CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T)=FULL /cc-pVDZ

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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	B	Boron atom	²P	K_h
42	B	Boron atom	⁴P	K_h
43	B^-	Boron atom anion	³P	K_h
44	B⁺	Boron atom cation	¹S	K_h
45	Al	Aluminum atom	²P	K_h
46	Al^-	Aluminum atom anion	³P	K_h
47	Al⁺	Aluminum atom cation	¹S	K_h
48	Sc	Scandium atom	²D	K_h
49	Sc⁺	Scandium cation	³D	K_h
50	Ga	Gallium atom	²P
51	Ga^-	Gallium atom anion	³P	O_h
52	Ga⁺	Gallium atom cation	¹S
53	BH	Boron monohydride	¹Σ	C_∞v
54	BH	Boron monohydride	³Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	ScH	Scandium monohydride	¹Σ	C_∞v
57	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
58	GaH	Gallium monohydride	¹Σ	C_∞v
59	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
60	BH₂^-	boron dihydride anion	³B₁	C_2v
61	BH₂^-	boron dihydride anion	¹A₁	C_2v
62	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
63	BH₃	boron trihydride	¹A₁^'	D_3h
64	BH₃⁺	boron trihydride cation	²B₂	C_2v
65	BH₃⁺	boron trihydride cation		C_2v
66	AlH₃	aluminum trihydride	¹A₁^'	D_3h
67	AlH₃^-	aluminum trihydride anion		C_3v
68	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
69	ScH₃	Scandium trihydride	¹A₁^'	D_3h
70	ScH₃	Scandium trihydride	¹A₁	C_3v
71	GaH₃	Gallium trihydride	¹A₁^'	D_3h
72	BH₄	borohydride	²B₂	C_2v
73	BH₄^-	borohydride anion	¹A₁	T_d
74	C	Carbon atom	³P₀	K_h
75	C	Carbon atom	³P₁	K_h
76	C^-	Carbon atom anion	⁴S	K_h
77	C^-	Carbon atom anion	²D	K_h
78	C⁺	Carbon atom cation	²P	K_h
79	Si	Silicon atom	³P	K_h
80	Si	Silicon atom	¹S	K_h
81	Si^-	Silicon atom anion	⁴S	K_h
82	Si⁺	Silicon atom cation	²P	K_h
83	Ge	Germanium atom	³P	K_h
84	Ge^-	Germanium anion	⁴S	K_h
85	Ge⁺	Germanium cation	²P	K_h
86	CH	Methylidyne	²Π_1/2	C_∞v
87	SiH	Silylidyne	²Π	C_∞v
88	SiH^-	silicon monohydride anion	³Σ	C_∞v
89	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
90	GeH	germylidene	²Π	C_∞v
91	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
92	CH₂	Methylene	³B₁	C_2v
93	CH₂	Methylene	³Σ_G	D_∞h
94	CH₂	Methylene	¹A₁	C_2v
95	CH₂^-	methylene anion	²B₁	C_2v
96	CH₂⁺	methylene cation	²A₁	C_2v
97	CH₂⁺	methylene cation	²Π	D_∞h
98	SiH₂	silicon dihydride	¹A₁	C_2v
99	SiH₂	silicon dihydride	³B₁	C_2v
100	GeH₂	germylene	¹A₁	C_2v
101	GeH₂^-	germylene anion	²B₁	C_2v
102	CH₃	Methyl radical	²A₁	D_3h
103	CH₃^-	methyl anion	¹A₁	C_3v
104	CH₃⁺	methyl cation	¹A₁^'	D_3h
105	SiH₃	Silyl radical	²A₁	C_3v
106	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
107	GeH₃	Germyl radical	²A₁	C_3v
108	GeH₃⁺	germyl cation	¹A₁^'	D_3h
109	CD₄	methane-d4	¹A₁	T_d
110	CH₂D₂	methane-d2	¹A₁	C_2v
111	CH₃D	methane-d	¹A₁	C_3v
112	CH₄	Methane	¹A₁	T_d
113	CH₄^-	Methane anion	²A₁	T_d
114	CH₄^-	Methane anion	²A₁	C_3v
115	CH₄⁺	Methane cation	²B₁	C_2v
116	CH₄⁺	Methane cation	²T₂	T_d
117	CH₄⁺	Methane cation	²B₂	D_2d
118	CHD₃	methane-d3	¹A₁	C_3v
119	SiH₂D₂	silane-d2
120	SiH₄	Silane	¹A₁	T_d
121	GeH₄	Germane	¹A₁	T_d
122	SiH₅⁺	Silane, protonated
123	N	Nitrogen atom	⁴S	K_h
124	N^-	Nitrogen atom anion	³S	K_h
125	N⁺	Nitrogen atom cation	³P	K_h
126	P	Phosphorus atom	⁴S	K_h
127	P^-	Phosphorus atom anion	³P	K_h
128	P⁺	Phosphorus atom cation	³P	K_h
129	V	Vanadium atom	⁴F	K_h
130	V⁺	Vanadium atom cation	⁵D	K_h
131	As	Arsenic atomic	⁴S	K_h
132	As^-	Arsenic anion	³P	K_h
133	As⁺	Arsenic cation	³P	K_h
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	AsH	Arsenic monohydride	³Σ	C_∞v
136	AsH	Arsenic monohydride	¹Σ	C_∞v
137	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
138	NH₂	Amino radical	²B₁	C_2v
139	NH₂⁺	Amino cation	³B₁	C_2v
140	NH₂⁺	Amino cation	¹A₁	C_2v
141	AsH₂	Arsenic dihydride	²A₁	C_2v
142	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
143	NH₃	Ammonia	¹A₁	C_3v
144	NH₃^-	Ammonia anion	²A₁	C_3v
145	NH₃⁺	ammonia cation	²A₂^"	D_3h
146	PH₃	Phosphine	¹A₁	C_3v
147	PH₃⁺	Phosphine cation	²A₁	C_3v
148	AsH₃	Arsine	¹A₁	C_3v
149	AsH₃⁺	Arsine cation	²A₁	C_3v
150	AsH₄⁺	Arsonium
151	NH₄	Ammonium radical
152	NH₄⁺	ammonium cation	¹A₁	T_d
153	PH₄	Phosphoranyl radical
154	PH₄⁺	phosphonium cation
155	O	Oxygen atom	³S	K_h
156	O^-	Oxygen atom anion	²P	K_h
157	O⁺	Oxygen atom cation	⁴S	K_h
158	S	Sulfur atom	³P	K_h
159	S	Sulfur atom
160	S^-	Sulfur atom anion	²P	K_h
161	S⁺	Sulfur atom cation	⁴S	K_h
162	Se	Selenium atom	³P	K_h
163	Se^-	Selenium atom anion	²P	K_h
164	Se⁺	Selenium atom cation	⁴S	K_h
165	OH	Hydroxyl radical	²Π	C_∞v
166	OH^-	hydroxide anion	¹Σ	C_∞v
167	OH⁺	hydoxyl cation	³Σ	C_∞v
168	HS	Mercapto radical	²Π	C_∞v
169	HS^-	mercapto anion	¹Σ	C_∞v
170	HS⁺	sulfur monohydride cation	³Σ	C_∞v
171	CrH	Chromium hydride	⁶Σ	C_∞v
172	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
173	HSe	Selenium monohydride	²Π	C_∞v
174	HSe^-	selenium monohydride anion	¹Σ	C_∞v
175	HSe⁺	selenium monohydride cation	³Σ	C_∞v
176	H₂O	Water	¹A₁	C_2v
177	H₂O^-	water anion	²A₁	C_2v
178	H₂O^-	water anion	²A^'	C_s
179	H₂O⁺	water cation	²B₁	C_2v
180	HDO	Water-d1	¹A₁	C_2v
181	H₂S	Hydrogen sulfide	¹A₁	C_2v
182	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
183	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
184	H₂Se	Hydrogen selenide	¹A₁	C_2v
185	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
186	H₃O⁺	hydronium cation	¹A₁	C_3v
187	H₃S⁺	Sulfonium cation	¹A₁	C_3v
188	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
189	F	Fluorine atom	²P	K_h
190	F^-	Fluorine atom anion	¹S	K_h
191	F⁺	Fluorine atom cation	³S	K_h
192	F⁺	Fluorine atom cation	¹D	K_h
193	Cl	Chlorine atom	²P	K_h
194	Cl^-	Chlorine atom anion	¹S	K_h
195	Cl⁺	Chlorine atom cation	³P	K_h
196	Cl⁺	Chlorine atom cation	¹D	K_h
197	Br	Bromine atom	²P	K_h
198	Br^-	Bromine atom anion	¹S	K_h
199	Br⁺	Bromine atom cation	³P	K_h
200	DF	Hydrofluoric acid-d	¹Σ	C_∞v
201	HF	Hydrogen fluoride	¹Σ	C_∞v
202	HF^-	hydrogen fluoride anion	²Σ	C_∞v
203	HF⁺	hydrogen fluoride cation	²Π	C_∞v
204	HCl	Hydrogen chloride	¹Σ	C_∞v
205	HCl^-	hydrogen chloride anion	²Σ	C_∞v
206	HCl⁺	hydrogen chloride cation	²Π	C_∞v
207	HBr	hydrogen bromide	¹Σ	C_∞v
208	HBr^-	hydrogen bromide anion	²Σ	C_∞v
209	HBr⁺	hydrogen bromide cation	²Π	C_∞v
210	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
211	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
212	Ne	Neon atom	¹S	K_h
213	Ne	Neon atom
214	Ne^-	Neon atom anion	²S	K_h
215	Ne⁺	Neon atom cation	²P	K_h
216	Ar	Argon atom	¹S	K_h
217	Ar^-	Argon atom anion	²S	K_h
218	Ar⁺	Argon atom cation	²P	K_h
219	Kr	Krypton atom	¹S	K_h
220	Kr⁺	Krypton cation	²P	K_h
221	HeLi⁺	Helium Lithium cation
222	NeH	neon hydrogen	²Σ	C_∞v
223	ArH⁺	Argon hydride cation	¹Σ	C_∞v
224	KrH⁺	Protonated Krypton	¹Σ	C_∞v
225	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
226	Li₂	Lithium diatomic	¹Σ_g	D_∞v
227	NaLi	lithium sodium	¹Σ	C_∞v
228	Na₂	Sodium diatomic	¹Σ_g	D_∞h
229	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
230	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
231	LiBe	Lithium Beryllium	²Σ	C_∞v
232	LiMg	Lithium magnesium	²Σ	C_∞v
233	NaBe	Sodium Beryllium	²Σ	C_∞v
234	NaMg	Sodium Magnesium	²Σ	C_∞v
235	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
236	Be₂	Beryllium diatomic	³Π_g	D_∞h
237	BeMg	Beryllium Magnesium	¹Σ	C_∞v
238	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
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	³Σ_g^-
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	²B₃	D₂
303	Si₂H₄	Disilene
304	Si₂H₄	Disilene
305	Si₂H₄	Disilene
306	CH₃BH₂	methylborane	¹A^'	C_s
307	C₂H₅	Ethyl radical	²A^'	C_s
308	C₂H₅^-	Ethyl anion	¹A^'	C_s
309	C₂H₆	Ethane	¹A_1g	D_3d
310	C₂H₆	Ethane	¹A₁^'	D_3h
311	C₂H₆⁺	ethane cation	²B_g	C_2h
312	Si₂H₆	disilane	¹E_u	D_3d
313	GeH₃CH₃	methyl germane	¹A₁	C_3v
314	C₂H₇⁺	Ethane, protonated	¹A	C₂
315	LiN	Lithium Nitride	³Σ	C_∞v
316	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
317	LiP	Lithium monophosphide
318	LiP	Lithium monophosphide
319	BeN	Beryllium mononitride	⁴Σ	C_∞v
320	BeN	Beryllium mononitride	²Π	C_∞v
321	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
322	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
323	MgN	Magnesium Nitride
324	MgN	Magnesium Nitride
325	BN^-	boron nitride anion	²Σ	C_∞v
326	BP	Boron monophosphide	³Π	C_∞v
327	BP	Boron monophosphide	¹Σ	C_∞v
328	AlP	Aluminum monophosphide	³Σ	C_∞v
329	AlP	Aluminum monophosphide	³Π	C_∞v
330	AlP	Aluminum monophosphide	¹Σ	C_∞v
331	GaN	Gallium mononitride	³Π	C_∞v
332	GaN	Gallium mononitride	¹Σ	C_∞v
333	GaP	Gallium monophosphide	³Σ	C_∞v
334	GaP	Gallium monophosphide	¹Σ	C_∞v
335	GaAs	Gallium arsenide	³Π
336	GaAs	Gallium arsenide	¹Σ
337	BN	boron nitride	³Π	C_∞v
338	BN	boron nitride	¹Σ	C_∞v
339	AlN	Aluminum nitride	³Π_i	C_∞v
340	CN	Cyano radical	²Σ	C_∞v
341	CN^-	cyanide anion	¹Σ	C_∞v
342	SiP	Silicon monophosphide	²Π	C_∞v
343	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
344	N₂	Nitrogen diatomic
345	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
346	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
347	PN	Phosphorus mononitride	¹Σ	C_∞v
348	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
349	AsN	Arsenic mononitride	¹Σ	C_∞v
350	AsP	Arsenic monophosphide	¹Σ	C_∞v
351	As₂	Arsenic diatomic	¹Σ_g	D_∞h
352	HCN	Hydrogen cyanide	¹Σ	C_∞v
353	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
354	HNC⁺	hydrogen isocyanide cation
355	HCP⁺	Phosphaethyne cation
356	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
357	LiNH₂	lithium amide
358	HBNH	Boranimine	¹Σ	C_∞v
359	CNH₂	Aminomethylidyne radical	²B₂	C_2v
360	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
361	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
362	HCNH	methyleneazane	²A^'	CS cis
363	HCNH	methyleneazane	²A^'	CS trans
364	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
365	H₂NN	Isodiazene
366	N₂H₂	(E)-diazene	¹A_g	C_2h
367	N₂H₂	(Z)-Diazene	¹A₁	C_2v
368	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
369	CH₂NH	Methanimine	¹A^'	C_s
370	CH₂NH⁺	Methanimine cation
371	CHNH₂	aminomethylene
372	CHNH₂⁺	Aminocarbene cation
373	CH₂PH	Phosphaethene	¹A^'	C_s
374	BH₂NH₂	Boranamine
375	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
376	N₂H₄	Hydrazine	¹A	C₂
377	N₂H₄⁺	hydrazine cation	²A_G	C_2h
378	CH₃NH₂	methyl amine	¹A^'	C_s
379	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
380	SiH₃NH₂	Silane, amino
381	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
382	BH₃PH₃	borane phosphine
383	BH₃NH₃	borane ammonia	¹A₁	C_3v
384	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
385	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
386	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
387	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
388	N₂H₇⁺	ammonia ammonium dimer
389	LiO	lithium oxide	²Σ	C_∞v
390	LiS	Lithium monosulfide	²Π	C_∞v
391	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
392	NaO	sodium monoxide	²Σ	C_∞v
393	NaS	Sodium sulfide	²Π	C_∞v
394	LiSe	Lithium monoselenide
395	BeO	beryllium oxide	¹Σ	C_∞v
396	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
397	MgO	magnesium oxide	¹Σ⁺	C_∞v
398	CaO	Calcium monoxide	¹Σ	C_∞v
399	CaS	Calcium sulfide	¹Σ	C_∞v
400	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
401	BO	boron monoxide	²Σ	C_∞v
402	ScO	Scandium monoxide	²Σ	C_∞v
403	GaO	Gallium monoxide	²Σ	C_∞v
404	GaS	Gallium monosulfide
405	CO	Carbon monoxide	¹Σ	C_∞v
406	CO	Carbon monoxide	³Π	C_∞v
407	CO^-	carbon monoxide anion	²Π	C_∞v
408	CO⁺	carbon monoxide cation	²Σ	C_∞v
409	SiO	Silicon monoxide	¹Σ	C_∞v
410	SiS	silicon monosulfide	¹Σ	C_∞v
411	TiO	Titanium monoxide	³Δ	C_∞v
412	CSe	Carbon monoselenide	¹Σ	C_∞v
413	GeO	Germanium monoxide	¹Σ	C_∞v
414	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
415	GeS	Germanium monosulfide	¹Σ	C_∞v
416	SiSe	Silicon Monoselenide
417	SiSe⁺	Silicon Monoselenide cation
418	GeSe	Germanium monoselenide
419	NO	Nitric oxide	²Π	C_∞v
420	NO^-	nitric oxide anion	³Σ	C_∞v
421	NO⁺	nitric oxide cation	¹Σ	C_∞v
422	NS	Mononitrogen monosulfide	²Π	C_∞v
423	NS^-	nitrogen sulfide anion	³Σ	C_∞v
424	PO	Phosphorus monoxide	²Π	C_∞v
425	PS	phosphorus sulfide	²Σ	C_∞v
426	VO	Vanadium monoxide	⁴Σ^-
427	AsO	Arsenic monoxide	²Π	C_∞v
428	NSe	Nitrogen monoselenide	²Π	C_∞v
429	AsS	Arsenic monosulfide	²Π	C_∞v
430	PSe	Phosphorus monoselenide	²Π	C_∞v
431	AsSe	Arsenic monoselenide	²Π	C_∞v
432	O₂	Oxygen diatomic	³Σ_g	D_∞h
433	O₂	Oxygen diatomic	¹Δ_g	D_∞h
434	O₂^-	oxygen diatomic anion	²Π	D_∞h
435	O₂^--	dioxygen dianion
436	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
437	SO	Sulfur monoxide	³Σ	C_∞v
438	SO	Sulfur monoxide	¹Σ	C_∞v
439	SO⁺	sulfur monoxide cation	²Π	C_∞v
440	S₂	Sulfur diatomic	³Σ_g	D_∞h
441	SeO	Selenium monoxide	³Σ	C_∞v
442	SeS	Selenium monosulfide	³Σ	C_∞v
443	Se₂	Selenium diatomic	³Σ_g	D_∞h
444	LiOH	lithium hydroxide	¹Σ	C_∞v
445	BeOH	beryllium monohydroxide	²A^'	C_s
446	BeOH	beryllium monohydroxide	²Σ	C_∞v
447	HBO	Boron hydride oxide	¹Σ	C_∞v
448	HBS	hydrogen boron sulfide	¹Σ	C_∞v
449	COH	Hydroxymethylidyne
450	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
451	HCO	Formyl radical	²A^'	C_s
452	HCO^-	formyl anion	¹A^'	C_s
453	HCO⁺	Formyl cation	¹Σ	C_∞v
454	HNO	Nitrosyl hydride	¹A^'	C_s
455	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
456	NOH	Hydroxyimidogen	³A^"	C_s
457	NOH⁺	O-protonated nitric oxide	²A^'	C_s
458	HNS	Sulfur imide	¹A^'	C_s
459	HNS^-	Sulfur imide anion	²A	C_s
460	HO₂	Hydroperoxy radical	²A^"	C_s
461	HO₂⁺	Hydroperoxy cation	³A^"	C_s
462	HSO⁺	Sulfur Monoxide, S-protonated
463	SOH	Sulfur Hydroxide
464	SOH⁺	Sulfur Monoxide, protonated
465	HS₂	Thiosulfeno radical	²A^"	C_s
466	H₂CO	Formaldehyde	¹A₁	C_2v
467	H₂CO^-	formaldehyde anion	²A^'	C_s
468	H₂CO^-	formaldehyde anion
469	H₂CO⁺	formaldehyde cation	²B₂	C_2v
470	HOCH	hydroxycarbene	¹A^'	CS trans
471	HOCH	hydroxycarbene	¹A^'	CS cis
472	H₂CS	Thioformaldehyde	¹A₁	C_2v
473	H₂CS^-	thioformaldehyde anion
474	H₂CS^-	thioformaldehyde anion
475	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
476	H₂CSe	Selenoformaldehyde
477	H₂NO	nitroxide	²B₁	C_2v
478	H₂NO	nitroxide	²A^'	C_s
479	H₂O₂	Hydrogen peroxide	¹A	C₂
480	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
481	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
482	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
483	H₂OO	water oxide
484	HOSH	hydrogen thioperoxide
485	H₂S₂	Disulfane	¹A	C₂
486	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
487	H₂Se₂	hydrogen diselenide
488	CH₂OH	Hydroxymethyl radical	²A	C₁
489	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
490	CH₃O^-	methoxy anion	¹A₁	C_3v
491	CH₃O⁺	Methoxy cation	³A₁	C_3v
492	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
493	NH₂OH	hydroxylamine	¹A^'	C_s
494	NH₂OH⁺	Hydroxylamine cation
495	NH₃O	Ammonia Oxide	¹A₁	C_3v
496	H₂POH	Phosphinous acid	¹A₁^'	CS trans
497	H₂POH	Phosphinous acid	¹A₁^'	CS cis
498	H₃PO	Phosphine oxide	¹A₁	C_3v
499	NH₂SH	Thiohydroxylamine
500	NH₂SH	Thiohydroxylamine

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

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

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

100

GeH₂

germylene

¹A₁

C_2v

101

GeH₂^-

germylene anion

²B₁

C_2v

102

CH₃

Methyl radical

²A₁

D_3h

103

CH₃^-

methyl anion

¹A₁

C_3v

104

CH₃⁺

methyl cation

¹A₁^'

D_3h

105

SiH₃

Silyl radical

²A₁

C_3v

106

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

107

GeH₃

Germyl radical

²A₁

C_3v

108

GeH₃⁺

germyl cation

¹A₁^'

D_3h

109

CD₄

methane-d4

¹A₁

T_d

110

CH₂D₂

methane-d2

¹A₁

C_2v

111

CH₃D

methane-d

¹A₁

C_3v

112

CH₄

Methane

¹A₁

T_d

113

CH₄^-

Methane anion

²A₁

T_d

114

CH₄^-

Methane anion

²A₁

C_3v

115

CH₄⁺

Methane cation

²B₁

C_2v

116

CH₄⁺

Methane cation

²T₂

T_d

117

CH₄⁺

Methane cation

²B₂

D_2d

118

CHD₃

methane-d3

¹A₁

C_3v

119

SiH₂D₂

silane-d2

120

SiH₄

Silane

¹A₁

T_d

121

GeH₄

Germane

¹A₁

T_d

122

SiH₅⁺

Silane, protonated

123

Nitrogen atom

⁴S

K_h

124

N^-

Nitrogen atom anion

³S

K_h

125

N⁺

Nitrogen atom cation

³P

K_h

126

Phosphorus atom

⁴S

K_h

127

P^-

Phosphorus atom anion

³P

K_h

128

P⁺

Phosphorus atom cation

³P

K_h

129

Vanadium atom

⁴F

K_h

130

V⁺

Vanadium atom cation

⁵D

K_h

131

Arsenic atomic

⁴S

K_h

132

As^-

Arsenic anion

³P

K_h

133

As⁺

Arsenic cation

³P

K_h

134

phosphorus monohydride

³Σ^-

C_∞v

135

AsH

Arsenic monohydride

³Σ

C_∞v

136

AsH

Arsenic monohydride

¹Σ

C_∞v

137

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

138

NH₂

Amino radical

²B₁

C_2v

139

NH₂⁺

Amino cation

³B₁

C_2v

140

NH₂⁺

Amino cation

¹A₁

C_2v

141

AsH₂

Arsenic dihydride

²A₁

C_2v

142

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

143

NH₃

Ammonia

¹A₁

C_3v

144

NH₃^-

Ammonia anion

²A₁

C_3v

145

NH₃⁺

ammonia cation

²A₂^"

D_3h

146

PH₃

Phosphine

¹A₁

C_3v

147

PH₃⁺

Phosphine cation

²A₁

C_3v

148

AsH₃

Arsine

¹A₁

C_3v

149

AsH₃⁺

Arsine cation

²A₁

C_3v

150

AsH₄⁺

Arsonium

151

NH₄

Ammonium radical

152

NH₄⁺

ammonium cation

¹A₁

T_d

153

PH₄

Phosphoranyl radical

154

PH₄⁺

phosphonium cation

155

Oxygen atom

³S

K_h

156

O^-

Oxygen atom anion

²P

K_h

157

O⁺

Oxygen atom cation

⁴S

K_h

158

Sulfur atom

³P

K_h

159

Sulfur atom

160

S^-

Sulfur atom anion

²P

K_h

161

S⁺

Sulfur atom cation

⁴S

K_h

162

Selenium atom

³P

K_h

163

Se^-

Selenium atom anion

²P

K_h

164

Se⁺

Selenium atom cation

⁴S

K_h

165

Hydroxyl radical

²Π

C_∞v

166

OH^-

hydroxide anion

¹Σ

C_∞v

167

OH⁺

hydoxyl cation

³Σ

C_∞v

168

Mercapto radical

²Π

C_∞v

169

HS^-

mercapto anion

¹Σ

C_∞v

170

HS⁺

sulfur monohydride cation

³Σ

C_∞v

171

CrH

Chromium hydride

⁶Σ

C_∞v

172

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

173

HSe

Selenium monohydride

²Π

C_∞v

174

HSe^-

selenium monohydride anion

¹Σ

C_∞v

175

HSe⁺

selenium monohydride cation

³Σ

C_∞v

176

H₂O

Water

¹A₁

C_2v

177

H₂O^-

water anion

²A₁

C_2v

178

H₂O^-

water anion

²A^'

C_s

179

H₂O⁺

water cation

²B₁

C_2v

180

HDO

Water-d1

¹A₁

C_2v

181

H₂S

Hydrogen sulfide

¹A₁

C_2v

182

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

183

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

184

H₂Se

Hydrogen selenide

¹A₁

C_2v

185

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

186

H₃O⁺

hydronium cation

¹A₁

C_3v

187

H₃S⁺

Sulfonium cation

¹A₁

C_3v

188

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

189

Fluorine atom

²P

K_h

190

F^-

Fluorine atom anion

¹S

K_h

191

F⁺

Fluorine atom cation

³S

K_h

192

F⁺

Fluorine atom cation

¹D

K_h

193

Chlorine atom

²P

K_h

194

Cl^-

Chlorine atom anion

¹S

K_h

195

Cl⁺

Chlorine atom cation

³P

K_h

196

Cl⁺

Chlorine atom cation

¹D

K_h

197

Bromine atom

²P

K_h

198

Br^-

Bromine atom anion

¹S

K_h

199

Br⁺

Bromine atom cation

³P

K_h

200

Hydrofluoric acid-d

¹Σ

C_∞v

201

Hydrogen fluoride

¹Σ

C_∞v

202

HF^-

hydrogen fluoride anion

²Σ

C_∞v

203

HF⁺

hydrogen fluoride cation

²Π

C_∞v

204

HCl

Hydrogen chloride

¹Σ

C_∞v

205

HCl^-

hydrogen chloride anion

²Σ

C_∞v

206

HCl⁺

hydrogen chloride cation

²Π

C_∞v

207

HBr

hydrogen bromide

¹Σ

C_∞v

208

HBr^-

hydrogen bromide anion

²Σ

C_∞v

209

HBr⁺

hydrogen bromide cation

²Π

C_∞v

210

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

211

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

212

Neon atom

¹S

K_h

213

Neon atom

214

Ne^-

Neon atom anion

²S

K_h

215

Ne⁺

Neon atom cation

²P

K_h

216

Argon atom

¹S

K_h

217

Ar^-

Argon atom anion

²S

K_h

218

Ar⁺

Argon atom cation

²P

K_h

219

Krypton atom

¹S

K_h

220

Kr⁺

Krypton cation

²P

K_h

221

HeLi⁺

Helium Lithium cation

222

NeH

neon hydrogen

²Σ

C_∞v

223

ArH⁺

Argon hydride cation

¹Σ

C_∞v

224

KrH⁺

Protonated Krypton

¹Σ

C_∞v

225

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

226

Li₂

Lithium diatomic

¹Σ_g

D_∞v

227

NaLi

lithium sodium

¹Σ

C_∞v

228

Na₂

Sodium diatomic

¹Σ_g

D_∞h

229

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

230

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

231

LiBe

Lithium Beryllium

²Σ

C_∞v

232

LiMg

Lithium magnesium

²Σ

C_∞v

233

NaBe

Sodium Beryllium

²Σ

C_∞v

234

NaMg

Sodium Magnesium

²Σ

C_∞v

235

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

236

Be₂

Beryllium diatomic

³Π_g

D_∞h

237

BeMg

Beryllium Magnesium

¹Σ

C_∞v

238

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

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

³Σ_g^-

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

²B₃

D₂

303

Si₂H₄

Disilene

304

Si₂H₄

Disilene

305

Si₂H₄

Disilene

306

CH₃BH₂

methylborane

¹A^'

C_s

307

C₂H₅

Ethyl radical

²A^'

C_s

308

C₂H₅^-

Ethyl anion

¹A^'

C_s

309

C₂H₆

Ethane

¹A_1g

D_3d

310

C₂H₆

Ethane

¹A₁^'

D_3h

311

C₂H₆⁺

ethane cation

²B_g

C_2h

312

Si₂H₆

disilane

¹E_u

D_3d

313

GeH₃CH₃

methyl germane

¹A₁

C_3v

314

C₂H₇⁺

Ethane, protonated

¹A

C₂

315

LiN

Lithium Nitride

³Σ

C_∞v

316

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

317

LiP

Lithium monophosphide

318

LiP

Lithium monophosphide

319

BeN

Beryllium mononitride

⁴Σ

C_∞v

320

BeN

Beryllium mononitride

²Π

C_∞v

321

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

322

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

323

MgN

Magnesium Nitride

324

MgN

Magnesium Nitride

325

BN^-

boron nitride anion

²Σ

C_∞v

326

Boron monophosphide

³Π

C_∞v

327

Boron monophosphide

¹Σ

C_∞v

328

AlP

Aluminum monophosphide

³Σ

C_∞v

329

AlP

Aluminum monophosphide

³Π

C_∞v

330

AlP

Aluminum monophosphide

¹Σ

C_∞v

331

GaN

Gallium mononitride

³Π

C_∞v

332

GaN

Gallium mononitride

¹Σ

C_∞v

333

GaP

Gallium monophosphide

³Σ

C_∞v

334

GaP

Gallium monophosphide

¹Σ

C_∞v

335

GaAs

Gallium arsenide

³Π

336

GaAs

Gallium arsenide

¹Σ

337

boron nitride

³Π

C_∞v

338

boron nitride

¹Σ

C_∞v

339

AlN

Aluminum nitride

³Π_i

C_∞v

340

Cyano radical

²Σ

C_∞v

341

CN^-

cyanide anion

¹Σ

C_∞v

342

SiP

Silicon monophosphide

²Π

C_∞v

343

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

344

N₂

Nitrogen diatomic

345

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

346

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

347

Phosphorus mononitride

¹Σ

C_∞v

348

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

349

AsN

Arsenic mononitride

¹Σ

C_∞v

350

AsP

Arsenic monophosphide

¹Σ

C_∞v

351

As₂

Arsenic diatomic

¹Σ_g

D_∞h

352

HCN

Hydrogen cyanide

¹Σ

C_∞v

353

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

354

HNC⁺

hydrogen isocyanide cation

355

HCP⁺

Phosphaethyne cation

356

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

357

LiNH₂

lithium amide

358

HBNH

Boranimine

¹Σ

C_∞v

359

CNH₂

Aminomethylidyne radical

²B₂

C_2v

360

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

361

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

362

HCNH

methyleneazane

²A^'

CS cis

363

HCNH

methyleneazane

²A^'

CS trans

364

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

365

H₂NN

Isodiazene

366

N₂H₂

(E)-diazene

¹A_g

C_2h

367

N₂H₂

(Z)-Diazene

¹A₁

C_2v

368

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

369

CH₂NH

Methanimine

¹A^'

C_s

370

CH₂NH⁺

Methanimine cation

371

CHNH₂

aminomethylene

372

CHNH₂⁺

Aminocarbene cation

373

CH₂PH

Phosphaethene

¹A^'

C_s

374

BH₂NH₂

Boranamine

375

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

376

N₂H₄

Hydrazine

¹A

C₂

377

N₂H₄⁺

hydrazine cation

²A_G

C_2h

378

CH₃NH₂

methyl amine

¹A^'

C_s

379

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

380

SiH₃NH₂

Silane, amino

381

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

382

BH₃PH₃

borane phosphine

383

BH₃NH₃

borane ammonia

¹A₁

C_3v

384

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

385

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

386

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

387

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

388

N₂H₇⁺

ammonia ammonium dimer

389

LiO

lithium oxide

²Σ

C_∞v

390

LiS

Lithium monosulfide

²Π

C_∞v

391

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

392

NaO

sodium monoxide

²Σ

C_∞v

393

NaS

Sodium sulfide

²Π

C_∞v

394

LiSe

Lithium monoselenide

395

BeO

beryllium oxide

¹Σ

C_∞v

396

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

397

MgO

magnesium oxide

¹Σ⁺

C_∞v

398

CaO

Calcium monoxide

¹Σ

C_∞v

399

CaS

Calcium sulfide

¹Σ

C_∞v

400

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

401

boron monoxide

²Σ

C_∞v

402

ScO

Scandium monoxide

²Σ

C_∞v

403

GaO

Gallium monoxide

²Σ

C_∞v

404

GaS

Gallium monosulfide

405

Carbon monoxide

¹Σ

C_∞v

406

Carbon monoxide

³Π

C_∞v

407

CO^-

carbon monoxide anion

²Π

C_∞v

408

CO⁺

carbon monoxide cation

²Σ

C_∞v

409

SiO

Silicon monoxide

¹Σ

C_∞v

410

SiS

silicon monosulfide

¹Σ

C_∞v

411

TiO

Titanium monoxide

³Δ

C_∞v

412

CSe

Carbon monoselenide

¹Σ

C_∞v

413

GeO

Germanium monoxide

¹Σ

C_∞v

414

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

415

GeS

Germanium monosulfide

¹Σ

C_∞v

416

SiSe

Silicon Monoselenide

417

SiSe⁺

Silicon Monoselenide cation

418

GeSe

Germanium monoselenide

419

Nitric oxide

²Π

C_∞v

420

NO^-

nitric oxide anion

³Σ

C_∞v

421

NO⁺

nitric oxide cation

¹Σ

C_∞v

422

Mononitrogen monosulfide

²Π

C_∞v

423

NS^-

nitrogen sulfide anion

³Σ

C_∞v

424

Phosphorus monoxide

²Π

C_∞v

425

phosphorus sulfide

²Σ

C_∞v

426

Vanadium monoxide

⁴Σ^-

427

AsO

Arsenic monoxide

²Π

C_∞v

428

NSe

Nitrogen monoselenide

²Π

C_∞v

429

AsS

Arsenic monosulfide

²Π

C_∞v

430

PSe

Phosphorus monoselenide

²Π

C_∞v

431

AsSe

Arsenic monoselenide

²Π

C_∞v

432

O₂

Oxygen diatomic

³Σ_g

D_∞h

433

O₂

Oxygen diatomic

¹Δ_g

D_∞h

434

O₂^-

oxygen diatomic anion

²Π

D_∞h

435

O₂^--

dioxygen dianion

436

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

437

Sulfur monoxide

³Σ

C_∞v

438

Sulfur monoxide

¹Σ

C_∞v

439

SO⁺

sulfur monoxide cation

²Π

C_∞v

440

S₂

Sulfur diatomic

³Σ_g

D_∞h

441

SeO

Selenium monoxide

³Σ

C_∞v

442

SeS

Selenium monosulfide

³Σ

C_∞v

443

Se₂

Selenium diatomic

³Σ_g

D_∞h

444

LiOH

lithium hydroxide

¹Σ

C_∞v

445

BeOH

beryllium monohydroxide

²A^'

C_s

446

BeOH

beryllium monohydroxide

²Σ

C_∞v

447

HBO

Boron hydride oxide

¹Σ

C_∞v

448

HBS

hydrogen boron sulfide

¹Σ

C_∞v

449

COH

Hydroxymethylidyne

450

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

451

HCO

Formyl radical

²A^'

C_s

452

HCO^-

formyl anion

¹A^'

C_s

453

HCO⁺

Formyl cation

¹Σ

C_∞v

454

HNO

Nitrosyl hydride

¹A^'

C_s

455

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

456

NOH

Hydroxyimidogen

³A^"

C_s

457

NOH⁺

O-protonated nitric oxide

²A^'

C_s

458

HNS

Sulfur imide

¹A^'

C_s

459

HNS^-

Sulfur imide anion

²A

C_s

460

HO₂

Hydroperoxy radical

²A^"

C_s

461

HO₂⁺

Hydroperoxy cation

³A^"

C_s

462

HSO⁺

Sulfur Monoxide, S-protonated

463

SOH

Sulfur Hydroxide

464

SOH⁺

Sulfur Monoxide, protonated

465

HS₂

Thiosulfeno radical

²A^"

C_s

466

H₂CO

Formaldehyde

¹A₁

C_2v

467

H₂CO^-

formaldehyde anion

²A^'

C_s

468

H₂CO^-

formaldehyde anion

469

H₂CO⁺

formaldehyde cation

²B₂

C_2v

470

HOCH

hydroxycarbene

¹A^'

CS trans

471

HOCH

hydroxycarbene

¹A^'

CS cis

472

H₂CS

Thioformaldehyde

¹A₁

C_2v

473

H₂CS^-

thioformaldehyde anion

474

H₂CS^-

thioformaldehyde anion

475

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

476

H₂CSe

Selenoformaldehyde

477

H₂NO

nitroxide

²B₁

C_2v

478

H₂NO

nitroxide

²A^'

C_s

479

H₂O₂

Hydrogen peroxide

¹A

C₂

480

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

481

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

482

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

483

H₂OO

water oxide

484

HOSH

hydrogen thioperoxide

485

H₂S₂

Disulfane

¹A

C₂

486

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

487

H₂Se₂

hydrogen diselenide

488

CH₂OH

Hydroxymethyl radical

²A

C₁

489

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

490

CH₃O^-

methoxy anion

¹A₁

C_3v

491

CH₃O⁺

Methoxy cation

³A₁

C_3v

492

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

493

NH₂OH

hydroxylamine

¹A^'

C_s

494

NH₂OH⁺

Hydroxylamine cation

495

NH₃O

Ammonia Oxide

¹A₁

C_3v

496

H₂POH

Phosphinous acid

¹A₁^'

CS trans

497

H₂POH

Phosphinous acid

¹A₁^'

CS cis

498

H₃PO

Phosphine oxide

¹A₁

C_3v

499

NH₂SH

Thiohydroxylamine

500

NH₂SH

Thiohydroxylamine

501

NH₃S

sulfidoazane

502

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

503

CH₃OH

Methyl alcohol

¹A^'

C_s

504

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

505

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

506

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

507

CH₃OH⁺

Methyl alcohol cation

²A

C₁

508

CH₃SH

Methanethiol

¹A^'

C_s

509

CH₃SH⁺

Methanethiol cation

²A^"

C_s

510

SiH₃OH

silanol

511

NH₂OH₂⁺

protonated hydroxylamine

512

NH₃OH⁺

N-protonated hydroxylamine

513

H₂OH₂O

water dimer

¹A^'

C_s

514

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

515

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

516

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

517

LiF

lithium fluoride

¹Σ

C_∞v

518

LiCl

lithium chloride

¹Σ

C_∞v

519

NaF

sodium fluoride

¹Σ

C_∞v

520

NaF⁺

sodium fluoride cation

²Σ

C_∞v

521

NaCl

Sodium Chloride

¹Σ

C_∞v

522

LiBr

Lithium Bromide

¹Σ

C_∞v

523

LiF⁺

lithium fluoride cation

²Π

C_∞v

524

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

525

BeCl

beryllium monochloride

²Σ

C_∞v

526

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

527

TiCl

Titanium Monochloride

⁴Σ

C_∞v

528

ZnF

Zinc monofluoride

²Σ

C_∞v

529

CaBr

Calcium monobromide

530

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

531

Boron monofluoride

¹Σ

C_∞v

532

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

533

AlCl

Aluminum monochloride

¹Σ

C_∞v

534

ScF

Scandium monofluoride

¹Σ

C_∞v

535

BBr

Boron monobromide

¹Σ

C_∞v

536

GaF

Gallium monofluoride

¹Σ

C_∞v

537

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

538

AlBr

Aluminum monobromide

539

GaCl

Gallium monochloride

¹Σ_G

C_∞v

540

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

541

GaBr

Gallium monobromide

542

Fluoromethylidyne

²Π

C_∞v

543

SiF

silicon monofluoride

²Π

C_∞v

544

SiF^-

silicon monofluoride anion

³Σ

C_∞v

545

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

546

SiCl

Clorosilylidyne

²Π

C_∞v

547

CBr

Carbon monobromide

²Π

C_∞v

548

GeF

Germanium monofluoride

²Π

C_∞v

549

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

550

GeCl

Germanium monochloride

²Π

C_∞v

551

GeCl⁺

Germanium monochloride cation

552

SiBr

Silicon monobromide

²Π

C_∞v

553

SiBr⁺

Silicon monobromide cation

554

nitrogen fluoride

³Σ

C_∞v

555

NCl

nitrogen monochloride

³Σ

C_∞v

556

AsF

Arsenic monofluoride

³Σ

C_∞v

557

AsF

Arsenic monofluoride

¹Δ

C_∞v

558

NBr

nitrogen monobromide

³Σ^-

C_∞v

559

AsCl

Arsenic monochloride

³Σ

C_∞v

560

PBr

Phosphorus monobromide

561

Oxygen monofluoride

²Π

C_∞v

562

ClO

Monochlorine monoxide

²Π

C_∞v

563

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

564

Monosulfur monofluoride

²Π

C_∞v

565

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

566

SCl

sulfur monochloride

²Π

C_∞v

567

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

568

BrO

Bromine monoxide

²Π

C_∞v

569

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

570

BrO⁺

Bromine monoxide cation

571

SeF

Selenium monofluoride

²Π

C_∞v

572

SBr

Sulfur monobromide radical

573

SBr⁺

Sulfur monobromide cation

574

SeCl

Selenium monochloride

²Π

C_∞v

575

SeBr

Selenium monobromide

576

BrCl

Bromine monochloride

¹Σ

C_∞v

577

F₂

Fluorine diatomic

¹Σ_g

D_∞h

578

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

579

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

580

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

581

ClF⁺

clorine monofluoride cation

²Π

C_∞v

582

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

583

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

584

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

585

BrF

Bromine monofluoride

¹Σ

C_∞v

586

Br₂

Bromine diatomic

¹Σ_g

D_∞h

587

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

588

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

589

HCF

Fluoromethylene

¹A^'

C_s

590

HCF

Fluoromethylene

³A^"

C_s

591

HCCl

Chloromethylene

¹A^'

C_s

592

HCCl

Chloromethylene

³A^"

C_s

593

HSiF

fluorosilylene

594

HSiCl

Chlorosilylene

595

HSiBr

monobromosilylene

596

CHBr

bromomethylene

¹A^'

C_s

597

CHBr

bromomethylene

³A^"

C_s

598

HOF

Hypofluorous acid

¹A^'

C_s

599

HOCl

hypochlorous acid

¹A^'

C_s

600

HOCl⁺

hypochlorous acid cation

601

HOBr

Hypobromous acid

¹A^'

C_s

602

HOBr⁺

Hypobromous acid cation

²A^"

C_s

603

F₂H⁺

Fluorine, protonated

¹A^'

C_s

604

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

605

ClFH⁺

Chlorine fluoride, F-protonated

606

FClH⁺

Chlorine fluoride, Cl-protonated

607

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

608

CH₂Br

bromomethyl radical

²A^'

C_s

609

CH₂Br

bromomethyl radical

610

CH₂F

fluoromethyl radical

²A

C_s

611

CH₂F⁺

fluoromethyl cation

612

CH₂Cl⁺

chloromethyl cation

613

CH₂Cl

chloromethyl radical

²A^'

C_s

614

CH₂Cl

chloromethyl radical

²B₁

C_2v

615

NH₂Cl

chloramine

¹A^'

C_s

616

CH₃F⁺

methyl fluoride cation

617

CD₃F

methylfluoride-d3

¹A₁

C_3v

618

CH₃F

Methyl fluoride

¹A₁

C_3v

619

CD₃Cl

methyl chloride d3

¹A₁

C_3v

620

CH₃Cl

Methyl chloride

¹A₁

C_3v

621

SiH₃F

monofluorosilane

¹A₁

C_3v

622

SiH₃Cl

chlorosilane

¹A₁

C₁

623

CH₃Br

methyl bromide

¹A₁

C_3v

624

GeH₃F

monofluorogermane

625

GeH₃Cl

monochlorogermane

626

SiH₃Br

bromosilane

¹A₁

C_3v

627

NH₃Cl⁺

protonated monochloroammonia

628

CH₃ClH⁺

methyl chloride, protonated

629

NH₄Cl

Ammonium chloride

630

LiNe⁺

Lithium Neon cation

631

Ne₂

Neon diatomic

¹Σ_g

D_∞h

632

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

633

Ar₂

Argon diatomic

¹S_g

D_∞h

634

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

635

Li₃

Lithium trimer

²B₂

C_2v

636

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

637

C₃

carbon trimer

¹Σ_g

D_∞h

638

C₃

carbon trimer

¹A₁

C_2v

639

SiC₂

Silicon dicarbide

640

C₃H₃

cyclopropenyl radical

²A^'

C_s

641

C₃H₄

cyclopropene

¹A₁

C_2v

642

CH₂CCH₂

allene

¹A₁

D_2d

643

CH₃CCH

propyne

¹A^'

C_3v

644

C₃H₅

Allyl radical

²A₂

C_2v

645

C₃H₅

Allyl radical

²A^"

C_s

646

C₃H₅⁺

Allyl cation

¹A₁

C_2v

647

CH₃CHCH

1-propenyl radical

²A^'

C_s

648

C₃H₆

Cyclopropane

¹A₁^'

D_3h

649

CH₂CHCH₃

Propene

¹A^'

C_s

650

C₃H₇

n-Propyl radical

²A^"

C₁

651

C₃H₇⁺

cyclopropane, protonated

652

CH₃CHCH₃

Isopropyl radical

²A

C₂

653

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

654

C₃H₈

Propane

¹A₁

C_2v

655

Si₃H₈

trisilane

656

LiCN

lithium cyanide

¹Σ

C*V LiCN

657

LiCN

lithium cyanide

¹A^'

C_s

658

LiCN

lithium cyanide

¹Σ

C*V LiNC

659

NaCN

Sodium Cyanide

¹Σ

C_∞v

660

NaCN

Sodium Cyanide

¹A

C_s

661

NaCN

Sodium Cyanide

¹Σ

C_∞v

662

ZnCN

Zinc monocyanide

²Σ

C_∞v

663

ZnNC

Zinc isocyanide

²Σ

C_∞v

664

AlCN

Aluminum monocyanide

665

AlNC

Aluminum isocyanide

666

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

667

CNN

Diazocarbene

668

NCN

Cyanoimidogen

³Σ_g

D_∞h

669

NCN

Cyanoimidogen

¹Σ_g

D_∞h

670

N₃

azide radical

²Π_g

D_∞h

671

N₃⁺

azide cation

³Σ_g

D_∞h

672

N₃⁺

azide cation

³Σ

C_∞v

673

HCCN

cyanomethylene

³A^"

C_s

674

HCCN

cyanomethylene

³Σ

C_∞v

675

HCCN

cyanomethylene

676

HN₃

hydrogen azide

¹A^'

C_s

677

HN₃⁺

Hydrazoic acid cation

678

HNCNH

diiminomethane

¹A

C₂

679

CH₂NN

diazomethane

¹A₁

C_2v

680

NH₂CN

cyanamide

¹A₁

C_2v

681

HNNNH⁺

1,2-Triazadienium

682

NH₂NN⁺

hydrazoic acid, protonated

683

CH₃CN

Acetonitrile

¹A₁

C_3v

684

CH₃CN^-

acetonitrile anion

²E

C_3v

685

CH₃CN^-

acetonitrile anion

²A^'

C_s

686

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

687

CHNCH₂

2H-Azirine

688

CHNHCH

1H-Azirine

689

H₂CCNH

Ethenimine

690

H₂CNCH

methyleneaminomethylene

691

HCCNH₂

Ethynamine

692

HCNCH₂⁺

2H-Azirine cation

693

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

694

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

695

NH₂CNH⁺

cyanamide, cn protonated

696

NH₃CN⁺

cyanamide, amine protonated

697

CH₂CHNH

vinylazine

²A^"

CS cis

698

CH₂CHNH

vinylazine

²A^"

CS trans

699

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

700

CH₃CHNH

ethanimine

¹A^'

CS NH down

701

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

702

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

703

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

704

CH₃CH₂NH₂

Ethylamine

705

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

706

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

707

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

708

Li₂O

dilithium oxide

¹Σ_g

D_∞h

709

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

710

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

711

Li₂S

dilithium sulfide

¹A₁

C_2v

712

Na₂O

disodium monoxide

¹Σ_g

Linear

713

Na₂O

disodium monoxide

¹A₁

C_2v

714

Na₂S

Sodium sulfide

715

Na₂S

Sodium sulfide

716

LiO₂

Lithium dioxide

717

NaO₂

Sodium superoxide

718

CCO

Dicarbon monoxide

³Σ

C_∞v

719

CCO

Dicarbon monoxide

¹Π

C_∞v

720

NCO

isocyanato radical

²Π

C_∞v

721

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

722

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

723

N₂O

Nitrous oxide

¹Σ

C_∞v

724

N₂O^-

Nitrous oxide anion

²A^'

C_s

725

NNS

Nitrogen sulfide

¹Σ

C_∞v

726

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

727

CO₂

Carbon dioxide

¹Σ_g

D_∞h

728

CO₂^-

Carbon dioxide anion

²A₁

C_2v

729

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

730

OCS

Carbonyl sulfide

¹Σ

C_∞v

731

CS₂

Carbon disulfide

¹Σ_g

D_∞h

732

CS₂^-

Carbon disulfide anion

²A₁

C_2v

733

TiO₂

Titanium dioxide

¹A₁

C_2v

734

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

735

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

736

OCSe

Carbonyl selenide

¹Σ

C_∞v

737

SCSe

Carbon sulfide selenide

738

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

739

CSe₂

Carbon diselenide

¹A₁

D_∞h

740

NO₂

Nitrogen dioxide

²A₁

C_2v

741

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

742

NSO

sulfinyl amidogen

743

SNO

Nitrogen oxide sulfide

744

AsO₂

Aresenic dioxide

²A₁

C_2v

745

O₃

Ozone

¹A₁

C_s

746

SO₂

Sulfur dioxide

¹A₁

C_2v

747

SSO

Disulfur monoxide

¹A^'

C_s

748

S₃

Sulfur trimer

¹A₁

C_2v

749

S₃

Sulfur trimer

750

S₃^-

Sulfur trimer anion

²B₁

C_2v

751

S₃⁺

Sulfur trimer cation

²B₂

C_2v

752

SeO₂

Selenium dioxide

¹A₁

C_2v

753

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

754

HCCO

ketenyl radical

²Π

C_∞v

755

HCCO

ketenyl radical

²A^"

C_s

756

HCNO

fulminic acid

¹Σ

C_∞v

757

HCNO

fulminic acid

¹A^'

C_s

758

HNCS

Isothiocyanic acid

759

HSCN

thiocyanic acid

¹A^'

C_s

760

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

761

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

762

HCOO

formate neutral radical

²A^'

C_s

763

HOCO

Hydrocarboxyl radical

¹A^'

cis

764

HOCO

Hydrocarboxyl radical

¹A^'

trans

765

O₃H⁺

protonated ozone

¹A^'

C_s

766

O₃H⁺

protonated ozone

767

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

768

C₂H₂O

Oxirene

¹A₁

C_2v

769

CH₂CO

Ketene

¹A₁

C_2v

770

CH₂CS

Thioketene

771

Be(OH)₂

Beryllium hydroxide

772

Be(OH)₂

Beryllium hydroxide

773

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

774

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

775

NH₂NO

Nitrosamide

¹A

C₁

776

H₂COO

Dioxymethyl radical

²A^'

C_s

777

H₂COO⁺

dioxymethyl cation

²A^'

C_s

778

HCOOH

Formic acid

¹A^'

C_s

779

HCOOH

Formic acid

780

H₂O₃

Hydrogen trioxide

¹A

C₂

781

HSSSH

trisulfane

¹A

C₂

782

HSSSH

trisulfane

¹A^'

C_s

783

NaOCH₃

Sodium methoxide

¹A₁

C_3v

784

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

785

BH₃CO

Borane carbonyl

¹A₁

C_3v

786

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

787

CH₂COH⁺

ketene, protonated

788

CH₂NOH

formaldoxime

¹A^'

C_s

789

CH₃NO

nitrosomethane

¹A^'

C_s

790

CHONH₂

formamide

¹A^'

Planar

791

CHONH₂

formamide

¹A

Non-Planar

792

CNOH₃

1,2-oxaziridine

¹A

C₁

793

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

794

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

795

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

796

NHCHSH

Methanimidothioic acid

797

CH₂OOH

CH2OOH radical

²A

C₁

798

C₂H₄O

Ethylene oxide

¹A₁

C_2v

799

C₂H₄O⁺

ethylene oxide cation

800

CH₃CHO

Acetaldehyde

¹A^'

C_s

801

CH₃CHO⁺

acetaldehyde cation

802

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

803

C₂H₄S

Thiirane

¹A₁

C_2v

804

CH₂CHSH

Ethenethiol

805

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

806

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

807

NH₂CHOH⁺

Formamide, O-protonated

808

CH₂(OH)₂

methanediol

¹A

C₂

809

CH₃SSH

Hydrogen methyl disulfide

810

HSCH₂SH

Methanedithiol

811

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

812

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

813

CH₃CH₂O

Ethoxy radical

²A^'

C_s

814

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

815

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

816

CH₃OCH₂

methoxymethyl radical

²A

C₁

817

NH₂CH₂OH

aminomethanol

818

CH₃CH₂SH

ethanethiol

¹A^'

C_s

819

CH₃CH₂SH

ethanethiol

¹A

C₁

820

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

821

CH₃SCH₃⁺

dimethyl sulfide cation

822

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

823

CuF₂

Copper difluoride

²Π_g

D_∞h

824

CNF

iso cyanogen fluoride

¹Σ

C_∞v

825

ClCN

chlorocyanogen

¹Σ

C_∞v

826

BrCN

Cyanogen bromide

¹Σ

C_∞v

827

FBO

Boron monofluoride monoxide

828

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

829

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

830

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

831

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

832

BeBr₂

Beryllium bromide

833

CaBr₂

Calcium dibromide

834

FCO

Carbonyl fluoride

²A^'

C_s

835

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

836

ClCO

carbonyl monochloride

²A^'

C_s

837

BF₂

Boron difluoride radical

²A₁

C_2v

838

FNO

Nitrosyl fluoride

¹A^'

C_s

839

ClNO

Nitrosyl chloride

¹A^'

C_s

840

FNS

Thionitrosyl fluoride

¹A^'

C_s

841

FSN

Thiazyl fluoride

¹A^'

C_s

842

OPCl

Phosphorus oxychloride

843

BrNO

Nitrosyl bromide

¹A^'

C_s

844

CF₂

Difluoromethylene

¹A₁

D_∞h

845

CF₂

Difluoromethylene

³B₁

C_2v

846

CFCl

chlorofluoromethylene

¹A^'

C_s

847

SiF₂

Silicon difluoride

¹A₁

C_2v

848

SiF₂

Silicon difluoride

³B₁

C_2v

849

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

850

CCl₂^-

dichloromethylene anion

²B₁

C_2v

851

GeF₂

Germanium difluoride

¹A₁

C_2v

852

GeCl₂

Germanium dichloride

¹A₁

C_2v

853

CBr₂

dibromomethylene

¹A₁

C_2v

854

CBr₂

dibromomethylene

³B₁

C_2v

855

FOO⁺

Fluorine dioxide cation

856

OClO

Chlorine dioxide

²B₁

D_∞h

857

OClO^-

Chlorine dioxide anion

¹A^'

C_s

858

ClSO

Sulfur chloride oxide

²A^"

C_s

859

BrOO

Bromine dioxide

860

OBrO

Bromine dioxide radical

²B₁

C_2v

861

PF₂

Phosphorus difluoride

862

PF₂⁺

Phosphorus difluoride cation

863

FClO

chlorosyl fluoride

¹A^'

C_s

864

ClOF

Chlorine hypofluorite

¹A^'

C_s

865

SF₂

sulfur difluoride

¹A₁

C_2v

866

SF₂^-

sulfur difluoride anion

²A^'

C_s

867

SF₂^-

sulfur difluoride anion

²Π

D_∞h

868

SCl₂

Sulfur dichloride

¹A₁

C_2v

869

SeF₂

Selenium difluoride

870

BrOCl

Bromine hypochlorite

¹A^'

C_s

871

SeCl₂

Selenium Dichloride

872

SBr₂

Sulfur dibromide

873

SeBr₂

Selenium dibromide

874

BrOBr

Bromine oxide

¹A₁

C_2v

875

F₃^-

trifluoride anion

¹Σ_g

D_∞h

876

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

877

Br₃^-

tribromide anion

878

SFCl

Sulfur chloride fluoride

879

HCCF

Fluoroacetylene

¹Σ

C_∞v

880

HCCCl

Chloroacetylene

¹Σ

C_∞v

881

HCCBr

bromoacetylene

¹Σ

C_∞v

882

HFCO⁺

formyl fluoride cation

²A^'

C_s

883

COHCl

Formyl chloride

¹A^'

C_s

884

COHBr

Formyl bromide

¹A^'

C_s

885

CHCl₂

dichloromethyl radical

²B₁

C_2v

886

CHCl₂

dichloromethyl radical

²A^'

C_s

887

CHF₂

difluoromethyl radical

²A

C_s

888

CHF₂⁺

difluoromethyl cation

889

CHFCl

Chlorofluoromethyl radical

890

CHFCl⁺

Chlorofluoromethyl cation

891

CHCl₂⁺

dichloromethyl cation

892

CHBr₂

dibromomethyl radical

893

HOClO

Chlorous acid

¹A

C₁

894

NHF₂

difluoramine

895

NHCl₂

dichloroamine

896

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

897

SiH₂F₂

difluorosilane

898

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

899

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

900

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

901

CH₂Br₂

dibromomethane

¹A₁

C_2v

902

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

903

CH₃MgBr

Methyl Magnesium Bromide

904

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

905

CH₂FOH

fluoromethanol

906

CH₃OCl

methyl hypochlorite

¹A^'

C_s

907

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

908

CHClCH₃

1-chloroethyl radical

²A

C₁

909

C₂H₅Br

Ethyl bromide

¹A^'

C_s

910

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

911

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

912

C₄

Carbon tetramer

³Σ_g

D_∞h

913

C₄

Carbon tetramer

914

C₄H₂

Diacetylene

¹Σ_g

D_∞h

915

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

916

C₄H₄

cyclobutadiene

¹A_g

D_2h

917

C₄H₄

Tetrahedrane

918

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

919

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

920

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

921

C₄H₈

methylcyclopropane

¹A^'

C_s

922

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

923

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

924

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

925

Li₃N

trilithium nitride

¹A^'

D_3h

926

Li₃N

trilithium nitride

¹A₁

C_3v

927

C₂N₂

Cyanogen

¹Σ_g

D_∞h

928

P₄

Phosphorus tetramer

¹A₁

T_d

929

As₄

Arsenic tetramer

¹A₁

T_d

930

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

931

H₂CNCN

cyanamide, methylene

932

HNCCNH

Ethenediimine

933

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

934

CH₃N₃

methyl azide

¹A^'

C_s

935

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

936

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

937

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

938

C₂H₅CN

ethyl cyanide

¹A^'

C_s

939

CH₅N₃

Guanidine

¹A

C₁

940

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

941

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

942

H₂NCHCHNH₂

diaminoethylene

943

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

944

CH₆N₃⁺

guanidinium

¹A₁

D₃

945

CH₇N₃

triaminomethane

946

C₄H₈

cyclobutane

¹A₁

D_2d

947

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

948

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

949

N(SiH₃)₃

trisilylamine

950

(CH₃)₃NH⁺

protonated trimethyl amine

951

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

952

C₃O

Tricarbon monoxide

¹Σ

C_∞v

953

ONNO

NO dimer

¹A_g

trans C2H

954

ONNO

NO dimer

¹A₁

cis C2V

955

S₂N₂

Disulfur dinitride

¹A_G

D_2h

956

CS₃^--

Carbonotrithioate

957

NO₃^-

nitrate anion

¹A₁^'

D_3h

958

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

959

SO₃

Sulfur trioxide

¹A₁^'

D_3h

960

SO₃^--

Sulfate dianion

961

SeO₃

selenium trioxide

¹A₁^'

D_3h

962

S₄

Sulfur tetramer

963

S₄

Sulfur tetramer

964

S₄

Sulfur tetramer

965

HNO₃

Nitric acid

¹A^'

C_s

966

HSO₃

Hydroxysulfonyl radical

²A

C₁

967

NH₂NO₂

nitramide

¹A^'

C_s

968

C₃H₂O

Propadienal

969

C₃H₂O

Propadienal

970

C₂H₂O₂

Ethanedial

¹A_g

C_2h

971

H₂CO₃

Carbonic acid

¹A₁

C_2v

972

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

973

H₂SO₃

Sulfurous acid

¹A^'

C_s

974

CH₃NCO

methylisocyante

975

HOCH₂CN

cyanomethanol

976

CH₃NO₂

Methane, nitro-

¹A^'

C_s

977

NH₂COOH

Carbamic acid

¹A^'

C_s

978

NH₂COOH

Carbamic acid

¹A

C₁

979

H₃AlO₃

Aluminum hydroxide

980

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

981

CH₂CHCHO

Acrolein

¹A^'

C_s

982

CH₂CHCHO

Acrolein

983

NH₂CONH₂

Urea

¹A

C₂

984

NH₂CONH₂

Urea

¹A^'

C_s

985

NH₂CONH₂

Urea

¹A₁

C_2v

986

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

987

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

988

CH₃COCH₂

Acetonyl radical

²A^"

C_s

989

CH₂C(OH)NH₂

1-amino vinyl alchohol

990

CH₃C(OH)=NH

Ethaninidic acid

991

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

992

HCONHCH₃

N-methylformamide

¹A^'

CS cis

993

HCONHCH₃

N-methylformamide

¹A^'

CS trans

994

CH₃CSNH₂

Ethanethioamide

995

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

996

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

997

C₂H₅OO

ethylperoxy radical

²A^'

C_s

998

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

999

C₃H₅OH

Cyclopropanol

¹A

C₁

1000

C₃H₆O

2-Propen-1-ol

¹A

C₁

1001

C₃H₆O

Acetone enol

¹A^'

C_s

1002

C₃H₆O

Oxetane

¹A₁

C_2v

1003

C₃H₆O

Oxetane

¹A^'

C_s

1004

CH₃CH₂CHO

Propanal

¹A^'

C_s

1005

CH₃COCH₃^-

acetone anion

²A^'

C_s

1006

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1007

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1008

C₃H₇OH

1-Propanol

1009

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1010

Li₂F₂

Lithium fluoride dimer

1011

FNO₂

Nitryl fluoride

¹A₁

C_2v

1012

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1013

ClONO

chlorine nitrite

¹A^'

CS cis

1014

BrONO

Bromine nitrite

¹A^'

CS trans

1015

CF₂O

Carbonic difluoride

¹A₁

C_2v

1016

CF₂O⁺

Carbonic difluoride cation

1017

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1018

Cl₂CS

Thiophosgene

¹A₁

C_2v

1019

COBr₂

Carbonic dibromide

¹A₁

C_2v

1020

BF₃

Borane, trifluoro-

¹A^'

D_3h

1021

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1022

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1023

BF₃⁺

boron trifluoride cation

1024

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1025

BClF₂

Chlorodifluoroborane

1026

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1027

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1028

BCl₃⁺

Boron Trichloride cation

1029

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1030

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1031

BBr₃

Boron tribromide

¹A₁^'

D_3h

1032

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1033

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1034

CF₂Cl

difluorochloromethyl radical

1035

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1036

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1037

CFCl₂

dichlorofluoromethyl radical

1038

CBr₃

tribromomethyl radical

1039

FOOF

Perfluoroperoxide

¹A

C₂

1040

ClO₂F

Chloryl fluoride

¹A^'

C_s

1041

F₂SO

Thionyl Fluoride

¹A^'

C_s

1042

ClOOCl

Dichlorine dioxide

¹A

C₂

1043

SSCl₂

Thiothionyl chloride

1044

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1045

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1046

NCl₃

nitrogen trichloride

¹A₁

C_3v

1047

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1048

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1049

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1050

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1051

SF₃

Sulfur trifluoride

²A^'

C_s

1052

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1053

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1054

HClO₃

Chloric Acid

¹A^'

C_s

1055

HClO₃

Chloric Acid

¹A

C₁

1056

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1057

SiHF₃

trifluorosilane

1058

CDCl₃

trichloromethane-d

¹A₁

C_3v

1059

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1060

CHFClBr

fluorochlorobromomethane

¹A

C₁

1061

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1062

CHBr₂F

dibromofluoromethane

1063

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1064

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1065

AsF₃H⁺

Arsenic trifluoride, protonated

1066

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1067

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1068

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1069

CHBrCHBr

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

1070

CHBrCHBr

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

1071

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1072

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1073

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1074

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1075

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1076

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1077

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1078

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1079

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1080

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1081

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1082

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1083

CH₂CHCH₂F

Allyl Fluoride

1084

CH₂CHCH₂F

Allyl Fluoride

1085

CH₃CHCHF

trans-1-Fluoro-1-propene

1086

CH₂FCH₂OH

2-fluoroethanol

1087

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1088

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1089

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1090

CH₂FCH₂CH₃

1-Fluoropropane

1091

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1092

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1093

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1094

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1095

B₅H₉

pentaborane9

1096

C₅H₄

pentatetraene

1097

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1098

C₅H₆

Propellane

¹A₁

D_3h

1099

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1100

C₅H₈

1-pentyne

¹A^'

C_s

1101

C₅H₈

Bicyclo[1.1.1]pentane

1102

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1103

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1104

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1105

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1106

C₄H₄N

pyrrolide radical

²A₂

C_2v

1107

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1108

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1109

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1110

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1111

C₄H₅N

Pyrrole

¹A₁

C_2v

1112

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1113

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1114

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1115

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1116

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1117

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1118

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1119

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1120

B₂O₃

diboron trioxide

1121

B₂O₃

diboron trioxide

1122

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1123

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1124

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1125

HOONO₂

peroxy nitric acid

¹A

C₁

1126

HSO₄^-

bisulfate anion

¹A^'

C_s

1127

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1128

CHOCOOH

oxo acetic acid

¹A^'

C_s

1129

CHOOCHO

diformyl ether

1130

H₂SeO₄

Selenic acid

¹A

C₂

1131

C₃H₃NO

Isoxazole

¹A^'

C_s

1132

C₃H₃NO

Oxazole

¹A^'

C_s

1133

C₃H₃NS

Thiazole

1134

H₃PO₄

Phosphoric Acid

¹A

C₃

1135

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1136

C₄H₄Se

selenophene

1137

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1138

HOCHCCHOH

allenediol

¹A

C₂

1139

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1140

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1141

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1142

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1143

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1144

CH₂CHSCHCH₂

Divinyl sulfide

1145

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1146

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1147

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1148

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1149

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1150

C₄H₉SH

1-Butanethiol

1151

ClONO₂

Chlorine nitrate

¹A^'

C_s

1152

BrONO₂

Bromine nitrate

¹A^'

C_s

1153

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1154

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1155

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1156

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1157

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1158

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1159

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1160

CBrCl₂F

bromodichlorofluoromethane

1161

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1162

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1163

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1164

CBr₂ClF

dibromochlorofluoromethane

1165

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1166

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1167

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1168

CBr₄

Carbon tetrabromide

¹A₁

T_d

1169

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1170

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1171

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1172

SeF₄

Selenium tetrafluoride

1173

SCl₄

Sulfur tetrachloride

1174

HClO₄

perchloric acid

¹A

C_s

1175

CF₃OH

trifluoromethanol

¹A^'

C_s

1176

CH₂ClCCCl

1,3-dichloropropyne

1177

CHCl₂CCH

3,3-dichloropropyne

1178

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1179

CHCl₂CHO

dichloroacetaldehyde

1180

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1181

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1182

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1183

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1184

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1185

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1186

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1187

CH₂FCH₂CH₂F

1,3-difluoropropane

1188

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1189

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1190

C₂H₂N₂O

Furazan

1191

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1192

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1193

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1194

C₆H₅^-

phenyl anion

¹A₁

C_2v

1195

C₆H₆

Prismane

1196

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1197

C₆H₆

Benzene

¹A_1g

D_6h

1198

C₆H₆

Benzvalene

¹A₁

C_2v

1199

C₆H₆

Dewar Benzene

1200

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1201

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1202

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1203

C₆H₈

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

¹A^'

C_2h

1204

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1205

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1206

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1207

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1208

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1209

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1210

C₆H₁₂

hex-1-ene

¹A^'

C_s

1211

N₃P₃

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

1212

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1213

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1214

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1215

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1216

C₃H₂O₃

vinylene carbonate

1217

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1218

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1219

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1220

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1221

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1222

C₅H₆O

2H-Pyran

1223

C₅H₆O

2-methylfuran

¹A^'

C_s

1224

C₅H₆O

3-Methylfuran

¹A^'

C_s

1225

C₅H₆O

Pentadienal

1226

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1227

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1228

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1229

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1230

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1231

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1232

C₅H₈O

Cyclopentanone

¹A

C₂

1233

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1234

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1235

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1236

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1237

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1238

C₄F₂

difluorobutadiyne

1239

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1240

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1241

C₂ClF₃

Ethene, chlorotrifluoro-

1242

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1243

CFClCClF

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

¹A_G

C_2h

1244

CFClCFCl

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

¹A₁

C_2v

1245

C₂Br₄

tetrabromoethene

1246

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1247

SiF₅^-

silicon pentafluoride anion

1248

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1249

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1250

SF₅

Sulfur pentafluoride

²A₁

C_4v

1251

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1252

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1253

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1254

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1255

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1256

CHFClCHFCl

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

¹A

C₂

1257

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1258

CHCl₂CHCl₂

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

1259

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1260

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1261

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1262

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1263

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1264

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1265

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1266

C₇H₁₄

cycloheptane

¹A

C₂

1267

CH(CN)₃

tricyanomethane

1268

HN=C=C(CN)₂

Dicyanoketenimine

1269

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1270

C₅H₈O₂

Acetylacetone

¹A

C₂

1271

C₇H₁₀

Norbornene

1272

F₂CCCF₂

tetrafluoroallene

1273

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1274

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1275

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1276

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1277

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1278

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1279

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1280

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1281

C₈H₆

Calicene

¹A₁

C_2v

1282

S₄N₄

Tetrasulfur tetranitride

1283

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1284

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1285

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1286

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1287

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1288

CF₂ClCF₂Cl

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

¹A_g

C_2h

1289

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1290

C₆H₄Cl₂

1,4-dichlorobenzene

1291

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1292

C₉H₈

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

¹A₁

D_2d

1293

C₉H₂₀

Nonane

¹A₁

C_2v

1294

C(CN)₄

tetracyanomethane

¹A₁

T_d

1295

C₃Cl₃N₃

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

¹A₁^'

D_3h

1296

C₃F₆

hexafluoropropene

1297

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1298

C₈H₁₈O

1-Octanol

1299

C₁₀H₁₀

bullvalene

1300

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1301

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1302

C₁₂H₈

biphenylene

¹A_g

D_2h

1303

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	CaH₂	Calcium Hydride	cah2
30	ZnH₂	Zinc hydride	znh2
31	BH^-	boron monohydride anion	bh-
32	BH⁺	boron monohydride cation	bh+
33	AlH	aluminum monohydride	alh
34	AlH^-	aluminum monohydride anion	alh-
35	AlH⁺	aluminum monohydride cation	alh+
36	BH₂	boron dihydride	bh2
37	AlH₂	aluminum dihydride	alh2
38	AlH₂^-	aluminum dihydride anion	alh2-
39	AlH₂⁺	aluminum dihydride cation	alh2+
40	BH₃^-	boron trihydride anion	bh3-
41	AlH₄^-	Aluminum tetrahydride anion	alh4-
42	Ti	Titanium atom	ti
43	Ti^-	Titanium atom anion	ti-
44	Ti⁺	Titanium atom cation	ti+
45	Sn	Tin atom	sn
46	Sn⁺	Tin cation	sn+
47	CH^-	methylidyne anion	ch-
48	CH⁺	Methylidyne cation	ch+
49	SiH₂^-	silicon dihydride anion	sih2-
50	SiH₂⁺	silicon dihydride cation	sih2+
51	SiH₃^-	Silyl anion	sih3-
52	SnH₄	Stannane	snh4
53	Sb	Antimony atom	sb
54	NH	Imidogen	nh
55	NH^-	Imidogen anion	nh-
56	NH⁺	imidogen cation	nh+
57	PH^-	phosphorus monohydride anion	ph-
58	PH⁺	phosphorus monohydride cation	ph+
59	SbH	Antimony monohydride	sbh
60	ND₂	Amidogen-d2	nd2
61	NH₂^-	amino anion	nh2-
62	PH₂	Phosphino radical	ph2
63	PH₂^-	Phosphino anion	ph2-
64	PH₂⁺	Phosphino cation	ph2+
65	ND₃	Ammonia-d3	nd3
66	SbH₃	Stibine	sbh3
67	Cr	Chromium atom	cr
68	Te	Tellurium atom	te
69	Te⁺	Tellurium atom cation	te+
70	DO	Hydroxyl-d	od
71	DS	Mercapto-d	ds
72	TeH	Telluryl radical	teh
73	D₂O	Deuterium oxide	d2o
74	D₂S	Hydrogen sulfide-d2	d2s
75	H₂Te	Hydrogen Telluride	h2te
76	Mn	Manganese atom	mn
77	I	Iodine atom	iodine
78	I^-	Iodine atom anion	iodine-
79	I⁺	Iodine atom cation	iodine+
80	DCl	Hydrochloric acid-d	dcl
81	HI	Hydrogen iodide	hi
82	HI⁺	Hydrogen iodide cation	hi+
83	H₂F⁺	dihydrogen fluoride cation	h2f+
84	H₂I⁺	Iodonium	h2i+
85	Fe	Iron atom	fe
86	Xe	Xenon atom	xe
87	NeH⁺	neon hydrogen cation	neh+
88	XeH⁺	Xenon, protonated	xeh+
89	Co	Cobalt atom	cobalt
90	Ni	Nickel atom	ni
91	Li₂^-	lithium diatomic anion	li2-
92	NaLi^-	lithium sodium anion	lina-
93	NaLi⁺	lithium sodium cation	lina+
94	LiK	Lithium Potassium	lik
95	NaK	Sodium Potassium	nak
96	NaK⁺	Sodium Potassium diatomic cation	nak+
97	K₂	Potassium diatomic	k2
98	Cu₂	Copper diatomic	cu2
99	Be₂^-	Beryllium diatomic anion	be2-
100	Be₂⁺	Beryllium diatomic cation	be2+
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	CH₃CH	methylmethylene	ch3ch
119	CH₂SiH₂	silaethylene	ch2sih2
120	C₂H₅⁺	Ethyl cation	c2h5+
121	CH₃SiH₃	methyl silane	ch3sih3
122	BeN^-	Beryllium mononitride anion	ben-
123	AlN^-	aluminum mononitride anion	aln-
124	AlN⁺	aluminum mononitride cation	aln+
125	BN⁺	boron nitride cation	bn+
126	CN⁺	Cyano cation	cn+
127	CP	Carbon monophosphide	cp
128	CP^-	carbon monophosphide anion	cp-
129	CP⁺	carbon monophosphide cation	cp+
130	SiN	Silicon nitride	sin
131	SiN^-	silicon mononitride anion	sin-
132	SiN⁺	silicon mononitride cation	sin+
133	SiP^-	Silicon monophosphide anion	sip-
134	SiP⁺	Silicon monophosphide cation	sip+
135	TiN	Titanium mononitride	tin
136	PN^-	phosphorus nitride anion	pn-
137	PN⁺	phosphorus nitride cation	pn+
138	P₂^-	phosphorus diatomic anion	p2-
139	P₂⁺	phosphorus diatomic cation	p2+
140	SbN	Antimony nitride	sbn
141	HNB	hydrogen nitrogen boron	hnb
142	HNC	hydrogen isocyanide	hnc
143	HCN^-	Hydrogen cyanide anion	hcn-
144	HCP	Phosphaethyne	hcp
145	NNH	Dinitrogen monohydride	nnh
146	HPO	Hydrogen phosphorus oxide	hpo
147	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
148	H₂CN⁺	hydrocyanonium cation	h2cn+
149	P₂H₄	Diphosphine	p2h4
150	CH₃PH₂	Methyl phosphine	ch3ph2
151	CH₃NH₃⁺	protonated methylamine	ch3nh3+
152	LiO^-	lithium oxide anion	lio-
153	LiO⁺	lithium oxide cation	lio+
154	NaO^-	sodium oxide anion	nao-
155	NaO⁺	sodium oxide cation	nao+
156	KO	Potassium monoxide	ko
157	KO⁺	Potassium monoxide cation	ko+
158	CuO	Copper Monoxide	cuo
159	BeO^-	Beryllium monoxide anion	beo-
160	BeS	beryllium sulfide	bes
161	MgO^-	magnesium oxide anion	mgo-
162	MgO⁺	magnesium oxide cation	mgo+
163	MgS	magnesium sulfide	mgs
164	MgS^-	magnesium sulfide anion	mgs-
165	MgS⁺	magnesium sulfide cation	mgs+
166	ZnO	zinc monoxide	zno
167	BeS^-	Beryllium monosulfide anion	bes-
168	BeS⁺	Beryllium monosulfide cation	bes+
169	BO^-	boron monoxide anion	bo-
170	AlO	Aluminum monoxide	alo
171	AlO^-	Aluminum monoxide anion	alo-
172	AlO⁺	aluminum monoxide cation	alo+
173	BS	boron sulfide	bs
174	BS^-	boron monosulfide anion	bs-
175	BS⁺	boron monosulfide cation	bs+
176	AlS	Aluminum sulfide	als
177	AlS^-	aluminum monosulfide anion	als-
178	AlS⁺	aluminum monosulfide cation	als+
179	BO⁺	boron monoxide cation	bo+
180	CS	carbon monosulfide	cs
181	CS^-	carbon monosulfide anion	cs-
182	CS⁺	carbon monosulfide cation	cs+
183	SiO^-	silicon monoxide anion	sio-
184	SiO⁺	silicon monoxide cation	sio+
185	SiS^-	silicon monosulfide anion	sis-
186	SiS⁺	silicon monosulfide cation	sis+
187	CSe^-	Carbon monoselenide anion	cse-
188	CSe⁺	Carbon monoselenide cation	cse+
189	NS⁺	nitrogen sulfide cation	ns+
190	PO^-	phosphorus monoxide anion	po-
191	PO⁺	phosphorus monoxide cation	po+
192	PS^-	phosphorus monosulfide anion	ps-
193	PS⁺	phosphorus monosulfide cation	ps+
194	SO^-	sulfur monoxide anion	so-
195	S₂^-	sulfur diatomic anion	s2-
196	S₂⁺	sulfur diatomic cation	s2+
197	SeO^-	selenium monoxide anion	seo-
198	SeO⁺	selenium monoxide cation	seo+
199	SeS^-	selenium monosulfide anion	ses-
200	SeS⁺	selenium monosulfide cation	ses+
201	TeO	Tellurium monoxide	teo
202	Se₂^-	selenium diatomic anion	se2-
203	Se₂⁺	selenium diatomic cation	se2+
204	Te₂	Tellurium diatomic	te2
205	NaOH	sodium hydroxide	naoh
206	KOH	Potassium hydroxide	koh
207	MgOH	magnesium hydroxide	mgoh
208	CaOH	Calcium monohydroxide	caoh
209	HCS	Thioformyl radical	hcs
210	HCS^-	Thioformyl anion	hcs-
211	HCS⁺	Thioformyl cation	hcs+
212	HNO^-	Nitrosyl hydride anion	hno-
213	HO₂^-	Hydroperoxy anion	ho2-
214	CH₃O	Methoxy radical	ch3o
215	CH₃S	thiomethoxy	ch3s
216	CH₃SeH	Methane selenol	ch3seh
217	H₂ONH₃	Water Ammonia Dimer	h2onh3
218	LiCl^-	lithium chloride anion	licl-
219	LiCl⁺	lithium chloride cation	licl+
220	NaF^-	sodium fluoride anion	naf-
221	KF	Potassium Fluoride	kf
222	NaCl^-	sodium chloride anion	nacl-
223	NaCl⁺	sodium chloride cation	nacl+
224	KCl	Potassium Chloride	kcl
225	CuF	Copper monofluoride	cuf
226	LiBr^-	lithium bromide anion	libr-
227	LiBr⁺	lithium bromide cation	libr+
228	CuCl	Copper monochloride	cucl
229	NaBr	Sodium Bromide	nabr
230	NaBr^-	sodium bromide anion	nabr-
231	NaBr⁺	sodium bromide cation	nabr+
232	KBr	Potassium Bromide	kbr
233	LiI	Lithium Iodide	lii
234	NaI	Sodium Iodide	nai
235	KI	Potassium Iodide	ki
236	LiF^-	lithium fluoride anion	lif-
237	BeF	Beryllium monofluoride	bef
238	BeF⁺	Beryllium monofluoride cation	bef+
239	MgF	Magnesium monofluoride	mgf
240	MgF^-	magnesium fluoride anion	mgf-
241	CaF	Calcium monofluoride	caf
242	MgCl	magnesium monochloride	mgcl
243	MgCl^-	magnesium monochloride anion	mgcl-
244	MgCl⁺	magnesium monochloride cation	mgcl+
245	CaCl	calcium monochloride	cacl
246	ZnF^-	Zinc monofluoride anion	znf-
247	ZnF⁺	Zinc monofluoride cation	znf+
248	ZnCl	Zinc monochloride	zncl
249	BeCl^-	beryllium monochloride anion	becl-
250	BF^-	Boron monofluoride anion	bf-
251	BF⁺	Boron monofluoride cation	bf+
252	AlF^-	Aluminum monofluoride anion	alf-
253	AlF⁺	Aluminum monofluoride cation	alf+
254	BCl	boron monochloride	bcl
255	BCl^-	boron monochloride anion	bcl-
256	BCl⁺	boron monochloride cation	bcl+
257	AlCl^-	aluminum monochloride anion	alcl-
258	AlCl⁺	aluminum monochloride cation	alcl+
259	AlI	Aluminum monoiodide	ali
260	CF^-	carbon monofluoride anion	cf-
261	CF⁺	carbon monofluoride cation	cf+
262	CCl	carbon monochloride	ccl
263	CCl^-	carbon monochloride anion	ccl-
264	CCl⁺	carbon monochloride cation	ccl+
265	SiCl^-	silicon monochloride anion	sicl-
266	SiCl⁺	silicon monochloride cation	sicl+
267	NF^-	nitrogen monofluorine anion	nf-
268	NF⁺	nitrogen monofluoirde cation	nf+
269	NCl^-	nitrogen monochloride anion	ncl-
270	NCl⁺	nitrogen monochloride cation	ncl+
271	PF	phosphorus monofluoride	pf
272	PF^-	phosphorus monofluoride anion	pf-
273	PF⁺	phosphorus monofluoride cation	pf+
274	PCl	phosphorus chloride	pcl
275	PCl^-	phosphorus monochloride anion	pcl-
276	PCl⁺	phosphorus monochloride cation	pcl+
277	SbF	Antimony monofluoride	sbf
278	SbCl	Antimony monochloride	sbcl
279	FO^-	flourine oxide anion	fo-
280	FO⁺	fluorine monoxide cation	fo+
281	ClO^-	chlorine monoxide anion	clo-
282	SF^-	sulfur monofluoride anion	sf-
283	SCl^-	sulfur monochloride anion	scl-
284	IO	Iodine monoxide	io
285	ClF^-	clorine monofluoride anion	clf-
286	BrF^-	bromine fluoride anion	brf-
287	BrF⁺	bromine fluoride cation	brf+
288	BrCl^-	bromine chloride anion	brcl-
289	BrCl⁺	bromine chloride cation	brcl+
290	IF	Iodine monofluoride	if
291	ICl	Iodine monochloride	icl
292	IBr	Iodine monobromide	ibr
293	I₂	Iodine diatomic	i2
294	I₂⁺	Iodine diatomic cation	i2+
295	DOCl	Hypochlorous acid-d	docl
296	HOI	Hypoiodous acid	hoi
297	FHF	Hydrogen difluoride	fhf
298	NH₂F	monofluoroamine	nh2f
299	H₂F₂	Hydrogen fluoride dimer	h2f2
300	CH₃Cl⁺	Methyl chloride cation	ch3cl+
301	CH₃I	methyl iodide	ch3i
302	SiH₃I	Silyl Iodide	sih3i
303	C₃⁺	carbon trimer cation	c3+
304	C₃H₃	Propargyl radical	propargyl
305	C₃H₃^-	Propargyl anion	c3h3-
306	C₃H₃⁺	cyclopropenyl cation	cpr+
307	C₃H₃⁺	Propargyl cation	c3h3+
308	Zn(CH₃)₂	dimethyl zinc	dmz
309	SiH₂(CH₃)₂	dimethylsilane	dms
310	KCN	Potassium cyanide	kcn
311	CuCN	Copper cyanide	cucn
312	N₃^-	azide anion	n3-
313	HCNN	diazomethyl radical	hcnn
314	CH₂N₂	diazirine	ch2n2
315	CH₃NC	methyl isocyanide	ch3nc
316	NHCHNH₂	aminomethanimine	cn2h4
317	C₂H₅N	Aziridine	c2h5n
318	CH₂CHNH₂	aminoethene	aminoethene
319	CH₂NCH₃	N-methylmethanimine	nmm
320	NH₂BHNH₂	diaminoborane	nh2bhnh2
321	CH₃NHCH₃	Dimethylamine	ch3nhch3
322	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
323	CNO^-	fulminate	cno-
324	NCO^-	cyanate	nco-
325	SCN	thiocyanato radical	scn
326	SCN^-	thiocyanide anion	scn-
327	BO₂	Boron dioxide	bo2
328	N₂O⁺	Nitrous oxide cation	n2o+
329	OCS⁺	Carbonyl sulfide cation	cos+
330	SiO₂	silicon dioxide	sio2
331	CS₂⁺	Carbon disulfide cation	cs2+
332	SCTe	Carbon sulfide Telluride	scte
333	NO₂^-	Nitrogen dioxide anion	no2-
334	PO₂	Phosphorus dioxide	po2
335	PO₂^-	Phosphorus dioxide anion	po2-
336	PO₂⁺	Phosphorus dioxide cation	po2+
337	O₃^-	Ozone anion	o3-
338	O₃⁺	Ozone cation	o3+
339	SO₂^-	Sulfur dioxide anion	so2-
340	SO₂⁺	Sulfur dioxide cation	so2+
341	TeO₂	Tellurium Dioxide	teo2
342	CS₂H⁺	Carbon disulfide, protonated	cs2h+
343	HNCO	Isocyanic acid	hnco
344	HOCN	cyanic acid	hocn
345	HCO₂^-	formate anion	hco2-
346	HNNO	nitrosoazane	hnno
347	HOCO⁺	Hydrocarboxyl cation	hoco+
348	HNO₂	Nitrous acid	hno2
349	HNO₂⁺	nitrous acid cation	hno2+
350	CH₂CO⁺	Ketene cation	ch2co+
351	HCCOH	ethynol	hccoh
352	CH₂O₂	Dioxirane	diox
353	CH₂CHO	Vinyloxy radical	ch2cho
354	CH₃CO	Acetyl radical	ch3co
355	CH₃CO^-	Acetyl anion	ch3co-
356	CH₃CO⁺	acetyl cation	ch3co+
357	CHSNH₂	thioformamide	chsnh2
358	CH₃OO	methylperoxy radical	ch3oo
359	CH₃OO^-	methylperoxy anion	ch3oo-
360	CH₃OO⁺	methylperoxy cation	ch3oo+
361	CH₂CHOH	ethenol	ch2choh
362	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
363	CH₃OOH	Methyl peroxide	ch3ooh
364	H₂OH₂CO	water formaldehyde dimer	h2oh2co
365	CH₃CH₂OH	Ethanol	etoh
366	CH₃OCH₃	Dimethyl ether	meome
367	CH₃OHH₂O	methanol water dimer	ch3ohh2o
368	H₂OCH₃OH	water methanol dimer	h2och3oh
369	ZnF₂	Zinc difluoride	znf2
370	FCN	Cyanogen fluoride	fcn
371	ICN	Cyanogen iodide	icn
372	MgCl₂	Magnesium dichloride	mgcl2
373	ZnCl₂	Zinc dichloride	zncl2
374	CaF₂	Calcium difluoride	caf2
375	INO	Nitrosyl iodide	ino
376	CF₂^-	Difluoromethylene anion	cf2-
377	CF₂⁺	Difluoromethylene cation	cf2+
378	CCl₂	dichloromethylene	ccl2
379	CCl₂⁺	dichloromethylene cation	ccl2+
380	SiCl₂	Dichlorosilylene	sicl2
381	FOO	Dioxygen monofluoride radical	foo
382	ClOO	chloroperoxy radical	cloo
383	ClOO⁺	chloroperoxy cation	cloo+
384	OClO⁺	Chlorine dioxide cation	oclo+
385	ClS₂	Sulfur chloride	cls2
386	NF₂	Difluoroamino radical	nf2
387	NF₂⁺	Difluoroamino cation	nf2+
388	F₂O	Difluorine monoxide	f2o
389	SF₂⁺	sulfur difluoride cation	sf2+
390	Cl₂O	Dichlorine monoxide	cl2o
391	I₃^-	triiodide	i3-
392	HCCF⁺	fluoroacetylene cation	hccf+
393	HFCO	formyl fluoride	hfco
394	BHF₂	Difluoroborane	bhf2
395	BHCl₂	Borane, dichloro-	bhcl2
396	CH₂FCl	fluorochloromethane	ch2fcl
397	CH₂FI	fluoroiodomethane	ch2fi
398	CH₂ClI	chloroiodomethane	ch2cli
399	CH₂BrI	bromoiodomethane	ch2bri
400	CH₂I₂	Diiodomethane	ch2i2
401	CH₂CHF⁺	fluoroethene cation	ch2chf+
402	C₂H₃Cl	Ethene, chloro-	ch2chcl
403	C₂H₃Br	vinyl bromide	c2h3br
404	C₂H₃I	Vinyl iodide	c2h3i
405	C₂H₅F	fluoroethane	c2h5f
406	CH₃CH₂Cl	Ethyl chloride	c2h5cl
407	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
408	C₂H₅I	Ethyl iodide	c2h5i
409	XeF₂	Xenon difluoride	xef2
410	C₄⁺	Carbon tetramer cation	c4+
411	C₂H₃CCH	1-Buten-3-yne	c2h3cch
412	H₂CCCCH₂	Butatriene	h2cccch2
413	C₄H₆	1-Methylcyclopropene	c3100047
414	C₄H₆	Cyclobutene	c822355
415	C₄H₆	Methylenecyclopropane	c6142730
416	CH₂CCHCH₃	1,2-Butadiene	butad12
417	CH₃CCCH₃	2-Butyne	c503173
418	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
419	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
420	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
421	B(CH₃)₃	trimethylborane	bme3
422	Al(CH₃)₃	trimethyl aluminum	tma
423	C(CH₃)₃	Tert-butyl radical	tbutyl
424	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
425	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
426	CH₃CH(CH₃)CH₃	Isobutane	isobutane
427	SiH(CH₃)₃	trimethylsilane	trimsi
428	C₂N₂⁺	Cyanogen cation	c2n2+
429	HCCCN	Cyanoacetylene	hcccn
430	C₃H₃N	acrylonitrile	ch2chcn
431	C₃H₇N	Cyclopropylamine	cpram
432	C₃H₇N	Azetidine	azet
433	C₂H₈N₂	Ethylenediamine	ethdiam
434	CH₃NHNHCH₃	dimethyl hydrazine	dmh
435	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
436	N(CH₃)₃	Trimethylamine	trimeam
437	As(CH₃)₃	trimethyl arsine	tmas
438	Li₂O₂	dilithium dioxide	li2o2
439	K₂O₂	dipotassium dioxide	k2o2
440	B₂O₂	Diboron dioxide	b2o2
441	CO₃^--	carbonate	co3--
442	NO₃	Nitrogen trioxide	no3
443	SO₃^-	Sulfur trioxide anion	so3-
444	SO₃⁺	Sulfur trioxide cation	so3+
445	TeO₃	Tellurium trioxide	teo3
446	HCO₃^-	bicarbonate anion	hco3-
447	C₂H₂CO	cyclopropenone	c2h2co
448	HCCCHO	2-propynal	hcccho
449	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
450	H₂CS₃	thiocarbonic acid	h2cs3
451	C₂H₃NO	Nitrosoethylene	c2h3no
452	CH₃COO^-	acetate anion	ch3coo-
453	CH₃ONO	Methyl nitrite	ch3ono
454	H₃BO₃	Boric acid	h3bo3
455	C₃H₄O	2-Propyn-1-ol	c107197
456	C₃H₄O	allenol	c9000071
457	C₃H₄O	Cyclopropanone	cpone
458	C₃H₄O	Methylketene	c6004440
459	NH₂CONH₂⁺	Urea cation	urea+
460	NH₂CSNH₂	Thiourea	thiourea
461	C₂H₄O₂	1,3-dioxetane	c2h4o2
462	CH₃COOH	Acetic acid	ch3cooh
463	CH₃OCHO	methyl formate	ch3ocho
464	CHOCH₂OH	hydroxy acetaldehyde	haa
465	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
466	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
467	HCOOHH₂O	Formic acid water dimer	hcoohh2o
468	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
469	CH₃CONH₂	Acetamide	acetamide
470	C₃H₆O	Propylene oxide	prox
471	CH₃COCH₃	Acetone	acetone
472	C₃H₆S	Thietane	thietane
473	C₃H₆S	Thiirane, methyl-	methiirane
474	C₂H₆O₂	1,2-Ethanediol	ethdiol
475	CH₃OOCH₃	dimethylperoxide	dmp
476	CH₃SOCH₃	Dimethyl sulfoxide	dmso
477	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
478	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
479	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
480	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
481	C₃H₇SH	1-Propanethiol	prsh
482	CH₃CHSHCH₃	2-Propanethiol	isoprsh
483	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
484	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
485	Na₂F₂	Sodium Fluoride Dimer	na2f2
486	Na₂Cl₂	Disodium dichloride	na2cl2
487	C₂F₂	difluoroacetylene	c2f2
488	C₂Cl₂	dichloroacetylene	c2cl2
489	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
490	ClNO₂	Nitryl chloride	clno2
491	N₂F₂	(Z)-Difluorodiazene	n2f2_z
492	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
493	CCl₂O	Phosgene	cl2co
494	AlF₂Cl	Aluminum chloride difluoride	alclf2
495	AlFCl₂	Aluminum dichloride fluoride	alcl2f
496	AlCl₃	Aluminum trichloride	alcl3
497	AlBr₃	Aluminum Bromide	albr3
498	ClO₃	Chlorine trioxide	clo3
499	ClO₃^-	chlorate anion	clo3-
500	BrO₃^-	Bromate anion	bro3-

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

CaH₂

Calcium Hydride

cah2

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-

100

Be₂⁺

Beryllium diatomic cation

be2+

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

CH₃CH

methylmethylene

ch3ch

119

CH₂SiH₂

silaethylene

ch2sih2

120

C₂H₅⁺

Ethyl cation

c2h5+

121

CH₃SiH₃

methyl silane

ch3sih3

122

BeN^-

Beryllium mononitride anion

ben-

123

AlN^-

aluminum mononitride anion

aln-

124

AlN⁺

aluminum mononitride cation

aln+

125

BN⁺

boron nitride cation

bn+

126

CN⁺

Cyano cation

cn+

127

Carbon monophosphide

128

CP^-

carbon monophosphide anion

cp-

129

CP⁺

carbon monophosphide cation

cp+

130

SiN

Silicon nitride

sin

131

SiN^-

silicon mononitride anion

sin-

132

SiN⁺

silicon mononitride cation

sin+

133

SiP^-

Silicon monophosphide anion

sip-

134

SiP⁺

Silicon monophosphide cation

sip+

135

TiN

Titanium mononitride

tin

136

PN^-

phosphorus nitride anion

pn-

137

PN⁺

phosphorus nitride cation

pn+

138

P₂^-

phosphorus diatomic anion

p2-

139

P₂⁺

phosphorus diatomic cation

p2+

140

SbN

Antimony nitride

sbn

141

HNB

hydrogen nitrogen boron

hnb

142

HNC

hydrogen isocyanide

hnc

143

HCN^-

Hydrogen cyanide anion

hcn-

144

HCP

Phosphaethyne

hcp

145

NNH

Dinitrogen monohydride

nnh

146

HPO

Hydrogen phosphorus oxide

hpo

147

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

148

H₂CN⁺

hydrocyanonium cation

h2cn+

149

P₂H₄

Diphosphine

p2h4

150

CH₃PH₂

Methyl phosphine

ch3ph2

151

CH₃NH₃⁺

protonated methylamine

ch3nh3+

152

LiO^-

lithium oxide anion

lio-

153

LiO⁺

lithium oxide cation

lio+

154

NaO^-

sodium oxide anion

nao-

155

NaO⁺

sodium oxide cation

nao+

156

Potassium monoxide

157

KO⁺

Potassium monoxide cation

ko+

158

CuO

Copper Monoxide

cuo

159

BeO^-

Beryllium monoxide anion

beo-

160

BeS

beryllium sulfide

bes

161

MgO^-

magnesium oxide anion

mgo-

162

MgO⁺

magnesium oxide cation

mgo+

163

MgS

magnesium sulfide

mgs

164

MgS^-

magnesium sulfide anion

mgs-

165

MgS⁺

magnesium sulfide cation

mgs+

166

ZnO

zinc monoxide

zno

167

BeS^-

Beryllium monosulfide anion

bes-

168

BeS⁺

Beryllium monosulfide cation

bes+

169

BO^-

boron monoxide anion

bo-

170

AlO

Aluminum monoxide

alo

171

AlO^-

Aluminum monoxide anion

alo-

172

AlO⁺

aluminum monoxide cation

alo+

173

boron sulfide

174

BS^-

boron monosulfide anion

bs-

175

BS⁺

boron monosulfide cation

bs+

176

AlS

Aluminum sulfide

als

177

AlS^-

aluminum monosulfide anion

als-

178

AlS⁺

aluminum monosulfide cation

als+

179

BO⁺

boron monoxide cation

bo+

180

carbon monosulfide

181

CS^-

carbon monosulfide anion

cs-

182

CS⁺

carbon monosulfide cation

cs+

183

SiO^-

silicon monoxide anion

sio-

184

SiO⁺

silicon monoxide cation

sio+

185

SiS^-

silicon monosulfide anion

sis-

186

SiS⁺

silicon monosulfide cation

sis+

187

CSe^-

Carbon monoselenide anion

cse-

188

CSe⁺

Carbon monoselenide cation

cse+

189

NS⁺

nitrogen sulfide cation

ns+

190

PO^-

phosphorus monoxide anion

po-

191

PO⁺

phosphorus monoxide cation

po+

192

PS^-

phosphorus monosulfide anion

ps-

193

PS⁺

phosphorus monosulfide cation

ps+

194

SO^-

sulfur monoxide anion

so-

195

S₂^-

sulfur diatomic anion

s2-

196

S₂⁺

sulfur diatomic cation

s2+

197

SeO^-

selenium monoxide anion

seo-

198

SeO⁺

selenium monoxide cation

seo+

199

SeS^-

selenium monosulfide anion

ses-

200

SeS⁺

selenium monosulfide cation

ses+

201

TeO

Tellurium monoxide

teo

202

Se₂^-

selenium diatomic anion

se2-

203

Se₂⁺

selenium diatomic cation

se2+

204

Te₂

Tellurium diatomic

te2

205

NaOH

sodium hydroxide

naoh

206

KOH

Potassium hydroxide

koh

207

MgOH

magnesium hydroxide

mgoh

208

CaOH

Calcium monohydroxide

caoh

209

HCS

Thioformyl radical

hcs

210

HCS^-

Thioformyl anion

hcs-

211

HCS⁺

Thioformyl cation

hcs+

212

HNO^-

Nitrosyl hydride anion

hno-

213

HO₂^-

Hydroperoxy anion

ho2-

214

CH₃O

Methoxy radical

ch3o

215

CH₃S

thiomethoxy

ch3s

216

CH₃SeH

Methane selenol

ch3seh

217

H₂ONH₃

Water Ammonia Dimer

h2onh3

218

LiCl^-

lithium chloride anion

licl-

219

LiCl⁺

lithium chloride cation

licl+

220

NaF^-

sodium fluoride anion

naf-

221

Potassium Fluoride

222

NaCl^-

sodium chloride anion

nacl-

223

NaCl⁺

sodium chloride cation

nacl+

224

KCl

Potassium Chloride

kcl

225

CuF

Copper monofluoride

cuf

226

LiBr^-

lithium bromide anion

libr-

227

LiBr⁺

lithium bromide cation

libr+

228

CuCl

Copper monochloride

cucl

229

NaBr

Sodium Bromide

nabr

230

NaBr^-

sodium bromide anion

nabr-

231

NaBr⁺

sodium bromide cation

nabr+

232

KBr

Potassium Bromide

kbr

233

LiI

Lithium Iodide

lii

234

NaI

Sodium Iodide

nai

235

Potassium Iodide

236

LiF^-

lithium fluoride anion

lif-

237

BeF

Beryllium monofluoride

bef

238

BeF⁺

Beryllium monofluoride cation

bef+

239

MgF

Magnesium monofluoride

mgf

240

MgF^-

magnesium fluoride anion

mgf-

241

CaF

Calcium monofluoride

caf

242

MgCl

magnesium monochloride

mgcl

243

MgCl^-

magnesium monochloride anion

mgcl-

244

MgCl⁺

magnesium monochloride cation

mgcl+

245

CaCl

calcium monochloride

cacl

246

ZnF^-

Zinc monofluoride anion

znf-

247

ZnF⁺

Zinc monofluoride cation

znf+

248

ZnCl

Zinc monochloride

zncl

249

BeCl^-

beryllium monochloride anion

becl-

250

BF^-

Boron monofluoride anion

bf-

251

BF⁺

Boron monofluoride cation

bf+

252

AlF^-

Aluminum monofluoride anion

alf-

253

AlF⁺

Aluminum monofluoride cation

alf+

254

BCl

boron monochloride

bcl

255

BCl^-

boron monochloride anion

bcl-

256

BCl⁺

boron monochloride cation

bcl+

257

AlCl^-

aluminum monochloride anion

alcl-

258

AlCl⁺

aluminum monochloride cation

alcl+

259

AlI

Aluminum monoiodide

ali

260

CF^-

carbon monofluoride anion

cf-

261

CF⁺

carbon monofluoride cation

cf+

262

CCl

carbon monochloride

ccl

263

CCl^-

carbon monochloride anion

ccl-

264

CCl⁺

carbon monochloride cation

ccl+

265

SiCl^-

silicon monochloride anion

sicl-

266

SiCl⁺

silicon monochloride cation

sicl+

267

NF^-

nitrogen monofluorine anion

nf-

268

NF⁺

nitrogen monofluoirde cation

nf+

269

NCl^-

nitrogen monochloride anion

ncl-

270

NCl⁺

nitrogen monochloride cation

ncl+

271

phosphorus monofluoride

272

PF^-

phosphorus monofluoride anion

pf-

273

PF⁺

phosphorus monofluoride cation

pf+

274

PCl

phosphorus chloride

pcl

275

PCl^-

phosphorus monochloride anion

pcl-

276

PCl⁺

phosphorus monochloride cation

pcl+

277

SbF

Antimony monofluoride

sbf

278

SbCl

Antimony monochloride

sbcl

279

FO^-

flourine oxide anion

fo-

280

FO⁺

fluorine monoxide cation

fo+

281

ClO^-

chlorine monoxide anion

clo-

282

SF^-

sulfur monofluoride anion

sf-

283

SCl^-

sulfur monochloride anion

scl-

284

Iodine monoxide

285

ClF^-

clorine monofluoride anion

clf-

286

BrF^-

bromine fluoride anion

brf-

287

BrF⁺

bromine fluoride cation

brf+

288

BrCl^-

bromine chloride anion

brcl-

289

BrCl⁺

bromine chloride cation

brcl+

290

Iodine monofluoride

291

ICl

Iodine monochloride

icl

292

IBr

Iodine monobromide

ibr

293

I₂

Iodine diatomic

294

I₂⁺

Iodine diatomic cation

i2+

295

DOCl

Hypochlorous acid-d

docl

296

HOI

Hypoiodous acid

hoi

297

FHF

Hydrogen difluoride

fhf

298

NH₂F

monofluoroamine

nh2f

299

H₂F₂

Hydrogen fluoride dimer

h2f2

300

CH₃Cl⁺

Methyl chloride cation

ch3cl+

301

CH₃I

methyl iodide

ch3i

302

SiH₃I

Silyl Iodide

sih3i

303

C₃⁺

carbon trimer cation

c3+

304

C₃H₃

Propargyl radical

propargyl

305

C₃H₃^-

Propargyl anion

c3h3-

306

C₃H₃⁺

cyclopropenyl cation

cpr+

307

C₃H₃⁺

Propargyl cation

c3h3+

308

Zn(CH₃)₂

dimethyl zinc

dmz

309

SiH₂(CH₃)₂

dimethylsilane

dms

310

KCN

Potassium cyanide

kcn

311

CuCN

Copper cyanide

cucn

312

N₃^-

azide anion

n3-

313

HCNN

diazomethyl radical

hcnn

314

CH₂N₂

diazirine

ch2n2

315

CH₃NC

methyl isocyanide

ch3nc

316

NHCHNH₂

aminomethanimine

cn2h4

317

C₂H₅N

Aziridine

c2h5n

318

CH₂CHNH₂

aminoethene

319

CH₂NCH₃

N-methylmethanimine

nmm

320

NH₂BHNH₂

diaminoborane

nh2bhnh2

321

CH₃NHCH₃

Dimethylamine

ch3nhch3

322

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

323

CNO^-

fulminate

cno-

324

NCO^-

cyanate

nco-

325

SCN

thiocyanato radical

scn

326

SCN^-

thiocyanide anion

scn-

327

BO₂

Boron dioxide

bo2

328

N₂O⁺

Nitrous oxide cation

n2o+

329

OCS⁺

Carbonyl sulfide cation

cos+

330

SiO₂

silicon dioxide

sio2

331

CS₂⁺

Carbon disulfide cation

cs2+

332

SCTe

Carbon sulfide Telluride

scte

333

NO₂^-

Nitrogen dioxide anion

no2-

334

PO₂

Phosphorus dioxide

po2

335

PO₂^-

Phosphorus dioxide anion

po2-

336

PO₂⁺

Phosphorus dioxide cation

po2+

337

O₃^-

Ozone anion

o3-

338

O₃⁺

Ozone cation

o3+

339

SO₂^-

Sulfur dioxide anion

so2-

340

SO₂⁺

Sulfur dioxide cation

so2+

341

TeO₂

Tellurium Dioxide

teo2

342

CS₂H⁺

Carbon disulfide, protonated

cs2h+

343

HNCO

Isocyanic acid

hnco

344

HOCN

cyanic acid

hocn

345

HCO₂^-

formate anion

hco2-

346

HNNO

nitrosoazane

hnno

347

HOCO⁺

Hydrocarboxyl cation

hoco+

348

HNO₂

Nitrous acid

hno2

349

HNO₂⁺

nitrous acid cation

hno2+

350

CH₂CO⁺

Ketene cation

ch2co+

351

HCCOH

ethynol

hccoh

352

CH₂O₂

Dioxirane

diox

353

CH₂CHO

Vinyloxy radical

ch2cho

354

CH₃CO

Acetyl radical

ch3co

355

CH₃CO^-

Acetyl anion

ch3co-

356

CH₃CO⁺

acetyl cation

ch3co+

357

CHSNH₂

thioformamide

chsnh2

358

CH₃OO

methylperoxy radical

ch3oo

359

CH₃OO^-

methylperoxy anion

ch3oo-

360

CH₃OO⁺

methylperoxy cation

ch3oo+

361

CH₂CHOH

ethenol

ch2choh

362

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

363

CH₃OOH

Methyl peroxide

ch3ooh

364

H₂OH₂CO

water formaldehyde dimer

h2oh2co

365

CH₃CH₂OH

Ethanol

etoh

366

CH₃OCH₃

Dimethyl ether

meome

367

CH₃OHH₂O

methanol water dimer

ch3ohh2o

368

H₂OCH₃OH

water methanol dimer

h2och3oh

369

ZnF₂

Zinc difluoride

znf2

370

FCN

Cyanogen fluoride

fcn

371

ICN

Cyanogen iodide

icn

372

MgCl₂

Magnesium dichloride

mgcl2

373

ZnCl₂

Zinc dichloride

zncl2

374

CaF₂

Calcium difluoride

caf2

375

INO

Nitrosyl iodide

ino

376

CF₂^-

Difluoromethylene anion

cf2-

377

CF₂⁺

Difluoromethylene cation

cf2+

378

CCl₂

dichloromethylene

ccl2

379

CCl₂⁺

dichloromethylene cation

ccl2+

380

SiCl₂

Dichlorosilylene

sicl2

381

FOO

Dioxygen monofluoride radical

foo

382

ClOO

chloroperoxy radical

cloo

383

ClOO⁺

chloroperoxy cation

cloo+

384

OClO⁺

Chlorine dioxide cation

oclo+

385

ClS₂

Sulfur chloride

cls2

386

NF₂

Difluoroamino radical

nf2

387

NF₂⁺

Difluoroamino cation

nf2+

388

F₂O

Difluorine monoxide

f2o

389

SF₂⁺

sulfur difluoride cation

sf2+

390

Cl₂O

Dichlorine monoxide

cl2o

391

I₃^-

triiodide

i3-

392

HCCF⁺

fluoroacetylene cation

hccf+

393

HFCO

formyl fluoride

hfco

394

BHF₂

Difluoroborane

bhf2

395

BHCl₂

Borane, dichloro-

bhcl2

396

CH₂FCl

fluorochloromethane

ch2fcl

397

CH₂FI

fluoroiodomethane

ch2fi

398

CH₂ClI

chloroiodomethane

ch2cli

399

CH₂BrI

bromoiodomethane

ch2bri

400

CH₂I₂

Diiodomethane

ch2i2

401

CH₂CHF⁺

fluoroethene cation

ch2chf+

402

C₂H₃Cl

Ethene, chloro-

ch2chcl

403

C₂H₃Br

vinyl bromide

c2h3br

404

C₂H₃I

Vinyl iodide

c2h3i

405

C₂H₅F

fluoroethane

c2h5f

406

CH₃CH₂Cl

Ethyl chloride

c2h5cl

407

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

408

C₂H₅I

Ethyl iodide

c2h5i

409

XeF₂

Xenon difluoride

xef2

410

C₄⁺

Carbon tetramer cation

c4+

411

C₂H₃CCH

1-Buten-3-yne

c2h3cch

412

H₂CCCCH₂

Butatriene

h2cccch2

413

C₄H₆

1-Methylcyclopropene

c3100047

414

C₄H₆

Cyclobutene

c822355

415

C₄H₆

Methylenecyclopropane

c6142730

416

CH₂CCHCH₃

1,2-Butadiene

butad12

417

CH₃CCCH₃

2-Butyne

c503173

418

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

419

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

420

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

421

B(CH₃)₃

trimethylborane

bme3

422

Al(CH₃)₃

trimethyl aluminum

tma

423

C(CH₃)₃

Tert-butyl radical

tbutyl

424

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

425

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

426

CH₃CH(CH₃)CH₃

Isobutane

isobutane

427

SiH(CH₃)₃

trimethylsilane

trimsi

428

C₂N₂⁺

Cyanogen cation

c2n2+

429

HCCCN

Cyanoacetylene

hcccn

430

C₃H₃N

acrylonitrile

ch2chcn

431

C₃H₇N

Cyclopropylamine

cpram

432

C₃H₇N

Azetidine

azet

433

C₂H₈N₂

Ethylenediamine

ethdiam

434

CH₃NHNHCH₃

dimethyl hydrazine

dmh

435

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

436

N(CH₃)₃

Trimethylamine

trimeam

437

As(CH₃)₃

trimethyl arsine

tmas

438

Li₂O₂

dilithium dioxide

li2o2

439

K₂O₂

dipotassium dioxide

k2o2

440

B₂O₂

Diboron dioxide

b2o2

441

CO₃^--

carbonate

co3--

442

NO₃

Nitrogen trioxide

no3

443

SO₃^-

Sulfur trioxide anion

so3-

444

SO₃⁺

Sulfur trioxide cation

so3+

445

TeO₃

Tellurium trioxide

teo3

446

HCO₃^-

bicarbonate anion

hco3-

447

C₂H₂CO

cyclopropenone

c2h2co

448

HCCCHO

2-propynal

hcccho

449

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

450

H₂CS₃

thiocarbonic acid

h2cs3

451

C₂H₃NO

Nitrosoethylene

c2h3no

452

CH₃COO^-

acetate anion

ch3coo-

453

CH₃ONO

Methyl nitrite

ch3ono

454

H₃BO₃

Boric acid

h3bo3

455

C₃H₄O

2-Propyn-1-ol

c107197

456

C₃H₄O

allenol

c9000071

457

C₃H₄O

Cyclopropanone

cpone

458

C₃H₄O

Methylketene

c6004440

459

NH₂CONH₂⁺

Urea cation

urea+

460

NH₂CSNH₂

Thiourea

thiourea

461

C₂H₄O₂

1,3-dioxetane

c2h4o2

462

CH₃COOH

Acetic acid

ch3cooh

463

CH₃OCHO

methyl formate

ch3ocho

464

CHOCH₂OH

hydroxy acetaldehyde

haa

465

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

466

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

467

HCOOHH₂O

Formic acid water dimer

hcoohh2o

468

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

469

CH₃CONH₂

Acetamide

acetamide

470

C₃H₆O

Propylene oxide

prox

471

CH₃COCH₃

Acetone

acetone

472

C₃H₆S

Thietane

thietane

473

C₃H₆S

Thiirane, methyl-

methiirane

474

C₂H₆O₂

1,2-Ethanediol

ethdiol

475

CH₃OOCH₃

dimethylperoxide

dmp

476

CH₃SOCH₃

Dimethyl sulfoxide

dmso

477

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

478

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

479

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

480

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

481

C₃H₇SH

1-Propanethiol

prsh

482

CH₃CHSHCH₃

2-Propanethiol

isoprsh

483

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

484

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

485

Na₂F₂

Sodium Fluoride Dimer

na2f2

486

Na₂Cl₂

Disodium dichloride

na2cl2

487

C₂F₂

difluoroacetylene

c2f2

488

C₂Cl₂

dichloroacetylene

c2cl2

489

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

490

ClNO₂

Nitryl chloride

clno2

491

N₂F₂

(Z)-Difluorodiazene

n2f2_z

492

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

493

CCl₂O

Phosgene

cl2co

494

AlF₂Cl

Aluminum chloride difluoride

alclf2

495

AlFCl₂

Aluminum dichloride fluoride

alcl2f

496

AlCl₃

Aluminum trichloride

alcl3

497

AlBr₃

Aluminum Bromide

albr3

498

ClO₃

Chlorine trioxide

clo3

499

ClO₃^-

chlorate anion

clo3-

500

BrO₃^-

Bromate anion

bro3-

501

CF₃

Trifluoromethyl radical

cf3

502

CCl₃

Trichloromethyl radical

ccl3

503

CCl₃^-

Trichloromethyl anion

ccl3-

504

CCl₃⁺

Trichloromethyl cation

ccl3+

505

SiCl₃

trichlorosilyl radical

sicl3

506

SiCl₃⁺

trichlorosilyl cation

sicl3+

507

FSSF

Difluorodisulfane

fssf

508

S₂F₂

Thio-thionyl fluoride

s2f2

509

SOCl₂

thionyl chloride

socl2

510

SeOCl₂

selenium oxychloride

seocl2

511

NF₃⁺

Nitrogen trifluoride cation

nf3+

512

PF₃

Phosphorus trifluoride

pf3

513

PCl₃

Phosphorus trichloride

pcl3

514

SbF₃

Antimony Trifluoride

sbf3

515

SbCl₃

Antimony Trichloride

sbcl3

516

AsBr₃

Arsenic tribromide

asbr3

517

NI₃

Nitrogen triiodide

ni3

518

PI₃

Phosphorus triiodide

pi3

519

ClSSCl

Disulfur dichloride

s2cl2

520

BrF₃

Bromine trifluoride

brf3

521

IF₃

iodone trifluoride

if3

522

CHF₂Cl

difluorochloromethane

chf2cl

523

CHFCl₂

fluorodichloromethane

chfcl2

524

CHCl₃

Chloroform

chcl3

525

SiHCl₃

Trichlorosilane

sihcl3

526

CHF₂I

difluoroiodomethane

chf2i

527

CHFClI

fluorochloroiodomethane

chfcli

528

CHCl₂I

dichloroiodomethane

chcl2i

529

CHBr₃

bromoform

chbr3

530

CHI₃

Iodoform

chi3

531

C₂H₂F₂

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

c2h2f2e

532

C₂H₂F₂

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

c2h2f2z

533

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

534

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

535

CHClCHCl

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

chclchcle

536

CHClCHCl

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

chclchclz

537

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

538

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

539

CH₃COF

Acetyl fluoride

ch3cof

540

CH₃COCl

Acetyl Chloride

ch3cocl

541

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

542

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

543

CH₂CFCH₃

2-fluoropropene

2fpro

544

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

545

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

546

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

547

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

548

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

549

C₅H₅^-

cylopentadienyl anion

c5h5-

550

C₅H₆

1,3-Cyclopentadiene

c542927

551

C₅H₆

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

c78808

552

C₅H₆

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

c2004695

553

C₅H₆

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

c1574409

554

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

555

C₅H₆

Cyclopropylacetylene

c6746947

556

C₅H₇

1,3-pentadienyl radical

pdyl

557

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

558

C₅H₈

1,2-Pentadiene

c591957

559

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

560

C₅H₈

1,3-Pentadiene, (E)-

c2004708

561

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

562

C₅H₈

1,4-Pentadiene

c591935

563

C₅H₈

2,3-Pentadiene

c591968

564

C₅H₈

Cyclobutane, methylene-

c1120565

565

C₅H₈

Cyclopentene

c142290

566

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

567

C₅H₁₀

1-Butene, 2-methyl-

c563462

568

C₅H₁₀

2-Butene, 2-methyl-

c513359

569

C₅H₁₀

2-Pentene, (E)-

c646048

570

C₅H₁₀

2-Pentene, (Z)-

c627203

571

C₅H₁₀

Cyclopentane

c287923

572

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

573

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

574

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

575

C₅H₁₂

Butane, 2-methyl-

buta2

576

C₅H₁₂

Pentane

pentane

577

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

578

Si(CH₃)₄

tetramethylsilane

tms

579

N₂O₃

Dinitrogen trioxide

n2o3

580

C₃H₂N₂

Malononitrile

c3h2n2

581

C₂H₃N₃

1H-1,2,4-Triazole

c288880

582

C₃H₄N₂

1H-Pyrazole

1hpyraz

583

C₄H₅N

(E)-2-Butenenitrile

c627269

584

C₄H₅N

(Z)-2-Butenenitrile

c1190767

585

C₄H₅N

2H-pyrrole

pyrrole2

586

C₄H₅N

3H-pyrrole

pyrrole3

587

C₄H₅N

Cyclopropanecarbonitrile

c5500210

588

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

589

C₃H₆N₂

3-Aminopropionitrile

c151188

590

C₅H₈

Bicyclo[2.1.0]pentane

c185944

591

C₅H₈

Spiropentane

c157404

592

C₄H₉N

Cyclobutylamine

cbam

593

C₄H₉N

Pyrrolidine

pyrrolidine

594

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

595

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

596

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

597

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

598

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

599

C₃O₂⁺

Carbon suboxide cation

c3o2+

600

CaCO₃

Calcium Carbonate

caco3

601

PO₄^---

phosphate

po4---

602

SO₄^--

sulfate

so4--

603

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

604

H₂SO₄

Sulfuric acid

h2so4

605

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

606

CH₃NO₃

Methyl nitrate

ch3no3

607

C₄H₄O

Furan

furan

608

C₄H₄O⁺

Furan cation

furan+

609

C₄H₄S

Thiophene

furans

610

C₃H₄O₂

β–Propiolactone

beta

611

C₃H₄O₂

2-Propenoic acid

propenoic2

612

C₃H₄O₂

propanedial

613

C₃H₄O₂

propenalol

614

C₂H₄O₃

trioxolane124

triox

615

CH₂CHCONH₂

Acrylamide

c79061

616

CH₅N₃S

Hydrazinecarbothioamide

c79196

617

H₂NCH₂COOH

Glycine

glycine

618

C₄H₆O

cis-2-butenal

butenal2c

619

C₄H₆O

Cyclobutanone

cbutone

620

C₄H₆O

Furan, 2,3-dihydro-

furan23h

621

C₄H₆O

Furan, 2,5-dihydro-

furan25h

622

CH₂CHOCHCH₂

Vinyl ether

vinylether

623

CHOCHCHCH₃

2-Butenal

butenal2

624

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

625

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

626

C₂H₆N₂O

Urea, methyl-

c598505

627

C₃H₆O₂

1,3-Dioxolane

dioxolane

628

CH₃CH₂COOH

Propanoic Acid

propanoic

629

CH₃COOCH₃

methyl acetate

aame

630

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

631

C₃H₇NO

dimethylformamide

dmf

632

C₃H₇NO

Propanamide

propanam

633

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

634

C₄H₈O

Cyclobutanol

c2919235

635

C₄H₈O

Furan, tetrahydro-

thf

636

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

637

CH₃COCH₂CH₃

2-Butanone

buta2one

638

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

639

CHOCH₂CH₂CH₃

Butanal

butanal

640

C₃H₈O₂

1,3-Propanediol

c504632

641

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

642

C₃H₈O₂

Methane, dimethoxy-

c109875

643

C₃H₈O₂

Propylene glycol

c57556

644

C₃H₈S₂

1,3-Propanedithiol

c109808

645

C₄H₁₀O

1-Butanol

butanol1

646

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

647

C₄H₁₀O

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

butanol2

648

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

649

C₄H₁₀O

Ethoxy ethane

etoet

650

C₄H₁₀O

Propane, 2-methoxy-

c598538

651

C₄H₁₀O⁺

1-Butanol cation

butanol1+

652

C₂H₅SC₂H₅

Diethyl sulfide

etset

653

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

654

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

655

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

656

FNO₃

Fluorine nitrate

fno3

657

TiCl₄

Titanium tetrachloride

ticl4

658

ClO₄^-

perchlorate anion

clo4-

659

BF₄^-

tetrafluoroboron anion

bf4-

660

ClFO₃

Perchloryl fluoride

clfo3

661

SO₂Cl₂

Sulfuryl chloride

so2cl2

662

F₃NO

Nitrogen trifluoride oxide

f3no

663

F₃PO

Phosphoryl fluoride

pf3o

664

Cl₃PO

Phosphoryl chloride

pcl3o

665

CF₄

Carbon tetrafluoride

cf4

666

SiF₄

Silicon tetrafluoride

sif4

667

CFCl₃

Trichloromonofluoromethane

cfcl3

668

CCl₄

Carbon tetrachloride

ccl4

669

CCl₄⁺

Carbon tetrachloride cation

ccl4+

670

SiCl₄

Silane, tetrachloro-

sicl4

671

CF₃I

trifluoroiodomethane

cf3i

672

CCl₃I

trichloroiodomethane

ccl3i

673

CFClBrI

fluorochlorobromoiodomethane

cfclbri

674

CF₂I₂

difluorodiiodomethane

cf2i2

675

CCl₂I₂

dichlorodiiodomethane

ccl2i2

676

CBr₃I

tribromoiododmethane

cbr3i

677

GeBr₄

Germanium tetrabromide

gebr4

678

CI₄

tetraiodomethane

ci4

679

SiI₄

silicon tetraiodide

sii4

680

C₂HF₃

Trifluoroethylene

c2hf3

681

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

682

CHClCCl₂

Trichloroethylene

chclccl2

683

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

684

HSO₃F

Fluorosulfonic acid

hso3f

685

CHClCCHCl

1,3-dichloroallene

chclcchcl

686

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

687

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

688

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

689

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

690

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

691

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

692

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

693

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

694

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

695

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

696

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

697

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

698

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

699

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

700

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

701

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

702

CH₃CClCHCH₃

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

bute2cl2e

703

CH₃CClCHCH₃

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

bute2cl2z

704

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

705

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

706

C₄H₉F

1-fluorobutane

butaf1

707

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

708

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

709

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

710

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

711

XeF₄

Xenon tetrafluoride

xef4

712

C₆H₄

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

c6h4e

713

C₆H₄

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

c6h4z

714

C₆H₄

Benzyne

benzyne

715

C₆H₅

phenyl

716

C₆H₆

2,4-Hexadiyne

hexadiyne

717

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

718

C₆H₆⁺

Benzene cation

c6h6+

719

C₆H₈

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

c821078

720

C₆H₈

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

hexatri135

721

C₆H₈

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

hetr234c

722

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

723

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

724

C₆H₈

3-Methylenecyclopentene

c930267

725

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

726

C₆H₈

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

c30830207

727

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

728

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

729

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

730

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

731

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

732

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

733

C₆H₁₀

1-Hexyne

hexyne1

734

C₆H₁₀

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

hexdi24ee

735

C₆H₁₀

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

hexdi24ez

736

C₆H₁₀

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

hexdi24zz

737

C₆H₁₀

2-Hexyne

c764352

738

C₆H₁₀

cyclohexene

739

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

740

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

741

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

742

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

743

C₆H₁₂

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

dmcb12t

744

C₆H₁₂

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

dmcb13t

745

C₆H₁₂

(E)-2-Hexene

e2hexene

746

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

747

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

748

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

749

C₆H₁₂

3-methylenepentane

c760214

750

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

751

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

752

C₆H₁₂

Cyclohexane

cyclohexane

753

C₆H₁₂

Cyclopentane, methyl-

c96377

754

C₆H₁₂

Ethylcyclobutane

c4806615

755

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

756

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

757

C₆H₁₄

Hexane

hexane

758

C₆H₁₄

Pentane, 2-methyl-

penta2

759

C₆H₁₄

Pentane, 3-methyl-

penta3

760

C₄N₂

2-Butynedinitrile

c4n2

761

C₂H₂N₄

sym-tetrazine

ttz

762

C₃H₃N₃

1,3,5-Triazine

triazine135

763

CH₃N₅

5-Aminotetrazole

c4418615

764

C₄H₄N₂

1,3-Diazine

diazine13

765

C₄H₄N₂

Pyrazine

pyrazine

766

C₄H₄N₂

Pyridazine

pyridazine

767

C₄H₄N₂

Succinonitrile

c110612

768

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

769

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

770

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

771

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

772

C₅H₅N

E-2,4-pentadienenitrile

bdcn

773

C₅H₅N

Pyridine

pyridine

774

B₃N₃H₆

borazine

775

C₆H₆

Fulvene

fulvene

776

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

777

C₅H₇N

(E)-2-Pentenenitrile

c26294984

778

C₅H₇N

(E)-3-Pentenenitrile

c16529661

779

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

780

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

781

C₅H₇N

Cyclobutanecarbonitrile

c4426113

782

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

783

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

784

C₅H₉N

Pentanenitrile

c110598

785

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

786

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

787

C₅H₁₁N

Cyclopentanamine

cypentam

788

C₅H₁₁N

Piperidine

piper

789

C₄H₁₂N₂

1,2-Butanediamine

c4426486

790

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

791

Li₂CO₃

Lithium Carbonate

li2co3

792

C₂O₄^--

oxalate anion

c2o4

793

N₂O₄

Dinitrogen tetroxide

n2o4

794

C₂H₃NO₃

Oxamic acid

oxamic

795

C₄H₄O₂

2(5H)-Furanone

furanone

796

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

797

C₂H₄N₂O₂

Oxalamide

oxalamide

798

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

799

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

800

C₂H₄O₄

Formic acid dimer

fadimer

801

C₄H₅NO

3-Methylisoxazole

isox3m

802

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

803

C₄H₅NS

4-Methylthiazole

c693958

804

C₅H₆S

Thiophene, 2-methyl-

c554143

805

C₅H₆S

Thiophene, 3-methyl-

c616444

806

C₄H₆O₂

2,3-Butanedione

c431038

807

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

808

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

809

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

810

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

811

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

812

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

813

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

814

C₄H₆OS

Vinyl sulfoxide

c1115157

815

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

816

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

817

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

818

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

819

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

820

C₄H₇NO

2-Pyrrolidinone

c616455

821

C₄H₇NO

Methacrylamide

c79390

822

C₄H₇NO

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

c1120645

823

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

824

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

825

CH₃CH(NH₂)COOH

Alanine

alanine

826

CH₃NHCH₂COOH

Sarcosine

sarcosine

827

NH₂CH₂CH₂COOH

β–alanine

betaalanine

828

NH₂COOC₂H₅

Urethane

urethane

829

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

830

C₅H₈O

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

c1487156

831

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

832

NH₂CONHC₂H₅

Urea, ethyl-

c625525

833

C₄H₈O₂

1,3-Dioxane

dioxan13

834

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

835

C₄H₈O₂

1,4-Dioxane

dioxan14

836

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

837

C₄H₈OS

s-Ethyl thioacetate

c625605

838

C₃H₈O₃

1,2,3-Propanetriol

glycerin

839

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

840

C₄H₉NO

Butanamide

c541355

841

C₄H₉NO

Propanamide, 2-methyl-

c563837

842

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

843

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

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

CHFClCHClF

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

chfclchclf

893

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

894

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

895

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

896

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

897

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

898

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

899

C₄H₈Cl₂

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

c2211678

900

C₄H₈Cl₂

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

c4028562

901

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

902

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

903

C₆H₅CH₂

benzyl radical

benzyl

904

C₆H₅CH₃

toluene

905

C₇H₈

cycloheptatriene

cht

906

C₇H₈

Norbornadiene

norbor

907

C₇H₈

Quadricyclane

qucy

908

C₇H₁₂

Norbornane

nor

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

C₉H₁₂

n-propyl benzene

prbz

985

C₅H₄N₄

purine

986

C₈H₇N

Indole

indole

987

C₃H₃N₃O₃

cyanuric acid

cyanuric

988

C₆H₅NO₂

Nitrobenzene

c6h5no2

989

C₆H₅COOH

benzoic acid

benzo

990

CH₃COC₆H₅

acetophenone

acph

991

C₁₀H₈

Azulene

azu

992

C₁₀H₁₆

adamantane

993

C₁₀H₂₂

Decane

decane

994

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

995

C₃F₈

perfluoropropane

c3f8

996

Fe(CO)₅

Iron pentacarbonyl

ipc

997

Fe(C₅H₅)₂

ferrocene

fecp2

998

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

999

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1000

C₁₂H₈

Acenaphthylene

acenaph

1001

C₁₂H₁₀

biphenyl

1002

C₁₂H₁₀

Heptalene

heptalene

1003

C₆H₁₂O₆

Inositol

inositol

1004

C₆F₆

hexafluorobenzene

c6f6

1005

C₁₃H₁₀

Fluorene

fluorene

1006

C₁₄H₁₀

Anthracene

anth

1007

C₁₄H₁₀

Phenanthrene

phenanthrene

1008

C₁₄H₁₄

Bibenzyl

bibenzyl

1009

C₁₂H₁₀N₂

azobenzene

1010

C₆H₅COC₆H₅

benzophenone

1011

C₁₆H₁₀

Pyrene

pyrene

1012

C₁₈H₁₂

Tetracene

tetracene

1013

C₁₉H₁₆

Triphenylmethane

tpm

1014

C₂₄H₁₂

Coronene

coronene

1015

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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