chloride	clno2
346	N₂F₂	(Z)-Difluorodiazene	n2f2_z
347	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
348	CCl₂O	Phosgene	cl2co
349	BClF₂	Chlorodifluoroborane	bclf2
350	AlF₂Cl	Aluminum chloride difluoride	alclf2
351	AlFCl₂	Aluminum dichloride fluoride	alcl2f
352	AlCl₃	Aluminum trichloride	alcl3
353	AlBr₃	Aluminum Bromide	albr3
354	ClO₃	Chlorine trioxide	clo3
355	ClO₃^-	chlorate anion	clo3-
356	BrO₃^-	Bromate anion	bro3-
357	CCl₃^-	Trichloromethyl anion	ccl3-
358	CCl₃⁺	Trichloromethyl cation	ccl3+
359	SiCl₃	trichlorosilyl radical	sicl3
360	SiCl₃⁺	trichlorosilyl cation	sicl3+
361	FSSF	Difluorodisulfane	fssf
362	S₂F₂	Thio-thionyl fluoride	s2f2
363	SOCl₂	thionyl chloride	socl2
364	SeOCl₂	selenium oxychloride	seocl2
365	AsF₃	Arsenic trifluoride	asf3
366	SbF₃	Antimony Trifluoride	sbf3
367	SbCl₃	Antimony Trichloride	sbcl3
368	AsBr₃	Arsenic tribromide	asbr3
369	NI₃	Nitrogen triiodide	ni3
370	PI₃	Phosphorus triiodide	pi3
371	ClSSCl	Disulfur dichloride	s2cl2
372	IF₃	iodone trifluoride	if3
373	CHF₂Cl	difluorochloromethane	chf2cl
374	CHFCl₂	fluorodichloromethane	chfcl2
375	CHCl₃	Chloroform	chcl3
376	SiHCl₃	Trichlorosilane	sihcl3
377	CHF₂I	difluoroiodomethane	chf2i
378	CHFClI	fluorochloroiodomethane	chfcli
379	CHCl₂I	dichloroiodomethane	chcl2i
380	CHBr₃	bromoform	chbr3
381	CHI₃	Iodoform	chi3
382	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
383	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
384	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
385	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
386	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
387	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
388	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
389	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
390	CH₃COF	Acetyl fluoride	ch3cof
391	CH₂ClCHO	chloroacetaldehyde	ch2clcho
392	CH₃COCl	Acetyl Chloride	ch3cocl
393	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
394	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
395	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
396	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
397	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
398	CH₂CFCH₃	2-fluoropropene	2fpro
399	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
400	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
401	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
402	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
403	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
404	CH₃CH₂CH₂Br	n-propyl bromide	prbr
405	CH₃CHBrCH₃	i-propyl bromide	iprbr
406	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
407	C₅H₅	cyclopentadienyl radical	c5h5
408	C₅H₅^-	cylopentadienyl anion	c5h5-
409	C₅H₆	1,3-Cyclopentadiene	c542927
410	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
411	C₅H₆	3-Penten-1-yne, (E)-	c2004695
412	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
413	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
414	C₅H₆	Cyclopropylacetylene	c6746947
415	C₅H₇	1,3-pentadienyl radical	pdyl
416	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
417	C₅H₈	1,2-Pentadiene	c591957
418	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
419	C₅H₈	1,3-Pentadiene, (E)-	c2004708
420	C₅H₈	1,4-Pentadiene	c591935
421	C₅H₈	2,3-Pentadiene	c591968
422	C₅H₈	Cyclobutane, methylene-	c1120565
423	C₅H₈	Cyclopentene	c142290
424	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
425	C₅H₁₀	1-Butene, 2-methyl-	c563462
426	C₅H₁₀	2-Butene, 2-methyl-	c513359
427	C₅H₁₀	2-Pentene, (E)-	c646048
428	C₅H₁₀	2-Pentene, (Z)-	c627203
429	C₅H₁₀	Cyclopentane	c287923
430	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
431	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
432	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
433	C₅H₁₂	Butane, 2-methyl-	buta2
434	C₅H₁₂	Pentane	pentane
435	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
436	Si(CH₃)₄	tetramethylsilane	tms
437	C₃H₂N₂	Malononitrile	c3h2n2
438	C₂H₃N₃	1H-1,2,4-Triazole	c288880
439	C₃H₄N₂	1H-Pyrazole	1hpyraz
440	C₄H₅N	(E)-2-Butenenitrile	c627269
441	C₄H₅N	(Z)-2-Butenenitrile	c1190767
442	C₄H₅N	2H-pyrrole	pyrrole2
443	C₄H₅N	3H-pyrrole	pyrrole3
444	C₄H₅N	Cyclopropanecarbonitrile	c5500210
445	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
446	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
447	C₃H₆N₂	3-Aminopropionitrile	c151188
448	C₅H₈	Bicyclo[2.1.0]pentane	c185944
449	C₅H₈	Spiropentane	c157404
450	C₄H₉N	Cyclobutylamine	cbam
451	C₄H₉N	Pyrrolidine	pyrrolidine
452	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
453	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
454	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
455	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
456	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
457	C₃O₂⁺	Carbon suboxide cation	c3o2+
458	B₂O₃	diboron trioxide	b2o3
459	CaCO₃	Calcium Carbonate	caco3
460	SO₄^--	sulfate	so4--
461	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
462	H₂SO₄	Sulfuric acid	h2so4
463	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
464	CH₃NO₃	Methyl nitrate	ch3no3
465	C₄H₄O	Furan	furan
466	C₄H₄O⁺	Furan cation	furan+
467	C₄H₄S	Thiophene	furans
468	C₃H₄O₂	β–Propiolactone	beta
469	C₃H₄O₂	2-Propenoic acid	propenoic2
470	C₃H₄O₂	propanedial	propanedial
471	C₃H₄O₂	propenalol	propenalol
472	C₂H₄O₃	trioxolane124	triox
473	CH₂CHCONH₂	Acrylamide	c79061
474	CH₅N₃S	Hydrazinecarbothioamide	c79196
475	H₂NCH₂COOH	Glycine	glycine
476	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
477	C₄H₆O	cis-2-butenal	butenal2c
478	C₄H₆O	Cyclobutanone	cbutone
479	C₄H₆O	Furan, 2,3-dihydro-	furan23h
480	C₄H₆O	Furan, 2,5-dihydro-	furan25h
481	CHOCHCHCH₃	2-Butenal	butenal2
482	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
483	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
484	C₂H₆N₂O	Urea, methyl-	c598505
485	C₃H₆O₂	1,3-Dioxolane	dioxolane
486	CH₃CH₂COOH	Propanoic Acid	propanoic
487	CH₃COOCH₃	methyl acetate	aame
488	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
489	C₃H₇NO	dimethylformamide	dmf
490	C₃H₇NO	Propanamide	propanam
491	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
492	C₄H₈O	Cyclobutanol	c2919235
493	C₄H₈O	Furan, tetrahydro-	thf
494	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
495	CH₃COCH₂CH₃	2-Butanone	buta2one
496	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
497	CHOCH₂CH₂CH₃	Butanal	butanal
498	C₃H₈O₂	1,3-Propanediol	c504632
499	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
500	C₃H₈O₂	Methane, dimethoxy-	c109875

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

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

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

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

Al₂

Aluminum diatomic

al2

Si₂⁺

silcon diatomic cation

si2+

ZnCH₂

Zinc methylene

znch2

CCH₂

vinylidene

Si₂H₂

disilyne

si2h2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

CH₃CH

methylmethylene

ch3ch

CH₂SiH₂

silaethylene

ch2sih2

CH₃SiH₃

methyl silane

ch3sih3

TiN

Titanium mononitride

tin

P₂⁺

phosphorus diatomic cation

p2+

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

HCN^-

Hydrogen cyanide anion

hcn-

HCP⁺

Phosphaethyne cation

hcp+

NNH

Dinitrogen monohydride

nnh

H₂CN⁺

hydrocyanonium cation

h2cn+

H₂NN

Isodiazene

h2nn

CH₃PH₂

Methyl phosphine

ch3ph2

CH₃NH₃⁺

protonated methylamine

ch3nh3+

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

LiSe

Lithium monoselenide

lise

ZnO

zinc monoxide

zno

GaS

Gallium monosulfide

gas

CSe

Carbon monoselenide

cse

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

SeS

Selenium monosulfide

ses

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

100

HCS

Thioformyl radical

hcs

101

HCS^-

Thioformyl anion

hcs-

102

HCS⁺

Thioformyl cation

hcs+

103

H₂CSe

Selenoformaldehyde

h2cse

104

H₂Se₂

hydrogen diselenide

h2se2

105

CH₃O

Methoxy radical

ch3o

106

CH₃S

thiomethoxy

ch3s

107

CH₃SeH

Methane selenol

ch3seh

108

H₂ONH₃

Water Ammonia Dimer

h2onh3

109

LiCl^-

lithium chloride anion

licl-

110

LiCl⁺

lithium chloride cation

licl+

111

Potassium Fluoride

112

NaCl^-

sodium chloride anion

nacl-

113

NaCl⁺

sodium chloride cation

nacl+

114

KCl

Potassium Chloride

kcl

115

CuF

Copper monofluoride

cuf

116

LiBr^-

lithium bromide anion

libr-

117

LiBr⁺

lithium bromide cation

libr+

118

CuCl

Copper monochloride

cucl

119

NaBr^-

sodium bromide anion

nabr-

120

NaBr⁺

sodium bromide cation

nabr+

121

KBr

Potassium Bromide

kbr

122

LiI

Lithium Iodide

lii

123

NaI

Sodium Iodide

nai

124

Potassium Iodide

125

CaF

Calcium monofluoride

caf

126

MgCl^-

magnesium monochloride anion

mgcl-

127

MgCl⁺

magnesium monochloride cation

mgcl+

128

CaCl

calcium monochloride

cacl

129

ZnF^-

Zinc monofluoride anion

znf-

130

ZnF⁺

Zinc monofluoride cation

znf+

131

ZnCl

Zinc monochloride

zncl

132

BeCl^-

beryllium monochloride anion

becl-

133

BeCl⁺

beryllium monochloride cation

becl+

134

AlCl^-

aluminum monochloride anion

alcl-

135

AlI

Aluminum monoiodide

ali

136

GaBr

Gallium monobromide

gabr

137

SiCl^-

silicon monochloride anion

sicl-

138

SiCl⁺

silicon monochloride cation

sicl+

139

SbF

Antimony monofluoride

sbf

140

SbCl

Antimony monochloride

sbcl

141

BrO⁺

Bromine monoxide cation

bro+

142

SBr

Sulfur monobromide radical

sbr

143

SBr⁺

Sulfur monobromide cation

sbr+

144

Iodine monoxide

145

SeBr

Selenium monobromide

sebr

146

BrCl^-

bromine chloride anion

brcl-

147

BrCl⁺

bromine chloride cation

brcl+

148

Iodine monofluoride

149

ICl

Iodine monochloride

icl

150

IBr

Iodine monobromide

ibr

151

I₂

Iodine diatomic

152

I₂⁺

Iodine diatomic cation

i2+

153

HSiF

fluorosilylene

hsif

154

HSiCl

Chlorosilylene

hsicl

155

HSiBr

monobromosilylene

hsibr

156

HOI

Hypoiodous acid

hoi

157

FHF

Hydrogen difluoride

fhf

158

NH₂F

monofluoroamine

nh2f

159

H₂F₂

Hydrogen fluoride dimer

h2f2

160

CH₃Cl⁺

Methyl chloride cation

ch3cl+

161

SiH₃F

monofluorosilane

sih3f

162

GeH₃F

monofluorogermane

geh3f

163

GeH₃Cl

monochlorogermane

geh3cl

164

SiH₃Br

bromosilane

sih3br

165

CH₃I

methyl iodide

ch3i

166

SiH₃I

Silyl Iodide

sih3i

167

SiC₂

Silicon dicarbide

sic2

168

C₃H₃

Propargyl radical

propargyl

169

C₃H₃^-

Propargyl anion

c3h3-

170

C₃H₃⁺

cyclopropenyl cation

cpr+

171

C₃H₃⁺

Propargyl cation

c3h3+

172

CH₂CCH₂

allene

173

Zn(CH₃)₂

dimethyl zinc

dmz

174

SiH₂(CH₃)₂

dimethylsilane

dms

175

KCN

Potassium cyanide

kcn

176

CuCN

Copper cyanide

cucn

177

AlCN

Aluminum monocyanide

alcn

178

AlNC

Aluminum isocyanide

alnc

179

CNN

Diazocarbene

cnn

180

N₃^-

azide anion

n3-

181

HCNN

diazomethyl radical

hcnn

182

CH₂N₂

diazirine

ch2n2

183

CH₂NN

diazomethane

ch2nn

184

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

185

CH₃NC

methyl isocyanide

ch3nc

186

NHCHNH₂

aminomethanimine

cn2h4

187

C₂H₅N

Aziridine

c2h5n

188

CH₂CHNH₂

aminoethene

189

CH₂NCH₃

N-methylmethanimine

nmm

190

NH₂BHNH₂

diaminoborane

nh2bhnh2

191

CH₃NHCH₃

Dimethylamine

ch3nhch3

192

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

193

LiO₂

Lithium dioxide

lio2

194

CNO^-

fulminate

cno-

195

NCO^-

cyanate

nco-

196

SCN

thiocyanato radical

scn

197

SCN^-

thiocyanide anion

scn-

198

SCTe

Carbon sulfide Telluride

scte

199

PO₂^-

Phosphorus dioxide anion

po2-

200

TeO₂

Tellurium Dioxide

teo2

201

CS₂H⁺

Carbon disulfide, protonated

cs2h+

202

HNNO

nitrosoazane

hnno

203

HOCO⁺

Hydrocarboxyl cation

hoco+

204

HNO₂⁺

nitrous acid cation

hno2+

205

CH₂CO⁺

Ketene cation

ch2co+

206

HCCOH

ethynol

hccoh

207

CH₂O₂

Dioxirane

diox

208

CH₃CO

Acetyl radical

ch3co

209

CH₃CO^-

Acetyl anion

ch3co-

210

CH₃CO⁺

acetyl cation

ch3co+

211

CH₃OO

methylperoxy radical

ch3oo

212

CH₃OO^-

methylperoxy anion

ch3oo-

213

CH₃OO⁺

methylperoxy cation

ch3oo+

214

CH₂CHOH

ethenol

ch2choh

215

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

216

CH₃OOH

Methyl peroxide

ch3ooh

217

H₂OH₂CO

water formaldehyde dimer

h2oh2co

218

CH₃OCH₃

Dimethyl ether

meome

219

CH₃SCH₃

Dimethyl sulfide

mesme

220

CH₃OHH₂O

methanol water dimer

ch3ohh2o

221

H₂OCH₃OH

water methanol dimer

h2och3oh

222

ZnF₂

Zinc difluoride

znf2

223

ICN

Cyanogen iodide

icn

224

FBO

Boron monofluoride monoxide

fbo

225

MgCl₂

Magnesium dichloride

mgcl2

226

ZnCl₂

Zinc dichloride

zncl2

227

BeBr₂

Beryllium bromide

bebr2

228

CaF₂

Calcium difluoride

caf2

229

INO

Nitrosyl iodide

ino

230

CCl₂⁺

dichloromethylene cation

ccl2+

231

SiCl₂

Dichlorosilylene

sicl2

232

FOO⁺

Fluorine dioxide cation

foo+

233

ClOO⁺

chloroperoxy cation

cloo+

234

OClO⁺

Chlorine dioxide cation

oclo+

235

PF₂⁺

Phosphorus difluoride cation

pf2+

236

SeF₂

Selenium difluoride

sef2

237

SeCl₂

Selenium Dichloride

secl2

238

SBr₂

Sulfur dibromide

sbr2

239

SeBr₂

Selenium dibromide

sebr2

240

BrOBr

Bromine oxide

brobr

241

Br₃^-

tribromide anion

br3-

242

I₃^-

triiodide

i3-

243

HCCF⁺

fluoroacetylene cation

hccf+

244

HFCO

formyl fluoride

hfco

245

BHCl₂

Borane, dichloro-

bhcl2

246

CH₂F₂

Methane, difluoro-

ch2f2

247

CH₂FCl

fluorochloromethane

ch2fcl

248

CH₂FI

fluoroiodomethane

ch2fi

249

CH₂ClI

chloroiodomethane

ch2cli

250

CH₂BrI

bromoiodomethane

ch2bri

251

CH₂I₂

Diiodomethane

ch2i2

252

CH₂CHF

Ethene, fluoro-

ch2chf

253

CH₂CHF⁺

fluoroethene cation

ch2chf+

254

C₂H₃Cl

Ethene, chloro-

ch2chcl

255

C₂H₃Br

vinyl bromide

c2h3br

256

C₂H₃I

Vinyl iodide

c2h3i

257

CH₃OCl

methyl hypochlorite

ch3ocl

258

C₂H₅F

fluoroethane

c2h5f

259

CH₃CH₂Cl

Ethyl chloride

c2h5cl

260

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

261

C₂H₅I

Ethyl iodide

c2h5i

262

XeF₂

Xenon difluoride

xef2

263

C₂H₃CCH

1-Buten-3-yne

c2h3cch

264

H₂CCCCH₂

Butatriene

h2cccch2

265

C₄H₆

Cyclobutene

c822355

266

C₄H₆

Methylenecyclopropane

c6142730

267

CH₂CCHCH₃

1,2-Butadiene

butad12

268

CH₂CHCHCH₂

1,3-Butadiene

c106990

269

CH₃CCCH₃

2-Butyne

c503173

270

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

271

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

272

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

273

B(CH₃)₃

trimethylborane

bme3

274

Al(CH₃)₃

trimethyl aluminum

tma

275

C(CH₃)₃

Tert-butyl radical

tbutyl

276

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

277

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

278

CH₃CH(CH₃)CH₃

Isobutane

isobutane

279

SiH(CH₃)₃

trimethylsilane

trimsi

280

C₂N₂⁺

Cyanogen cation

c2n2+

281

P₄

Phosphorus tetramer

282

HCCCN

Cyanoacetylene

hcccn

283

C₃H₃N

acrylonitrile

ch2chcn

284

C₂H₅CN

ethyl cyanide

c2h5cn

285

C₃H₇N

Cyclopropylamine

cpram

286

C₃H₇N

Azetidine

azet

287

C₂H₈N₂

Ethylenediamine

ethdiam

288

CH₃NHNHCH₃

dimethyl hydrazine

dmh

289

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

290

N(CH₃)₃

Trimethylamine

trimeam

291

As(CH₃)₃

trimethyl arsine

tmas

292

Li₂O₂

dilithium dioxide

li2o2

293

Na₂O₂

disodium dioxide

na2o2

294

K₂O₂

dipotassium dioxide

k2o2

295

CO₃^--

carbonate

co3--

296

NO₃

Nitrogen trioxide

no3

297

SO₃^--

Sulfate dianion

so3--

298

TeO₃

Tellurium trioxide

teo3

299

C₂H₂CO

cyclopropenone

c2h2co

300

HCCCHO

2-propynal

hcccho

301

C₂H₂O₂

Ethanedial

c2h2o2

302

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

303

H₂CS₃

thiocarbonic acid

h2cs3

304

C₂H₃NO

Nitrosoethylene

c2h3no

305

CH₃COO^-

acetate anion

ch3coo-

306

CH₃ONO

Methyl nitrite

ch3ono

307

H₃BO₃

Boric acid

h3bo3

308

C₃H₄O

2-Propyn-1-ol

c107197

309

C₃H₄O

allenol

c9000071

310

C₃H₄O

Cyclopropanone

cpone

311

C₃H₄O

Methylketene

c6004440

312

CH₂CHCHO

Acrolein

c3h4o

313

NH₂CONH₂⁺

Urea cation

urea+

314

NH₂CSNH₂

Thiourea

thiourea

315

C₂H₄O₂

1,3-dioxetane

c2h4o2

316

CH₃COOH

Acetic acid

ch3cooh

317

CH₃OCHO

methyl formate

ch3ocho

318

CHOCH₂OH

hydroxy acetaldehyde

haa

319

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

320

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

321

HCOOHH₂O

Formic acid water dimer

hcoohh2o

322

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

323

CH₃CONH₂

Acetamide

acetamide

324

C₂H₅OO

ethylperoxy radical

c2h5oo

325

C₃H₆O

Propylene oxide

prox

326

CH₃COCH₃

Acetone

acetone

327

C₃H₆S

Thietane

thietane

328

C₃H₆S

Thiirane, methyl-

methiirane

329

C₂H₆O₂

1,2-Ethanediol

ethdiol

330

CH₃OOCH₃

dimethylperoxide

dmp

331

CH₃SOCH₃

Dimethyl sulfoxide

dmso

332

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

333

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

334

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

335

C₃H₇OH

1-Propanol

proh

336

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

337

C₃H₇SH

1-Propanethiol

prsh

338

CH₃CHSHCH₃

2-Propanethiol

isoprsh

339

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

340

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

341

Na₂F₂

Sodium Fluoride Dimer

na2f2

342

Na₂Cl₂

Disodium dichloride

na2cl2

343

C₂Cl₂

dichloroacetylene

c2cl2

344

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

345

ClNO₂

Nitryl chloride

clno2

346

N₂F₂

(Z)-Difluorodiazene

n2f2_z

347

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

348

CCl₂O

Phosgene

cl2co

349

BClF₂

Chlorodifluoroborane

bclf2

350

AlF₂Cl

Aluminum chloride difluoride

alclf2

351

AlFCl₂

Aluminum dichloride fluoride

alcl2f

352

AlCl₃

Aluminum trichloride

alcl3

353

AlBr₃

Aluminum Bromide

albr3

354

ClO₃

Chlorine trioxide

clo3

355

ClO₃^-

chlorate anion

clo3-

356

BrO₃^-

Bromate anion

bro3-

357

CCl₃^-

Trichloromethyl anion

ccl3-

358

CCl₃⁺

Trichloromethyl cation

ccl3+

359

SiCl₃

trichlorosilyl radical

sicl3

360

SiCl₃⁺

trichlorosilyl cation

sicl3+

361

FSSF

Difluorodisulfane

fssf

362

S₂F₂

Thio-thionyl fluoride

s2f2

363

SOCl₂

thionyl chloride

socl2

364

SeOCl₂

selenium oxychloride

seocl2

365

AsF₃

Arsenic trifluoride

asf3

366

SbF₃

Antimony Trifluoride

sbf3

367

SbCl₃

Antimony Trichloride

sbcl3

368

AsBr₃

Arsenic tribromide

asbr3

369

NI₃

Nitrogen triiodide

ni3

370

PI₃

Phosphorus triiodide

pi3

371

ClSSCl

Disulfur dichloride

s2cl2

372

IF₃

iodone trifluoride

if3

373

CHF₂Cl

difluorochloromethane

chf2cl

374

CHFCl₂

fluorodichloromethane

chfcl2

375

CHCl₃

Chloroform

chcl3

376

SiHCl₃

Trichlorosilane

sihcl3

377

CHF₂I

difluoroiodomethane

chf2i

378

CHFClI

fluorochloroiodomethane

chfcli

379

CHCl₂I

dichloroiodomethane

chcl2i

380

CHBr₃

bromoform

chbr3

381

CHI₃

Iodoform

chi3

382

C₂H₂F₂

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

c2h2f2e

383

C₂H₂F₂

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

c2h2f2z

384

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

385

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

386

CHClCHCl

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

chclchcle

387

CHClCHCl

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

chclchclz

388

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

389

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

390

CH₃COF

Acetyl fluoride

ch3cof

391

CH₂ClCHO

chloroacetaldehyde

ch2clcho

392

CH₃COCl

Acetyl Chloride

ch3cocl

393

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

394

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

395

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

396

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

397

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

398

CH₂CFCH₃

2-fluoropropene

2fpro

399

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

400

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

401

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

402

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

403

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

404

CH₃CH₂CH₂Br

n-propyl bromide

prbr

405

CH₃CHBrCH₃

i-propyl bromide

iprbr

406

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

407

C₅H₅

cyclopentadienyl radical

c5h5

408

C₅H₅^-

cylopentadienyl anion

c5h5-

409

C₅H₆

1,3-Cyclopentadiene

c542927

410

C₅H₆

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

c78808

411

C₅H₆

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

c2004695

412

C₅H₆

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

c1574409

413

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

414

C₅H₆

Cyclopropylacetylene

c6746947

415

C₅H₇

1,3-pentadienyl radical

pdyl

416

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

417

C₅H₈

1,2-Pentadiene

c591957

418

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

419

C₅H₈

1,3-Pentadiene, (E)-

c2004708

420

C₅H₈

1,4-Pentadiene

c591935

421

C₅H₈

2,3-Pentadiene

c591968

422

C₅H₈

Cyclobutane, methylene-

c1120565

423

C₅H₈

Cyclopentene

c142290

424

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

425

C₅H₁₀

1-Butene, 2-methyl-

c563462

426

C₅H₁₀

2-Butene, 2-methyl-

c513359

427

C₅H₁₀

2-Pentene, (E)-

c646048

428

C₅H₁₀

2-Pentene, (Z)-

c627203

429

C₅H₁₀

Cyclopentane

c287923

430

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

431

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

432

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

433

C₅H₁₂

Butane, 2-methyl-

buta2

434

C₅H₁₂

Pentane

pentane

435

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

436

Si(CH₃)₄

tetramethylsilane

tms

437

C₃H₂N₂

Malononitrile

c3h2n2

438

C₂H₃N₃

1H-1,2,4-Triazole

c288880

439

C₃H₄N₂

1H-Pyrazole

1hpyraz

440

C₄H₅N

(E)-2-Butenenitrile

c627269

441

C₄H₅N

(Z)-2-Butenenitrile

c1190767

442

C₄H₅N

2H-pyrrole

pyrrole2

443

C₄H₅N

3H-pyrrole

pyrrole3

444

C₄H₅N

Cyclopropanecarbonitrile

c5500210

445

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

446

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

447

C₃H₆N₂

3-Aminopropionitrile

c151188

448

C₅H₈

Bicyclo[2.1.0]pentane

c185944

449

C₅H₈

Spiropentane

c157404

450

C₄H₉N

Cyclobutylamine

cbam

451

C₄H₉N

Pyrrolidine

pyrrolidine

452

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

453

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

454

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

455

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

456

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

457

C₃O₂⁺

Carbon suboxide cation

c3o2+

458

B₂O₃

diboron trioxide

b2o3

459

CaCO₃

Calcium Carbonate

caco3

460

SO₄^--

sulfate

so4--

461

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

462

H₂SO₄

Sulfuric acid

h2so4

463

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

464

CH₃NO₃

Methyl nitrate

ch3no3

465

C₄H₄O

Furan

furan

466

C₄H₄O⁺

Furan cation

furan+

467

C₄H₄S

Thiophene

furans

468

C₃H₄O₂

β–Propiolactone

beta

469

C₃H₄O₂

2-Propenoic acid

propenoic2

470

C₃H₄O₂

propanedial

471

C₃H₄O₂

propenalol

472

C₂H₄O₃

trioxolane124

triox

473

CH₂CHCONH₂

Acrylamide

c79061

474

CH₅N₃S

Hydrazinecarbothioamide

c79196

475

H₂NCH₂COOH

Glycine

glycine

476

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

477

C₄H₆O

cis-2-butenal

butenal2c

478

C₄H₆O

Cyclobutanone

cbutone

479

C₄H₆O

Furan, 2,3-dihydro-

furan23h

480

C₄H₆O

Furan, 2,5-dihydro-

furan25h

481

CHOCHCHCH₃

2-Butenal

butenal2

482

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

483

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

484

C₂H₆N₂O

Urea, methyl-

c598505

485

C₃H₆O₂

1,3-Dioxolane

dioxolane

486

CH₃CH₂COOH

Propanoic Acid

propanoic

487

CH₃COOCH₃

methyl acetate

aame

488

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

489

C₃H₇NO

dimethylformamide

dmf

490

C₃H₇NO

Propanamide

propanam

491

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

492

C₄H₈O

Cyclobutanol

c2919235

493

C₄H₈O

Furan, tetrahydro-

thf

494

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

495

CH₃COCH₂CH₃

2-Butanone

buta2one

496

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

497

CHOCH₂CH₂CH₃

Butanal

butanal

498

C₃H₈O₂

1,3-Propanediol

c504632

499

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

500

C₃H₈O₂

Methane, dimethoxy-

c109875

501

C₃H₈O₂

Propylene glycol

c57556

502

C₃H₈S₂

1,3-Propanedithiol

c109808

503

C₄H₁₀O

1-Butanol

butanol1

504

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

505

C₄H₁₀O

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

butanol2

506

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

507

C₄H₁₀O

Ethoxy ethane

etoet

508

C₄H₁₀O

Propane, 2-methoxy-

c598538

509

C₄H₁₀O⁺

1-Butanol cation

butanol1+

510

C₂H₅SC₂H₅

Diethyl sulfide

etset

511

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

512

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

513

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

514

TiCl₄

Titanium tetrachloride

ticl4

515

ClO₄^-

perchlorate anion

clo4-

516

ClFO₃

Perchloryl fluoride

clfo3

517

SO₂Cl₂

Sulfuryl chloride

so2cl2

518

F₃NO

Nitrogen trifluoride oxide

f3no

519

F₃PO

Phosphoryl fluoride

pf3o

520

Cl₃PO

Phosphoryl chloride

pcl3o

521

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

522

CF₂Cl₂

difluorodichloromethane

cf2cl2

523

CFCl₃

Trichloromonofluoromethane

cfcl3

524

CCl₄⁺

Carbon tetrachloride cation

ccl4+

525

SiCl₄

Silane, tetrachloro-

sicl4

526

CF₃I

trifluoroiodomethane

cf3i

527

CCl₃I

trichloroiodomethane

ccl3i

528

CFClBrI

fluorochlorobromoiodomethane

cfclbri

529

CF₂I₂

difluorodiiodomethane

cf2i2

530

CCl₂I₂

dichlorodiiodomethane

ccl2i2

531

SiBr₄

Silicon tetrabromide

sibr4

532

CBr₃I

tribromoiododmethane

cbr3i

533

GeBr₄

Germanium tetrabromide

gebr4

534

CI₄

tetraiodomethane

ci4

535

SiI₄

silicon tetraiodide

sii4

536

SCl₄

Sulfur tetrachloride

scl4

537

C₂HF₃

Trifluoroethylene

c2hf3

538

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

539

CHClCCl₂

Trichloroethylene

chclccl2

540

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

541

HSO₃F

Fluorosulfonic acid

hso3f

542

CHClCCHCl

1,3-dichloroallene

chclcchcl

543

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

544

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

545

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

546

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

547

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

548

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

549

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

550

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

551

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

552

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

553

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

554

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

555

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

556

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

557

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

558

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

559

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

560

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

561

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

562

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

563

CH₃CClCHCH₃

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

bute2cl2e

564

CH₃CClCHCH₃

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

bute2cl2z

565

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

566

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

567

C₄H₉F

1-fluorobutane

butaf1

568

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

569

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

570

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

571

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

572

XeF₄

Xenon tetrafluoride

xef4

573

C₆H₄

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

c6h4e

574

C₆H₄

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

c6h4z

575

C₆H₄

Benzyne

benzyne

576

C₆H₅

phenyl

577

C₆H₆

2,4-Hexadiyne

hexadiyne

578

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

579

C₆H₆

Benzene

benzene

580

C₆H₆

Trimethylenecycopropane

tmcp

581

C₆H₆⁺

Benzene cation

c6h6+

582

C₆H₈

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

c821078

583

C₆H₈

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

hexatri135

584

C₆H₈

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

hetr234c

585

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

586

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

587

C₆H₈

3-Methylenecyclopentene

c930267

588

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

589

C₆H₈

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

c30830207

590

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

591

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

592

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

593

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

594

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

595

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

596

C₆H₁₀

1-Hexyne

hexyne1

597

C₆H₁₀

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

hexdi24ee

598

C₆H₁₀

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

hexdi24ez

599

C₆H₁₀

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

hexdi24zz

600

C₆H₁₀

2-Hexyne

c764352

601

C₆H₁₀

cyclohexene

602

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

603

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

604

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

605

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

606

C₆H₁₂

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

dmcb12t

607

C₆H₁₂

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

dmcb13t

608

C₆H₁₂

(E)-2-Hexene

e2hexene

609

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

610

C₆H₁₂

(E)-hex-3-ene

e3hexene

611

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

612

C₆H₁₂

(Z)-hex-2-ene

z2hexene

613

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

614

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

615

C₆H₁₂

3-methylenepentane

c760214

616

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

617

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

618

C₆H₁₂

Cyclohexane

cyclohexane

619

C₆H₁₂

Cyclopentane, methyl-

c96377

620

C₆H₁₂

Ethylcyclobutane

c4806615

621

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

622

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

623

C₆H₁₄

Hexane

hexane

624

C₆H₁₄

Pentane, 2-methyl-

penta2

625

C₆H₁₄

Pentane, 3-methyl-

penta3

626

C₂H₂N₄

sym-tetrazine

ttz

627

C₃H₃N₃

1,3,5-Triazine

triazine135

628

CH₃N₅

5-Aminotetrazole

c4418615

629

C₄H₄N₂

1,3-Diazine

diazine13

630

C₄H₄N₂

Pyrazine

pyrazine

631

C₄H₄N₂

Pyridazine

pyridazine

632

C₄H₄N₂

Succinonitrile

c110612

633

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

634

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

635

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

636

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

637

C₅H₅N

E-2,4-pentadienenitrile

bdcn

638

C₅H₅N

Pyridine

pyridine

639

B₃N₃H₆

borazine

640

C₆H₆

Fulvene

fulvene

641

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

642

C₅H₇N

(E)-2-Pentenenitrile

c26294984

643

C₅H₇N

(E)-3-Pentenenitrile

c16529661

644

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

645

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

646

C₅H₇N

Cyclobutanecarbonitrile

c4426113

647

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

648

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

649

C₅H₉N

Pentanenitrile

c110598

650

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

651

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

652

C₅H₁₁N

Cyclopentanamine

cypentam

653

C₅H₁₁N

Piperidine

piper

654

C₄H₁₂N₂

1,2-Butanediamine

c4426486

655

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

656

Li₂CO₃

Lithium Carbonate

li2co3

657

C₂O₄^--

oxalate anion

c2o4

658

N₂O₄

Dinitrogen tetroxide

n2o4

659

C₂H₃NO₃

Oxamic acid

oxamic

660

C₄H₄O₂

2(5H)-Furanone

furanone

661

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

662

C₂H₄N₂O₂

Oxalamide

oxalamide

663

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

664

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

665

C₂H₄O₄

Formic acid dimer

fadimer

666

C₄H₅NO

3-Methylisoxazole

isox3m

667

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

668

C₄H₅NS

4-Methylthiazole

c693958

669

C₅H₆S

Thiophene, 2-methyl-

c554143

670

C₅H₆S

Thiophene, 3-methyl-

c616444

671

C₄H₆O₂

γ–Butyrolactone

c96480

672

C₄H₆O₂

2,3-Butanedione

c431038

673

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

674

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

675

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

676

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

677

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

678

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

679

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

680

C₄H₆OS

Vinyl sulfoxide

c1115157

681

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

682

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

683

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

684

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

685

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

686

C₄H₇NO

2-Pyrrolidinone

c616455

687

C₄H₇NO

Methacrylamide

c79390

688

C₄H₇NO

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

c1120645

689

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

690

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

691

CH₃CH(NH₂)COOH

Alanine

alanine

692

CH₃NHCH₂COOH

Sarcosine

sarcosine

693

NH₂CH₂CH₂COOH

β–alanine

betaalanine

694

NH₂COOC₂H₅

Urethane

urethane

695

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

696

C₅H₈O

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

c1487156

697

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

698

NH₂CONHC₂H₅

Urea, ethyl-

c625525

699

C₄H₈O₂

1,3-Dioxane

dioxan13

700

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

701

C₄H₈O₂

1,4-Dioxane

dioxan14

702

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

703

C₄H₈OS

s-Ethyl thioacetate

c625605

704

C₃H₈O₃

1,2,3-Propanetriol

glycerin

705

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

706

C₄H₉NO

Butanamide

c541355

707

C₄H₉NO

Propanamide, 2-methyl-

c563837

708

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

709

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

710

C₅H₁₀O

2-Pentanone

mpk

711

C₅H₁₀O

Cyclopentanol

c96413

712

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

713

C₅H₁₀O

Pentanal

pal

714

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

715

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

716

C₅H₁₀S

Cyclopentanethiol

c1679078

717

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

718

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

719

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

720

C₄H₁₀O₂

1,3-Butanediol

budiol13

721

C₄H₁₀O₂

1,4-Butanediol

budiol14

722

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

723

C₄H₁₀OS

Diethyl sulfoxide

c70291

724

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

725

C₄H₁₁NO

Diethylhydroxylamine

c3710847

726

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

727

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

728

C₅H₁₂O

1-Pentanol

pentanol1

729

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

730

C₅H₁₂O

2-Pentanol

peol2

731

C₅H₁₂O

3-Pentanol

pentan3ol

732

C₅H₁₂O

Butane, 1-methoxy-

meobu

733

C₅H₁₂O

Propane, 1-ethoxy-

proet

734

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

735

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

736

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

737

C₅H₁₂S

1-Pentanethiol

c110667

738

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

739

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

740

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

741

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

742

C₅H₁₂S

Ethyl propyl sulfide

c4110503

743

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

744

C₅H₁₂S

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

c6163640

745

CF₃CN

Acetonitrile, trifluoro-

cf3cn

746

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

747

B₂Cl₄

Diboron tetrachloride

b2cl4

748

C₂F₄

Tetrafluoroethylene

c2f4

749

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

750

C₂FCl₃

fluorotrichloroethene

c2fcl3

751

C₂Cl₄

Tetrachloroethylene

c2cl4

752

PF₅

Phosphorus pentafluoride

pf5

753

PCl₅

Phosphorus pentachloride

pcl5

754

SbCl₅

Antimony pentachloride

sbcl5

755

BrF₅

bromine pentafluoride

brf5

756

ClF₅

chlorinepentafluoride

clf5

757

IF₅

pentafluoroiodine

if5

758

CCl₃CHO

trichloroacetaldehyde

ccl3cho

759

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

760

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

761

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

762

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

763

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

764

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

765

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

766

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

767

C₄H₈Cl₂

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

c2211678

768

C₄H₈Cl₂

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

c4028562

769

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

770

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

771

C₆H₅CH₂

benzyl radical

benzyl

772

C₆H₅CH₃

toluene

773

C₇H₈

cycloheptatriene

cht

774

C₇H₈

Norbornadiene

norbor

775

C₇H₈

Quadricyclane

qucy

776

C₇H₁₂

Norbornane

nor

777

C₇H₁₄

cycloheptane

c7h14

778

C₇H₁₆

2-methylhexane

2mhex

779

C₇H₁₆

3-methylhexane

hex3m

780

C₇H₁₆

heptane

781

CH(CN)₃

tricyanomethane

mecn3

782

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

783

C₆H₇N

2-Methylpyridine

784

C₆H₅NH₂

aniline

785

C₆H₁₃N

2-Methylpiperidine

pip2m

786

C₆H₁₃N

cyclohexanamine

cham

787

C₆H₁₅N

triethylamine

tea

788

N₂O₅

Dinitrogen pentoxide

n2o5

789

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

790

C₅H₄O₂

furfural

791

C₆H₅O

phenoxy radical

phenoxy

792

C₅H₅NO

2(1H)-Pyridinone

c72762006

793

C₅H₅NO

2(3H)-Pyridinone

c9000048

794

C₅H₅NO

2(5H)-Pyridinone

c9000037

795

C₅H₅NO

2-Pyridinol

c109104

796

C₅H₅NO

3(2H)-Pyridinone

c9000004

797

C₅H₅NO

3(4H)-Pyridinone

c9000026

798

C₅H₅NO

3(6H)-Pyridinone

c9000015

799

C₅H₅NO

3-Pyridinol

c109002

800

C₅H₅NO

4(1H)-Pryidinone

c9000060

801

C₅H₅NO

4(3H)-Pryidinone

c9000059

802

C₅H₅NO

4-Pyridinol

c626642

803

C₆H₅OH

phenol

804

C₆H₆O

2,4-Cyclohexadienone

c24599573

805

C₆H₆O

2,5-Cyclohexadienone

c5664335

806

C₆H₅SH

Benzenethiol

phsh

807

C₅H₈O₂

Acetylacetone

acac

808

C₄H₈O₂S

Sulfolane

sulfolane

809

CH(C₂H₃)₃

trivinyl methane

tvm

810

C₆H₁₀O

cyclohexanone

chexo

811

C₆H₁₂O

hexanal

c6h12o

812

C₃H₇OC₃H₇

di-n-propyl ether

propr

813

CF₃COCl

trifluoroacetyl chloride

cf3cocl

814

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

815

CF₃CHCl₂

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

cf3chcl2

816

CHCl₂CClF₂

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

chcl2cclf2

817

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

818

C₆H₅F

Fluorobenzene

bzf

819

C₆H₅Cl

chlorobenzene

bzcl

820

C₆H₅Br

bromobenzene

bzbr

821

C₆H₅CCH

phenylacetylene

phac

822

C₈H₆

benzocyclobutadiene

bcbd

823

C₈H₆

Pentalene

pentalene

824

C₆H₅CHCH₂

Styrene

styrene

825

C₈H₈

cubane

826

C₈H₈

cyclooctatetraene

cot

827

C₆H₅CH₂CH₃

Ethylbenzene

etbz

828

CH₃C₆H₄CH₃

meta-xylene

mxylene

829

CH₃C₆H₄CH₃

paraxylene

pxylene

830

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

831

C₈H₁₆

cyclooctane

cyclooct

832

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

833

C₈H₁₈

Octane

c8h18

834

C₆H₅CN

phenyl cyanide

phcn

835

C₆H₁₂N₂

Triethylenediamine

ted

836

C₄O₄^--

squarate dianion

c4o4--

837

S₈

Octasulfur

838

C₆H₄O₂

parabenzoquinone

pbq

839

C₄H₄N₂O₂

Uracil

uracil

840

C₆H₅CHO

benzaldehyde

benzal

841

C₆H₅OCH₃

Anisole

anisole

842

C₅H₉NO₂

Proline

proline

843

C₆H₁₂O₂

Methyl pivalate

c598981

844

C₆H₁₂O₂

Hexanoic acid

hexa

845

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

846

CF₂ClCF₂Cl

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

cf2clcf2cl

847

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

848

CF₂ClCFCl₂

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

cf2clcfcl2

849

CF₃CCl₃

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

cf3ccl3

850

C₂F₆

hexafluoroethane

c2f6

851

C₂Cl₆

hexachloroethane

c2cl6

852

IF₇

Iodine heptafluoride

if7

853

C₆H₄F₂

metadifluorobenzene

mdfb

854

C₆H₄F₂

orthodifluorobenzene

odfb

855

C₆H₄F₂

1,4-difluorobenzene

pdfb

856

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

857

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

858

C₉H₈

Indene

indene

859

C₉H₁₂

n-propyl benzene

prbz

860

C₉H₂₀

Nonane

nonane

861

C₅H₄N₄

purine

862

C₈H₇N

Indole

indole

863

C₃H₃N₃O₃

cyanuric acid

cyanuric

864

C₆H₅NO₂

Nitrobenzene

c6h5no2

865

C₆H₅COOH

benzoic acid

benzo

866

CH₃COC₆H₅

acetophenone

acph

867

C₆H₃F₃

Benzene trifluoride 123

bzf3a

868

C₈H₁₈O

1-Octanol

octanol

869

C₁₀H₁₆

adamantane

870

C₁₀H₂₂

Decane

decane

871

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

872

C₃F₈

perfluoropropane

c3f8

873

Fe(CO)₅

Iron pentacarbonyl

ipc

874

Fe(C₅H₅)₂

ferrocene

fecp2

875

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

876

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

877

C₁₂H₈

Acenaphthylene

acenaph

878

C₁₂H₈

biphenylene

biph

879

C₁₂H₁₀

biphenyl

880

C₁₂H₁₀

Heptalene

heptalene

881

C₆H₁₂O₆

Inositol

inositol

882

C₆F₆

hexafluorobenzene

c6f6

883

S₂F₁₀

disulphur decafluoride

s2f10

884

C₁₃H₁₀

Fluorene

fluorene

885

C₁₄H₁₀

Anthracene

anth

886

C₁₄H₁₀

Phenanthrene

phenanthrene

887

C₁₂H₁₀N₂

azobenzene

888

C₁₆H₁₀

Pyrene

pyrene

889

C₁₈H₁₂

Tetracene

tetracene

890

C₁₉H₁₆

Triphenylmethane

tpm

891

C₂₄H₁₂

Coronene

coronene

892

C₆₀

Buckminsterfullerene

c60

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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