CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T)=FULL /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	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He^-	Helium atom anion	²S	K_h
10	He⁺	Helium atom cation	²S	K_h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
13	Li	Lithium atom	²S	K_h
14	Li^-	Lithium atom anion	¹S	K_h
15	Li⁺	Lithium atom cation	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	Na^-	Sodium atom anion	¹S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	LiH	Lithium Hydride	¹Σ	C_∞v
20	LiH^-	lithium hydride anion	²Σ	C_∞v
21	LiH⁺	lithium hydride cation	²Σ	C_∞v
22	NaH	sodium hydride	¹Σ	C_∞v
23	NaH⁺	sodium hydride cation	²Σ	C_∞v
24	Be	Beryllium atom	¹S	K_h
25	Be^-	Beryllium atom anion	²P	K_h
26	Be⁺	Beryllium atom cation	²S	K_h
27	Mg	Magnesium atom	¹S	K_h
28	Mg^-	Magnesium atom anion	²P	K_h
29	Mg⁺	Magnesium atom cation	²S	K_h
30	BeH	beryllium monohydride	²Σ	C_∞v
31	MgH	magnesium monohydride	²Σ	C_∞v
32	CaH	Calcium monohydride	²Σ	C_∞v
33	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
34	TiH	Titanium monohydride	⁴Φ	C_∞v
35	ZnH⁺	Zinc, protonated
36	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
37	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
38	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
39	BeH₂⁺	Beryllium dihydride cation
40	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
41	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
42	CaH₂	Calcium Hydride	¹A₁	C_2v
43	B	Boron atom	²P	K_h
44	B	Boron atom	⁴P	K_h
45	B^-	Boron atom anion	³P	K_h
46	B⁺	Boron atom cation	¹S	K_h
47	Al	Aluminum atom	²P	K_h
48	Al^-	Aluminum atom anion	³P	K_h
49	Al⁺	Aluminum atom cation	¹S	K_h
50	Sc	Scandium atom	²D	K_h
51	Sc⁺	Scandium cation	³D	K_h
52	Ga	Gallium atom	²P
53	Ga^-	Gallium atom anion	³P	O_h
54	Ga⁺	Gallium atom cation	¹S
55	BH	Boron monohydride	¹Σ	C_∞v
56	BH	Boron monohydride	³Π	C_∞v
57	BH^-	boron monohydride anion	⁴Σ	C_∞v
58	ScH	Scandium monohydride	¹Σ	C_∞v
59	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
60	GaH	Gallium monohydride	¹Σ	C_∞v
61	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
62	BH₂^-	boron dihydride anion	³B₁	C_2v
63	BH₂^-	boron dihydride anion	¹A₁	C_2v
64	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
65	BH₃	boron trihydride	¹A₁^'	D_3h
66	BH₃⁺	boron trihydride cation	²B₂	C_2v
67	BH₃⁺	boron trihydride cation		C_2v
68	AlH₃	aluminum trihydride	¹A₁^'	D_3h
69	AlH₃^-	aluminum trihydride anion		C_3v
70	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
71	ScH₃	Scandium trihydride	¹A₁^'	D_3h
72	ScH₃	Scandium trihydride	¹A₁	C_3v
73	GaH₃	Gallium trihydride	¹A₁^'	D_3h
74	BH₄	borohydride	²B₂	C_2v
75	BH₄^-	borohydride anion	¹A₁	T_d
76	C	Carbon atom	³P₀	K_h
77	C	Carbon atom	³P₁	K_h
78	C^-	Carbon atom anion	⁴S	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ge	Germanium atom	³P	K_h
86	Ge^-	Germanium anion	⁴S	K_h
87	Ge⁺	Germanium cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	SiH	Silylidyne	²Π	C_∞v
90	SiH^-	silicon monohydride anion	³Σ	C_∞v
91	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
92	GeH	germylidene	²Π	C_∞v
93	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
94	CH₂	Methylene	³B₁	C_2v
95	CH₂	Methylene	³Σ_G	D_∞h
96	CH₂	Methylene	¹A₁	C_2v
97	CH₂^-	methylene anion	²B₁	C_2v
98	CH₂⁺	methylene cation	²A₁	C_2v
99	CH₂⁺	methylene cation	²Π	D_∞h
100	SiH₂	silicon dihydride	¹A₁	C_2v
101	SiH₂	silicon dihydride	³B₁	C_2v
102	GeH₂	germylene	¹A₁	C_2v
103	GeH₂^-	germylene anion	²B₁	C_2v
104	CH₃	Methyl radical	²A₁	D_3h
105	CH₃^-	methyl anion	¹A₁	C_3v
106	CH₃⁺	methyl cation	¹A₁^'	D_3h
107	SiH₃	Silyl radical	²A₁	C_3v
108	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
109	GeH₃	Germyl radical	²A₁	C_3v
110	GeH₃⁺	germyl cation	¹A₁^'	D_3h
111	CD₄	methane-d4	¹A₁	T_d
112	CH₂D₂	methane-d2	¹A₁	C_2v
113	CH₃D	methane-d	¹A₁	C_3v
114	CH₄	Methane	¹A₁	T_d
115	CH₄^-	Methane anion	²A₁	T_d
116	CH₄^-	Methane anion	²A₁	C_3v
117	CH₄⁺	Methane cation	²B₁	C_2v
118	CH₄⁺	Methane cation	²T₂	T_d
119	CH₄⁺	Methane cation	²B₂	D_2d
120	CHD₃	methane-d3	¹A₁	C_3v
121	SiH₂D₂	silane-d2
122	SiH₄	Silane	¹A₁	T_d
123	GeH₄	Germane	¹A₁	T_d
124	SiH₅⁺	Silane, protonated
125	N	Nitrogen atom	⁴S	K_h
126	N^-	Nitrogen atom anion	³S	K_h
127	N⁺	Nitrogen atom cation	³P	K_h
128	P	Phosphorus atom	⁴S	K_h
129	P^-	Phosphorus atom anion	³P	K_h
130	P⁺	Phosphorus atom cation	³P	K_h
131	V	Vanadium atom	⁴F	K_h
132	V⁺	Vanadium atom cation	⁵D	K_h
133	As	Arsenic atomic	⁴S	K_h
134	As^-	Arsenic anion	³P	K_h
135	As⁺	Arsenic cation	³P	K_h
136	PH	phosphorus monohydride	³Σ^-	C_∞v
137	AsH	Arsenic monohydride	³Σ	C_∞v
138	AsH	Arsenic monohydride	¹Σ	C_∞v
139	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
140	NH₂	Amino radical	²B₁	C_2v
141	NH₂⁺	Amino cation	³B₁	C_2v
142	NH₂⁺	Amino cation	¹A₁	C_2v
143	AsH₂	Arsenic dihydride	²A₁	C_2v
144	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
145	NH₃	Ammonia	¹A₁	C_3v
146	NH₃^-	Ammonia anion	²A₁	C_3v
147	NH₃⁺	ammonia cation	²A₂^"	D_3h
148	PH₃	Phosphine	¹A₁	C_3v
149	PH₃⁺	Phosphine cation	²A₁	C_3v
150	AsH₃	Arsine	¹A₁	C_3v
151	AsH₃⁺	Arsine cation	²A₁	C_3v
152	AsH₄⁺	Arsonium
153	NH₄	Ammonium radical
154	NH₄⁺	ammonium cation	¹A₁	T_d
155	PH₄	Phosphoranyl radical
156	PH₄⁺	phosphonium cation
157	O	Oxygen atom	³S	K_h
158	O^-	Oxygen atom anion	²P	K_h
159	O⁺	Oxygen atom cation	⁴S	K_h
160	S	Sulfur atom	³P	K_h
161	S	Sulfur atom
162	S^-	Sulfur atom anion	²P	K_h
163	S⁺	Sulfur atom cation	⁴S	K_h
164	Se	Selenium atom	³P	K_h
165	Se^-	Selenium atom anion	²P	K_h
166	Se⁺	Selenium atom cation	⁴S	K_h
167	OH	Hydroxyl radical	²Π	C_∞v
168	OH^-	hydroxide anion	¹Σ	C_∞v
169	OH⁺	hydoxyl cation	³Σ	C_∞v
170	HS	Mercapto radical	²Π	C_∞v
171	HS^-	mercapto anion	¹Σ	C_∞v
172	HS⁺	sulfur monohydride cation	³Σ	C_∞v
173	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
174	HSe	Selenium monohydride	²Π	C_∞v
175	HSe^-	selenium monohydride anion	¹Σ	C_∞v
176	HSe⁺	selenium monohydride cation	³Σ	C_∞v
177	H₂O	Water	¹A₁	C_2v
178	H₂O^-	water anion	²A₁	C_2v
179	H₂O^-	water anion	²A^'	C_s
180	H₂O⁺	water cation	²B₁	C_2v
181	HDO	Water-d1	¹A₁	C_2v
182	H₂S	Hydrogen sulfide	¹A₁	C_2v
183	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
184	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
185	H₂Se	Hydrogen selenide	¹A₁	C_2v
186	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
187	H₃O⁺	hydronium cation	¹A₁	C_3v
188	H₃S⁺	Sulfonium cation	¹A₁	C_3v
189	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
190	F	Fluorine atom	²P	K_h
191	F^-	Fluorine atom anion	¹S	K_h
192	F⁺	Fluorine atom cation	³S	K_h
193	F⁺	Fluorine atom cation	¹D	K_h
194	Cl	Chlorine atom	²P	K_h
195	Cl^-	Chlorine atom anion	¹S	K_h
196	Cl⁺	Chlorine atom cation	³P	K_h
197	Cl⁺	Chlorine atom cation	¹D	K_h
198	Br	Bromine atom	²P	K_h
199	Br^-	Bromine atom anion	¹S	K_h
200	Br⁺	Bromine atom cation	³P	K_h
201	DF	Hydrofluoric acid-d	¹Σ	C_∞v
202	HF	Hydrogen fluoride	¹Σ	C_∞v
203	HF^-	hydrogen fluoride anion	²Σ	C_∞v
204	HF⁺	hydrogen fluoride cation	²Π	C_∞v
205	HCl	Hydrogen chloride	¹Σ	C_∞v
206	HCl^-	hydrogen chloride anion	²Σ	C_∞v
207	HCl⁺	hydrogen chloride cation	²Π	C_∞v
208	HBr	hydrogen bromide	¹Σ	C_∞v
209	HBr^-	hydrogen bromide anion	²Σ	C_∞v
210	HBr⁺	hydrogen bromide cation	²Π	C_∞v
211	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
212	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
213	Ne	Neon atom	¹S	K_h
214	Ne	Neon atom
215	Ne^-	Neon atom anion	²S	K_h
216	Ne⁺	Neon atom cation	²P	K_h
217	Ar	Argon atom	¹S	K_h
218	Ar^-	Argon atom anion	²S	K_h
219	Ar⁺	Argon atom cation	²P	K_h
220	Kr	Krypton atom	¹S	K_h
221	Kr⁺	Krypton cation	²P	K_h
222	HeLi⁺	Helium Lithium cation
223	NeH	neon hydrogen	²Σ	C_∞v
224	ArH⁺	Argon hydride cation	¹Σ	C_∞v
225	KrH⁺	Protonated Krypton	¹Σ	C_∞v
226	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
227	Li₂	Lithium diatomic	¹Σ_g	D_∞v
228	NaLi	lithium sodium	¹Σ	C_∞v
229	Na₂	Sodium diatomic	¹Σ_g	D_∞h
230	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
231	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
232	LiBe	Lithium Beryllium	²Σ	C_∞v
233	LiMg	Lithium magnesium	²Σ	C_∞v
234	NaBe	Sodium Beryllium	²Σ	C_∞v
235	NaMg	Sodium Magnesium	²Σ	C_∞v
236	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
237	Be₂	Beryllium diatomic	³Π_g	D_∞h
238	BeMg	Beryllium Magnesium	¹Σ	C_∞v
239	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
240	LiB	Lithium boride	³Π	C_∞v
241	LiAl	Lithium Aluminum
242	NaAl	Sodium aluminum	¹Σ	C_∞v
243	BeB	Beryllium monoboride	²Π	C_∞v
244	B₂	Boron diatomic	³Σ_g	D_∞h
245	B₂	Boron diatomic	¹Σ_g	D_∞h
246	B₂	Boron diatomic	⁵Σ_u	D_∞h
247	B₂⁺	Boron diatomic cation	²Π	D_∞h
248	BAl	Boron Aluminum	³Σ	C_∞v
249	Al₂	Aluminum diatomic	³Σ_g	D_∞h
250	BGa	Boron Gallium	³Σ	C_∞v
251	AlGa	Aluminum Gallium	³Σ	C_∞v
252	AlGa	Aluminum Gallium	¹Σ	C_∞v
253	Ga₂	Gallium diatomic	³P_iu
254	HBBH	Diborane(2)	³Σ_G	D_∞h
255	LiBH₄	Lithium borohydride	¹A₁	C_3v
256	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
257	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
258	B₂H₆	Diborane	¹A_g	D_2h
259	B₂H₆⁺	Diborane cation
260	Al₂H₆	dialane	¹A_G	D_2h
261	Ga₂H₆	digallane	¹A_G	D_2h
262	LiC	Lithium Carbide	⁴Σ	C_∞v
263	BeC	Beryllium Carbide	³Σ^-	C_∞v
264	BeC	Beryllium Carbide
265	CaC	Calcium monocarbide
266	BC	boron monocarbide	⁴Σ^-	C_∞v
267	AlC	Aluminum carbide	⁴Σ	C_∞v
268	BSi	Boron silicide	⁴Σ	C_∞v
269	BSi	Boron silicide	²Σ	C_∞v
270	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
271	C₂	Carbon diatomic	³Π_u	D_∞h
272	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
273	SiC	silicon monocarbide	³Σ	C_∞v
274	SiC	silicon monocarbide	¹Σ	C_∞v
275	GeC	Germanium monocarbide	¹Σ	C_∞v
276	GeC	Germanium monocarbide
277	SiGe	Silicon Germanium
278	Ge₂	Germanium diatomic	³Σ_g	D_∞h
279	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
280	C₂H	Ethynyl radical	²Σ	C_∞v
281	C₂H^-	Ethynyl anion	¹Σ	C_∞v
282	C₂H₂	Acetylene	¹Σ_g	D_∞h
283	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
284	C₂H₂⁺	acetylene cation
285	CCH₂	vinylidene	¹A₁	C_2v
286	CCH₂	vinylidene	³B₂	C_2v
287	H₂CC^-	vinylidene anion
288	HCCH^-	acetylene anion
289	HCCH^-	acetylene anion
290	Si₂H₂	disilyne
291	Si₂H₂	disilyne
292	Si₂H₂	disilyne
293	Si₂H₂	disilyne
294	CH₃Li	methyl lithium	¹A₁	C_3v
295	CH₂BH	methyleneborane	¹A₁	C_2v
296	C₂H₃	vinyl	²A^'	C_s
297	C₂H₃^-	vinyl anion	¹A^'	C_s
298	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
299	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
300	C₂H₄	Ethylene	¹A_g	D_2h
301	C₂H₄^-	Ethylene anion	²A_g	C_2h
302	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
303	C₂H₄⁺	Ethylene cation	²B₃	D₂
304	CH₃CH	methylmethylene	³A^"	C_s
305	Si₂H₄	Disilene
306	Si₂H₄	Disilene
307	Si₂H₄	Disilene
308	CH₃BH₂	methylborane	¹A^'	C_s
309	C₂H₅	Ethyl radical	²A^'	C_s
310	C₂H₅^-	Ethyl anion	¹A^'	C_s
311	C₂H₆	Ethane	¹A_1g	D_3d
312	C₂H₆	Ethane	¹A₁^'	D_3h
313	C₂H₆⁺	ethane cation	²B_g	C_2h
314	Si₂H₆	disilane	¹E_u	D_3d
315	GeH₃CH₃	methyl germane	¹A₁	C_3v
316	C₂H₇⁺	Ethane, protonated	¹A	C₂
317	LiN	Lithium Nitride	³Σ	C_∞v
318	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
319	LiP	Lithium monophosphide
320	LiP	Lithium monophosphide
321	BeN	Beryllium mononitride	⁴Σ	C_∞v
322	BeN	Beryllium mononitride	²Π	C_∞v
323	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
324	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
325	MgN	Magnesium Nitride
326	MgN	Magnesium Nitride
327	BN^-	boron nitride anion	²Σ	C_∞v
328	BP	Boron monophosphide	³Π	C_∞v
329	BP	Boron monophosphide	¹Σ	C_∞v
330	AlP	Aluminum monophosphide	³Σ	C_∞v
331	AlP	Aluminum monophosphide	³Π	C_∞v
332	AlP	Aluminum monophosphide	¹Σ	C_∞v
333	GaN	Gallium mononitride	³Π	C_∞v
334	GaN	Gallium mononitride	¹Σ	C_∞v
335	GaP	Gallium monophosphide	³Σ	C_∞v
336	GaP	Gallium monophosphide	¹Σ	C_∞v
337	GaAs	Gallium arsenide	³Π
338	GaAs	Gallium arsenide	¹Σ
339	BN	boron nitride	³Π	C_∞v
340	BN	boron nitride	¹Σ	C_∞v
341	AlN	Aluminum nitride	³Π_i	C_∞v
342	CN	Cyano radical	²Σ	C_∞v
343	CN^-	cyanide anion	¹Σ	C_∞v
344	SiP	Silicon monophosphide	²Π	C_∞v
345	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
346	N₂	Nitrogen diatomic
347	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
348	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
349	PN	Phosphorus mononitride	¹Σ	C_∞v
350	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
351	AsN	Arsenic mononitride	¹Σ	C_∞v
352	AsP	Arsenic monophosphide	¹Σ	C_∞v
353	As₂	Arsenic diatomic	¹Σ_g	D_∞h
354	HCN	Hydrogen cyanide	¹Σ	C_∞v
355	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
356	HNC⁺	hydrogen isocyanide cation
357	HCP⁺	Phosphaethyne cation
358	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
359	LiNH₂	lithium amide
360	HBNH	Boranimine	¹Σ	C_∞v
361	CNH₂	Aminomethylidyne radical	²B₂	C_2v
362	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
363	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
364	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
365	HCNH	methyleneazane	²A^'	CS cis
366	HCNH	methyleneazane	²A^'	CS trans
367	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
368	H₂NN	Isodiazene
369	N₂H₂	(E)-diazene	¹A_g	C_2h
370	N₂H₂	(Z)-Diazene	¹A₁	C_2v
371	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
372	CH₂NH	Methanimine	¹A^'	C_s
373	CH₂NH⁺	Methanimine cation
374	CHNH₂	aminomethylene
375	CHNH₂⁺	Aminocarbene cation
376	CH₂PH	Phosphaethene	¹A^'	C_s
377	BH₂NH₂	Boranamine
378	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
379	N₂H₄	Hydrazine	¹A	C₂
380	N₂H₄⁺	hydrazine cation	²A_G	C_2h
381	CH₃NH₂	methyl amine	¹A^'	C_s
382	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
383	SiH₃NH₂	Silane, amino
384	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
385	BH₃PH₃	borane phosphine
386	BH₃NH₃	borane ammonia	¹A₁	C_3v
387	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
388	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
389	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
390	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
391	N₂H₇⁺	ammonia ammonium dimer
392	LiO	lithium oxide	²Σ	C_∞v
393	LiO^-	lithium oxide anion	³Σ	C_∞v
394	LiS	Lithium monosulfide	²Π	C_∞v
395	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
396	NaO	sodium monoxide	²Σ	C_∞v
397	NaS	Sodium sulfide	²Π	C_∞v
398	LiSe	Lithium monoselenide
399	BeO	beryllium oxide	¹Σ	C_∞v
400	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
401	MgO	magnesium oxide	¹Σ⁺	C_∞v
402	CaO	Calcium monoxide	¹Σ	C_∞v
403	CaS	Calcium sulfide	¹Σ	C_∞v
404	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
405	BO	boron monoxide	²Σ	C_∞v
406	ScO	Scandium monoxide	²Σ	C_∞v
407	GaO	Gallium monoxide	²Σ	C_∞v
408	GaS	Gallium monosulfide
409	CO	Carbon monoxide	¹Σ	C_∞v
410	CO	Carbon monoxide	³Π	C_∞v
411	CO^-	carbon monoxide anion	²Π	C_∞v
412	CO⁺	carbon monoxide cation	²Σ	C_∞v
413	SiO	Silicon monoxide	¹Σ	C_∞v
414	SiS	silicon monosulfide	¹Σ	C_∞v
415	TiO	Titanium monoxide	³Δ	C_∞v
416	CSe	Carbon monoselenide	¹Σ	C_∞v
417	GeO	Germanium monoxide	¹Σ	C_∞v
418	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
419	GeS	Germanium monosulfide	¹Σ	C_∞v
420	SiSe	Silicon Monoselenide
421	SiSe⁺	Silicon Monoselenide cation
422	GeSe	Germanium monoselenide
423	NO	Nitric oxide	²Π	C_∞v
424	NO^-	nitric oxide anion	³Σ	C_∞v
425	NS	Mononitrogen monosulfide	²Π	C_∞v
426	NS^-	nitrogen sulfide anion	³Σ	C_∞v
427	PO	Phosphorus monoxide	²Π	C_∞v
428	PS	phosphorus sulfide	²Σ	C_∞v
429	VO	Vanadium monoxide	⁴Σ^-
430	AsO	Arsenic monoxide	²Π	C_∞v
431	AsS	Arsenic monosulfide	²Π	C_∞v
432	PSe	Phosphorus monoselenide	²Π	C_∞v
433	AsSe	Arsenic monoselenide	²Π	C_∞v
434	O₂	Oxygen diatomic	³Σ_g	D_∞h
435	O₂	Oxygen diatomic	¹Δ_g	D_∞h
436	O₂^-	oxygen diatomic anion	²Π	D_∞h
437	O₂^--	dioxygen dianion
438	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
439	SO	Sulfur monoxide	³Σ	C_∞v
440	SO	Sulfur monoxide	¹Σ	C_∞v
441	SO⁺	sulfur monoxide cation	²Π	C_∞v
442	S₂	Sulfur diatomic	³Σ_g	D_∞h
443	SeO	Selenium monoxide	³Σ	C_∞v
444	SeS	Selenium monosulfide	³Σ	C_∞v
445	Se₂	Selenium diatomic	³Σ_g	D_∞h
446	LiOH	lithium hydroxide	¹Σ	C_∞v
447	BeOH	beryllium monohydroxide	²A^'	C_s
448	BeOH	beryllium monohydroxide	²Σ	C_∞v
449	HBO	Boron hydride oxide	¹Σ	C_∞v
450	HBS	hydrogen boron sulfide	¹Σ	C_∞v
451	COH	Hydroxymethylidyne
452	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
453	HCO	Formyl radical	²A^'	C_s
454	HCO^-	formyl anion	¹A^'	C_s
455	HCO⁺	Formyl cation	¹Σ	C_∞v
456	HNO	Nitrosyl hydride	¹A^'	C_s
457	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
458	NOH	Hydroxyimidogen	³A^"	C_s
459	NOH⁺	O-protonated nitric oxide	²A^'	C_s
460	HNS	Sulfur imide	¹A^'	C_s
461	HNS^-	Sulfur imide anion	²A	C_s
462	HO₂	Hydroperoxy radical	²A^"	C_s
463	HO₂⁺	Hydroperoxy cation	³A^"	C_s
464	HSO⁺	Sulfur Monoxide, S-protonated
465	SOH	Sulfur Hydroxide
466	SOH⁺	Sulfur Monoxide, protonated
467	HS₂	Thiosulfeno radical	²A^"	C_s
468	H₂CO	Formaldehyde	¹A₁	C_2v
469	H₂CO^-	formaldehyde anion	²A^'	C_s
470	H₂CO^-	formaldehyde anion
471	H₂CO⁺	formaldehyde cation	²B₂	C_2v
472	HOCH	hydroxycarbene	¹A^'	CS trans
473	HOCH	hydroxycarbene	¹A^'	CS cis
474	H₂CS	Thioformaldehyde	¹A₁	C_2v
475	H₂CS^-	thioformaldehyde anion
476	H₂CS^-	thioformaldehyde anion
477	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
478	H₂CSe	Selenoformaldehyde
479	H₂NO	nitroxide	²B₁	C_2v
480	H₂NO	nitroxide	²A^'	C_s
481	H₂O₂	Hydrogen peroxide	¹A	C₂
482	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
483	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
484	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
485	H₂OO	water oxide
486	HOSH	hydrogen thioperoxide
487	H₂S₂	Disulfane	¹A	C₂
488	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
489	H₂Se₂	hydrogen diselenide
490	CH₂OH	Hydroxymethyl radical	²A	C₁
491	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
492	CH₃O^-	methoxy anion	¹A₁	C_3v
493	CH₃O⁺	Methoxy cation	³A₁	C_3v
494	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
495	NH₂OH	hydroxylamine	¹A^'	C_s
496	NH₂OH⁺	Hydroxylamine cation
497	NH₃O	Ammonia Oxide	¹A₁	C_3v
498	H₂POH	Phosphinous acid	¹A₁^'	CS trans
499	H₂POH	Phosphinous acid	¹A₁^'	CS cis
500	H₃PO	Phosphine oxide	¹A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom 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 cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

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

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹A₁

C_2v

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

⁴Σ

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 anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

100

SiH₂

silicon dihydride

¹A₁

C_2v

101

SiH₂

silicon dihydride

³B₁

C_2v

102

GeH₂

germylene

¹A₁

C_2v

103

GeH₂^-

germylene anion

²B₁

C_2v

104

CH₃

Methyl radical

²A₁

D_3h

105

CH₃^-

methyl anion

¹A₁

C_3v

106

CH₃⁺

methyl cation

¹A₁^'

D_3h

107

SiH₃

Silyl radical

²A₁

C_3v

108

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

109

GeH₃

Germyl radical

²A₁

C_3v

110

GeH₃⁺

germyl cation

¹A₁^'

D_3h

111

CD₄

methane-d4

¹A₁

T_d

112

CH₂D₂

methane-d2

¹A₁

C_2v

113

CH₃D

methane-d

¹A₁

C_3v

114

CH₄

Methane

¹A₁

T_d

115

CH₄^-

Methane anion

²A₁

T_d

116

CH₄^-

Methane anion

²A₁

C_3v

117

CH₄⁺

Methane cation

²B₁

C_2v

118

CH₄⁺

Methane cation

²T₂

T_d

119

CH₄⁺

Methane cation

²B₂

D_2d

120

CHD₃

methane-d3

¹A₁

C_3v

121

SiH₂D₂

silane-d2

122

SiH₄

Silane

¹A₁

T_d

123

GeH₄

Germane

¹A₁

T_d

124

SiH₅⁺

Silane, protonated

125

Nitrogen atom

⁴S

K_h

126

N^-

Nitrogen atom anion

³S

K_h

127

N⁺

Nitrogen atom cation

³P

K_h

128

Phosphorus atom

⁴S

K_h

129

P^-

Phosphorus atom anion

³P

K_h

130

P⁺

Phosphorus atom cation

³P

K_h

131

Vanadium atom

⁴F

K_h

132

V⁺

Vanadium atom cation

⁵D

K_h

133

Arsenic atomic

⁴S

K_h

134

As^-

Arsenic anion

³P

K_h

135

As⁺

Arsenic cation

³P

K_h

136

phosphorus monohydride

³Σ^-

C_∞v

137

AsH

Arsenic monohydride

³Σ

C_∞v

138

AsH

Arsenic monohydride

¹Σ

C_∞v

139

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

140

NH₂

Amino radical

²B₁

C_2v

141

NH₂⁺

Amino cation

³B₁

C_2v

142

NH₂⁺

Amino cation

¹A₁

C_2v

143

AsH₂

Arsenic dihydride

²A₁

C_2v

144

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

145

NH₃

Ammonia

¹A₁

C_3v

146

NH₃^-

Ammonia anion

²A₁

C_3v

147

NH₃⁺

ammonia cation

²A₂^"

D_3h

148

PH₃

Phosphine

¹A₁

C_3v

149

PH₃⁺

Phosphine cation

²A₁

C_3v

150

AsH₃

Arsine

¹A₁

C_3v

151

AsH₃⁺

Arsine cation

²A₁

C_3v

152

AsH₄⁺

Arsonium

153

NH₄

Ammonium radical

154

NH₄⁺

ammonium cation

¹A₁

T_d

155

PH₄

Phosphoranyl radical

156

PH₄⁺

phosphonium cation

157

Oxygen atom

³S

K_h

158

O^-

Oxygen atom anion

²P

K_h

159

O⁺

Oxygen atom cation

⁴S

K_h

160

Sulfur atom

³P

K_h

161

Sulfur atom

162

S^-

Sulfur atom anion

²P

K_h

163

S⁺

Sulfur atom cation

⁴S

K_h

164

Selenium atom

³P

K_h

165

Se^-

Selenium atom anion

²P

K_h

166

Se⁺

Selenium atom cation

⁴S

K_h

167

Hydroxyl radical

²Π

C_∞v

168

OH^-

hydroxide anion

¹Σ

C_∞v

169

OH⁺

hydoxyl cation

³Σ

C_∞v

170

Mercapto radical

²Π

C_∞v

171

HS^-

mercapto anion

¹Σ

C_∞v

172

HS⁺

sulfur monohydride cation

³Σ

C_∞v

173

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

174

HSe

Selenium monohydride

²Π

C_∞v

175

HSe^-

selenium monohydride anion

¹Σ

C_∞v

176

HSe⁺

selenium monohydride cation

³Σ

C_∞v

177

H₂O

Water

¹A₁

C_2v

178

H₂O^-

water anion

²A₁

C_2v

179

H₂O^-

water anion

²A^'

C_s

180

H₂O⁺

water cation

²B₁

C_2v

181

HDO

Water-d1

¹A₁

C_2v

182

H₂S

Hydrogen sulfide

¹A₁

C_2v

183

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

184

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

185

H₂Se

Hydrogen selenide

¹A₁

C_2v

186

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

187

H₃O⁺

hydronium cation

¹A₁

C_3v

188

H₃S⁺

Sulfonium cation

¹A₁

C_3v

189

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

190

Fluorine atom

²P

K_h

191

F^-

Fluorine atom anion

¹S

K_h

192

F⁺

Fluorine atom cation

³S

K_h

193

F⁺

Fluorine atom cation

¹D

K_h

194

Chlorine atom

²P

K_h

195

Cl^-

Chlorine atom anion

¹S

K_h

196

Cl⁺

Chlorine atom cation

³P

K_h

197

Cl⁺

Chlorine atom cation

¹D

K_h

198

Bromine atom

²P

K_h

199

Br^-

Bromine atom anion

¹S

K_h

200

Br⁺

Bromine atom cation

³P

K_h

201

Hydrofluoric acid-d

¹Σ

C_∞v

202

Hydrogen fluoride

¹Σ

C_∞v

203

HF^-

hydrogen fluoride anion

²Σ

C_∞v

204

HF⁺

hydrogen fluoride cation

²Π

C_∞v

205

HCl

Hydrogen chloride

¹Σ

C_∞v

206

HCl^-

hydrogen chloride anion

²Σ

C_∞v

207

HCl⁺

hydrogen chloride cation

²Π

C_∞v

208

HBr

hydrogen bromide

¹Σ

C_∞v

209

HBr^-

hydrogen bromide anion

²Σ

C_∞v

210

HBr⁺

hydrogen bromide cation

²Π

C_∞v

211

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

212

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

213

Neon atom

¹S

K_h

214

Neon atom

215

Ne^-

Neon atom anion

²S

K_h

216

Ne⁺

Neon atom cation

²P

K_h

217

Argon atom

¹S

K_h

218

Ar^-

Argon atom anion

²S

K_h

219

Ar⁺

Argon atom cation

²P

K_h

220

Krypton atom

¹S

K_h

221

Kr⁺

Krypton cation

²P

K_h

222

HeLi⁺

Helium Lithium cation

223

NeH

neon hydrogen

²Σ

C_∞v

224

ArH⁺

Argon hydride cation

¹Σ

C_∞v

225

KrH⁺

Protonated Krypton

¹Σ

C_∞v

226

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

227

Li₂

Lithium diatomic

¹Σ_g

D_∞v

228

NaLi

lithium sodium

¹Σ

C_∞v

229

Na₂

Sodium diatomic

¹Σ_g

D_∞h

230

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

231

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

232

LiBe

Lithium Beryllium

²Σ

C_∞v

233

LiMg

Lithium magnesium

²Σ

C_∞v

234

NaBe

Sodium Beryllium

²Σ

C_∞v

235

NaMg

Sodium Magnesium

²Σ

C_∞v

236

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

237

Be₂

Beryllium diatomic

³Π_g

D_∞h

238

BeMg

Beryllium Magnesium

¹Σ

C_∞v

239

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

240

LiB

Lithium boride

³Π

C_∞v

241

LiAl

Lithium Aluminum

242

NaAl

Sodium aluminum

¹Σ

C_∞v

243

BeB

Beryllium monoboride

²Π

C_∞v

244

B₂

Boron diatomic

³Σ_g

D_∞h

245

B₂

Boron diatomic

¹Σ_g

D_∞h

246

B₂

Boron diatomic

⁵Σ_u

D_∞h

247

B₂⁺

Boron diatomic cation

²Π

D_∞h

248

BAl

Boron Aluminum

³Σ

C_∞v

249

Al₂

Aluminum diatomic

³Σ_g

D_∞h

250

BGa

Boron Gallium

³Σ

C_∞v

251

AlGa

Aluminum Gallium

³Σ

C_∞v

252

AlGa

Aluminum Gallium

¹Σ

C_∞v

253

Ga₂

Gallium diatomic

³P_iu

254

HBBH

Diborane(2)

³Σ_G

D_∞h

255

LiBH₄

Lithium borohydride

¹A₁

C_3v

256

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

257

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

258

B₂H₆

Diborane

¹A_g

D_2h

259

B₂H₆⁺

Diborane cation

260

Al₂H₆

dialane

¹A_G

D_2h

261

Ga₂H₆

digallane

¹A_G

D_2h

262

LiC

Lithium Carbide

⁴Σ

C_∞v

263

BeC

Beryllium Carbide

³Σ^-

C_∞v

264

BeC

Beryllium Carbide

265

CaC

Calcium monocarbide

266

boron monocarbide

⁴Σ^-

C_∞v

267

AlC

Aluminum carbide

⁴Σ

C_∞v

268

BSi

Boron silicide

⁴Σ

C_∞v

269

BSi

Boron silicide

²Σ

C_∞v

270

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

271

C₂

Carbon diatomic

³Π_u

D_∞h

272

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

273

SiC

silicon monocarbide

³Σ

C_∞v

274

SiC

silicon monocarbide

¹Σ

C_∞v

275

GeC

Germanium monocarbide

¹Σ

C_∞v

276

GeC

Germanium monocarbide

277

SiGe

Silicon Germanium

278

Ge₂

Germanium diatomic

³Σ_g

D_∞h

279

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

280

C₂H

Ethynyl radical

²Σ

C_∞v

281

C₂H^-

Ethynyl anion

¹Σ

C_∞v

282

C₂H₂

Acetylene

¹Σ_g

D_∞h

283

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

284

C₂H₂⁺

acetylene cation

285

CCH₂

vinylidene

¹A₁

C_2v

286

CCH₂

vinylidene

³B₂

C_2v

287

H₂CC^-

vinylidene anion

288

HCCH^-

acetylene anion

289

HCCH^-

acetylene anion

290

Si₂H₂

disilyne

291

Si₂H₂

disilyne

292

Si₂H₂

disilyne

293

Si₂H₂

disilyne

294

CH₃Li

methyl lithium

¹A₁

C_3v

295

CH₂BH

methyleneborane

¹A₁

C_2v

296

C₂H₃

vinyl

²A^'

C_s

297

C₂H₃^-

vinyl anion

¹A^'

C_s

298

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

299

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

300

C₂H₄

Ethylene

¹A_g

D_2h

301

C₂H₄^-

Ethylene anion

²A_g

C_2h

302

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

303

C₂H₄⁺

Ethylene cation

²B₃

D₂

304

CH₃CH

methylmethylene

³A^"

C_s

305

Si₂H₄

Disilene

306

Si₂H₄

Disilene

307

Si₂H₄

Disilene

308

CH₃BH₂

methylborane

¹A^'

C_s

309

C₂H₅

Ethyl radical

²A^'

C_s

310

C₂H₅^-

Ethyl anion

¹A^'

C_s

311

C₂H₆

Ethane

¹A_1g

D_3d

312

C₂H₆

Ethane

¹A₁^'

D_3h

313

C₂H₆⁺

ethane cation

²B_g

C_2h

314

Si₂H₆

disilane

¹E_u

D_3d

315

GeH₃CH₃

methyl germane

¹A₁

C_3v

316

C₂H₇⁺

Ethane, protonated

¹A

C₂

317

LiN

Lithium Nitride

³Σ

C_∞v

318

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

319

LiP

Lithium monophosphide

320

LiP

Lithium monophosphide

321

BeN

Beryllium mononitride

⁴Σ

C_∞v

322

BeN

Beryllium mononitride

²Π

C_∞v

323

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

324

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

325

MgN

Magnesium Nitride

326

MgN

Magnesium Nitride

327

BN^-

boron nitride anion

²Σ

C_∞v

328

Boron monophosphide

³Π

C_∞v

329

Boron monophosphide

¹Σ

C_∞v

330

AlP

Aluminum monophosphide

³Σ

C_∞v

331

AlP

Aluminum monophosphide

³Π

C_∞v

332

AlP

Aluminum monophosphide

¹Σ

C_∞v

333

GaN

Gallium mononitride

³Π

C_∞v

334

GaN

Gallium mononitride

¹Σ

C_∞v

335

GaP

Gallium monophosphide

³Σ

C_∞v

336

GaP

Gallium monophosphide

¹Σ

C_∞v

337

GaAs

Gallium arsenide

³Π

338

GaAs

Gallium arsenide

¹Σ

339

boron nitride

³Π

C_∞v

340

boron nitride

¹Σ

C_∞v

341

AlN

Aluminum nitride

³Π_i

C_∞v

342

Cyano radical

²Σ

C_∞v

343

CN^-

cyanide anion

¹Σ

C_∞v

344

SiP

Silicon monophosphide

²Π

C_∞v

345

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

346

N₂

Nitrogen diatomic

347

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

348

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

349

Phosphorus mononitride

¹Σ

C_∞v

350

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

351

AsN

Arsenic mononitride

¹Σ

C_∞v

352

AsP

Arsenic monophosphide

¹Σ

C_∞v

353

As₂

Arsenic diatomic

¹Σ_g

D_∞h

354

HCN

Hydrogen cyanide

¹Σ

C_∞v

355

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

356

HNC⁺

hydrogen isocyanide cation

357

HCP⁺

Phosphaethyne cation

358

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

359

LiNH₂

lithium amide

360

HBNH

Boranimine

¹Σ

C_∞v

361

CNH₂

Aminomethylidyne radical

²B₂

C_2v

362

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

363

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

364

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

365

HCNH

methyleneazane

²A^'

CS cis

366

HCNH

methyleneazane

²A^'

CS trans

367

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

368

H₂NN

Isodiazene

369

N₂H₂

(E)-diazene

¹A_g

C_2h

370

N₂H₂

(Z)-Diazene

¹A₁

C_2v

371

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

372

CH₂NH

Methanimine

¹A^'

C_s

373

CH₂NH⁺

Methanimine cation

374

CHNH₂

aminomethylene

375

CHNH₂⁺

Aminocarbene cation

376

CH₂PH

Phosphaethene

¹A^'

C_s

377

BH₂NH₂

Boranamine

378

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

379

N₂H₄

Hydrazine

¹A

C₂

380

N₂H₄⁺

hydrazine cation

²A_G

C_2h

381

CH₃NH₂

methyl amine

¹A^'

C_s

382

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

383

SiH₃NH₂

Silane, amino

384

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

385

BH₃PH₃

borane phosphine

386

BH₃NH₃

borane ammonia

¹A₁

C_3v

387

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

388

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

389

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

390

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

391

N₂H₇⁺

ammonia ammonium dimer

392

LiO

lithium oxide

²Σ

C_∞v

393

LiO^-

lithium oxide anion

³Σ

C_∞v

394

LiS

Lithium monosulfide

²Π

C_∞v

395

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

396

NaO

sodium monoxide

²Σ

C_∞v

397

NaS

Sodium sulfide

²Π

C_∞v

398

LiSe

Lithium monoselenide

399

BeO

beryllium oxide

¹Σ

C_∞v

400

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

401

MgO

magnesium oxide

¹Σ⁺

C_∞v

402

CaO

Calcium monoxide

¹Σ

C_∞v

403

CaS

Calcium sulfide

¹Σ

C_∞v

404

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

405

boron monoxide

²Σ

C_∞v

406

ScO

Scandium monoxide

²Σ

C_∞v

407

GaO

Gallium monoxide

²Σ

C_∞v

408

GaS

Gallium monosulfide

409

Carbon monoxide

¹Σ

C_∞v

410

Carbon monoxide

³Π

C_∞v

411

CO^-

carbon monoxide anion

²Π

C_∞v

412

CO⁺

carbon monoxide cation

²Σ

C_∞v

413

SiO

Silicon monoxide

¹Σ

C_∞v

414

SiS

silicon monosulfide

¹Σ

C_∞v

415

TiO

Titanium monoxide

³Δ

C_∞v

416

CSe

Carbon monoselenide

¹Σ

C_∞v

417

GeO

Germanium monoxide

¹Σ

C_∞v

418

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

419

GeS

Germanium monosulfide

¹Σ

C_∞v

420

SiSe

Silicon Monoselenide

421

SiSe⁺

Silicon Monoselenide cation

422

GeSe

Germanium monoselenide

423

Nitric oxide

²Π

C_∞v

424

NO^-

nitric oxide anion

³Σ

C_∞v

425

Mononitrogen monosulfide

²Π

C_∞v

426

NS^-

nitrogen sulfide anion

³Σ

C_∞v

427

Phosphorus monoxide

²Π

C_∞v

428

phosphorus sulfide

²Σ

C_∞v

429

Vanadium monoxide

⁴Σ^-

430

AsO

Arsenic monoxide

²Π

C_∞v

431

AsS

Arsenic monosulfide

²Π

C_∞v

432

PSe

Phosphorus monoselenide

²Π

C_∞v

433

AsSe

Arsenic monoselenide

²Π

C_∞v

434

O₂

Oxygen diatomic

³Σ_g

D_∞h

435

O₂

Oxygen diatomic

¹Δ_g

D_∞h

436

O₂^-

oxygen diatomic anion

²Π

D_∞h

437

O₂^--

dioxygen dianion

438

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

439

Sulfur monoxide

³Σ

C_∞v

440

Sulfur monoxide

¹Σ

C_∞v

441

SO⁺

sulfur monoxide cation

²Π

C_∞v

442

S₂

Sulfur diatomic

³Σ_g

D_∞h

443

SeO

Selenium monoxide

³Σ

C_∞v

444

SeS

Selenium monosulfide

³Σ

C_∞v

445

Se₂

Selenium diatomic

³Σ_g

D_∞h

446

LiOH

lithium hydroxide

¹Σ

C_∞v

447

BeOH

beryllium monohydroxide

²A^'

C_s

448

BeOH

beryllium monohydroxide

²Σ

C_∞v

449

HBO

Boron hydride oxide

¹Σ

C_∞v

450

HBS

hydrogen boron sulfide

¹Σ

C_∞v

451

COH

Hydroxymethylidyne

452

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

453

HCO

Formyl radical

²A^'

C_s

454

HCO^-

formyl anion

¹A^'

C_s

455

HCO⁺

Formyl cation

¹Σ

C_∞v

456

HNO

Nitrosyl hydride

¹A^'

C_s

457

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

458

NOH

Hydroxyimidogen

³A^"

C_s

459

NOH⁺

O-protonated nitric oxide

²A^'

C_s

460

HNS

Sulfur imide

¹A^'

C_s

461

HNS^-

Sulfur imide anion

²A

C_s

462

HO₂

Hydroperoxy radical

²A^"

C_s

463

HO₂⁺

Hydroperoxy cation

³A^"

C_s

464

HSO⁺

Sulfur Monoxide, S-protonated

465

SOH

Sulfur Hydroxide

466

SOH⁺

Sulfur Monoxide, protonated

467

HS₂

Thiosulfeno radical

²A^"

C_s

468

H₂CO

Formaldehyde

¹A₁

C_2v

469

H₂CO^-

formaldehyde anion

²A^'

C_s

470

H₂CO^-

formaldehyde anion

471

H₂CO⁺

formaldehyde cation

²B₂

C_2v

472

HOCH

hydroxycarbene

¹A^'

CS trans

473

HOCH

hydroxycarbene

¹A^'

CS cis

474

H₂CS

Thioformaldehyde

¹A₁

C_2v

475

H₂CS^-

thioformaldehyde anion

476

H₂CS^-

thioformaldehyde anion

477

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

478

H₂CSe

Selenoformaldehyde

479

H₂NO

nitroxide

²B₁

C_2v

480

H₂NO

nitroxide

²A^'

C_s

481

H₂O₂

Hydrogen peroxide

¹A

C₂

482

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

483

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

484

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

485

H₂OO

water oxide

486

HOSH

hydrogen thioperoxide

487

H₂S₂

Disulfane

¹A

C₂

488

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

489

H₂Se₂

hydrogen diselenide

490

CH₂OH

Hydroxymethyl radical

²A

C₁

491

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

492

CH₃O^-

methoxy anion

¹A₁

C_3v

493

CH₃O⁺

Methoxy cation

³A₁

C_3v

494

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

495

NH₂OH

hydroxylamine

¹A^'

C_s

496

NH₂OH⁺

Hydroxylamine cation

497

NH₃O

Ammonia Oxide

¹A₁

C_3v

498

H₂POH

Phosphinous acid

¹A₁^'

CS trans

499

H₂POH

Phosphinous acid

¹A₁^'

CS cis

500

H₃PO

Phosphine oxide

¹A₁

C_3v

501

NH₂SH

Thiohydroxylamine

502

NH₂SH

Thiohydroxylamine

503

NH₃S

sulfidoazane

504

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

505

CH₃OH

Methyl alcohol

¹A^'

C_s

506

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

507

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

508

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

509

CH₃OH⁺

Methyl alcohol cation

²A

C₁

510

CH₃SH

Methanethiol

¹A^'

C_s

511

CH₃SH⁺

Methanethiol cation

²A^"

C_s

512

SiH₃OH

silanol

513

NH₂OH₂⁺

protonated hydroxylamine

514

NH₃OH⁺

N-protonated hydroxylamine

515

H₂OH₂O

water dimer

¹A^'

C_s

516

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

517

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

518

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

519

LiF

lithium fluoride

¹Σ

C_∞v

520

LiCl

lithium chloride

¹Σ

C_∞v

521

NaF

sodium fluoride

¹Σ

C_∞v

522

NaF⁺

sodium fluoride cation

²Σ

C_∞v

523

NaCl

Sodium Chloride

¹Σ

C_∞v

524

LiBr

Lithium Bromide

¹Σ

C_∞v

525

LiF⁺

lithium fluoride cation

²Π

C_∞v

526

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

527

BeCl

beryllium monochloride

²Σ

C_∞v

528

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

529

TiCl

Titanium Monochloride

⁴Σ

C_∞v

530

ZnF

Zinc monofluoride

²Σ

C_∞v

531

CaBr

Calcium monobromide

532

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

533

Boron monofluoride

¹Σ

C_∞v

534

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

535

AlCl

Aluminum monochloride

¹Σ

C_∞v

536

ScF

Scandium monofluoride

¹Σ

C_∞v

537

BBr

Boron monobromide

¹Σ

C_∞v

538

GaF

Gallium monofluoride

¹Σ

C_∞v

539

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

540

AlBr

Aluminum monobromide

541

GaCl

Gallium monochloride

¹Σ_G

C_∞v

542

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

543

GaBr

Gallium monobromide

544

Fluoromethylidyne

²Π

C_∞v

545

SiF

silicon monofluoride

²Π

C_∞v

546

SiF^-

silicon monofluoride anion

³Σ

C_∞v

547

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

548

SiCl

Clorosilylidyne

²Π

C_∞v

549

CBr

Carbon monobromide

²Π

C_∞v

550

GeF

Germanium monofluoride

²Π

C_∞v

551

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

552

GeCl

Germanium monochloride

²Π

C_∞v

553

GeCl⁺

Germanium monochloride cation

554

SiBr

Silicon monobromide

²Π

C_∞v

555

SiBr⁺

Silicon monobromide cation

556

nitrogen fluoride

³Σ

C_∞v

557

NCl

nitrogen monochloride

³Σ

C_∞v

558

AsF

Arsenic monofluoride

³Σ

C_∞v

559

AsF

Arsenic monofluoride

¹Δ

C_∞v

560

NBr

nitrogen monobromide

³Σ^-

C_∞v

561

AsCl

Arsenic monochloride

³Σ

C_∞v

562

PBr

Phosphorus monobromide

563

Oxygen monofluoride

²Π

C_∞v

564

ClO

Monochlorine monoxide

²Π

C_∞v

565

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

566

Monosulfur monofluoride

²Π

C_∞v

567

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

568

SCl

sulfur monochloride

²Π

C_∞v

569

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

570

BrO

Bromine monoxide

²Π

C_∞v

571

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

572

BrO⁺

Bromine monoxide cation

573

SeF

Selenium monofluoride

²Π

C_∞v

574

SBr

Sulfur monobromide radical

575

SBr⁺

Sulfur monobromide cation

576

SeCl

Selenium monochloride

²Π

C_∞v

577

SeBr

Selenium monobromide

578

BrCl

Bromine monochloride

¹Σ

C_∞v

579

F₂

Fluorine diatomic

¹Σ_g

D_∞h

580

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

581

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

582

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

583

ClF⁺

clorine monofluoride cation

²Π

C_∞v

584

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

585

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

586

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

587

BrF

Bromine monofluoride

¹Σ

C_∞v

588

Br₂

Bromine diatomic

¹Σ_g

D_∞h

589

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

590

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

591

HCF

Fluoromethylene

¹A^'

C_s

592

HCF

Fluoromethylene

³A^"

C_s

593

HCCl

Chloromethylene

¹A^'

C_s

594

HCCl

Chloromethylene

³A^"

C_s

595

HSiF

fluorosilylene

596

HSiCl

Chlorosilylene

597

HSiBr

monobromosilylene

598

CHBr

bromomethylene

¹A^'

C_s

599

CHBr

bromomethylene

³A^"

C_s

600

HOF

Hypofluorous acid

¹A^'

C_s

601

HOCl

hypochlorous acid

¹A^'

C_s

602

HOCl⁺

hypochlorous acid cation

603

HOBr

Hypobromous acid

¹A^'

C_s

604

HOBr⁺

Hypobromous acid cation

²A^"

C_s

605

F₂H⁺

Fluorine, protonated

¹A^'

C_s

606

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

607

ClFH⁺

Chlorine fluoride, F-protonated

608

FClH⁺

Chlorine fluoride, Cl-protonated

609

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

610

CH₂Br

bromomethyl radical

²A^'

C_s

611

CH₂Br

bromomethyl radical

612

CH₂F

fluoromethyl radical

²A

C_s

613

CH₂F⁺

fluoromethyl cation

614

CH₂Cl⁺

chloromethyl cation

615

CH₂Cl

chloromethyl radical

²A^'

C_s

616

CH₂Cl

chloromethyl radical

²B₁

C_2v

617

NH₂Cl

chloramine

¹A^'

C_s

618

CH₃F⁺

methyl fluoride cation

619

CD₃F

methylfluoride-d3

¹A₁

C_3v

620

CH₃F

Methyl fluoride

¹A₁

C_3v

621

CD₃Cl

methyl chloride d3

¹A₁

C_3v

622

CH₃Cl

Methyl chloride

¹A₁

C_3v

623

SiH₃F

monofluorosilane

¹A₁

C_3v

624

SiH₃Cl

chlorosilane

¹A₁

C₁

625

CH₃Br

methyl bromide

¹A₁

C_3v

626

GeH₃F

monofluorogermane

627

GeH₃Cl

monochlorogermane

628

SiH₃Br

bromosilane

¹A₁

C_3v

629

NH₃Cl⁺

protonated monochloroammonia

630

CH₃ClH⁺

methyl chloride, protonated

631

NH₄Cl

Ammonium chloride

632

LiNe⁺

Lithium Neon cation

633

Ne₂

Neon diatomic

¹Σ_g

D_∞h

634

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

635

Ar₂

Argon diatomic

¹S_g

D_∞h

636

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

637

Li₃

Lithium trimer

²B₂

C_2v

638

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

639

C₃

carbon trimer

¹Σ_g

D_∞h

640

C₃

carbon trimer

¹A₁

C_2v

641

SiC₂

Silicon dicarbide

642

C₃H₃

cyclopropenyl radical

²A^'

C_s

643

C₃H₄

cyclopropene

¹A₁

C_2v

644

CH₂CCH₂

allene

¹A₁

D_2d

645

CH₃CCH

propyne

¹A^'

C_3v

646

C₃H₅

Allyl radical

²A₂

C_2v

647

C₃H₅

Allyl radical

²A^"

C_s

648

C₃H₅⁺

Allyl cation

¹A₁

C_2v

649

CH₃CHCH

1-propenyl radical

²A^'

C_s

650

C₃H₆

Cyclopropane

¹A₁^'

D_3h

651

CH₂CHCH₃

Propene

¹A^'

C_s

652

C₃H₇

n-Propyl radical

²A^"

C₁

653

C₃H₇⁺

cyclopropane, protonated

654

CH₃CHCH₃

Isopropyl radical

²A

C₂

655

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

656

C₃H₈

Propane

¹A₁

C_2v

657

Si₃H₈

trisilane

658

LiCN

lithium cyanide

¹Σ

C*V LiCN

659

LiCN

lithium cyanide

¹A^'

C_s

660

LiCN

lithium cyanide

¹Σ

C*V LiNC

661

NaCN

Sodium Cyanide

¹Σ

C_∞v

662

NaCN

Sodium Cyanide

¹A

C_s

663

NaCN

Sodium Cyanide

¹Σ

C_∞v

664

ZnCN

Zinc monocyanide

²Σ

C_∞v

665

ZnNC

Zinc isocyanide

²Σ

C_∞v

666

AlCN

Aluminum monocyanide

667

AlNC

Aluminum isocyanide

668

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

669

CNN

Diazocarbene

670

NCN

Cyanoimidogen

³Σ_g

D_∞h

671

NCN

Cyanoimidogen

¹Σ_g

D_∞h

672

N₃

azide radical

²Π_g

D_∞h

673

N₃^-

azide anion

¹Σ_G

D_∞h

674

N₃⁺

azide cation

³Σ_g

D_∞h

675

N₃⁺

azide cation

³Σ

C_∞v

676

HCCN

cyanomethylene

³A^"

C_s

677

HCCN

cyanomethylene

³Σ

C_∞v

678

HCCN

cyanomethylene

679

HN₃

hydrogen azide

¹A^'

C_s

680

HN₃⁺

Hydrazoic acid cation

681

HNCNH

diiminomethane

¹A

C₂

682

CH₂NN

diazomethane

¹A₁

C_2v

683

NH₂CN

cyanamide

¹A₁

C_2v

684

HNNNH⁺

1,2-Triazadienium

685

NH₂NN⁺

hydrazoic acid, protonated

686

CH₃CN

Acetonitrile

¹A₁

C_3v

687

CH₃CN^-

acetonitrile anion

²E

C_3v

688

CH₃CN^-

acetonitrile anion

²A^'

C_s

689

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

690

CHNCH₂

2H-Azirine

691

CHNHCH

1H-Azirine

692

H₂CCNH

Ethenimine

693

H₂CNCH

methyleneaminomethylene

694

HCCNH₂

Ethynamine

695

HCNCH₂⁺

2H-Azirine cation

696

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

697

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

698

NH₂CNH⁺

cyanamide, cn protonated

699

NH₃CN⁺

cyanamide, amine protonated

700

CH₂CHNH

vinylazine

²A^"

CS cis

701

CH₂CHNH

vinylazine

²A^"

CS trans

702

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

703

CH₃CHNH

ethanimine

¹A^'

CS NH down

704

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

705

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

706

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

707

CH₃CH₂NH₂

Ethylamine

708

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

709

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

710

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

711

Li₂O

dilithium oxide

¹Σ_g

D_∞h

712

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

713

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

714

Li₂S

dilithium sulfide

¹A₁

C_2v

715

Na₂O

disodium monoxide

¹Σ_g

Linear

716

Na₂O

disodium monoxide

¹A₁

C_2v

717

Na₂S

Sodium sulfide

718

Na₂S

Sodium sulfide

719

LiO₂

Lithium dioxide

720

NaO₂

Sodium superoxide

721

CCO

Dicarbon monoxide

³Σ

C_∞v

722

CCO

Dicarbon monoxide

¹Π

C_∞v

723

NCO

isocyanato radical

²Π

C_∞v

724

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

725

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

726

N₂O

Nitrous oxide

¹Σ

C_∞v

727

N₂O^-

Nitrous oxide anion

²A^'

C_s

728

NNS

Nitrogen sulfide

¹Σ

C_∞v

729

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

730

CO₂

Carbon dioxide

¹Σ_g

D_∞h

731

CO₂^-

Carbon dioxide anion

²A₁

C_2v

732

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

733

OCS

Carbonyl sulfide

¹Σ

C_∞v

734

CS₂

Carbon disulfide

¹Σ_g

D_∞h

735

CS₂^-

Carbon disulfide anion

²A₁

C_2v

736

TiO₂

Titanium dioxide

¹A₁

C_2v

737

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

738

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

739

OCSe

Carbonyl selenide

¹Σ

C_∞v

740

SCSe

Carbon sulfide selenide

741

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

742

CSe₂

Carbon diselenide

¹A₁

D_∞h

743

NO₂

Nitrogen dioxide

²A₁

C_2v

744

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

745

NSO

sulfinyl amidogen

746

SNO

Nitrogen oxide sulfide

747

AsO₂

Aresenic dioxide

²A₁

C_2v

748

O₃

Ozone

¹A₁

C_s

749

SO₂

Sulfur dioxide

¹A₁

C_2v

750

SSO

Disulfur monoxide

¹A^'

C_s

751

S₃

Sulfur trimer

¹A₁

C_2v

752

S₃

Sulfur trimer

753

S₃^-

Sulfur trimer anion

²B₁

C_2v

754

S₃⁺

Sulfur trimer cation

²B₂

C_2v

755

SeO₂

Selenium dioxide

¹A₁

C_2v

756

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

757

HCCO

ketenyl radical

²Π

C_∞v

758

HCCO

ketenyl radical

²A^"

C_s

759

HCNO

fulminic acid

¹Σ

C_∞v

760

HCNO

fulminic acid

¹A^'

C_s

761

HNCS

Isothiocyanic acid

762

HNCS

Isothiocyanic acid

763

HSCN

thiocyanic acid

¹A^'

C_s

764

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

765

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

766

HCOO

formate neutral radical

²A^'

C_s

767

HOCO

Hydrocarboxyl radical

¹A^'

cis

768

HOCO

Hydrocarboxyl radical

¹A^'

trans

769

O₃H⁺

protonated ozone

¹A^'

C_s

770

O₃H⁺

protonated ozone

771

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

772

C₂H₂O

Oxirene

¹A₁

C_2v

773

CH₂CO

Ketene

¹A₁

C_2v

774

CH₂CS

Thioketene

775

Be(OH)₂

Beryllium hydroxide

776

Be(OH)₂

Beryllium hydroxide

777

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

778

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

779

NH₂NO

Nitrosamide

¹A

C₁

780

H₂COO

Dioxymethyl radical

²A^'

C_s

781

H₂COO⁺

dioxymethyl cation

²A^'

C_s

782

HCOOH

Formic acid

¹A^'

C_s

783

HCOOH

Formic acid

784

H₂O₃

Hydrogen trioxide

¹A

C₂

785

HSSSH

trisulfane

¹A

C₂

786

HSSSH

trisulfane

¹A^'

C_s

787

NaOCH₃

Sodium methoxide

¹A₁

C_3v

788

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

789

BH₃CO

Borane carbonyl

¹A₁

C_3v

790

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

791

CH₂COH⁺

ketene, protonated

792

CH₂NOH

formaldoxime

¹A^'

C_s

793

CH₃NO

nitrosomethane

¹A^'

C_s

794

CHONH₂

formamide

¹A^'

Planar

795

CHONH₂

formamide

¹A

Non-Planar

796

CNOH₃

1,2-oxaziridine

¹A

C₁

797

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

798

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

799

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

800

NHCHSH

Methanimidothioic acid

801

CH₂OOH

CH2OOH radical

²A

C₁

802

C₂H₄O

Ethylene oxide

¹A₁

C_2v

803

C₂H₄O⁺

ethylene oxide cation

804

CH₃CHO

Acetaldehyde

¹A^'

C_s

805

CH₃CHO⁺

acetaldehyde cation

806

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

807

C₂H₄S

Thiirane

¹A₁

C_2v

808

CH₂CHSH

Ethenethiol

809

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

810

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

811

NH₂CHOH⁺

Formamide, O-protonated

812

CH₂(OH)₂

methanediol

¹A

C₂

813

CH₃SSH

Hydrogen methyl disulfide

814

HSCH₂SH

Methanedithiol

815

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

816

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

817

CH₃CH₂O

Ethoxy radical

²A^'

C_s

818

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

819

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

820

CH₃OCH₂

methoxymethyl radical

²A

C₁

821

NH₂CH₂OH

aminomethanol

822

CH₃CH₂SH

ethanethiol

¹A^'

C_s

823

CH₃CH₂SH

ethanethiol

¹A

C₁

824

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

825

CH₃SCH₃⁺

dimethyl sulfide cation

826

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

827

CuF₂

Copper difluoride

²Π_g

D_∞h

828

CNF

iso cyanogen fluoride

¹Σ

C_∞v

829

ClCN

chlorocyanogen

¹Σ

C_∞v

830

BrCN

Cyanogen bromide

¹Σ

C_∞v

831

FBO

Boron monofluoride monoxide

832

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

833

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

834

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

835

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

836

BeBr₂

Beryllium bromide

837

CaBr₂

Calcium dibromide

838

FCO

Carbonyl fluoride

²A^'

C_s

839

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

840

ClCO

carbonyl monochloride

²A^'

C_s

841

BF₂

Boron difluoride radical

²A₁

C_2v

842

FNO

Nitrosyl fluoride

¹A^'

C_s

843

ClNO

Nitrosyl chloride

¹A^'

C_s

844

FNS

Thionitrosyl fluoride

¹A^'

C_s

845

FSN

Thiazyl fluoride

¹A^'

C_s

846

OPCl

Phosphorus oxychloride

847

BrNO

Nitrosyl bromide

¹A^'

C_s

848

CF₂

Difluoromethylene

¹A₁

D_∞h

849

CF₂

Difluoromethylene

³B₁

C_2v

850

CFCl

chlorofluoromethylene

¹A^'

C_s

851

SiF₂

Silicon difluoride

¹A₁

C_2v

852

SiF₂

Silicon difluoride

³B₁

C_2v

853

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

854

CCl₂^-

dichloromethylene anion

²B₁

C_2v

855

GeF₂

Germanium difluoride

¹A₁

C_2v

856

GeCl₂

Germanium dichloride

¹A₁

C_2v

857

CBr₂

dibromomethylene

¹A₁

C_2v

858

CBr₂

dibromomethylene

³B₁

C_2v

859

FOO⁺

Fluorine dioxide cation

860

OClO

Chlorine dioxide

²B₁

D_∞h

861

OClO^-

Chlorine dioxide anion

¹A^'

C_s

862

ClSO

Sulfur chloride oxide

²A^"

C_s

863

BrOO

Bromine dioxide

864

OBrO

Bromine dioxide radical

²B₁

C_2v

865

PF₂

Phosphorus difluoride

866

PF₂⁺

Phosphorus difluoride cation

867

FClO

chlorosyl fluoride

¹A^'

C_s

868

ClOF

Chlorine hypofluorite

¹A^'

C_s

869

SF₂

sulfur difluoride

¹A₁

C_2v

870

SF₂^-

sulfur difluoride anion

²A^'

C_s

871

SF₂^-

sulfur difluoride anion

²Π

D_∞h

872

SCl₂

Sulfur dichloride

¹A₁

C_2v

873

SeF₂

Selenium difluoride

874

BrOCl

Bromine hypochlorite

¹A^'

C_s

875

SeCl₂

Selenium Dichloride

876

SBr₂

Sulfur dibromide

877

SeBr₂

Selenium dibromide

878

BrOBr

Bromine oxide

¹A₁

C_2v

879

F₃^-

trifluoride anion

¹Σ_g

D_∞h

880

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

881

Br₃^-

tribromide anion

882

SFCl

Sulfur chloride fluoride

883

HCCF

Fluoroacetylene

¹Σ

C_∞v

884

HCCCl

Chloroacetylene

¹Σ

C_∞v

885

HCCBr

bromoacetylene

¹Σ

C_∞v

886

HFCO⁺

formyl fluoride cation

²A^'

C_s

887

COHCl

Formyl chloride

¹A^'

C_s

888

COHBr

Formyl bromide

¹A^'

C_s

889

CHCl₂

dichloromethyl radical

²B₁

C_2v

890

CHCl₂

dichloromethyl radical

²A^'

C_s

891

CHF₂

difluoromethyl radical

²A

C_s

892

CHF₂⁺

difluoromethyl cation

893

CHFCl

Chlorofluoromethyl radical

894

CHFCl⁺

Chlorofluoromethyl cation

895

CHCl₂⁺

dichloromethyl cation

896

CHBr₂

dibromomethyl radical

897

HOClO

Chlorous acid

¹A

C₁

898

NHF₂

difluoramine

899

NHCl₂

dichloroamine

900

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

901

SiH₂F₂

difluorosilane

902

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

903

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

904

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

905

CH₂Br₂

dibromomethane

¹A₁

C_2v

906

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

907

CH₃MgBr

Methyl Magnesium Bromide

908

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

909

CH₂FOH

fluoromethanol

910

CH₃OCl

methyl hypochlorite

¹A^'

C_s

911

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

912

CHClCH₃

1-chloroethyl radical

²A

C₁

913

C₂H₅Br

Ethyl bromide

¹A^'

C_s

914

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

915

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

916

C₄

Carbon tetramer

³Σ_g

D_∞h

917

C₄

Carbon tetramer

918

C₄H₂

Diacetylene

¹Σ_g

D_∞h

919

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

920

C₄H₄

cyclobutadiene

¹A_g

D_2h

921

C₄H₄

Tetrahedrane

922

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

923

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

924

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

925

C₄H₈

methylcyclopropane

¹A^'

C_s

926

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

927

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

928

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

929

Li₃N

trilithium nitride

¹A^'

D_3h

930

Li₃N

trilithium nitride

¹A₁

C_3v

931

C₂N₂

Cyanogen

¹Σ_g

D_∞h

932

P₄

Phosphorus tetramer

¹A₁

T_d

933

As₄

Arsenic tetramer

¹A₁

T_d

934

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

935

H₂CNCN

cyanamide, methylene

936

HNCCNH

Ethenediimine

937

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

938

CH₃N₃

methyl azide

¹A^'

C_s

939

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

940

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

941

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

942

C₂H₅CN

ethyl cyanide

¹A^'

C_s

943

CH₅N₃

Guanidine

¹A

C₁

944

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

945

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

946

H₂NCHCHNH₂

diaminoethylene

947

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

948

CH₆N₃⁺

guanidinium

¹A₁

D₃

949

CH₇N₃

triaminomethane

950

C₄H₈

cyclobutane

¹A₁

D_2d

951

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

952

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

953

N(SiH₃)₃

trisilylamine

954

(CH₃)₃NH⁺

protonated trimethyl amine

955

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

956

C₃O

Tricarbon monoxide

¹Σ

C_∞v

957

ONNO

NO dimer

¹A_g

trans C2H

958

ONNO

NO dimer

¹A₁

cis C2V

959

S₂N₂

Disulfur dinitride

¹A_G

D_2h

960

CS₃^--

Carbonotrithioate

961

NO₃^-

nitrate anion

¹A₁^'

D_3h

962

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

963

SO₃

Sulfur trioxide

¹A₁^'

D_3h

964

SO₃^--

Sulfate dianion

965

SeO₃

selenium trioxide

¹A₁^'

D_3h

966

S₄

Sulfur tetramer

967

S₄

Sulfur tetramer

968

S₄

Sulfur tetramer

969

HNO₃

Nitric acid

¹A^'

C_s

970

HSO₃

Hydroxysulfonyl radical

²A

C₁

971

NH₂NO₂

nitramide

¹A^'

C_s

972

C₃H₂O

Propadienal

973

C₃H₂O

Propadienal

974

C₂H₂O₂

Ethanedial

¹A_g

C_2h

975

H₂CO₃

Carbonic acid

¹A₁

C_2v

976

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

977

H₂SO₃

Sulfurous acid

¹A^'

C_s

978

CH₃NCO

methylisocyante

979

HOCH₂CN

cyanomethanol

980

CH₃NO₂

Methane, nitro-

¹A^'

C_s

981

NH₂COOH

Carbamic acid

¹A^'

C_s

982

NH₂COOH

Carbamic acid

¹A

C₁

983

H₃AlO₃

Aluminum hydroxide

984

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

985

CH₂CHCHO

Acrolein

¹A^'

C_s

986

CH₂CHCHO

Acrolein

987

NH₂CONH₂

Urea

¹A

C₂

988

NH₂CONH₂

Urea

¹A^'

C_s

989

NH₂CONH₂

Urea

¹A₁

C_2v

990

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

991

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

992

CH₃COCH₂

Acetonyl radical

²A^"

C_s

993

CH₂C(OH)NH₂

1-amino vinyl alchohol

994

CH₃C(OH)=NH

Ethaninidic acid

995

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

996

HCONHCH₃

N-methylformamide

¹A^'

CS cis

997

HCONHCH₃

N-methylformamide

¹A^'

CS trans

998

CH₃CSNH₂

Ethanethioamide

999

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1000

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1001

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1002

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1003

C₃H₅OH

Cyclopropanol

¹A

C₁

1004

C₃H₆O

2-Propen-1-ol

¹A

C₁

1005

C₃H₆O

Acetone enol

¹A^'

C_s

1006

C₃H₆O

Oxetane

¹A₁

C_2v

1007

C₃H₆O

Oxetane

¹A^'

C_s

1008

CH₃CH₂CHO

Propanal

¹A^'

C_s

1009

CH₃COCH₃^-

acetone anion

²A^'

C_s

1010

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1011

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1012

C₃H₇OH

1-Propanol

1013

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1014

Li₂F₂

Lithium fluoride dimer

1015

FNO₂

Nitryl fluoride

¹A₁

C_2v

1016

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1017

ClONO

chlorine nitrite

¹A^'

CS cis

1018

BrONO

Bromine nitrite

¹A^'

CS trans

1019

CF₂O

Carbonic difluoride

¹A₁

C_2v

1020

CF₂O⁺

Carbonic difluoride cation

1021

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1022

Cl₂CS

Thiophosgene

¹A₁

C_2v

1023

COBr₂

Carbonic dibromide

¹A₁

C_2v

1024

BF₃

Borane, trifluoro-

¹A^'

D_3h

1025

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1026

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1027

BF₃⁺

boron trifluoride cation

1028

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1029

BClF₂

Chlorodifluoroborane

1030

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1031

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1032

BCl₃⁺

Boron Trichloride cation

1033

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1034

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1035

BBr₃

Boron tribromide

¹A₁^'

D_3h

1036

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1037

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1038

CF₂Cl

difluorochloromethyl radical

1039

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1040

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1041

CFCl₂

dichlorofluoromethyl radical

1042

CBr₃

tribromomethyl radical

1043

FOOF

Perfluoroperoxide

¹A

C₂

1044

ClO₂F

Chloryl fluoride

¹A^'

C_s

1045

F₂SO

Thionyl Fluoride

¹A^'

C_s

1046

ClOOCl

Dichlorine dioxide

¹A

C₂

1047

SSCl₂

Thiothionyl chloride

1048

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1049

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1050

NCl₃

nitrogen trichloride

¹A₁

C_3v

1051

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1052

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1053

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1054

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1055

SF₃

Sulfur trifluoride

²A^'

C_s

1056

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1057

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1058

HClO₃

Chloric Acid

¹A^'

C_s

1059

HClO₃

Chloric Acid

¹A

C₁

1060

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1061

SiHF₃

trifluorosilane

1062

CDCl₃

trichloromethane-d

¹A₁

C_3v

1063

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1064

CHFClBr

fluorochlorobromomethane

¹A

C₁

1065

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1066

CHBr₂F

dibromofluoromethane

1067

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1068

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1069

AsF₃H⁺

Arsenic trifluoride, protonated

1070

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1071

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1072

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1073

CHBrCHBr

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

1074

CHBrCHBr

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

1075

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1076

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1077

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1078

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1079

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1080

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1081

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1082

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1083

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1084

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1085

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1086

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1087

CH₂CHCH₂F

Allyl Fluoride

1088

CH₂CHCH₂F

Allyl Fluoride

1089

CH₃CHCHF

trans-1-Fluoro-1-propene

1090

CH₂FCH₂OH

2-fluoroethanol

1091

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1092

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1093

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1094

CH₂FCH₂CH₃

1-Fluoropropane

1095

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1096

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1097

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1098

B₅H₉

pentaborane9

1099

C₅H₄

pentatetraene

1100

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1101

C₅H₆

Propellane

¹A₁

D_3h

1102

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1103

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1104

C₅H₈

1-pentyne

¹A^'

C_s

1105

C₅H₈

Bicyclo[1.1.1]pentane

1106

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1107

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1108

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1109

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1110

C₄H₄N

pyrrolide radical

²A₂

C_2v

1111

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1112

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1113

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1114

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1115

C₄H₅N

Pyrrole

¹A₁

C_2v

1116

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1117

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1118

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1119

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1120

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1121

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1122

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1123

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1124

B₂O₃

diboron trioxide

1125

B₂O₃

diboron trioxide

1126

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1127

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1128

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1129

HOONO₂

peroxy nitric acid

¹A

C₁

1130

HSO₄^-

bisulfate anion

¹A^'

C_s

1131

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1132

CHOCOOH

oxo acetic acid

¹A^'

C_s

1133

CHOOCHO

diformyl ether

1134

H₂SeO₄

Selenic acid

¹A

C₂

1135

C₃H₃NO

Isoxazole

¹A^'

C_s

1136

C₃H₃NO

Oxazole

¹A^'

C_s

1137

C₃H₃NS

Thiazole

1138

H₃PO₄

Phosphoric Acid

¹A

C₃

1139

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1140

C₄H₄Se

selenophene

1141

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1142

HOCHCCHOH

allenediol

¹A

C₂

1143

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1144

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1145

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1146

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1147

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1148

CH₂CHSCHCH₂

Divinyl sulfide

1149

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1150

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1151

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1152

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1153

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1154

C₄H₉SH

1-Butanethiol

1155

ClONO₂

Chlorine nitrate

¹A^'

C_s

1156

BrONO₂

Bromine nitrate

¹A^'

C_s

1157

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1158

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1159

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1160

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1161

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1162

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1163

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1164

CBrCl₂F

bromodichlorofluoromethane

1165

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1166

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1167

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1168

CBr₂ClF

dibromochlorofluoromethane

1169

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1170

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1171

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1172

CBr₄

Carbon tetrabromide

¹A₁

T_d

1173

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1174

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1175

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1176

SeF₄

Selenium tetrafluoride

1177

SCl₄

Sulfur tetrachloride

1178

HClO₄

perchloric acid

¹A

C_s

1179

CF₃OH

trifluoromethanol

¹A^'

C_s

1180

CH₂ClCCCl

1,3-dichloropropyne

1181

CHCl₂CCH

3,3-dichloropropyne

1182

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1183

CHCl₂CHO

dichloroacetaldehyde

1184

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1185

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1186

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1187

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1188

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1189

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1190

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1191

CH₂FCH₂CH₂F

1,3-difluoropropane

1192

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1193

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1194

C₂H₂N₂O

Furazan

1195

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1196

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1197

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1198

C₆H₅^-

phenyl anion

¹A₁

C_2v

1199

C₆H₆

Prismane

1200

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1201

C₆H₆

Benzene

¹A_1g

D_6h

1202

C₆H₆

Benzvalene

¹A₁

C_2v

1203

C₆H₆

Dewar Benzene

1204

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1205

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1206

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1207

C₆H₈

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

¹A^'

C_2h

1208

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1209

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1210

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1211

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1212

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1213

C₆H₁₂

hex-1-ene

¹A^'

C_s

1214

N₃P₃

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

1215

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1216

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1217

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1218

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1219

C₃H₂O₃

vinylene carbonate

1220

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1221

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1222

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1223

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1224

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1225

C₅H₆O

2H-Pyran

1226

C₅H₆O

2-methylfuran

¹A^'

C_s

1227

C₅H₆O

3-Methylfuran

¹A^'

C_s

1228

C₅H₆O

Pentadienal

1229

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1230

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1231

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1232

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1233

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1234

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1235

C₅H₈O

Cyclopentanone

¹A

C₂

1236

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1237

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1238

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1239

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1240

C₄F₂

difluorobutadiyne

1241

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1242

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1243

C₂ClF₃

Ethene, chlorotrifluoro-

1244

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1245

CFClCClF

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

¹A_G

C_2h

1246

CFClCFCl

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

¹A₁

C_2v

1247

C₂Br₄

tetrabromoethene

1248

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1249

SiF₅^-

silicon pentafluoride anion

1250

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1251

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1252

SF₅

Sulfur pentafluoride

²A₁

C_4v

1253

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1254

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1255

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1256

CHFClCHClF

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

¹A_G

C_i

1257

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1258

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1259

CHFClCHFCl

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

¹A

C₂

1260

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1261

CHCl₂CHCl₂

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

1262

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1263

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1264

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1265

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1266

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1267

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1268

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1269

CH(CN)₃

tricyanomethane

1270

HN=C=C(CN)₂

Dicyanoketenimine

1271

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1272

C₅H₈O₂

Acetylacetone

¹A

C₂

1273

C₇H₁₀

Norbornene

1274

F₂CCCF₂

tetrafluoroallene

1275

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1276

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1277

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1278

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1279

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1280

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1281

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1282

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1283

C₈H₆

Calicene

¹A₁

C_2v

1284

S₄N₄

Tetrasulfur tetranitride

1285

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1286

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1287

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1288

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1289

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1290

CF₂ClCF₂Cl

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

¹A_g

C_2h

1291

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1292

C₆H₄Cl₂

1,4-dichlorobenzene

1293

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1294

C₉H₂₀

Nonane

¹A₁

C_2v

1295

C(CN)₄

tetracyanomethane

¹A₁

T_d

1296

C₃Cl₃N₃

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

¹A₁^'

D_3h

1297

C₃F₆

hexafluoropropene

1298

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1299

C₈H₁₈O

1-Octanol

1300

C₁₀H₁₀

bullvalene

1301

C₁₂H₈

biphenylene

¹A_g

D_2h

1302

S₂F₁₀

disulphur decafluoride

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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	HeH	Helium hydride	heh
8	K	Potassium atom	k
9	K^-	Potassium atom anion	k-
10	K⁺	Potassium atom cation	k+
11	Cu	Copper atom	cu
12	Cu^-	Copper atom anion	cu-
13	Cu⁺	Copper atom cation	cu+
14	NaH^-	sodium hydride anion	nah-
15	KH	Potassium hydride	kh
16	KH⁺	Potassium hydrogen cation	kh+
17	CuH	Copper monohydride	cuh
18	Ca	Calcium atom	ca
19	Ca^-	Calcium atom anion	ca-
20	Ca⁺	Calcium atom cation	ca+
21	Zn	Zinc atom	zn
22	Zn^-	Zinc atom anion	zn-
23	Zn⁺	Zinc atom cation	zn+
24	BeH^-	berylium monohydride anion	beh-
25	BeH⁺	beryllium monohydride cation	beh+
26	MgH^-	magnesium monohydride anion	mgh-
27	MgH⁺	magnesium monohydride cation	mgh+
28	ZnH	Zinc monohydride	znh
29	ZnH₂	Zinc hydride	znh2
30	BH^-	boron monohydride anion	bh-
31	BH⁺	boron monohydride cation	bh+
32	AlH	aluminum monohydride	alh
33	AlH^-	aluminum monohydride anion	alh-
34	AlH⁺	aluminum monohydride cation	alh+
35	BH₂	boron dihydride	bh2
36	AlH₂	aluminum dihydride	alh2
37	AlH₂^-	aluminum dihydride anion	alh2-
38	AlH₂⁺	aluminum dihydride cation	alh2+
39	BH₃^-	boron trihydride anion	bh3-
40	AlH₄^-	Aluminum tetrahydride anion	alh4-
41	Ti	Titanium atom	ti
42	Ti^-	Titanium atom anion	ti-
43	Ti⁺	Titanium atom cation	ti+
44	Sn	Tin atom	sn
45	Sn⁺	Tin cation	sn+
46	CH^-	methylidyne anion	ch-
47	CH⁺	Methylidyne cation	ch+
48	SiH₂^-	silicon dihydride anion	sih2-
49	SiH₂⁺	silicon dihydride cation	sih2+
50	SiH₃^-	Silyl anion	sih3-
51	SnH₄	Stannane	snh4
52	Sb	Antimony atom	sb
53	NH	Imidogen	nh
54	NH^-	Imidogen anion	nh-
55	NH⁺	imidogen cation	nh+
56	PH^-	phosphorus monohydride anion	ph-
57	PH⁺	phosphorus monohydride cation	ph+
58	SbH	Antimony monohydride	sbh
59	ND₂	Amidogen-d2	nd2
60	NH₂^-	amino anion	nh2-
61	PH₂	Phosphino radical	ph2
62	PH₂^-	Phosphino anion	ph2-
63	PH₂⁺	Phosphino cation	ph2+
64	ND₃	Ammonia-d3	nd3
65	SbH₃	Stibine	sbh3
66	Cr	Chromium atom	cr
67	Te	Tellurium atom	te
68	Te⁺	Tellurium atom cation	te+
69	DO	Hydroxyl-d	od
70	DS	Mercapto-d	ds
71	TeH	Telluryl radical	teh
72	D₂O	Deuterium oxide	d2o
73	D₂S	Hydrogen sulfide-d2	d2s
74	H₂Te	Hydrogen Telluride	h2te
75	Mn	Manganese atom	mn
76	I	Iodine atom	iodine
77	I^-	Iodine atom anion	iodine-
78	I⁺	Iodine atom cation	iodine+
79	DCl	Hydrochloric acid-d	dcl
80	HI	Hydrogen iodide	hi
81	HI⁺	Hydrogen iodide cation	hi+
82	H₂F⁺	dihydrogen fluoride cation	h2f+
83	H₂I⁺	Iodonium	h2i+
84	Fe	Iron atom	fe
85	Xe	Xenon atom	xe
86	NeH⁺	neon hydrogen cation	neh+
87	XeH⁺	Xenon, protonated	xeh+
88	Co	Cobalt atom	cobalt
89	Ni	Nickel atom	ni
90	Li₂^-	lithium diatomic anion	li2-
91	NaLi^-	lithium sodium anion	lina-
92	NaLi⁺	lithium sodium cation	lina+
93	LiK	Lithium Potassium	lik
94	NaK	Sodium Potassium	nak
95	NaK⁺	Sodium Potassium diatomic cation	nak+
96	K₂	Potassium diatomic	k2
97	Cu₂	Copper diatomic	cu2
98	Be₂^-	Beryllium diatomic anion	be2-
99	Be₂⁺	Beryllium diatomic cation	be2+
100	Mg₂	Magnesium diatomic	mg2
101	Mg₂^-	magnesium diatomic anion	mg2-
102	Mg₂⁺	magnesium diatomic cation	mg2+
103	B₂^-	Boron diatomic anion	b2-
104	Al₂^-	aluminum diatomic anion	al2-
105	Al₂⁺	aluminum diatomic cation	al2+
106	BC^-	boron monocarbide anion	bc-
107	BC⁺	boron monocarbide cation	bc+
108	C₂^-	carbon diatomic anion	c2-
109	SiC^-	silicon monocarbide anion	sic-
110	SiC⁺	silicon monocarbide cation	sic+
111	Si₂	Silicon diatomic	si2
112	Si₂^-	silcon diatomic anion	si2-
113	Si₂⁺	silcon diatomic cation	si2+
114	C₂H⁺	Ethynyl cation	c2h+
115	ZnCH₂	Zinc methylene	znch2
116	CuCH₃	monomethyl copper	cuch3
117	ZnCH₃	Zinc monomethyl	znch3
118	CH₂SiH₂	silaethylene	ch2sih2
119	C₂H₅⁺	Ethyl cation	c2h5+
120	CH₃SiH₃	methyl silane	ch3sih3
121	BeN^-	Beryllium mononitride anion	ben-
122	AlN^-	aluminum mononitride anion	aln-
123	AlN⁺	aluminum mononitride cation	aln+
124	BN⁺	boron nitride cation	bn+
125	CN⁺	Cyano cation	cn+
126	CP	Carbon monophosphide	cp
127	CP^-	carbon monophosphide anion	cp-
128	CP⁺	carbon monophosphide cation	cp+
129	SiN	Silicon nitride	sin
130	SiN^-	silicon mononitride anion	sin-
131	SiN⁺	silicon mononitride cation	sin+
132	SiP^-	Silicon monophosphide anion	sip-
133	SiP⁺	Silicon monophosphide cation	sip+
134	TiN	Titanium mononitride	tin
135	PN^-	phosphorus nitride anion	pn-
136	PN⁺	phosphorus nitride cation	pn+
137	P₂^-	phosphorus diatomic anion	p2-
138	P₂⁺	phosphorus diatomic cation	p2+
139	SbN	Antimony nitride	sbn
140	HNB	hydrogen nitrogen boron	hnb
141	HNC	hydrogen isocyanide	hnc
142	HCN^-	Hydrogen cyanide anion	hcn-
143	HCP	Phosphaethyne	hcp
144	NNH	Dinitrogen monohydride	nnh
145	HPO	Hydrogen phosphorus oxide	hpo
146	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
147	P₂H₄	Diphosphine	p2h4
148	CH₃PH₂	Methyl phosphine	ch3ph2
149	CH₃NH₃⁺	protonated methylamine	ch3nh3+
150	LiO^-	lithium oxide anion	lio-
151	LiO⁺	lithium oxide cation	lio+
152	NaO^-	sodium oxide anion	nao-
153	NaO⁺	sodium oxide cation	nao+
154	KO	Potassium monoxide	ko
155	KO⁺	Potassium monoxide cation	ko+
156	CuO	Copper Monoxide	cuo
157	BeO^-	Beryllium monoxide anion	beo-
158	BeS	beryllium sulfide	bes
159	MgO^-	magnesium oxide anion	mgo-
160	MgO⁺	magnesium oxide cation	mgo+
161	MgS	magnesium sulfide	mgs
162	MgS^-	magnesium sulfide anion	mgs-
163	MgS⁺	magnesium sulfide cation	mgs+
164	ZnO	zinc monoxide	zno
165	BeS^-	Beryllium monosulfide anion	bes-
166	BeS⁺	Beryllium monosulfide cation	bes+
167	BO^-	boron monoxide anion	bo-
168	AlO	Aluminum monoxide	alo
169	AlO^-	Aluminum monoxide anion	alo-
170	AlO⁺	aluminum monoxide cation	alo+
171	BS	boron sulfide	bs
172	BS^-	boron monosulfide anion	bs-
173	BS⁺	boron monosulfide cation	bs+
174	AlS	Aluminum sulfide	als
175	AlS^-	aluminum monosulfide anion	als-
176	AlS⁺	aluminum monosulfide cation	als+
177	BO⁺	boron monoxide cation	bo+
178	CS	carbon monosulfide	cs
179	CS^-	carbon monosulfide anion	cs-
180	CS⁺	carbon monosulfide cation	cs+
181	SiO^-	silicon monoxide anion	sio-
182	SiO⁺	silicon monoxide cation	sio+
183	SiS^-	silicon monosulfide anion	sis-
184	SiS⁺	silicon monosulfide cation	sis+
185	CSe^-	Carbon monoselenide anion	cse-
186	CSe⁺	Carbon monoselenide cation	cse+
187	NO⁺	nitric oxide cation	no+
188	NS⁺	nitrogen sulfide cation	ns+
189	PO^-	phosphorus monoxide anion	po-
190	PO⁺	phosphorus monoxide cation	po+
191	PS^-	phosphorus monosulfide anion	ps-
192	PS⁺	phosphorus monosulfide cation	ps+
193	SO^-	sulfur monoxide anion	so-
194	S₂^-	sulfur diatomic anion	s2-
195	S₂⁺	sulfur diatomic cation	s2+
196	SeO^-	selenium monoxide anion	seo-
197	SeO⁺	selenium monoxide cation	seo+
198	SeS^-	selenium monosulfide anion	ses-
199	SeS⁺	selenium monosulfide cation	ses+
200	TeO	Tellurium monoxide	teo
201	Se₂^-	selenium diatomic anion	se2-
202	Se₂⁺	selenium diatomic cation	se2+
203	Te₂	Tellurium diatomic	te2
204	NaOH	sodium hydroxide	naoh
205	KOH	Potassium hydroxide	koh
206	MgOH	magnesium hydroxide	mgoh
207	CaOH	Calcium monohydroxide	caoh
208	HCS	Thioformyl radical	hcs
209	HCS^-	Thioformyl anion	hcs-
210	HCS⁺	Thioformyl cation	hcs+
211	HNO^-	Nitrosyl hydride anion	hno-
212	HO₂^-	Hydroperoxy anion	ho2-
213	CH₃O	Methoxy radical	ch3o
214	CH₃S	thiomethoxy	ch3s
215	CH₃SeH	Methane selenol	ch3seh
216	H₂ONH₃	Water Ammonia Dimer	h2onh3
217	LiCl^-	lithium chloride anion	licl-
218	LiCl⁺	lithium chloride cation	licl+
219	NaF^-	sodium fluoride anion	naf-
220	KF	Potassium Fluoride	kf
221	NaCl^-	sodium chloride anion	nacl-
222	NaCl⁺	sodium chloride cation	nacl+
223	KCl	Potassium Chloride	kcl
224	CuF	Copper monofluoride	cuf
225	LiBr^-	lithium bromide anion	libr-
226	LiBr⁺	lithium bromide cation	libr+
227	CuCl	Copper monochloride	cucl
228	NaBr	Sodium Bromide	nabr
229	NaBr^-	sodium bromide anion	nabr-
230	NaBr⁺	sodium bromide cation	nabr+
231	KBr	Potassium Bromide	kbr
232	LiI	Lithium Iodide	lii
233	NaI	Sodium Iodide	nai
234	KI	Potassium Iodide	ki
235	LiF^-	lithium fluoride anion	lif-
236	BeF	Beryllium monofluoride	bef
237	BeF⁺	Beryllium monofluoride cation	bef+
238	MgF	Magnesium monofluoride	mgf
239	MgF^-	magnesium fluoride anion	mgf-
240	CaF	Calcium monofluoride	caf
241	MgCl	magnesium monochloride	mgcl
242	MgCl^-	magnesium monochloride anion	mgcl-
243	MgCl⁺	magnesium monochloride cation	mgcl+
244	CaCl	calcium monochloride	cacl
245	ZnF^-	Zinc monofluoride anion	znf-
246	ZnF⁺	Zinc monofluoride cation	znf+
247	ZnCl	Zinc monochloride	zncl
248	BeCl^-	beryllium monochloride anion	becl-
249	BF^-	Boron monofluoride anion	bf-
250	BF⁺	Boron monofluoride cation	bf+
251	AlF^-	Aluminum monofluoride anion	alf-
252	AlF⁺	Aluminum monofluoride cation	alf+
253	BCl	boron monochloride	bcl
254	BCl^-	boron monochloride anion	bcl-
255	BCl⁺	boron monochloride cation	bcl+
256	AlCl^-	aluminum monochloride anion	alcl-
257	AlCl⁺	aluminum monochloride cation	alcl+
258	AlI	Aluminum monoiodide	ali
259	CF^-	carbon monofluoride anion	cf-
260	CF⁺	carbon monofluoride cation	cf+
261	CCl	carbon monochloride	ccl
262	CCl^-	carbon monochloride anion	ccl-
263	CCl⁺	carbon monochloride cation	ccl+
264	SiCl^-	silicon monochloride anion	sicl-
265	SiCl⁺	silicon monochloride cation	sicl+
266	NF^-	nitrogen monofluorine anion	nf-
267	NF⁺	nitrogen monofluoirde cation	nf+
268	NCl^-	nitrogen monochloride anion	ncl-
269	NCl⁺	nitrogen monochloride cation	ncl+
270	PF	phosphorus monofluoride	pf
271	PF^-	phosphorus monofluoride anion	pf-
272	PF⁺	phosphorus monofluoride cation	pf+
273	PCl	phosphorus chloride	pcl
274	PCl^-	phosphorus monochloride anion	pcl-
275	PCl⁺	phosphorus monochloride cation	pcl+
276	SbF	Antimony monofluoride	sbf
277	SbCl	Antimony monochloride	sbcl
278	FO^-	flourine oxide anion	fo-
279	FO⁺	fluorine monoxide cation	fo+
280	ClO^-	chlorine monoxide anion	clo-
281	SF^-	sulfur monofluoride anion	sf-
282	SCl^-	sulfur monochloride anion	scl-
283	IO	Iodine monoxide	io
284	ClF^-	clorine monofluoride anion	clf-
285	BrF^-	bromine fluoride anion	brf-
286	BrF⁺	bromine fluoride cation	brf+
287	BrCl^-	bromine chloride anion	brcl-
288	BrCl⁺	bromine chloride cation	brcl+
289	IF	Iodine monofluoride	if
290	ICl	Iodine monochloride	icl
291	IBr	Iodine monobromide	ibr
292	I₂	Iodine diatomic	i2
293	I₂⁺	Iodine diatomic cation	i2+
294	DOCl	Hypochlorous acid-d	docl
295	HOI	Hypoiodous acid	hoi
296	FHF	Hydrogen difluoride	fhf
297	NH₂F	monofluoroamine	nh2f
298	H₂F₂	Hydrogen fluoride dimer	h2f2
299	CH₃Cl⁺	Methyl chloride cation	ch3cl+
300	CH₃I	methyl iodide	ch3i
301	SiH₃I	Silyl Iodide	sih3i
302	C₃⁺	carbon trimer cation	c3+
303	C₃H₃	Propargyl radical	propargyl
304	C₃H₃^-	Propargyl anion	c3h3-
305	C₃H₃⁺	cyclopropenyl cation	cpr+
306	C₃H₃⁺	Propargyl cation	c3h3+
307	Zn(CH₃)₂	dimethyl zinc	dmz
308	SiH₂(CH₃)₂	dimethylsilane	dms
309	KCN	Potassium cyanide	kcn
310	CuCN	Copper cyanide	cucn
311	HCNN	diazomethyl radical	hcnn
312	CH₂N₂	diazirine	ch2n2
313	CH₃NC	methyl isocyanide	ch3nc
314	NHCHNH₂	aminomethanimine	cn2h4
315	C₂H₅N	Aziridine	c2h5n
316	CH₂CHNH₂	aminoethene	aminoethene
317	CH₂NCH₃	N-methylmethanimine	nmm
318	NH₂BHNH₂	diaminoborane	nh2bhnh2
319	CH₃NHCH₃	Dimethylamine	ch3nhch3
320	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
321	CNO^-	fulminate	cno-
322	NCO^-	cyanate	nco-
323	SCN	thiocyanato radical	scn
324	SCN^-	thiocyanide anion	scn-
325	BO₂	Boron dioxide	bo2
326	N₂O⁺	Nitrous oxide cation	n2o+
327	OCS⁺	Carbonyl sulfide cation	cos+
328	SiO₂	silicon dioxide	sio2
329	CS₂⁺	Carbon disulfide cation	cs2+
330	SCTe	Carbon sulfide Telluride	scte
331	NO₂^-	Nitrogen dioxide anion	no2-
332	PO₂	Phosphorus dioxide	po2
333	PO₂^-	Phosphorus dioxide anion	po2-
334	PO₂⁺	Phosphorus dioxide cation	po2+
335	O₃^-	Ozone anion	o3-
336	O₃⁺	Ozone cation	o3+
337	SO₂^-	Sulfur dioxide anion	so2-
338	SO₂⁺	Sulfur dioxide cation	so2+
339	TeO₂	Tellurium Dioxide	teo2
340	CS₂H⁺	Carbon disulfide, protonated	cs2h+
341	HNCO	Isocyanic acid	hnco
342	HOCN	cyanic acid	hocn
343	HCO₂^-	formate anion	hco2-
344	HNNO	nitrosoazane	hnno
345	HOCO⁺	Hydrocarboxyl cation	hoco+
346	HNO₂	Nitrous acid	hno2
347	HNO₂⁺	nitrous acid cation	hno2+
348	CH₂CO⁺	Ketene cation	ch2co+
349	HCCOH	ethynol	hccoh
350	CH₂O₂	Dioxirane	diox
351	CH₂CHO	Vinyloxy radical	ch2cho
352	CH₃CO	Acetyl radical	ch3co
353	CH₃CO^-	Acetyl anion	ch3co-
354	CH₃CO⁺	acetyl cation	ch3co+
355	CHSNH₂	thioformamide	chsnh2
356	CH₃OO	methylperoxy radical	ch3oo
357	CH₃OO^-	methylperoxy anion	ch3oo-
358	CH₃OO⁺	methylperoxy cation	ch3oo+
359	CH₂CHOH	ethenol	ch2choh
360	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
361	CH₃OOH	Methyl peroxide	ch3ooh
362	H₂OH₂CO	water formaldehyde dimer	h2oh2co
363	CH₃CH₂OH	Ethanol	etoh
364	CH₃OCH₃	Dimethyl ether	meome
365	CH₃OHH₂O	methanol water dimer	ch3ohh2o
366	H₂OCH₃OH	water methanol dimer	h2och3oh
367	ZnF₂	Zinc difluoride	znf2
368	FCN	Cyanogen fluoride	fcn
369	ICN	Cyanogen iodide	icn
370	MgCl₂	Magnesium dichloride	mgcl2
371	ZnCl₂	Zinc dichloride	zncl2
372	CaF₂	Calcium difluoride	caf2
373	INO	Nitrosyl iodide	ino
374	CF₂^-	Difluoromethylene anion	cf2-
375	CF₂⁺	Difluoromethylene cation	cf2+
376	CCl₂	dichloromethylene	ccl2
377	CCl₂⁺	dichloromethylene cation	ccl2+
378	SiCl₂	Dichlorosilylene	sicl2
379	FOO	Dioxygen monofluoride radical	foo
380	ClOO	chloroperoxy radical	cloo
381	ClOO⁺	chloroperoxy cation	cloo+
382	OClO⁺	Chlorine dioxide cation	oclo+
383	ClS₂	Sulfur chloride	cls2
384	NF₂	Difluoroamino radical	nf2
385	NF₂⁺	Difluoroamino cation	nf2+
386	F₂O	Difluorine monoxide	f2o
387	SF₂⁺	sulfur difluoride cation	sf2+
388	Cl₂O	Dichlorine monoxide	cl2o
389	I₃^-	triiodide	i3-
390	HCCF⁺	fluoroacetylene cation	hccf+
391	HFCO	formyl fluoride	hfco
392	BHF₂	Difluoroborane	bhf2
393	BHCl₂	Borane, dichloro-	bhcl2
394	CH₂FCl	fluorochloromethane	ch2fcl
395	CH₂FI	fluoroiodomethane	ch2fi
396	CH₂ClI	chloroiodomethane	ch2cli
397	CH₂BrI	bromoiodomethane	ch2bri
398	CH₂I₂	Diiodomethane	ch2i2
399	CH₂CHF⁺	fluoroethene cation	ch2chf+
400	C₂H₃Cl	Ethene, chloro-	ch2chcl
401	C₂H₃Br	vinyl bromide	c2h3br
402	C₂H₃I	Vinyl iodide	c2h3i
403	C₂H₅F	fluoroethane	c2h5f
404	CH₃CH₂Cl	Ethyl chloride	c2h5cl
405	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
406	C₂H₅I	Ethyl iodide	c2h5i
407	XeF₂	Xenon difluoride	xef2
408	C₄⁺	Carbon tetramer cation	c4+
409	C₂H₃CCH	1-Buten-3-yne	c2h3cch
410	H₂CCCCH₂	Butatriene	h2cccch2
411	C₄H₆	1-Methylcyclopropene	c3100047
412	C₄H₆	Cyclobutene	c822355
413	C₄H₆	Methylenecyclopropane	c6142730
414	CH₂CCHCH₃	1,2-Butadiene	butad12
415	CH₃CCCH₃	2-Butyne	c503173
416	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
417	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
418	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
419	B(CH₃)₃	trimethylborane	bme3
420	Al(CH₃)₃	trimethyl aluminum	tma
421	C(CH₃)₃	Tert-butyl radical	tbutyl
422	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
423	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
424	CH₃CH(CH₃)CH₃	Isobutane	isobutane
425	SiH(CH₃)₃	trimethylsilane	trimsi
426	C₂N₂⁺	Cyanogen cation	c2n2+
427	HCCCN	Cyanoacetylene	hcccn
428	C₃H₃N	acrylonitrile	ch2chcn
429	C₃H₇N	Cyclopropylamine	cpram
430	C₃H₇N	Azetidine	azet
431	C₂H₈N₂	Ethylenediamine	ethdiam
432	CH₃NHNHCH₃	dimethyl hydrazine	dmh
433	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
434	N(CH₃)₃	Trimethylamine	trimeam
435	As(CH₃)₃	trimethyl arsine	tmas
436	Li₂O₂	dilithium dioxide	li2o2
437	K₂O₂	dipotassium dioxide	k2o2
438	B₂O₂	Diboron dioxide	b2o2
439	CO₃^--	carbonate	co3--
440	NO₃	Nitrogen trioxide	no3
441	SO₃^-	Sulfur trioxide anion	so3-
442	SO₃⁺	Sulfur trioxide cation	so3+
443	TeO₃	Tellurium trioxide	teo3
444	HCO₃^-	bicarbonate anion	hco3-
445	C₂H₂CO	cyclopropenone	c2h2co
446	HCCCHO	2-propynal	hcccho
447	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
448	H₂CS₃	thiocarbonic acid	h2cs3
449	C₂H₃NO	Nitrosoethylene	c2h3no
450	CH₃COO^-	acetate anion	ch3coo-
451	CH₃ONO	Methyl nitrite	ch3ono
452	H₃BO₃	Boric acid	h3bo3
453	C₃H₄O	2-Propyn-1-ol	c107197
454	C₃H₄O	allenol	c9000071
455	C₃H₄O	Cyclopropanone	cpone
456	C₃H₄O	Methylketene	c6004440
457	NH₂CONH₂⁺	Urea cation	urea+
458	NH₂CSNH₂	Thiourea	thiourea
459	C₂H₄O₂	1,3-dioxetane	c2h4o2
460	CH₃COOH	Acetic acid	ch3cooh
461	CH₃OCHO	methyl formate	ch3ocho
462	CHOCH₂OH	hydroxy acetaldehyde	haa
463	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
464	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
465	HCOOHH₂O	Formic acid water dimer	hcoohh2o
466	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
467	CH₃CONH₂	Acetamide	acetamide
468	C₃H₆O	Propylene oxide	prox
469	CH₃COCH₃	Acetone	acetone
470	C₃H₆S	Thietane	thietane
471	C₃H₆S	Thiirane, methyl-	methiirane
472	C₂H₆O₂	1,2-Ethanediol	ethdiol
473	CH₃OOCH₃	dimethylperoxide	dmp
474	CH₃SOCH₃	Dimethyl sulfoxide	dmso
475	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
476	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
477	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
478	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
479	C₃H₇SH	1-Propanethiol	prsh
480	CH₃CHSHCH₃	2-Propanethiol	isoprsh
481	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
482	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
483	Na₂F₂	Sodium Fluoride Dimer	na2f2
484	Na₂Cl₂	Disodium dichloride	na2cl2
485	C₂F₂	difluoroacetylene	c2f2
486	C₂Cl₂	dichloroacetylene	c2cl2
487	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
488	ClNO₂	Nitryl chloride	clno2
489	N₂F₂	(Z)-Difluorodiazene	n2f2_z
490	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
491	CCl₂O	Phosgene	cl2co
492	AlF₂Cl	Aluminum chloride difluoride	alclf2
493	AlFCl₂	Aluminum dichloride fluoride	alcl2f
494	AlCl₃	Aluminum trichloride	alcl3
495	AlBr₃	Aluminum Bromide	albr3
496	ClO₃	Chlorine trioxide	clo3
497	ClO₃^-	chlorate anion	clo3-
498	BrO₃^-	Bromate anion	bro3-
499	CF₃	Trifluoromethyl radical	cf3
500	CCl₃	Trichloromethyl radical	ccl3

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

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+

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

ZnH₂

Zinc hydride

znh2

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₄^-

Aluminum tetrahydride anion

alh4-

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

SnH₄

Stannane

snh4

Antimony atom

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

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

Be₂^-

Beryllium diatomic anion

be2-

Be₂⁺

Beryllium diatomic cation

be2+

100

Mg₂

Magnesium diatomic

mg2

101

Mg₂^-

magnesium diatomic anion

mg2-

102

Mg₂⁺

magnesium diatomic cation

mg2+

103

B₂^-

Boron diatomic anion

b2-

104

Al₂^-

aluminum diatomic anion

al2-

105

Al₂⁺

aluminum diatomic cation

al2+

106

BC^-

boron monocarbide anion

bc-

107

BC⁺

boron monocarbide cation

bc+

108

C₂^-

carbon diatomic anion

c2-

109

SiC^-

silicon monocarbide anion

sic-

110

SiC⁺

silicon monocarbide cation

sic+

111

Si₂

Silicon diatomic

si2

112

Si₂^-

silcon diatomic anion

si2-

113

Si₂⁺

silcon diatomic cation

si2+

114

C₂H⁺

Ethynyl cation

c2h+

115

ZnCH₂

Zinc methylene

znch2

116

CuCH₃

monomethyl copper

cuch3

117

ZnCH₃

Zinc monomethyl

znch3

118

CH₂SiH₂

silaethylene

ch2sih2

119

C₂H₅⁺

Ethyl cation

c2h5+

120

CH₃SiH₃

methyl silane

ch3sih3

121

BeN^-

Beryllium mononitride anion

ben-

122

AlN^-

aluminum mononitride anion

aln-

123

AlN⁺

aluminum mononitride cation

aln+

124

BN⁺

boron nitride cation

bn+

125

CN⁺

Cyano cation

cn+

126

Carbon monophosphide

127

CP^-

carbon monophosphide anion

cp-

128

CP⁺

carbon monophosphide cation

cp+

129

SiN

Silicon nitride

sin

130

SiN^-

silicon mononitride anion

sin-

131

SiN⁺

silicon mononitride cation

sin+

132

SiP^-

Silicon monophosphide anion

sip-

133

SiP⁺

Silicon monophosphide cation

sip+

134

TiN

Titanium mononitride

tin

135

PN^-

phosphorus nitride anion

pn-

136

PN⁺

phosphorus nitride cation

pn+

137

P₂^-

phosphorus diatomic anion

p2-

138

P₂⁺

phosphorus diatomic cation

p2+

139

SbN

Antimony nitride

sbn

140

HNB

hydrogen nitrogen boron

hnb

141

HNC

hydrogen isocyanide

hnc

142

HCN^-

Hydrogen cyanide anion

hcn-

143

HCP

Phosphaethyne

hcp

144

NNH

Dinitrogen monohydride

nnh

145

HPO

Hydrogen phosphorus oxide

hpo

146

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

147

P₂H₄

Diphosphine

p2h4

148

CH₃PH₂

Methyl phosphine

ch3ph2

149

CH₃NH₃⁺

protonated methylamine

ch3nh3+

150

LiO^-

lithium oxide anion

lio-

151

LiO⁺

lithium oxide cation

lio+

152

NaO^-

sodium oxide anion

nao-

153

NaO⁺

sodium oxide cation

nao+

154

Potassium monoxide

155

KO⁺

Potassium monoxide cation

ko+

156

CuO

Copper Monoxide

cuo

157

BeO^-

Beryllium monoxide anion

beo-

158

BeS

beryllium sulfide

bes

159

MgO^-

magnesium oxide anion

mgo-

160

MgO⁺

magnesium oxide cation

mgo+

161

MgS

magnesium sulfide

mgs

162

MgS^-

magnesium sulfide anion

mgs-

163

MgS⁺

magnesium sulfide cation

mgs+

164

ZnO

zinc monoxide

zno

165

BeS^-

Beryllium monosulfide anion

bes-

166

BeS⁺

Beryllium monosulfide cation

bes+

167

BO^-

boron monoxide anion

bo-

168

AlO

Aluminum monoxide

alo

169

AlO^-

Aluminum monoxide anion

alo-

170

AlO⁺

aluminum monoxide cation

alo+

171

boron sulfide

172

BS^-

boron monosulfide anion

bs-

173

BS⁺

boron monosulfide cation

bs+

174

AlS

Aluminum sulfide

als

175

AlS^-

aluminum monosulfide anion

als-

176

AlS⁺

aluminum monosulfide cation

als+

177

BO⁺

boron monoxide cation

bo+

178

carbon monosulfide

179

CS^-

carbon monosulfide anion

cs-

180

CS⁺

carbon monosulfide cation

cs+

181

SiO^-

silicon monoxide anion

sio-

182

SiO⁺

silicon monoxide cation

sio+

183

SiS^-

silicon monosulfide anion

sis-

184

SiS⁺

silicon monosulfide cation

sis+

185

CSe^-

Carbon monoselenide anion

cse-

186

CSe⁺

Carbon monoselenide cation

cse+

187

NO⁺

nitric oxide cation

no+

188

NS⁺

nitrogen sulfide cation

ns+

189

PO^-

phosphorus monoxide anion

po-

190

PO⁺

phosphorus monoxide cation

po+

191

PS^-

phosphorus monosulfide anion

ps-

192

PS⁺

phosphorus monosulfide cation

ps+

193

SO^-

sulfur monoxide anion

so-

194

S₂^-

sulfur diatomic anion

s2-

195

S₂⁺

sulfur diatomic cation

s2+

196

SeO^-

selenium monoxide anion

seo-

197

SeO⁺

selenium monoxide cation

seo+

198

SeS^-

selenium monosulfide anion

ses-

199

SeS⁺

selenium monosulfide cation

ses+

200

TeO

Tellurium monoxide

teo

201

Se₂^-

selenium diatomic anion

se2-

202

Se₂⁺

selenium diatomic cation

se2+

203

Te₂

Tellurium diatomic

te2

204

NaOH

sodium hydroxide

naoh

205

KOH

Potassium hydroxide

koh

206

MgOH

magnesium hydroxide

mgoh

207

CaOH

Calcium monohydroxide

caoh

208

HCS

Thioformyl radical

hcs

209

HCS^-

Thioformyl anion

hcs-

210

HCS⁺

Thioformyl cation

hcs+

211

HNO^-

Nitrosyl hydride anion

hno-

212

HO₂^-

Hydroperoxy anion

ho2-

213

CH₃O

Methoxy radical

ch3o

214

CH₃S

thiomethoxy

ch3s

215

CH₃SeH

Methane selenol

ch3seh

216

H₂ONH₃

Water Ammonia Dimer

h2onh3

217

LiCl^-

lithium chloride anion

licl-

218

LiCl⁺

lithium chloride cation

licl+

219

NaF^-

sodium fluoride anion

naf-

220

Potassium Fluoride

221

NaCl^-

sodium chloride anion

nacl-

222

NaCl⁺

sodium chloride cation

nacl+

223

KCl

Potassium Chloride

kcl

224

CuF

Copper monofluoride

cuf

225

LiBr^-

lithium bromide anion

libr-

226

LiBr⁺

lithium bromide cation

libr+

227

CuCl

Copper monochloride

cucl

228

NaBr

Sodium Bromide

nabr

229

NaBr^-

sodium bromide anion

nabr-

230

NaBr⁺

sodium bromide cation

nabr+

231

KBr

Potassium Bromide

kbr

232

LiI

Lithium Iodide

lii

233

NaI

Sodium Iodide

nai

234

Potassium Iodide

235

LiF^-

lithium fluoride anion

lif-

236

BeF

Beryllium monofluoride

bef

237

BeF⁺

Beryllium monofluoride cation

bef+

238

MgF

Magnesium monofluoride

mgf

239

MgF^-

magnesium fluoride anion

mgf-

240

CaF

Calcium monofluoride

caf

241

MgCl

magnesium monochloride

mgcl

242

MgCl^-

magnesium monochloride anion

mgcl-

243

MgCl⁺

magnesium monochloride cation

mgcl+

244

CaCl

calcium monochloride

cacl

245

ZnF^-

Zinc monofluoride anion

znf-

246

ZnF⁺

Zinc monofluoride cation

znf+

247

ZnCl

Zinc monochloride

zncl

248

BeCl^-

beryllium monochloride anion

becl-

249

BF^-

Boron monofluoride anion

bf-

250

BF⁺

Boron monofluoride cation

bf+

251

AlF^-

Aluminum monofluoride anion

alf-

252

AlF⁺

Aluminum monofluoride cation

alf+

253

BCl

boron monochloride

bcl

254

BCl^-

boron monochloride anion

bcl-

255

BCl⁺

boron monochloride cation

bcl+

256

AlCl^-

aluminum monochloride anion

alcl-

257

AlCl⁺

aluminum monochloride cation

alcl+

258

AlI

Aluminum monoiodide

ali

259

CF^-

carbon monofluoride anion

cf-

260

CF⁺

carbon monofluoride cation

cf+

261

CCl

carbon monochloride

ccl

262

CCl^-

carbon monochloride anion

ccl-

263

CCl⁺

carbon monochloride cation

ccl+

264

SiCl^-

silicon monochloride anion

sicl-

265

SiCl⁺

silicon monochloride cation

sicl+

266

NF^-

nitrogen monofluorine anion

nf-

267

NF⁺

nitrogen monofluoirde cation

nf+

268

NCl^-

nitrogen monochloride anion

ncl-

269

NCl⁺

nitrogen monochloride cation

ncl+

270

phosphorus monofluoride

271

PF^-

phosphorus monofluoride anion

pf-

272

PF⁺

phosphorus monofluoride cation

pf+

273

PCl

phosphorus chloride

pcl

274

PCl^-

phosphorus monochloride anion

pcl-

275

PCl⁺

phosphorus monochloride cation

pcl+

276

SbF

Antimony monofluoride

sbf

277

SbCl

Antimony monochloride

sbcl

278

FO^-

flourine oxide anion

fo-

279

FO⁺

fluorine monoxide cation

fo+

280

ClO^-

chlorine monoxide anion

clo-

281

SF^-

sulfur monofluoride anion

sf-

282

SCl^-

sulfur monochloride anion

scl-

283

Iodine monoxide

284

ClF^-

clorine monofluoride anion

clf-

285

BrF^-

bromine fluoride anion

brf-

286

BrF⁺

bromine fluoride cation

brf+

287

BrCl^-

bromine chloride anion

brcl-

288

BrCl⁺

bromine chloride cation

brcl+

289

Iodine monofluoride

290

ICl

Iodine monochloride

icl

291

IBr

Iodine monobromide

ibr

292

I₂

Iodine diatomic

293

I₂⁺

Iodine diatomic cation

i2+

294

DOCl

Hypochlorous acid-d

docl

295

HOI

Hypoiodous acid

hoi

296

FHF

Hydrogen difluoride

fhf

297

NH₂F

monofluoroamine

nh2f

298

H₂F₂

Hydrogen fluoride dimer

h2f2

299

CH₃Cl⁺

Methyl chloride cation

ch3cl+

300

CH₃I

methyl iodide

ch3i

301

SiH₃I

Silyl Iodide

sih3i

302

C₃⁺

carbon trimer cation

c3+

303

C₃H₃

Propargyl radical

propargyl

304

C₃H₃^-

Propargyl anion

c3h3-

305

C₃H₃⁺

cyclopropenyl cation

cpr+

306

C₃H₃⁺

Propargyl cation

c3h3+

307

Zn(CH₃)₂

dimethyl zinc

dmz

308

SiH₂(CH₃)₂

dimethylsilane

dms

309

KCN

Potassium cyanide

kcn

310

CuCN

Copper cyanide

cucn

311

HCNN

diazomethyl radical

hcnn

312

CH₂N₂

diazirine

ch2n2

313

CH₃NC

methyl isocyanide

ch3nc

314

NHCHNH₂

aminomethanimine

cn2h4

315

C₂H₅N

Aziridine

c2h5n

316

CH₂CHNH₂

aminoethene

317

CH₂NCH₃

N-methylmethanimine

nmm

318

NH₂BHNH₂

diaminoborane

nh2bhnh2

319

CH₃NHCH₃

Dimethylamine

ch3nhch3

320

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

321

CNO^-

fulminate

cno-

322

NCO^-

cyanate

nco-

323

SCN

thiocyanato radical

scn

324

SCN^-

thiocyanide anion

scn-

325

BO₂

Boron dioxide

bo2

326

N₂O⁺

Nitrous oxide cation

n2o+

327

OCS⁺

Carbonyl sulfide cation

cos+

328

SiO₂

silicon dioxide

sio2

329

CS₂⁺

Carbon disulfide cation

cs2+

330

SCTe

Carbon sulfide Telluride

scte

331

NO₂^-

Nitrogen dioxide anion

no2-

332

PO₂

Phosphorus dioxide

po2

333

PO₂^-

Phosphorus dioxide anion

po2-

334

PO₂⁺

Phosphorus dioxide cation

po2+

335

O₃^-

Ozone anion

o3-

336

O₃⁺

Ozone cation

o3+

337

SO₂^-

Sulfur dioxide anion

so2-

338

SO₂⁺

Sulfur dioxide cation

so2+

339

TeO₂

Tellurium Dioxide

teo2

340

CS₂H⁺

Carbon disulfide, protonated

cs2h+

341

HNCO

Isocyanic acid

hnco

342

HOCN

cyanic acid

hocn

343

HCO₂^-

formate anion

hco2-

344

HNNO

nitrosoazane

hnno

345

HOCO⁺

Hydrocarboxyl cation

hoco+

346

HNO₂

Nitrous acid

hno2

347

HNO₂⁺

nitrous acid cation

hno2+

348

CH₂CO⁺

Ketene cation

ch2co+

349

HCCOH

ethynol

hccoh

350

CH₂O₂

Dioxirane

diox

351

CH₂CHO

Vinyloxy radical

ch2cho

352

CH₃CO

Acetyl radical

ch3co

353

CH₃CO^-

Acetyl anion

ch3co-

354

CH₃CO⁺

acetyl cation

ch3co+

355

CHSNH₂

thioformamide

chsnh2

356

CH₃OO

methylperoxy radical

ch3oo

357

CH₃OO^-

methylperoxy anion

ch3oo-

358

CH₃OO⁺

methylperoxy cation

ch3oo+

359

CH₂CHOH

ethenol

ch2choh

360

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

361

CH₃OOH

Methyl peroxide

ch3ooh

362

H₂OH₂CO

water formaldehyde dimer

h2oh2co

363

CH₃CH₂OH

Ethanol

etoh

364

CH₃OCH₃

Dimethyl ether

meome

365

CH₃OHH₂O

methanol water dimer

ch3ohh2o

366

H₂OCH₃OH

water methanol dimer

h2och3oh

367

ZnF₂

Zinc difluoride

znf2

368

FCN

Cyanogen fluoride

fcn

369

ICN

Cyanogen iodide

icn

370

MgCl₂

Magnesium dichloride

mgcl2

371

ZnCl₂

Zinc dichloride

zncl2

372

CaF₂

Calcium difluoride

caf2

373

INO

Nitrosyl iodide

ino

374

CF₂^-

Difluoromethylene anion

cf2-

375

CF₂⁺

Difluoromethylene cation

cf2+

376

CCl₂

dichloromethylene

ccl2

377

CCl₂⁺

dichloromethylene cation

ccl2+

378

SiCl₂

Dichlorosilylene

sicl2

379

FOO

Dioxygen monofluoride radical

foo

380

ClOO

chloroperoxy radical

cloo

381

ClOO⁺

chloroperoxy cation

cloo+

382

OClO⁺

Chlorine dioxide cation

oclo+

383

ClS₂

Sulfur chloride

cls2

384

NF₂

Difluoroamino radical

nf2

385

NF₂⁺

Difluoroamino cation

nf2+

386

F₂O

Difluorine monoxide

f2o

387

SF₂⁺

sulfur difluoride cation

sf2+

388

Cl₂O

Dichlorine monoxide

cl2o

389

I₃^-

triiodide

i3-

390

HCCF⁺

fluoroacetylene cation

hccf+

391

HFCO

formyl fluoride

hfco

392

BHF₂

Difluoroborane

bhf2

393

BHCl₂

Borane, dichloro-

bhcl2

394

CH₂FCl

fluorochloromethane

ch2fcl

395

CH₂FI

fluoroiodomethane

ch2fi

396

CH₂ClI

chloroiodomethane

ch2cli

397

CH₂BrI

bromoiodomethane

ch2bri

398

CH₂I₂

Diiodomethane

ch2i2

399

CH₂CHF⁺

fluoroethene cation

ch2chf+

400

C₂H₃Cl

Ethene, chloro-

ch2chcl

401

C₂H₃Br

vinyl bromide

c2h3br

402

C₂H₃I

Vinyl iodide

c2h3i

403

C₂H₅F

fluoroethane

c2h5f

404

CH₃CH₂Cl

Ethyl chloride

c2h5cl

405

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

406

C₂H₅I

Ethyl iodide

c2h5i

407

XeF₂

Xenon difluoride

xef2

408

C₄⁺

Carbon tetramer cation

c4+

409

C₂H₃CCH

1-Buten-3-yne

c2h3cch

410

H₂CCCCH₂

Butatriene

h2cccch2

411

C₄H₆

1-Methylcyclopropene

c3100047

412

C₄H₆

Cyclobutene

c822355

413

C₄H₆

Methylenecyclopropane

c6142730

414

CH₂CCHCH₃

1,2-Butadiene

butad12

415

CH₃CCCH₃

2-Butyne

c503173

416

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

417

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

418

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

419

B(CH₃)₃

trimethylborane

bme3

420

Al(CH₃)₃

trimethyl aluminum

tma

421

C(CH₃)₃

Tert-butyl radical

tbutyl

422

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

423

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

424

CH₃CH(CH₃)CH₃

Isobutane

isobutane

425

SiH(CH₃)₃

trimethylsilane

trimsi

426

C₂N₂⁺

Cyanogen cation

c2n2+

427

HCCCN

Cyanoacetylene

hcccn

428

C₃H₃N

acrylonitrile

ch2chcn

429

C₃H₇N

Cyclopropylamine

cpram

430

C₃H₇N

Azetidine

azet

431

C₂H₈N₂

Ethylenediamine

ethdiam

432

CH₃NHNHCH₃

dimethyl hydrazine

dmh

433

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

434

N(CH₃)₃

Trimethylamine

trimeam

435

As(CH₃)₃

trimethyl arsine

tmas

436

Li₂O₂

dilithium dioxide

li2o2

437

K₂O₂

dipotassium dioxide

k2o2

438

B₂O₂

Diboron dioxide

b2o2

439

CO₃^--

carbonate

co3--

440

NO₃

Nitrogen trioxide

no3

441

SO₃^-

Sulfur trioxide anion

so3-

442

SO₃⁺

Sulfur trioxide cation

so3+

443

TeO₃

Tellurium trioxide

teo3

444

HCO₃^-

bicarbonate anion

hco3-

445

C₂H₂CO

cyclopropenone

c2h2co

446

HCCCHO

2-propynal

hcccho

447

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

448

H₂CS₃

thiocarbonic acid

h2cs3

449

C₂H₃NO

Nitrosoethylene

c2h3no

450

CH₃COO^-

acetate anion

ch3coo-

451

CH₃ONO

Methyl nitrite

ch3ono

452

H₃BO₃

Boric acid

h3bo3

453

C₃H₄O

2-Propyn-1-ol

c107197

454

C₃H₄O

allenol

c9000071

455

C₃H₄O

Cyclopropanone

cpone

456

C₃H₄O

Methylketene

c6004440

457

NH₂CONH₂⁺

Urea cation

urea+

458

NH₂CSNH₂

Thiourea

thiourea

459

C₂H₄O₂

1,3-dioxetane

c2h4o2

460

CH₃COOH

Acetic acid

ch3cooh

461

CH₃OCHO

methyl formate

ch3ocho

462

CHOCH₂OH

hydroxy acetaldehyde

haa

463

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

464

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

465

HCOOHH₂O

Formic acid water dimer

hcoohh2o

466

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

467

CH₃CONH₂

Acetamide

acetamide

468

C₃H₆O

Propylene oxide

prox

469

CH₃COCH₃

Acetone

acetone

470

C₃H₆S

Thietane

thietane

471

C₃H₆S

Thiirane, methyl-

methiirane

472

C₂H₆O₂

1,2-Ethanediol

ethdiol

473

CH₃OOCH₃

dimethylperoxide

dmp

474

CH₃SOCH₃

Dimethyl sulfoxide

dmso

475

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

476

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

477

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

478

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

479

C₃H₇SH

1-Propanethiol

prsh

480

CH₃CHSHCH₃

2-Propanethiol

isoprsh

481

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

482

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

483

Na₂F₂

Sodium Fluoride Dimer

na2f2

484

Na₂Cl₂

Disodium dichloride

na2cl2

485

C₂F₂

difluoroacetylene

c2f2

486

C₂Cl₂

dichloroacetylene

c2cl2

487

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

488

ClNO₂

Nitryl chloride

clno2

489

N₂F₂

(Z)-Difluorodiazene

n2f2_z

490

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

491

CCl₂O

Phosgene

cl2co

492

AlF₂Cl

Aluminum chloride difluoride

alclf2

493

AlFCl₂

Aluminum dichloride fluoride

alcl2f

494

AlCl₃

Aluminum trichloride

alcl3

495

AlBr₃

Aluminum Bromide

albr3

496

ClO₃

Chlorine trioxide

clo3

497

ClO₃^-

chlorate anion

clo3-

498

BrO₃^-

Bromate anion

bro3-

499

CF₃

Trifluoromethyl radical

cf3

500

CCl₃

Trichloromethyl radical

ccl3

501

CCl₃^-

Trichloromethyl anion

ccl3-

502

CCl₃⁺

Trichloromethyl cation

ccl3+

503

SiCl₃

trichlorosilyl radical

sicl3

504

SiCl₃⁺

trichlorosilyl cation

sicl3+

505

FSSF

Difluorodisulfane

fssf

506

S₂F₂

Thio-thionyl fluoride

s2f2

507

SOCl₂

thionyl chloride

socl2

508

SeOCl₂

selenium oxychloride

seocl2

509

NF₃⁺

Nitrogen trifluoride cation

nf3+

510

PF₃

Phosphorus trifluoride

pf3

511

PCl₃

Phosphorus trichloride

pcl3

512

SbF₃

Antimony Trifluoride

sbf3

513

SbCl₃

Antimony Trichloride

sbcl3

514

AsBr₃

Arsenic tribromide

asbr3

515

NI₃

Nitrogen triiodide

ni3

516

PI₃

Phosphorus triiodide

pi3

517

ClSSCl

Disulfur dichloride

s2cl2

518

BrF₃

Bromine trifluoride

brf3

519

IF₃

iodone trifluoride

if3

520

CHF₂Cl

difluorochloromethane

chf2cl

521

CHFCl₂

fluorodichloromethane

chfcl2

522

CHCl₃

Chloroform

chcl3

523

SiHCl₃

Trichlorosilane

sihcl3

524

CHF₂I

difluoroiodomethane

chf2i

525

CHFClI

fluorochloroiodomethane

chfcli

526

CHCl₂I

dichloroiodomethane

chcl2i

527

CHBr₃

bromoform

chbr3

528

CHI₃

Iodoform

chi3

529

C₂H₂F₂

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

c2h2f2e

530

C₂H₂F₂

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

c2h2f2z

531

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

532

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

533

CHClCHCl

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

chclchcle

534

CHClCHCl

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

chclchclz

535

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

536

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

537

CH₃COF

Acetyl fluoride

ch3cof

538

CH₃COCl

Acetyl Chloride

ch3cocl

539

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

540

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

541

CH₂CFCH₃

2-fluoropropene

2fpro

542

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

543

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

544

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

545

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

546

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

547

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

548

C₅H₅^-

cylopentadienyl anion

c5h5-

549

C₅H₆

1,3-Cyclopentadiene

c542927

550

C₅H₆

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

c78808

551

C₅H₆

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

c2004695

552

C₅H₆

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

c1574409

553

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

554

C₅H₆

Cyclopropylacetylene

c6746947

555

C₅H₇

1,3-pentadienyl radical

pdyl

556

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

557

C₅H₈

1,2-Pentadiene

c591957

558

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

559

C₅H₈

1,3-Pentadiene, (E)-

c2004708

560

C₅H₈

1,4-Pentadiene

c591935

561

C₅H₈

2,3-Pentadiene

c591968

562

C₅H₈

Cyclobutane, methylene-

c1120565

563

C₅H₈

Cyclopentene

c142290

564

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

565

C₅H₁₀

1-Butene, 2-methyl-

c563462

566

C₅H₁₀

2-Butene, 2-methyl-

c513359

567

C₅H₁₀

2-Pentene, (E)-

c646048

568

C₅H₁₀

2-Pentene, (Z)-

c627203

569

C₅H₁₀

Cyclopentane

c287923

570

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

571

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

572

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

573

C₅H₁₂

Butane, 2-methyl-

buta2

574

C₅H₁₂

Pentane

pentane

575

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

576

Si(CH₃)₄

tetramethylsilane

tms

577

N₂O₃

Dinitrogen trioxide

n2o3

578

C₃H₂N₂

Malononitrile

c3h2n2

579

C₂H₃N₃

1H-1,2,4-Triazole

c288880

580

C₃H₄N₂

1H-Pyrazole

1hpyraz

581

C₄H₅N

(E)-2-Butenenitrile

c627269

582

C₄H₅N

(Z)-2-Butenenitrile

c1190767

583

C₄H₅N

2H-pyrrole

pyrrole2

584

C₄H₅N

3H-pyrrole

pyrrole3

585

C₄H₅N

Cyclopropanecarbonitrile

c5500210

586

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

587

C₃H₆N₂

3-Aminopropionitrile

c151188

588

C₅H₈

Bicyclo[2.1.0]pentane

c185944

589

C₅H₈

Spiropentane

c157404

590

C₄H₉N

Cyclobutylamine

cbam

591

C₄H₉N

Pyrrolidine

pyrrolidine

592

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

593

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

594

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

595

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

596

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

597

C₃O₂⁺

Carbon suboxide cation

c3o2+

598

CaCO₃

Calcium Carbonate

caco3

599

PO₄^---

phosphate

po4---

600

SO₄^--

sulfate

so4--

601

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

602

H₂SO₄

Sulfuric acid

h2so4

603

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

604

CH₃NO₃

Methyl nitrate

ch3no3

605

C₄H₄O

Furan

furan

606

C₄H₄O⁺

Furan cation

furan+

607

C₄H₄S

Thiophene

furans

608

C₃H₄O₂

β–Propiolactone

beta

609

C₃H₄O₂

2-Propenoic acid

propenoic2

610

C₃H₄O₂

propanedial

611

C₃H₄O₂

propenalol

612

C₂H₄O₃

trioxolane124

triox

613

CH₂CHCONH₂

Acrylamide

c79061

614

CH₅N₃S

Hydrazinecarbothioamide

c79196

615

H₂NCH₂COOH

Glycine

glycine

616

C₄H₆O

cis-2-butenal

butenal2c

617

C₄H₆O

Cyclobutanone

cbutone

618

C₄H₆O

Furan, 2,3-dihydro-

furan23h

619

C₄H₆O

Furan, 2,5-dihydro-

furan25h

620

CH₂CHOCHCH₂

Vinyl ether

vinylether

621

CHOCHCHCH₃

2-Butenal

butenal2

622

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

623

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

624

C₂H₆N₂O

Urea, methyl-

c598505

625

C₃H₆O₂

1,3-Dioxolane

dioxolane

626

CH₃CH₂COOH

Propanoic Acid

propanoic

627

CH₃COOCH₃

methyl acetate

aame

628

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

629

C₃H₇NO

dimethylformamide

dmf

630

C₃H₇NO

Propanamide

propanam

631

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

632

C₄H₈O

Cyclobutanol

c2919235

633

C₄H₈O

Furan, tetrahydro-

thf

634

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

635

CH₃COCH₂CH₃

2-Butanone

buta2one

636

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

637

CHOCH₂CH₂CH₃

Butanal

butanal

638

C₃H₈O₂

1,3-Propanediol

c504632

639

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

640

C₃H₈O₂

Methane, dimethoxy-

c109875

641

C₃H₈O₂

Propylene glycol

c57556

642

C₃H₈S₂

1,3-Propanedithiol

c109808

643

C₄H₁₀O

1-Butanol

butanol1

644

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

645

C₄H₁₀O

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

butanol2

646

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

647

C₄H₁₀O

Ethoxy ethane

etoet

648

C₄H₁₀O

Propane, 2-methoxy-

c598538

649

C₄H₁₀O⁺

1-Butanol cation

butanol1+

650

C₂H₅SC₂H₅

Diethyl sulfide

etset

651

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

652

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

653

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

654

FNO₃

Fluorine nitrate

fno3

655

TiCl₄

Titanium tetrachloride

ticl4

656

ClO₄^-

perchlorate anion

clo4-

657

BF₄^-

tetrafluoroboron anion

bf4-

658

ClFO₃

Perchloryl fluoride

clfo3

659

SO₂Cl₂

Sulfuryl chloride

so2cl2

660

F₃NO

Nitrogen trifluoride oxide

f3no

661

F₃PO

Phosphoryl fluoride

pf3o

662

Cl₃PO

Phosphoryl chloride

pcl3o

663

CF₄

Carbon tetrafluoride

cf4

664

SiF₄

Silicon tetrafluoride

sif4

665

CFCl₃

Trichloromonofluoromethane

cfcl3

666

CCl₄

Carbon tetrachloride

ccl4

667

CCl₄⁺

Carbon tetrachloride cation

ccl4+

668

SiCl₄

Silane, tetrachloro-

sicl4

669

CF₃I

trifluoroiodomethane

cf3i

670

CCl₃I

trichloroiodomethane

ccl3i

671

CFClBrI

fluorochlorobromoiodomethane

cfclbri

672

CF₂I₂

difluorodiiodomethane

cf2i2

673

CCl₂I₂

dichlorodiiodomethane

ccl2i2

674

CBr₃I

tribromoiododmethane

cbr3i

675

GeBr₄

Germanium tetrabromide

gebr4

676

CI₄

tetraiodomethane

ci4

677

SiI₄

silicon tetraiodide

sii4

678

C₂HF₃

Trifluoroethylene

c2hf3

679

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

680

CHClCCl₂

Trichloroethylene

chclccl2

681

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

682

HSO₃F

Fluorosulfonic acid

hso3f

683

CHClCCHCl

1,3-dichloroallene

chclcchcl

684

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

685

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

686

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

687

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

688

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

689

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

690

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

691

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

692

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

693

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

694

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

695

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

696

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

697

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

698

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

699

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

700

CH₃CClCHCH₃

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

bute2cl2e

701

CH₃CClCHCH₃

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

bute2cl2z

702

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

703

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

704

C₄H₉F

1-fluorobutane

butaf1

705

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

706

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

707

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

708

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

709

XeF₄

Xenon tetrafluoride

xef4

710

C₆H₄

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

c6h4e

711

C₆H₄

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

c6h4z

712

C₆H₄

Benzyne

benzyne

713

C₆H₅

phenyl

714

C₆H₆

2,4-Hexadiyne

hexadiyne

715

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

716

C₆H₆⁺

Benzene cation

c6h6+

717

C₆H₈

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

c821078

718

C₆H₈

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

hexatri135

719

C₆H₈

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

hetr234c

720

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

721

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

722

C₆H₈

3-Methylenecyclopentene

c930267

723

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

724

C₆H₈

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

c30830207

725

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

726

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

727

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

728

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

729

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

730

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

731

C₆H₁₀

1-Hexyne

hexyne1

732

C₆H₁₀

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

hexdi24ee

733

C₆H₁₀

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

hexdi24ez

734

C₆H₁₀

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

hexdi24zz

735

C₆H₁₀

2-Hexyne

c764352

736

C₆H₁₀

cyclohexene

737

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

738

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

739

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

740

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

741

C₆H₁₂

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

dmcb12t

742

C₆H₁₂

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

dmcb13t

743

C₆H₁₂

(E)-2-Hexene

e2hexene

744

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

745

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

746

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

747

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

748

C₆H₁₂

3-methylenepentane

c760214

749

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

750

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

751

C₆H₁₂

Cyclohexane

cyclohexane

752

C₆H₁₂

Cyclopentane, methyl-

c96377

753

C₆H₁₂

Ethylcyclobutane

c4806615

754

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

755

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

756

C₆H₁₄

Hexane

hexane

757

C₆H₁₄

Pentane, 2-methyl-

penta2

758

C₆H₁₄

Pentane, 3-methyl-

penta3

759

C₄N₂

2-Butynedinitrile

c4n2

760

C₂H₂N₄

sym-tetrazine

ttz

761

C₃H₃N₃

1,3,5-Triazine

triazine135

762

CH₃N₅

5-Aminotetrazole

c4418615

763

C₄H₄N₂

1,3-Diazine

diazine13

764

C₄H₄N₂

Pyrazine

pyrazine

765

C₄H₄N₂

Pyridazine

pyridazine

766

C₄H₄N₂

Succinonitrile

c110612

767

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

768

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

769

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

770

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

771

C₅H₅N

E-2,4-pentadienenitrile

bdcn

772

C₅H₅N

Pyridine

pyridine

773

B₃N₃H₆

borazine

774

C₆H₆

Fulvene

fulvene

775

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

776

C₅H₇N

(E)-2-Pentenenitrile

c26294984

777

C₅H₇N

(E)-3-Pentenenitrile

c16529661

778

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

779

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

780

C₅H₇N

Cyclobutanecarbonitrile

c4426113

781

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

782

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

783

C₅H₉N

Pentanenitrile

c110598

784

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

785

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

786

C₅H₁₁N

Cyclopentanamine

cypentam

787

C₅H₁₁N

Piperidine

piper

788

C₄H₁₂N₂

1,2-Butanediamine

c4426486

789

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

790

Li₂CO₃

Lithium Carbonate

li2co3

791

C₂O₄^--

oxalate anion

c2o4

792

N₂O₄

Dinitrogen tetroxide

n2o4

793

C₂H₃NO₃

Oxamic acid

oxamic

794

C₄H₄O₂

2(5H)-Furanone

furanone

795

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

796

C₂H₄N₂O₂

Oxalamide

oxalamide

797

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

798

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

799

C₂H₄O₄

Formic acid dimer

fadimer

800

C₄H₅NO

3-Methylisoxazole

isox3m

801

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

802

C₄H₅NS

4-Methylthiazole

c693958

803

C₅H₆S

Thiophene, 2-methyl-

c554143

804

C₅H₆S

Thiophene, 3-methyl-

c616444

805

C₄H₆O₂

2,3-Butanedione

c431038

806

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

807

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

808

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

809

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

810

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

811

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

812

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

813

C₄H₆OS

Vinyl sulfoxide

c1115157

814

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

815

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

816

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

817

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

818

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

819

C₄H₇NO

2-Pyrrolidinone

c616455

820

C₄H₇NO

Methacrylamide

c79390

821

C₄H₇NO

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

c1120645

822

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

823

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

824

CH₃CH(NH₂)COOH

Alanine

alanine

825

CH₃NHCH₂COOH

Sarcosine

sarcosine

826

NH₂CH₂CH₂COOH

β–alanine

betaalanine

827

NH₂COOC₂H₅

Urethane

urethane

828

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

829

C₅H₈O

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

c1487156

830

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

831

NH₂CONHC₂H₅

Urea, ethyl-

c625525

832

C₄H₈O₂

1,3-Dioxane

dioxan13

833

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

834

C₄H₈O₂

1,4-Dioxane

dioxan14

835

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

836

C₄H₈OS

s-Ethyl thioacetate

c625605

837

C₃H₈O₃

1,2,3-Propanetriol

glycerin

838

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

839

C₄H₉NO

Butanamide

c541355

840

C₄H₉NO

Propanamide, 2-methyl-

c563837

841

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

842

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

843

C₅H₁₀O

2-methylbutyraldehyde

2meba

844

C₅H₁₀O

2-Pentanone

mpk

845

C₅H₁₀O

Cyclopentanol

c96413

846

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

847

C₅H₁₀O

Pentanal

pal

848

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

849

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

850

C₅H₁₀S

Cyclopentanethiol

c1679078

851

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

852

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

853

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

854

C₄H₁₀O₂

1,3-Butanediol

budiol13

855

C₄H₁₀O₂

1,4-Butanediol

budiol14

856

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

857

C₄H₁₀OS

Diethyl sulfoxide

c70291

858

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

859

C₄H₁₁NO

Diethylhydroxylamine

c3710847

860

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

861

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

862

C₅H₁₂O

1-Pentanol

pentanol1

863

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

864

C₅H₁₂O

2-Pentanol

peol2

865

C₅H₁₂O

3-Pentanol

pentan3ol

866

C₅H₁₂O

Butane, 1-methoxy-

meobu

867

C₅H₁₂O

Propane, 1-ethoxy-

proet

868

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

869

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

870

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

871

C₅H₁₂S

1-Pentanethiol

c110667

872

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

873

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

874

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

875

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

876

C₅H₁₂S

Ethyl propyl sulfide

c4110503

877

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

878

C₅H₁₂S

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

c6163640

879

CF₃CN

Acetonitrile, trifluoro-

cf3cn

880

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

881

B₂F₄

Diboron tetrafluoride

b2f4

882

C₂F₄

Tetrafluoroethylene

c2f4

883

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

884

C₂FCl₃

fluorotrichloroethene

c2fcl3

885

C₂Cl₄

Tetrachloroethylene

c2cl4

886

PF₅

Phosphorus pentafluoride

pf5

887

PCl₅

Phosphorus pentachloride

pcl5

888

SbCl₅

Antimony pentachloride

sbcl5

889

BrF₅

bromine pentafluoride

brf5

890

ClF₅

chlorinepentafluoride

clf5

891

IF₅

pentafluoroiodine

if5

892

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

893

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

894

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

895

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

896

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

897

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

898

C₄H₈Cl₂

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

c2211678

899

C₄H₈Cl₂

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

c4028562

900

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

901

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

902

C₆H₅CH₂

benzyl radical

benzyl

903

C₆H₅CH₃

toluene

904

C₇H₈

cycloheptatriene

cht

905

C₇H₈

Norbornadiene

norbor

906

C₇H₈

Quadricyclane

qucy

907

C₇H₁₂

Norbornane

nor

908

C₇H₁₄

cycloheptane

c7h14

909

C₇H₁₆

2-methylhexane

2mhex

910

C₇H₁₆

3-methylhexane

hex3m

911

C₇H₁₆

heptane

912

C₆H₇N

2-Methylpyridine

913

C₆H₅NH₂

aniline

914

C₆H₁₃N

2-Methylpiperidine

pip2m

915

C₆H₁₃N

cyclohexanamine

cham

916

C₆H₁₅N

triethylamine

tea

917

N₂O₅

Dinitrogen pentoxide

n2o5

918

C₄H₂O₃

Maleic Anhydride

malan

919

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

920

C₅H₄O₂

furfural

921

C₆H₅O

phenoxy radical

phenoxy

922

C₅H₅NO

2(1H)-Pyridinone

c72762006

923

C₅H₅NO

2(3H)-Pyridinone

c9000048

924

C₅H₅NO

2(5H)-Pyridinone

c9000037

925

C₅H₅NO

2-Pyridinol

c109104

926

C₅H₅NO

3(2H)-Pyridinone

c9000004

927

C₅H₅NO

3(4H)-Pyridinone

c9000026

928

C₅H₅NO

3(6H)-Pyridinone

c9000015

929

C₅H₅NO

3-Pyridinol

c109002

930

C₅H₅NO

4(1H)-Pryidinone

c9000060

931

C₅H₅NO

4(3H)-Pryidinone

c9000059

932

C₅H₅NO

4-Pyridinol

c626642

933

C₆H₅OH

phenol

934

C₆H₆O

2,4-Cyclohexadienone

c24599573

935

C₆H₅SH

Benzenethiol

phsh

936

HO₂CCHNH₂CH₂OH

Serine

serine

937

C₄H₈O₂S

Sulfolane

sulfolane

938

CH(C₂H₃)₃

trivinyl methane

tvm

939

C₆H₁₀O

cyclohexanone

chexo

940

C₆H₁₂O

hexanal

c6h12o

941

C₃H₇OC₃H₇

di-n-propyl ether

propr

942

CF₃COCl

trifluoroacetyl chloride

cf3cocl

943

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

944

CF₃CHCl₂

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

cf3chcl2

945

CHCl₂CClF₂

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

chcl2cclf2

946

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

947

C₆H₅F

Fluorobenzene

bzf

948

C₆H₅Cl

chlorobenzene

bzcl

949

C₆H₅Br

bromobenzene

bzbr

950

C₆H₅CCH

phenylacetylene

phac

951

C₈H₆

benzocyclobutadiene

bcbd

952

C₈H₆

Pentalene

pentalene

953

C₆H₅CHCH₂

Styrene

styrene

954

C₈H₈

cubane

955

C₈H₈

cyclooctatetraene

cot

956

C₆H₅CH₂CH₃

Ethylbenzene

etbz

957

CH₃C₆H₄CH₃

meta-xylene

mxylene

958

CH₃C₆H₄CH₃

paraxylene

pxylene

959

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

960

C₈H₁₆

cyclooctane

cyclooct

961

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

962

C₈H₁₈

Octane

c8h18

963

C₆H₅CN

phenyl cyanide

phcn

964

C₆H₁₂N₂

Triethylenediamine

ted

965

C₄O₄^--

squarate dianion

c4o4--

966

S₈

Octasulfur

967

C₆H₄O₂

parabenzoquinone

pbq

968

C₄H₄N₂O₂

Uracil

uracil

969

C₆H₅OCH₃

Anisole

anisole

970

C₅H₉NO₂

Proline

proline

971

C₆H₁₂O₂

Methyl pivalate

c598981

972

C₆H₁₂O₂

Hexanoic acid

hexa

973

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

974

CF₂ClCFCl₂

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

cf2clcfcl2

975

CF₃CCl₃

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

cf3ccl3

976

C₂F₆

hexafluoroethane

c2f6

977

IF₇

Iodine heptafluoride

if7

978

C₆H₄F₂

metadifluorobenzene

mdfb

979

C₆H₄F₂

orthodifluorobenzene

odfb

980

C₆H₄F₂

1,4-difluorobenzene

pdfb

981

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

982

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

983

C₉H₈

Indene

indene

984

C₉H₈

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

snt

985

C₉H₁₂

n-propyl benzene

prbz

986

C₅H₄N₄

purine

987

C₈H₇N

Indole

indole

988

C₃H₃N₃O₃

cyanuric acid

cyanuric

989

C₆H₅NO₂

Nitrobenzene

c6h5no2

990

C₆H₅COOH

benzoic acid

benzo

991

CH₃COC₆H₅

acetophenone

acph

992

C₁₀H₈

Azulene

azu

993

C₁₀H₁₆

adamantane

994

C₆N₄

Tetracyanoethylene

tcne

995

C₁₀H₂₂

Decane

decane

996

C₄F₆

perfluorobutadiene

c4f6

997

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

998

C₃F₈

perfluoropropane

c3f8

999

Fe(CO)₅

Iron pentacarbonyl

ipc

1000

Fe(C₅H₅)₂

ferrocene

fecp2

1001

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1002

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1003

C₁₂H₈

Acenaphthylene

acenaph

1004

C₁₂H₁₀

biphenyl

1005

C₁₂H₁₀

Heptalene

heptalene

1006

C₆H₁₂O₆

Inositol

inositol

1007

C₆F₆

hexafluorobenzene

c6f6

1008

C₁₃H₁₀

Fluorene

fluorene

1009

C₁₄H₁₀

Anthracene

anth

1010

C₁₄H₁₀

Phenanthrene

phenanthrene

1011

C₁₄H₁₄

Bibenzyl

bibenzyl

1012

C₁₂H₁₀N₂

azobenzene

1013

C₆H₅COC₆H₅

benzophenone

1014

C₁₆H₁₀

Pyrene

pyrene

1015

C₁₈H₁₂

Tetracene

tetracene

1016

C₁₉H₁₆

Triphenylmethane

tpm

1017

C₂₄H₁₂

Coronene

coronene

1018

C₆₀

Buckminsterfullerene

c60

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