CCCBDB List of Species with completed calculations

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

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	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 cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na^-	Sodium atom anion	¹S	K_h
17	Na⁺	Sodium atom cation	¹S	K_h
18	LiH	Lithium Hydride	¹Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	NaH⁺	sodium hydride cation	²Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be^-	Beryllium atom anion	²P	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg^-	Magnesium atom anion	²P	K_h
27	Mg⁺	Magnesium atom cation	²S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	B	Boron atom	²P	K_h
38	B	Boron atom	⁴P	K_h
39	B^-	Boron atom anion	³P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
65	ScH₃	Scandium trihydride	¹A₁^'	D_3h
66	ScH₃	Scandium trihydride	¹A₁	C_3v
67	GaH₃	Gallium trihydride	¹A₁^'	D_3h
68	BH₄	borohydride	²B₂	C_2v
69	BH₄^-	borohydride anion	¹A₁	T_d
70	C	Carbon atom	³P₀	K_h
71	C	Carbon atom	³P₁	K_h
72	C^-	Carbon atom anion	⁴S	K_h
73	C^-	Carbon atom anion	²D	K_h
74	C⁺	Carbon atom cation	²P	K_h
75	Si	Silicon atom	³P	K_h
76	Si	Silicon atom	¹S	K_h
77	Si^-	Silicon atom anion	⁴S	K_h
78	Si⁺	Silicon atom cation	²P	K_h
79	Ge	Germanium atom	³P	K_h
80	Ge^-	Germanium anion	⁴S	K_h
81	Ge⁺	Germanium cation	²P	K_h
82	CH	Methylidyne	²Π_1/2	C_∞v
83	SiH	Silylidyne	²Π	C_∞v
84	SiH^-	silicon monohydride anion	³Σ	C_∞v
85	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
86	GeH	germylidene	²Π	C_∞v
87	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
88	CH₂	Methylene	³B₁	C_2v
89	CH₂	Methylene	³Σ_G	D_∞h
90	CH₂	Methylene	¹A₁	C_2v
91	CH₂^-	methylene anion	²B₁	C_2v
92	CH₂⁺	methylene cation	²A₁	C_2v
93	CH₂⁺	methylene cation	²Π	D_∞h
94	SiH₂	silicon dihydride	¹A₁	C_2v
95	SiH₂	silicon dihydride	³B₁	C_2v
96	GeH₂	germylene	¹A₁	C_2v
97	GeH₂^-	germylene anion	²B₁	C_2v
98	CH₃	Methyl radical	²A₁	D_3h
99	CH₃^-	methyl anion	¹A₁	C_3v
100	CH₃⁺	methyl cation	¹A₁^'	D_3h
101	SiH₃	Silyl radical	²A₁	C_3v
102	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
103	GeH₃	Germyl radical	²A₁	C_3v
104	GeH₃⁺	germyl cation	¹A₁^'	D_3h
105	CD₄	methane-d4	¹A₁	T_d
106	CH₂D₂	methane-d2	¹A₁	C_2v
107	CH₃D	methane-d	¹A₁	C_3v
108	CH₄	Methane	¹A₁	T_d
109	CH₄^-	Methane anion	²A₁	T_d
110	CH₄^-	Methane anion	²A₁	C_3v
111	CH₄⁺	Methane cation	²B₁	C_2v
112	CH₄⁺	Methane cation	²T₂	T_d
113	CH₄⁺	Methane cation	²B₂	D_2d
114	CHD₃	methane-d3	¹A₁	C_3v
115	SiH₂D₂	silane-d2
116	SiH₄	Silane	¹A₁	T_d
117	GeH₄	Germane	¹A₁	T_d
118	SiH₅⁺	Silane, protonated
119	N	Nitrogen atom	⁴S	K_h
120	N^-	Nitrogen atom anion	³S	K_h
121	N⁺	Nitrogen atom cation	³P	K_h
122	P	Phosphorus atom	⁴S	K_h
123	P^-	Phosphorus atom anion	³P	K_h
124	P⁺	Phosphorus atom cation	³P	K_h
125	V	Vanadium atom	⁴F	K_h
126	V⁺	Vanadium atom cation	⁵D	K_h
127	As	Arsenic atomic	⁴S	K_h
128	As^-	Arsenic anion	³P	K_h
129	As⁺	Arsenic cation	³P	K_h
130	PH	phosphorus monohydride	³Σ^-	C_∞v
131	AsH	Arsenic monohydride	³Σ	C_∞v
132	AsH	Arsenic monohydride	¹Σ	C_∞v
133	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
134	NH₂	Amino radical	²B₁	C_2v
135	NH₂⁺	Amino cation	³B₁	C_2v
136	NH₂⁺	Amino cation	¹A₁	C_2v
137	AsH₂	Arsenic dihydride	²A₁	C_2v
138	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
139	NH₃	Ammonia	¹A₁	C_3v
140	NH₃^-	Ammonia anion	²A₁	C_3v
141	NH₃⁺	ammonia cation	²A₂^"	D_3h
142	PH₃	Phosphine	¹A₁	C_3v
143	PH₃⁺	Phosphine cation	²A₁	C_3v
144	AsH₃	Arsine	¹A₁	C_3v
145	AsH₃⁺	Arsine cation	²A₁	C_3v
146	AsH₄⁺	Arsonium
147	NH₄	Ammonium radical
148	NH₄⁺	ammonium cation	¹A₁	T_d
149	PH₄	Phosphoranyl radical
150	PH₄⁺	phosphonium cation
151	O	Oxygen atom	³S	K_h
152	O^-	Oxygen atom anion	²P	K_h
153	O⁺	Oxygen atom cation	⁴S	K_h
154	S	Sulfur atom	³P	K_h
155	S	Sulfur atom
156	S^-	Sulfur atom anion	²P	K_h
157	S⁺	Sulfur atom cation	⁴S	K_h
158	Se	Selenium atom	³P	K_h
159	Se^-	Selenium atom anion	²P	K_h
160	Se⁺	Selenium atom cation	⁴S	K_h
161	OH	Hydroxyl radical	²Π	C_∞v
162	OH^-	hydroxide anion	¹Σ	C_∞v
163	OH⁺	hydoxyl cation	³Σ	C_∞v
164	HS	Mercapto radical	²Π	C_∞v
165	HS^-	mercapto anion	¹Σ	C_∞v
166	HS⁺	sulfur monohydride cation	³Σ	C_∞v
167	CrH	Chromium hydride	⁶Σ	C_∞v
168	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
169	HSe	Selenium monohydride	²Π	C_∞v
170	HSe^-	selenium monohydride anion	¹Σ	C_∞v
171	HSe⁺	selenium monohydride cation	³Σ	C_∞v
172	H₂O	Water	¹A₁	C_2v
173	H₂O^-	water anion	²A₁	C_2v
174	H₂O^-	water anion	²A^'	C_s
175	H₂O⁺	water cation	²B₁	C_2v
176	HDO	Water-d1	¹A₁	C_2v
177	H₂S	Hydrogen sulfide	¹A₁	C_2v
178	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
179	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
180	H₂Se	Hydrogen selenide	¹A₁	C_2v
181	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
182	H₃O⁺	hydronium cation	¹A₁	C_3v
183	H₃S⁺	Sulfonium cation	¹A₁	C_3v
184	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
185	F	Fluorine atom	²P	K_h
186	F^-	Fluorine atom anion	¹S	K_h
187	F⁺	Fluorine atom cation	³S	K_h
188	F⁺	Fluorine atom cation	¹D	K_h
189	Cl	Chlorine atom	²P	K_h
190	Cl^-	Chlorine atom anion	¹S	K_h
191	Cl⁺	Chlorine atom cation	³P	K_h
192	Cl⁺	Chlorine atom cation	¹D	K_h
193	Br	Bromine atom	²P	K_h
194	Br^-	Bromine atom anion	¹S	K_h
195	Br⁺	Bromine atom cation	³P	K_h
196	DF	Hydrofluoric acid-d	¹Σ	C_∞v
197	HF	Hydrogen fluoride	¹Σ	C_∞v
198	HF^-	hydrogen fluoride anion	²Σ	C_∞v
199	HF⁺	hydrogen fluoride cation	²Π	C_∞v
200	HCl	Hydrogen chloride	¹Σ	C_∞v
201	HCl^-	hydrogen chloride anion	²Σ	C_∞v
202	HCl⁺	hydrogen chloride cation	²Π	C_∞v
203	HBr	hydrogen bromide	¹Σ	C_∞v
204	HBr^-	hydrogen bromide anion	²Σ	C_∞v
205	HBr⁺	hydrogen bromide cation	²Π	C_∞v
206	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
207	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
208	Ne	Neon atom	¹S	K_h
209	Ne	Neon atom
210	Ne^-	Neon atom anion	²S	K_h
211	Ne⁺	Neon atom cation	²P	K_h
212	Ar	Argon atom	¹S	K_h
213	Ar^-	Argon atom anion	²S	K_h
214	Ar⁺	Argon atom cation	²P	K_h
215	Kr	Krypton atom	¹S	K_h
216	Kr⁺	Krypton cation	²P	K_h
217	HeLi⁺	Helium Lithium cation
218	NeH	neon hydrogen	²Σ	C_∞v
219	ArH⁺	Argon hydride cation	¹Σ	C_∞v
220	KrH⁺	Protonated Krypton	¹Σ	C_∞v
221	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
222	Li₂	Lithium diatomic	¹Σ_g	D_∞v
223	NaLi	lithium sodium	¹Σ	C_∞v
224	Na₂	Sodium diatomic	¹Σ_g	D_∞h
225	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
226	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
227	LiBe	Lithium Beryllium	²Σ	C_∞v
228	LiMg	Lithium magnesium	²Σ	C_∞v
229	NaBe	Sodium Beryllium	²Σ	C_∞v
230	NaMg	Sodium Magnesium	²Σ	C_∞v
231	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
232	Be₂	Beryllium diatomic	³Π_g	D_∞h
233	BeMg	Beryllium Magnesium	¹Σ	C_∞v
234	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
235	LiB	Lithium boride	³Π	C_∞v
236	LiAl	Lithium Aluminum
237	NaAl	Sodium aluminum	¹Σ	C_∞v
238	BeB	Beryllium monoboride	²Π	C_∞v
239	B₂	Boron diatomic	³Σ_g	D_∞h
240	B₂	Boron diatomic	¹Σ_g	D_∞h
241	B₂	Boron diatomic	⁵Σ_u	D_∞h
242	B₂⁺	Boron diatomic cation	²Π	D_∞h
243	BAl	Boron Aluminum	³Σ	C_∞v
244	Al₂	Aluminum diatomic	³Σ_g	D_∞h
245	BGa	Boron Gallium	³Σ	C_∞v
246	AlGa	Aluminum Gallium	³Σ	C_∞v
247	AlGa	Aluminum Gallium	¹Σ	C_∞v
248	Ga₂	Gallium diatomic	³P_iu
249	HBBH	Diborane(2)	³Σ_G	D_∞h
250	LiBH₄	Lithium borohydride	¹A₁	C_3v
251	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
252	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
253	B₂H₆	Diborane	¹A_g	D_2h
254	B₂H₆⁺	Diborane cation
255	Al₂H₆	dialane	¹A_G	D_2h
256	Ga₂H₆	digallane	¹A_G	D_2h
257	LiC	Lithium Carbide	⁴Σ	C_∞v
258	BeC	Beryllium Carbide	³Σ^-	C_∞v
259	BeC	Beryllium Carbide
260	BC	boron monocarbide	⁴Σ^-	C_∞v
261	AlC	Aluminum carbide	⁴Σ	C_∞v
262	BSi	Boron silicide	⁴Σ	C_∞v
263	BSi	Boron silicide	²Σ	C_∞v
264	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
265	C₂	Carbon diatomic	³Σ_g^-
266	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
267	SiC	silicon monocarbide	³Σ	C_∞v
268	SiC	silicon monocarbide	¹Σ	C_∞v
269	GeC	Germanium monocarbide	¹Σ	C_∞v
270	GeC	Germanium monocarbide
271	SiGe	Silicon Germanium
272	Ge₂	Germanium diatomic	³Σ_g	D_∞h
273	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
274	C₂H	Ethynyl radical	²Σ	C_∞v
275	C₂H^-	Ethynyl anion	¹Σ	C_∞v
276	C₂H₂	Acetylene	¹Σ_g	D_∞h
277	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
278	C₂H₂⁺	acetylene cation
279	CCH₂	vinylidene	¹A₁	C_2v
280	CCH₂	vinylidene	³B₂	C_2v
281	H₂CC^-	vinylidene anion
282	HCCH^-	acetylene anion
283	HCCH^-	acetylene anion
284	Si₂H₂	disilyne
285	Si₂H₂	disilyne
286	Si₂H₂	disilyne
287	Si₂H₂	disilyne
288	CH₃Li	methyl lithium	¹A₁	C_3v
289	CH₂BH	methyleneborane	¹A₁	C_2v
290	C₂H₃	vinyl	²A^'	C_s
291	C₂H₃^-	vinyl anion	¹A^'	C_s
292	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
293	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
294	C₂H₄	Ethylene	¹A_g	D_2h
295	C₂H₄^-	Ethylene anion	²A_g	C_2h
296	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
297	C₂H₄⁺	Ethylene cation	²B₃	D₂
298	Si₂H₄	Disilene
299	Si₂H₄	Disilene
300	Si₂H₄	Disilene
301	CH₃BH₂	methylborane	¹A^'	C_s
302	C₂H₅	Ethyl radical	²A^'	C_s
303	C₂H₅^-	Ethyl anion	¹A^'	C_s
304	C₂H₆	Ethane	¹A_1g	D_3d
305	C₂H₆	Ethane	¹A₁^'	D_3h
306	C₂H₆⁺	ethane cation	²B_g	C_2h
307	Si₂H₆	disilane	¹E_u	D_3d
308	GeH₃CH₃	methyl germane	¹A₁	C_3v
309	C₂H₇⁺	Ethane, protonated	¹A	C₂
310	LiN	Lithium Nitride	³Σ	C_∞v
311	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
312	LiP	Lithium monophosphide
313	LiP	Lithium monophosphide
314	BeN	Beryllium mononitride	⁴Σ	C_∞v
315	BeN	Beryllium mononitride	²Π	C_∞v
316	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
317	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
318	MgN	Magnesium Nitride
319	MgN	Magnesium Nitride
320	BN^-	boron nitride anion	²Σ	C_∞v
321	BP	Boron monophosphide	³Π	C_∞v
322	BP	Boron monophosphide	¹Σ	C_∞v
323	AlP	Aluminum monophosphide	³Σ	C_∞v
324	AlP	Aluminum monophosphide	³Π	C_∞v
325	AlP	Aluminum monophosphide	¹Σ	C_∞v
326	GaN	Gallium mononitride	³Π	C_∞v
327	GaN	Gallium mononitride	¹Σ	C_∞v
328	GaP	Gallium monophosphide	³Σ	C_∞v
329	GaP	Gallium monophosphide	¹Σ	C_∞v
330	GaAs	Gallium arsenide	³Π
331	GaAs	Gallium arsenide	¹Σ
332	BN	boron nitride	³Π	C_∞v
333	BN	boron nitride	¹Σ	C_∞v
334	AlN	Aluminum nitride	³Π_i	C_∞v
335	CN	Cyano radical	²Σ	C_∞v
336	CN^-	cyanide anion	¹Σ	C_∞v
337	SiP	Silicon monophosphide	²Π	C_∞v
338	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
339	N₂	Nitrogen diatomic
340	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
341	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
342	PN	Phosphorus mononitride	¹Σ	C_∞v
343	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
344	AsN	Arsenic mononitride	¹Σ	C_∞v
345	AsP	Arsenic monophosphide	¹Σ	C_∞v
346	As₂	Arsenic diatomic	¹Σ_g	D_∞h
347	HCN	Hydrogen cyanide	¹Σ	C_∞v
348	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
349	HNC⁺	hydrogen isocyanide cation
350	HCP⁺	Phosphaethyne cation
351	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
352	LiNH₂	lithium amide
353	HBNH	Boranimine	¹Σ	C_∞v
354	CNH₂	Aminomethylidyne radical	²B₂	C_2v
355	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
356	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
357	HCNH	methyleneazane	²A^'	CS cis
358	HCNH	methyleneazane	²A^'	CS trans
359	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
360	H₂NN	Isodiazene
361	N₂H₂	(E)-diazene	¹A_g	C_2h
362	N₂H₂	(Z)-Diazene	¹A₁	C_2v
363	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
364	CH₂NH	Methanimine	¹A^'	C_s
365	CH₂NH⁺	Methanimine cation
366	CHNH₂	aminomethylene
367	CHNH₂⁺	Aminocarbene cation
368	CH₂PH	Phosphaethene	¹A^'	C_s
369	BH₂NH₂	Boranamine
370	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
371	N₂H₄	Hydrazine	¹A	C₂
372	N₂H₄⁺	hydrazine cation	²A_G	C_2h
373	CH₃NH₂	methyl amine	¹A^'	C_s
374	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
375	SiH₃NH₂	Silane, amino
376	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
377	BH₃PH₃	borane phosphine
378	BH₃NH₃	borane ammonia	¹A₁	C_3v
379	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
380	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
381	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
382	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
383	N₂H₇⁺	ammonia ammonium dimer
384	LiO	lithium oxide	²Σ	C_∞v
385	LiS	Lithium monosulfide	²Π	C_∞v
386	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
387	NaO	sodium monoxide	²Σ	C_∞v
388	NaS	Sodium sulfide	²Π	C_∞v
389	LiSe	Lithium monoselenide
390	BeO	beryllium oxide	¹Σ	C_∞v
391	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
392	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
393	BO	boron monoxide	²Σ	C_∞v
394	ScO	Scandium monoxide	²Σ	C_∞v
395	GaO	Gallium monoxide	²Σ	C_∞v
396	GaS	Gallium monosulfide
397	CO	Carbon monoxide	¹Σ	C_∞v
398	CO	Carbon monoxide	³Π	C_∞v
399	CO^-	carbon monoxide anion	²Π	C_∞v
400	CO⁺	carbon monoxide cation	²Σ	C_∞v
401	SiO	Silicon monoxide	¹Σ	C_∞v
402	SiS	silicon monosulfide	¹Σ	C_∞v
403	TiO	Titanium monoxide	³Δ	C_∞v
404	CSe	Carbon monoselenide	¹Σ	C_∞v
405	GeO	Germanium monoxide	¹Σ	C_∞v
406	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
407	GeS	Germanium monosulfide	¹Σ	C_∞v
408	SiSe	Silicon Monoselenide
409	SiSe⁺	Silicon Monoselenide cation
410	GeSe	Germanium monoselenide
411	NO	Nitric oxide	²Π	C_∞v
412	NO^-	nitric oxide anion	³Σ	C_∞v
413	NS	Mononitrogen monosulfide	²Π	C_∞v
414	NS^-	nitrogen sulfide anion	³Σ	C_∞v
415	PO	Phosphorus monoxide	²Π	C_∞v
416	PS	phosphorus sulfide	²Σ	C_∞v
417	VO	Vanadium monoxide	⁴Σ^-
418	AsO	Arsenic monoxide	²Π	C_∞v
419	NSe	Nitrogen monoselenide	²Π	C_∞v
420	AsS	Arsenic monosulfide	²Π	C_∞v
421	PSe	Phosphorus monoselenide	²Π	C_∞v
422	AsSe	Arsenic monoselenide	²Π	C_∞v
423	O₂	Oxygen diatomic	³Σ_g	D_∞h
424	O₂	Oxygen diatomic	¹Δ_g	D_∞h
425	O₂^-	oxygen diatomic anion	²Π	D_∞h
426	O₂^--	dioxygen dianion
427	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
428	SO	Sulfur monoxide	³Σ	C_∞v
429	SO	Sulfur monoxide	¹Σ	C_∞v
430	SO⁺	sulfur monoxide cation	²Π	C_∞v
431	S₂	Sulfur diatomic	³Σ_g	D_∞h
432	SeO	Selenium monoxide	³Σ	C_∞v
433	Se₂	Selenium diatomic	³Σ_g	D_∞h
434	LiOH	lithium hydroxide	¹Σ	C_∞v
435	BeOH	beryllium monohydroxide	²A^'	C_s
436	BeOH	beryllium monohydroxide	²Σ	C_∞v
437	HBO	Boron hydride oxide	¹Σ	C_∞v
438	HBS	hydrogen boron sulfide	¹Σ	C_∞v
439	COH	Hydroxymethylidyne
440	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
441	HCO	Formyl radical	²A^'	C_s
442	HCO^-	formyl anion	¹A^'	C_s
443	HCO⁺	Formyl cation	¹Σ	C_∞v
444	HNO	Nitrosyl hydride	¹A^'	C_s
445	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
446	NOH	Hydroxyimidogen	³A^"	C_s
447	NOH⁺	O-protonated nitric oxide	²A^'	C_s
448	HNS	Sulfur imide	¹A^'	C_s
449	HNS^-	Sulfur imide anion	²A	C_s
450	HO₂	Hydroperoxy radical	²A^"	C_s
451	HO₂⁺	Hydroperoxy cation	³A^"	C_s
452	HSO⁺	Sulfur Monoxide, S-protonated
453	SOH	Sulfur Hydroxide
454	SOH⁺	Sulfur Monoxide, protonated
455	HS₂	Thiosulfeno radical	²A^"	C_s
456	H₂CO	Formaldehyde	¹A₁	C_2v
457	H₂CO^-	formaldehyde anion	²A^'	C_s
458	H₂CO^-	formaldehyde anion
459	H₂CO⁺	formaldehyde cation	²B₂	C_2v
460	HOCH	hydroxycarbene	¹A^'	CS trans
461	HOCH	hydroxycarbene	¹A^'	CS cis
462	H₂CS	Thioformaldehyde	¹A₁	C_2v
463	H₂CS^-	thioformaldehyde anion
464	H₂CS^-	thioformaldehyde anion
465	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
466	H₂CSe	Selenoformaldehyde
467	H₂NO	nitroxide	²B₁	C_2v
468	H₂NO	nitroxide	²A^'	C_s
469	H₂O₂	Hydrogen peroxide	¹A	C₂
470	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
471	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
472	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
473	H₂OO	water oxide
474	HOSH	hydrogen thioperoxide
475	H₂S₂	Disulfane	¹A	C₂
476	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
477	H₂Se₂	hydrogen diselenide
478	CH₂OH	Hydroxymethyl radical	²A	C₁
479	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
480	CH₃O^-	methoxy anion	¹A₁	C_3v
481	CH₃O⁺	Methoxy cation	³A₁	C_3v
482	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
483	NH₂OH	hydroxylamine	¹A^'	C_s
484	NH₂OH⁺	Hydroxylamine cation
485	NH₃O	Ammonia Oxide	¹A₁	C_3v
486	H₂POH	Phosphinous acid	¹A₁^'	CS trans
487	H₂POH	Phosphinous acid	¹A₁^'	CS cis
488	H₃PO	Phosphine oxide	¹A₁	C_3v
489	NH₂SH	Thiohydroxylamine
490	NH₂SH	Thiohydroxylamine
491	NH₃S	sulfidoazane
492	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
493	CH₃OH	Methyl alcohol	¹A^'	C_s
494	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
495	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
496	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
497	CH₃OH⁺	Methyl alcohol cation	²A	C₁
498	CH₃SH	Methanethiol	¹A^'	C_s
499	CH₃SH⁺	Methanethiol cation	²A^"	C_s
500	SiH₃OH	silanol

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 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 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

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

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

100

CH₃⁺

methyl cation

¹A₁^'

D_3h

101

SiH₃

Silyl radical

²A₁

C_3v

102

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

103

GeH₃

Germyl radical

²A₁

C_3v

104

GeH₃⁺

germyl cation

¹A₁^'

D_3h

105

CD₄

methane-d4

¹A₁

T_d

106

CH₂D₂

methane-d2

¹A₁

C_2v

107

CH₃D

methane-d

¹A₁

C_3v

108

CH₄

Methane

¹A₁

T_d

109

CH₄^-

Methane anion

²A₁

T_d

110

CH₄^-

Methane anion

²A₁

C_3v

111

CH₄⁺

Methane cation

²B₁

C_2v

112

CH₄⁺

Methane cation

²T₂

T_d

113

CH₄⁺

Methane cation

²B₂

D_2d

114

CHD₃

methane-d3

¹A₁

C_3v

115

SiH₂D₂

silane-d2

116

SiH₄

Silane

¹A₁

T_d

117

GeH₄

Germane

¹A₁

T_d

118

SiH₅⁺

Silane, protonated

119

Nitrogen atom

⁴S

K_h

120

N^-

Nitrogen atom anion

³S

K_h

121

N⁺

Nitrogen atom cation

³P

K_h

122

Phosphorus atom

⁴S

K_h

123

P^-

Phosphorus atom anion

³P

K_h

124

P⁺

Phosphorus atom cation

³P

K_h

125

Vanadium atom

⁴F

K_h

126

V⁺

Vanadium atom cation

⁵D

K_h

127

Arsenic atomic

⁴S

K_h

128

As^-

Arsenic anion

³P

K_h

129

As⁺

Arsenic cation

³P

K_h

130

phosphorus monohydride

³Σ^-

C_∞v

131

AsH

Arsenic monohydride

³Σ

C_∞v

132

AsH

Arsenic monohydride

¹Σ

C_∞v

133

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

134

NH₂

Amino radical

²B₁

C_2v

135

NH₂⁺

Amino cation

³B₁

C_2v

136

NH₂⁺

Amino cation

¹A₁

C_2v

137

AsH₂

Arsenic dihydride

²A₁

C_2v

138

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

139

NH₃

Ammonia

¹A₁

C_3v

140

NH₃^-

Ammonia anion

²A₁

C_3v

141

NH₃⁺

ammonia cation

²A₂^"

D_3h

142

PH₃

Phosphine

¹A₁

C_3v

143

PH₃⁺

Phosphine cation

²A₁

C_3v

144

AsH₃

Arsine

¹A₁

C_3v

145

AsH₃⁺

Arsine cation

²A₁

C_3v

146

AsH₄⁺

Arsonium

147

NH₄

Ammonium radical

148

NH₄⁺

ammonium cation

¹A₁

T_d

149

PH₄

Phosphoranyl radical

150

PH₄⁺

phosphonium cation

151

Oxygen atom

³S

K_h

152

O^-

Oxygen atom anion

²P

K_h

153

O⁺

Oxygen atom cation

⁴S

K_h

154

Sulfur atom

³P

K_h

155

Sulfur atom

156

S^-

Sulfur atom anion

²P

K_h

157

S⁺

Sulfur atom cation

⁴S

K_h

158

Selenium atom

³P

K_h

159

Se^-

Selenium atom anion

²P

K_h

160

Se⁺

Selenium atom cation

⁴S

K_h

161

Hydroxyl radical

²Π

C_∞v

162

OH^-

hydroxide anion

¹Σ

C_∞v

163

OH⁺

hydoxyl cation

³Σ

C_∞v

164

Mercapto radical

²Π

C_∞v

165

HS^-

mercapto anion

¹Σ

C_∞v

166

HS⁺

sulfur monohydride cation

³Σ

C_∞v

167

CrH

Chromium hydride

⁶Σ

C_∞v

168

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

169

HSe

Selenium monohydride

²Π

C_∞v

170

HSe^-

selenium monohydride anion

¹Σ

C_∞v

171

HSe⁺

selenium monohydride cation

³Σ

C_∞v

172

H₂O

Water

¹A₁

C_2v

173

H₂O^-

water anion

²A₁

C_2v

174

H₂O^-

water anion

²A^'

C_s

175

H₂O⁺

water cation

²B₁

C_2v

176

HDO

Water-d1

¹A₁

C_2v

177

H₂S

Hydrogen sulfide

¹A₁

C_2v

178

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

179

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

180

H₂Se

Hydrogen selenide

¹A₁

C_2v

181

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

182

H₃O⁺

hydronium cation

¹A₁

C_3v

183

H₃S⁺

Sulfonium cation

¹A₁

C_3v

184

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

185

Fluorine atom

²P

K_h

186

F^-

Fluorine atom anion

¹S

K_h

187

F⁺

Fluorine atom cation

³S

K_h

188

F⁺

Fluorine atom cation

¹D

K_h

189

Chlorine atom

²P

K_h

190

Cl^-

Chlorine atom anion

¹S

K_h

191

Cl⁺

Chlorine atom cation

³P

K_h

192

Cl⁺

Chlorine atom cation

¹D

K_h

193

Bromine atom

²P

K_h

194

Br^-

Bromine atom anion

¹S

K_h

195

Br⁺

Bromine atom cation

³P

K_h

196

Hydrofluoric acid-d

¹Σ

C_∞v

197

Hydrogen fluoride

¹Σ

C_∞v

198

HF^-

hydrogen fluoride anion

²Σ

C_∞v

199

HF⁺

hydrogen fluoride cation

²Π

C_∞v

200

HCl

Hydrogen chloride

¹Σ

C_∞v

201

HCl^-

hydrogen chloride anion

²Σ

C_∞v

202

HCl⁺

hydrogen chloride cation

²Π

C_∞v

203

HBr

hydrogen bromide

¹Σ

C_∞v

204

HBr^-

hydrogen bromide anion

²Σ

C_∞v

205

HBr⁺

hydrogen bromide cation

²Π

C_∞v

206

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

207

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

208

Neon atom

¹S

K_h

209

Neon atom

210

Ne^-

Neon atom anion

²S

K_h

211

Ne⁺

Neon atom cation

²P

K_h

212

Argon atom

¹S

K_h

213

Ar^-

Argon atom anion

²S

K_h

214

Ar⁺

Argon atom cation

²P

K_h

215

Krypton atom

¹S

K_h

216

Kr⁺

Krypton cation

²P

K_h

217

HeLi⁺

Helium Lithium cation

218

NeH

neon hydrogen

²Σ

C_∞v

219

ArH⁺

Argon hydride cation

¹Σ

C_∞v

220

KrH⁺

Protonated Krypton

¹Σ

C_∞v

221

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

222

Li₂

Lithium diatomic

¹Σ_g

D_∞v

223

NaLi

lithium sodium

¹Σ

C_∞v

224

Na₂

Sodium diatomic

¹Σ_g

D_∞h

225

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

226

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

227

LiBe

Lithium Beryllium

²Σ

C_∞v

228

LiMg

Lithium magnesium

²Σ

C_∞v

229

NaBe

Sodium Beryllium

²Σ

C_∞v

230

NaMg

Sodium Magnesium

²Σ

C_∞v

231

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

232

Be₂

Beryllium diatomic

³Π_g

D_∞h

233

BeMg

Beryllium Magnesium

¹Σ

C_∞v

234

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

235

LiB

Lithium boride

³Π

C_∞v

236

LiAl

Lithium Aluminum

237

NaAl

Sodium aluminum

¹Σ

C_∞v

238

BeB

Beryllium monoboride

²Π

C_∞v

239

B₂

Boron diatomic

³Σ_g

D_∞h

240

B₂

Boron diatomic

¹Σ_g

D_∞h

241

B₂

Boron diatomic

⁵Σ_u

D_∞h

242

B₂⁺

Boron diatomic cation

²Π

D_∞h

243

BAl

Boron Aluminum

³Σ

C_∞v

244

Al₂

Aluminum diatomic

³Σ_g

D_∞h

245

BGa

Boron Gallium

³Σ

C_∞v

246

AlGa

Aluminum Gallium

³Σ

C_∞v

247

AlGa

Aluminum Gallium

¹Σ

C_∞v

248

Ga₂

Gallium diatomic

³P_iu

249

HBBH

Diborane(2)

³Σ_G

D_∞h

250

LiBH₄

Lithium borohydride

¹A₁

C_3v

251

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

252

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

253

B₂H₆

Diborane

¹A_g

D_2h

254

B₂H₆⁺

Diborane cation

255

Al₂H₆

dialane

¹A_G

D_2h

256

Ga₂H₆

digallane

¹A_G

D_2h

257

LiC

Lithium Carbide

⁴Σ

C_∞v

258

BeC

Beryllium Carbide

³Σ^-

C_∞v

259

BeC

Beryllium Carbide

260

boron monocarbide

⁴Σ^-

C_∞v

261

AlC

Aluminum carbide

⁴Σ

C_∞v

262

BSi

Boron silicide

⁴Σ

C_∞v

263

BSi

Boron silicide

²Σ

C_∞v

264

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

265

C₂

Carbon diatomic

³Σ_g^-

266

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

267

SiC

silicon monocarbide

³Σ

C_∞v

268

SiC

silicon monocarbide

¹Σ

C_∞v

269

GeC

Germanium monocarbide

¹Σ

C_∞v

270

GeC

Germanium monocarbide

271

SiGe

Silicon Germanium

272

Ge₂

Germanium diatomic

³Σ_g

D_∞h

273

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

274

C₂H

Ethynyl radical

²Σ

C_∞v

275

C₂H^-

Ethynyl anion

¹Σ

C_∞v

276

C₂H₂

Acetylene

¹Σ_g

D_∞h

277

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

278

C₂H₂⁺

acetylene cation

279

CCH₂

vinylidene

¹A₁

C_2v

280

CCH₂

vinylidene

³B₂

C_2v

281

H₂CC^-

vinylidene anion

282

HCCH^-

acetylene anion

283

HCCH^-

acetylene anion

284

Si₂H₂

disilyne

285

Si₂H₂

disilyne

286

Si₂H₂

disilyne

287

Si₂H₂

disilyne

288

CH₃Li

methyl lithium

¹A₁

C_3v

289

CH₂BH

methyleneborane

¹A₁

C_2v

290

C₂H₃

vinyl

²A^'

C_s

291

C₂H₃^-

vinyl anion

¹A^'

C_s

292

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

293

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

294

C₂H₄

Ethylene

¹A_g

D_2h

295

C₂H₄^-

Ethylene anion

²A_g

C_2h

296

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

297

C₂H₄⁺

Ethylene cation

²B₃

D₂

298

Si₂H₄

Disilene

299

Si₂H₄

Disilene

300

Si₂H₄

Disilene

301

CH₃BH₂

methylborane

¹A^'

C_s

302

C₂H₅

Ethyl radical

²A^'

C_s

303

C₂H₅^-

Ethyl anion

¹A^'

C_s

304

C₂H₆

Ethane

¹A_1g

D_3d

305

C₂H₆

Ethane

¹A₁^'

D_3h

306

C₂H₆⁺

ethane cation

²B_g

C_2h

307

Si₂H₆

disilane

¹E_u

D_3d

308

GeH₃CH₃

methyl germane

¹A₁

C_3v

309

C₂H₇⁺

Ethane, protonated

¹A

C₂

310

LiN

Lithium Nitride

³Σ

C_∞v

311

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

312

LiP

Lithium monophosphide

313

LiP

Lithium monophosphide

314

BeN

Beryllium mononitride

⁴Σ

C_∞v

315

BeN

Beryllium mononitride

²Π

C_∞v

316

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

317

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

318

MgN

Magnesium Nitride

319

MgN

Magnesium Nitride

320

BN^-

boron nitride anion

²Σ

C_∞v

321

Boron monophosphide

³Π

C_∞v

322

Boron monophosphide

¹Σ

C_∞v

323

AlP

Aluminum monophosphide

³Σ

C_∞v

324

AlP

Aluminum monophosphide

³Π

C_∞v

325

AlP

Aluminum monophosphide

¹Σ

C_∞v

326

GaN

Gallium mononitride

³Π

C_∞v

327

GaN

Gallium mononitride

¹Σ

C_∞v

328

GaP

Gallium monophosphide

³Σ

C_∞v

329

GaP

Gallium monophosphide

¹Σ

C_∞v

330

GaAs

Gallium arsenide

³Π

331

GaAs

Gallium arsenide

¹Σ

332

boron nitride

³Π

C_∞v

333

boron nitride

¹Σ

C_∞v

334

AlN

Aluminum nitride

³Π_i

C_∞v

335

Cyano radical

²Σ

C_∞v

336

CN^-

cyanide anion

¹Σ

C_∞v

337

SiP

Silicon monophosphide

²Π

C_∞v

338

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

339

N₂

Nitrogen diatomic

340

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

341

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

342

Phosphorus mononitride

¹Σ

C_∞v

343

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

344

AsN

Arsenic mononitride

¹Σ

C_∞v

345

AsP

Arsenic monophosphide

¹Σ

C_∞v

346

As₂

Arsenic diatomic

¹Σ_g

D_∞h

347

HCN

Hydrogen cyanide

¹Σ

C_∞v

348

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

349

HNC⁺

hydrogen isocyanide cation

350

HCP⁺

Phosphaethyne cation

351

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

352

LiNH₂

lithium amide

353

HBNH

Boranimine

¹Σ

C_∞v

354

CNH₂

Aminomethylidyne radical

²B₂

C_2v

355

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

356

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

357

HCNH

methyleneazane

²A^'

CS cis

358

HCNH

methyleneazane

²A^'

CS trans

359

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

360

H₂NN

Isodiazene

361

N₂H₂

(E)-diazene

¹A_g

C_2h

362

N₂H₂

(Z)-Diazene

¹A₁

C_2v

363

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

364

CH₂NH

Methanimine

¹A^'

C_s

365

CH₂NH⁺

Methanimine cation

366

CHNH₂

aminomethylene

367

CHNH₂⁺

Aminocarbene cation

368

CH₂PH

Phosphaethene

¹A^'

C_s

369

BH₂NH₂

Boranamine

370

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

371

N₂H₄

Hydrazine

¹A

C₂

372

N₂H₄⁺

hydrazine cation

²A_G

C_2h

373

CH₃NH₂

methyl amine

¹A^'

C_s

374

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

375

SiH₃NH₂

Silane, amino

376

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

377

BH₃PH₃

borane phosphine

378

BH₃NH₃

borane ammonia

¹A₁

C_3v

379

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

380

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

381

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

382

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

383

N₂H₇⁺

ammonia ammonium dimer

384

LiO

lithium oxide

²Σ

C_∞v

385

LiS

Lithium monosulfide

²Π

C_∞v

386

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

387

NaO

sodium monoxide

²Σ

C_∞v

388

NaS

Sodium sulfide

²Π

C_∞v

389

LiSe

Lithium monoselenide

390

BeO

beryllium oxide

¹Σ

C_∞v

391

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

392

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

393

boron monoxide

²Σ

C_∞v

394

ScO

Scandium monoxide

²Σ

C_∞v

395

GaO

Gallium monoxide

²Σ

C_∞v

396

GaS

Gallium monosulfide

397

Carbon monoxide

¹Σ

C_∞v

398

Carbon monoxide

³Π

C_∞v

399

CO^-

carbon monoxide anion

²Π

C_∞v

400

CO⁺

carbon monoxide cation

²Σ

C_∞v

401

SiO

Silicon monoxide

¹Σ

C_∞v

402

SiS

silicon monosulfide

¹Σ

C_∞v

403

TiO

Titanium monoxide

³Δ

C_∞v

404

CSe

Carbon monoselenide

¹Σ

C_∞v

405

GeO

Germanium monoxide

¹Σ

C_∞v

406

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

407

GeS

Germanium monosulfide

¹Σ

C_∞v

408

SiSe

Silicon Monoselenide

409

SiSe⁺

Silicon Monoselenide cation

410

GeSe

Germanium monoselenide

411

Nitric oxide

²Π

C_∞v

412

NO^-

nitric oxide anion

³Σ

C_∞v

413

Mononitrogen monosulfide

²Π

C_∞v

414

NS^-

nitrogen sulfide anion

³Σ

C_∞v

415

Phosphorus monoxide

²Π

C_∞v

416

phosphorus sulfide

²Σ

C_∞v

417

Vanadium monoxide

⁴Σ^-

418

AsO

Arsenic monoxide

²Π

C_∞v

419

NSe

Nitrogen monoselenide

²Π

C_∞v

420

AsS

Arsenic monosulfide

²Π

C_∞v

421

PSe

Phosphorus monoselenide

²Π

C_∞v

422

AsSe

Arsenic monoselenide

²Π

C_∞v

423

O₂

Oxygen diatomic

³Σ_g

D_∞h

424

O₂

Oxygen diatomic

¹Δ_g

D_∞h

425

O₂^-

oxygen diatomic anion

²Π

D_∞h

426

O₂^--

dioxygen dianion

427

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

428

Sulfur monoxide

³Σ

C_∞v

429

Sulfur monoxide

¹Σ

C_∞v

430

SO⁺

sulfur monoxide cation

²Π

C_∞v

431

S₂

Sulfur diatomic

³Σ_g

D_∞h

432

SeO

Selenium monoxide

³Σ

C_∞v

433

Se₂

Selenium diatomic

³Σ_g

D_∞h

434

LiOH

lithium hydroxide

¹Σ

C_∞v

435

BeOH

beryllium monohydroxide

²A^'

C_s

436

BeOH

beryllium monohydroxide

²Σ

C_∞v

437

HBO

Boron hydride oxide

¹Σ

C_∞v

438

HBS

hydrogen boron sulfide

¹Σ

C_∞v

439

COH

Hydroxymethylidyne

440

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

441

HCO

Formyl radical

²A^'

C_s

442

HCO^-

formyl anion

¹A^'

C_s

443

HCO⁺

Formyl cation

¹Σ

C_∞v

444

HNO

Nitrosyl hydride

¹A^'

C_s

445

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

446

NOH

Hydroxyimidogen

³A^"

C_s

447

NOH⁺

O-protonated nitric oxide

²A^'

C_s

448

HNS

Sulfur imide

¹A^'

C_s

449

HNS^-

Sulfur imide anion

²A

C_s

450

HO₂

Hydroperoxy radical

²A^"

C_s

451

HO₂⁺

Hydroperoxy cation

³A^"

C_s

452

HSO⁺

Sulfur Monoxide, S-protonated

453

SOH

Sulfur Hydroxide

454

SOH⁺

Sulfur Monoxide, protonated

455

HS₂

Thiosulfeno radical

²A^"

C_s

456

H₂CO

Formaldehyde

¹A₁

C_2v

457

H₂CO^-

formaldehyde anion

²A^'

C_s

458

H₂CO^-

formaldehyde anion

459

H₂CO⁺

formaldehyde cation

²B₂

C_2v

460

HOCH

hydroxycarbene

¹A^'

CS trans

461

HOCH

hydroxycarbene

¹A^'

CS cis

462

H₂CS

Thioformaldehyde

¹A₁

C_2v

463

H₂CS^-

thioformaldehyde anion

464

H₂CS^-

thioformaldehyde anion

465

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

466

H₂CSe

Selenoformaldehyde

467

H₂NO

nitroxide

²B₁

C_2v

468

H₂NO

nitroxide

²A^'

C_s

469

H₂O₂

Hydrogen peroxide

¹A

C₂

470

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

471

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

472

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

473

H₂OO

water oxide

474

HOSH

hydrogen thioperoxide

475

H₂S₂

Disulfane

¹A

C₂

476

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

477

H₂Se₂

hydrogen diselenide

478

CH₂OH

Hydroxymethyl radical

²A

C₁

479

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

480

CH₃O^-

methoxy anion

¹A₁

C_3v

481

CH₃O⁺

Methoxy cation

³A₁

C_3v

482

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

483

NH₂OH

hydroxylamine

¹A^'

C_s

484

NH₂OH⁺

Hydroxylamine cation

485

NH₃O

Ammonia Oxide

¹A₁

C_3v

486

H₂POH

Phosphinous acid

¹A₁^'

CS trans

487

H₂POH

Phosphinous acid

¹A₁^'

CS cis

488

H₃PO

Phosphine oxide

¹A₁

C_3v

489

NH₂SH

Thiohydroxylamine

490

NH₂SH

Thiohydroxylamine

491

NH₃S

sulfidoazane

492

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

493

CH₃OH

Methyl alcohol

¹A^'

C_s

494

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

495

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

496

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

497

CH₃OH⁺

Methyl alcohol cation

²A

C₁

498

CH₃SH

Methanethiol

¹A^'

C_s

499

CH₃SH⁺

Methanethiol cation

²A^"

C_s

500

SiH₃OH

silanol

501

NH₂OH₂⁺

protonated hydroxylamine

502

NH₃OH⁺

N-protonated hydroxylamine

503

H₂OH₂O

water dimer

¹A^'

C_s

504

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

505

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

506

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

507

LiF

lithium fluoride

¹Σ

C_∞v

508

LiCl

lithium chloride

¹Σ

C_∞v

509

NaF

sodium fluoride

¹Σ

C_∞v

510

NaF⁺

sodium fluoride cation

²Σ

C_∞v

511

NaCl

Sodium Chloride

¹Σ

C_∞v

512

LiBr

Lithium Bromide

¹Σ

C_∞v

513

LiF⁺

lithium fluoride cation

²Π

C_∞v

514

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

515

BeCl

beryllium monochloride

²Σ

C_∞v

516

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

517

TiCl

Titanium Monochloride

⁴Σ

C_∞v

518

ZnF

Zinc monofluoride

²Σ

C_∞v

519

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

520

Boron monofluoride

¹Σ

C_∞v

521

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

522

AlCl

Aluminum monochloride

¹Σ

C_∞v

523

ScF

Scandium monofluoride

¹Σ

C_∞v

524

BBr

Boron monobromide

¹Σ

C_∞v

525

GaF

Gallium monofluoride

¹Σ

C_∞v

526

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

527

AlBr

Aluminum monobromide

528

GaCl

Gallium monochloride

¹Σ_G

C_∞v

529

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

530

GaBr

Gallium monobromide

531

Fluoromethylidyne

²Π

C_∞v

532

SiF

silicon monofluoride

²Π

C_∞v

533

SiF^-

silicon monofluoride anion

³Σ

C_∞v

534

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

535

SiCl

Clorosilylidyne

²Π

C_∞v

536

CBr

Carbon monobromide

²Π

C_∞v

537

GeF

Germanium monofluoride

²Π

C_∞v

538

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

539

GeCl

Germanium monochloride

²Π

C_∞v

540

GeCl⁺

Germanium monochloride cation

541

SiBr

Silicon monobromide

²Π

C_∞v

542

SiBr⁺

Silicon monobromide cation

543

nitrogen fluoride

³Σ

C_∞v

544

NCl

nitrogen monochloride

³Σ

C_∞v

545

AsF

Arsenic monofluoride

³Σ

C_∞v

546

AsF

Arsenic monofluoride

¹Δ

C_∞v

547

NBr

nitrogen monobromide

³Σ^-

C_∞v

548

AsCl

Arsenic monochloride

³Σ

C_∞v

549

PBr

Phosphorus monobromide

550

Oxygen monofluoride

²Π

C_∞v

551

ClO

Monochlorine monoxide

²Π

C_∞v

552

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

553

Monosulfur monofluoride

²Π

C_∞v

554

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

555

SCl

sulfur monochloride

²Π

C_∞v

556

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

557

BrO

Bromine monoxide

²Π

C_∞v

558

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

559

BrO⁺

Bromine monoxide cation

560

SeF

Selenium monofluoride

²Π

C_∞v

561

SBr

Sulfur monobromide radical

562

SBr⁺

Sulfur monobromide cation

563

SeCl

Selenium monochloride

²Π

C_∞v

564

SeBr

Selenium monobromide

565

BrCl

Bromine monochloride

¹Σ

C_∞v

566

F₂

Fluorine diatomic

¹Σ_g

D_∞h

567

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

568

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

569

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

570

ClF⁺

clorine monofluoride cation

²Π

C_∞v

571

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

572

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

573

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

574

BrF

Bromine monofluoride

¹Σ

C_∞v

575

Br₂

Bromine diatomic

¹Σ_g

D_∞h

576

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

577

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

578

HCF

Fluoromethylene

¹A^'

C_s

579

HCF

Fluoromethylene

³A^"

C_s

580

HCCl

Chloromethylene

¹A^'

C_s

581

HCCl

Chloromethylene

³A^"

C_s

582

HSiF

fluorosilylene

583

HSiCl

Chlorosilylene

584

HSiBr

monobromosilylene

585

CHBr

bromomethylene

¹A^'

C_s

586

CHBr

bromomethylene

³A^"

C_s

587

HOF

Hypofluorous acid

¹A^'

C_s

588

HOCl

hypochlorous acid

¹A^'

C_s

589

HOCl⁺

hypochlorous acid cation

590

HOBr

Hypobromous acid

¹A^'

C_s

591

HOBr⁺

Hypobromous acid cation

²A^"

C_s

592

F₂H⁺

Fluorine, protonated

¹A^'

C_s

593

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

594

ClFH⁺

Chlorine fluoride, F-protonated

595

FClH⁺

Chlorine fluoride, Cl-protonated

596

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

597

CH₂Br

bromomethyl radical

²A^'

C_s

598

CH₂Br

bromomethyl radical

599

CH₂F

fluoromethyl radical

²A

C_s

600

CH₂F⁺

fluoromethyl cation

601

CH₂Cl⁺

chloromethyl cation

602

CH₂Cl

chloromethyl radical

²A^'

C_s

603

CH₂Cl

chloromethyl radical

²B₁

C_2v

604

NH₂Cl

chloramine

¹A^'

C_s

605

CH₃F⁺

methyl fluoride cation

606

CD₃F

methylfluoride-d3

¹A₁

C_3v

607

CH₃F

Methyl fluoride

¹A₁

C_3v

608

CD₃Cl

methyl chloride d3

¹A₁

C_3v

609

CH₃Cl

Methyl chloride

¹A₁

C_3v

610

CH₃Cl⁺

Methyl chloride cation

611

SiH₃F

monofluorosilane

¹A₁

C_3v

612

SiH₃Cl

chlorosilane

¹A₁

C₁

613

CH₃Br

methyl bromide

¹A₁

C_3v

614

GeH₃F

monofluorogermane

615

GeH₃Cl

monochlorogermane

616

SiH₃Br

bromosilane

¹A₁

C_3v

617

NH₃Cl⁺

protonated monochloroammonia

618

CH₃ClH⁺

methyl chloride, protonated

619

NH₄Cl

Ammonium chloride

620

LiNe⁺

Lithium Neon cation

621

Ne₂

Neon diatomic

¹Σ_g

D_∞h

622

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

623

Ar₂

Argon diatomic

¹S_g

D_∞h

624

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

625

Li₃

Lithium trimer

²B₂

C_2v

626

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

627

C₃

carbon trimer

¹Σ_g

D_∞h

628

C₃

carbon trimer

¹A₁

C_2v

629

SiC₂

Silicon dicarbide

630

C₃H₃

cyclopropenyl radical

²A^'

C_s

631

C₃H₄

cyclopropene

¹A₁

C_2v

632

CH₂CCH₂

allene

¹A₁

D_2d

633

CH₃CCH

propyne

¹A^'

C_3v

634

C₃H₅

Allyl radical

²A₂

C_2v

635

C₃H₅

Allyl radical

²A^"

C_s

636

C₃H₅⁺

Allyl cation

¹A₁

C_2v

637

CH₃CHCH

1-propenyl radical

²A^'

C_s

638

C₃H₆

Cyclopropane

¹A₁^'

D_3h

639

CH₂CHCH₃

Propene

¹A^'

C_s

640

C₃H₇

n-Propyl radical

²A^"

C₁

641

C₃H₇⁺

cyclopropane, protonated

642

CH₃CHCH₃

Isopropyl radical

²A

C₂

643

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

644

C₃H₈

Propane

¹A₁

C_2v

645

Si₃H₈

trisilane

646

LiCN

lithium cyanide

¹Σ

C*V LiCN

647

LiCN

lithium cyanide

¹A^'

C_s

648

LiCN

lithium cyanide

¹Σ

C*V LiNC

649

NaCN

Sodium Cyanide

¹Σ

C_∞v

650

NaCN

Sodium Cyanide

¹A

C_s

651

NaCN

Sodium Cyanide

¹Σ

C_∞v

652

ZnCN

Zinc monocyanide

²Σ

C_∞v

653

ZnNC

Zinc isocyanide

²Σ

C_∞v

654

AlCN

Aluminum monocyanide

655

AlNC

Aluminum isocyanide

656

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

657

CNN

Diazocarbene

658

NCN

Cyanoimidogen

³Σ_g

D_∞h

659

NCN

Cyanoimidogen

¹Σ_g

D_∞h

660

N₃

azide radical

²Π_g

D_∞h

661

N₃⁺

azide cation

³Σ_g

D_∞h

662

N₃⁺

azide cation

³Σ

C_∞v

663

HCCN

cyanomethylene

³A^"

C_s

664

HCCN

cyanomethylene

³Σ

C_∞v

665

HCCN

cyanomethylene

666

HN₃

hydrogen azide

¹A^'

C_s

667

HN₃⁺

Hydrazoic acid cation

668

HNCNH

diiminomethane

¹A

C₂

669

NH₂CN

cyanamide

¹A₁

C_2v

670

HNNNH⁺

1,2-Triazadienium

671

NH₂NN⁺

hydrazoic acid, protonated

672

CH₃CN

Acetonitrile

¹A₁

C_3v

673

CH₃CN^-

acetonitrile anion

²E

C_3v

674

CH₃CN^-

acetonitrile anion

²A^'

C_s

675

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

676

CHNCH₂

2H-Azirine

677

CHNHCH

1H-Azirine

678

H₂CCNH

Ethenimine

679

H₂CNCH

methyleneaminomethylene

680

HCCNH₂

Ethynamine

681

HCNCH₂⁺

2H-Azirine cation

682

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

683

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

684

NH₂CNH⁺

cyanamide, cn protonated

685

NH₃CN⁺

cyanamide, amine protonated

686

CH₂CHNH

vinylazine

²A^"

CS cis

687

CH₂CHNH

vinylazine

²A^"

CS trans

688

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

689

CH₃CHNH

ethanimine

¹A^'

CS NH down

690

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

691

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

692

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

693

CH₃CH₂NH₂

Ethylamine

694

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

695

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

696

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

697

Li₂O

dilithium oxide

¹Σ_g

D_∞h

698

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

699

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

700

Li₂S

dilithium sulfide

¹A₁

C_2v

701

Na₂O

disodium monoxide

¹Σ_g

Linear

702

Na₂O

disodium monoxide

¹A₁

C_2v

703

Na₂S

Sodium sulfide

704

Na₂S

Sodium sulfide

705

LiO₂

Lithium dioxide

706

NaO₂

Sodium superoxide

707

CCO

Dicarbon monoxide

³Σ

C_∞v

708

CCO

Dicarbon monoxide

¹Π

C_∞v

709

NCO

isocyanato radical

²Π

C_∞v

710

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

711

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

712

N₂O

Nitrous oxide

¹Σ

C_∞v

713

N₂O^-

Nitrous oxide anion

²A^'

C_s

714

NNS

Nitrogen sulfide

¹Σ

C_∞v

715

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

716

CO₂

Carbon dioxide

¹Σ_g

D_∞h

717

CO₂^-

Carbon dioxide anion

²A₁

C_2v

718

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

719

OCS

Carbonyl sulfide

¹Σ

C_∞v

720

CS₂

Carbon disulfide

¹Σ_g

D_∞h

721

CS₂^-

Carbon disulfide anion

²A₁

C_2v

722

TiO₂

Titanium dioxide

¹A₁

C_2v

723

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

724

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

725

OCSe

Carbonyl selenide

¹Σ

C_∞v

726

SCSe

Carbon sulfide selenide

727

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

728

CSe₂

Carbon diselenide

¹A₁

D_∞h

729

NO₂

Nitrogen dioxide

²A₁

C_2v

730

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

731

NSO

sulfinyl amidogen

732

SNO

Nitrogen oxide sulfide

733

AsO₂

Aresenic dioxide

²A₁

C_2v

734

O₃

Ozone

¹A₁

C_s

735

SO₂

Sulfur dioxide

¹A₁

C_2v

736

SSO

Disulfur monoxide

¹A^'

C_s

737

S₃

Sulfur trimer

¹A₁

C_2v

738

S₃

Sulfur trimer

739

S₃^-

Sulfur trimer anion

²B₁

C_2v

740

S₃⁺

Sulfur trimer cation

²B₂

C_2v

741

SeO₂

Selenium dioxide

¹A₁

C_2v

742

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

743

HCCO

ketenyl radical

²Π

C_∞v

744

HCCO

ketenyl radical

²A^"

C_s

745

HCNO

fulminic acid

¹Σ

C_∞v

746

HCNO

fulminic acid

¹A^'

C_s

747

HNCS

Isothiocyanic acid

748

HSCN

thiocyanic acid

¹A^'

C_s

749

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

750

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

751

HCOO

formate neutral radical

²A^'

C_s

752

HOCO

Hydrocarboxyl radical

¹A^'

cis

753

HOCO

Hydrocarboxyl radical

¹A^'

trans

754

O₃H⁺

protonated ozone

¹A^'

C_s

755

O₃H⁺

protonated ozone

756

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

757

C₂H₂O

Oxirene

¹A₁

C_2v

758

CH₂CO

Ketene

¹A₁

C_2v

759

CH₂CS

Thioketene

760

Be(OH)₂

Beryllium hydroxide

761

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

762

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

763

NH₂NO

Nitrosamide

¹A

C₁

764

H₂COO

Dioxymethyl radical

²A^'

C_s

765

H₂COO⁺

dioxymethyl cation

²A^'

C_s

766

HCOOH

Formic acid

¹A^'

C_s

767

HCOOH

Formic acid

768

H₂O₃

Hydrogen trioxide

¹A

C₂

769

HSSSH

trisulfane

¹A

C₂

770

HSSSH

trisulfane

¹A^'

C_s

771

NaOCH₃

Sodium methoxide

¹A₁

C_3v

772

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

773

BH₃CO

Borane carbonyl

¹A₁

C_3v

774

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

775

CH₂CHO

Vinyloxy radical

²A^"

C_s

776

CH₂COH⁺

ketene, protonated

777

CH₂NOH

formaldoxime

¹A^'

C_s

778

CH₃NO

nitrosomethane

¹A^'

C_s

779

CHONH₂

formamide

¹A^'

Planar

780

CHONH₂

formamide

¹A

Non-Planar

781

CNOH₃

1,2-oxaziridine

¹A

C₁

782

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

783

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

784

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

785

CHSNH₂

thioformamide

786

NHCHSH

Methanimidothioic acid

787

CH₂OOH

CH2OOH radical

²A

C₁

788

C₂H₄O

Ethylene oxide

¹A₁

C_2v

789

C₂H₄O⁺

ethylene oxide cation

790

CH₃CHO

Acetaldehyde

¹A^'

C_s

791

CH₃CHO⁺

acetaldehyde cation

792

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

793

C₂H₄S

Thiirane

¹A₁

C_2v

794

CH₂CHSH

Ethenethiol

795

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

796

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

797

NH₂CHOH⁺

Formamide, O-protonated

798

CH₂(OH)₂

methanediol

¹A

C₂

799

CH₃SSH

Hydrogen methyl disulfide

800

HSCH₂SH

Methanedithiol

801

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

802

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

803

CH₃CH₂O

Ethoxy radical

²A^'

C_s

804

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

805

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

806

CH₃OCH₂

methoxymethyl radical

²A

C₁

807

NH₂CH₂OH

aminomethanol

808

CH₃CH₂SH

ethanethiol

¹A^'

C_s

809

CH₃CH₂SH

ethanethiol

¹A

C₁

810

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

811

CH₃SCH₃⁺

dimethyl sulfide cation

812

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

813

CuF₂

Copper difluoride

²Π_g

D_∞h

814

CNF

iso cyanogen fluoride

¹Σ

C_∞v

815

BrCN

Cyanogen bromide

¹Σ

C_∞v

816

FBO

Boron monofluoride monoxide

817

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

818

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

819

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

820

BeBr₂

Beryllium bromide

821

FCO

Carbonyl fluoride

²A^'

C_s

822

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

823

ClCO

carbonyl monochloride

²A^'

C_s

824

BF₂

Boron difluoride radical

²A₁

C_2v

825

FNO

Nitrosyl fluoride

¹A^'

C_s

826

ClNO

Nitrosyl chloride

¹A^'

C_s

827

FNS

Thionitrosyl fluoride

¹A^'

C_s

828

FSN

Thiazyl fluoride

¹A^'

C_s

829

OPCl

Phosphorus oxychloride

830

BrNO

Nitrosyl bromide

¹A^'

C_s

831

CF₂

Difluoromethylene

¹A₁

D_∞h

832

CF₂

Difluoromethylene

³B₁

C_2v

833

CFCl

chlorofluoromethylene

¹A^'

C_s

834

SiF₂

Silicon difluoride

¹A₁

C_2v

835

SiF₂

Silicon difluoride

³B₁

C_2v

836

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

837

CCl₂^-

dichloromethylene anion

²B₁

C_2v

838

GeF₂

Germanium difluoride

¹A₁

C_2v

839

GeCl₂

Germanium dichloride

¹A₁

C_2v

840

CBr₂

dibromomethylene

¹A₁

C_2v

841

CBr₂

dibromomethylene

³B₁

C_2v

842

FOO⁺

Fluorine dioxide cation

843

OClO

Chlorine dioxide

²B₁

D_∞h

844

OClO^-

Chlorine dioxide anion

¹A^'

C_s

845

ClSO

Sulfur chloride oxide

²A^"

C_s

846

BrOO

Bromine dioxide

847

OBrO

Bromine dioxide radical

²B₁

C_2v

848

PF₂

Phosphorus difluoride

849

PF₂⁺

Phosphorus difluoride cation

850

FClO

chlorosyl fluoride

¹A^'

C_s

851

ClOF

Chlorine hypofluorite

¹A^'

C_s

852

SF₂

sulfur difluoride

¹A₁

C_2v

853

SF₂^-

sulfur difluoride anion

²A^'

C_s

854

SF₂^-

sulfur difluoride anion

²Π

D_∞h

855

SCl₂

Sulfur dichloride

¹A₁

C_2v

856

SeF₂

Selenium difluoride

857

BrOCl

Bromine hypochlorite

¹A^'

C_s

858

SeCl₂

Selenium Dichloride

859

SBr₂

Sulfur dibromide

860

SeBr₂

Selenium dibromide

861

BrOBr

Bromine oxide

¹A₁

C_2v

862

F₃^-

trifluoride anion

¹Σ_g

D_∞h

863

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

864

Br₃^-

tribromide anion

865

SFCl

Sulfur chloride fluoride

866

HCCF

Fluoroacetylene

¹Σ

C_∞v

867

HCCCl

Chloroacetylene

¹Σ

C_∞v

868

HCCBr

bromoacetylene

¹Σ

C_∞v

869

HFCO⁺

formyl fluoride cation

²A^'

C_s

870

COHCl

Formyl chloride

¹A^'

C_s

871

COHBr

Formyl bromide

¹A^'

C_s

872

CHCl₂

dichloromethyl radical

²B₁

C_2v

873

CHCl₂

dichloromethyl radical

²A^'

C_s

874

CHF₂

difluoromethyl radical

²A

C_s

875

CHF₂⁺

difluoromethyl cation

876

CHFCl

Chlorofluoromethyl radical

877

CHCl₂⁺

dichloromethyl cation

878

CHBr₂

dibromomethyl radical

879

HOClO

Chlorous acid

¹A

C₁

880

NHF₂

difluoramine

881

NHCl₂

dichloroamine

882

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

883

SiH₂F₂

difluorosilane

884

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

885

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

886

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

887

CH₂Br₂

dibromomethane

¹A₁

C_2v

888

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

889

CH₃MgBr

Methyl Magnesium Bromide

890

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

891

CH₂FOH

fluoromethanol

892

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

893

CHClCH₃

1-chloroethyl radical

²A

C₁

894

C₂H₅Br

Ethyl bromide

¹A^'

C_s

895

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

896

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

897

C₄

Carbon tetramer

³Σ_g

D_∞h

898

C₄

Carbon tetramer

899

C₄H₂

Diacetylene

¹Σ_g

D_∞h

900

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

901

C₄H₄

cyclobutadiene

¹A_g

D_2h

902

C₄H₄

Tetrahedrane

903

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

904

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

905

C₄H₈

methylcyclopropane

¹A^'

C_s

906

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

907

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

908

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

909

Li₃N

trilithium nitride

¹A^'

D_3h

910

Li₃N

trilithium nitride

¹A₁

C_3v

911

C₂N₂

Cyanogen

¹Σ_g

D_∞h

912

P₄

Phosphorus tetramer

¹A₁

T_d

913

As₄

Arsenic tetramer

¹A₁

T_d

914

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

915

H₂CNCN

cyanamide, methylene

916

HNCCNH

Ethenediimine

917

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

918

CH₃N₃

methyl azide

¹A^'

C_s

919

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

920

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

921

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

922

C₂H₅CN

ethyl cyanide

¹A^'

C_s

923

CH₅N₃

Guanidine

¹A

C₁

924

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

925

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

926

H₂NCHCHNH₂

diaminoethylene

927

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

928

CH₆N₃⁺

guanidinium

¹A₁

D₃

929

CH₇N₃

triaminomethane

930

C₄H₈

cyclobutane

¹A₁

D_2d

931

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

932

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

933

N(SiH₃)₃

trisilylamine

934

(CH₃)₃NH⁺

protonated trimethyl amine

935

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

936

C₃O

Tricarbon monoxide

¹Σ

C_∞v

937

ONNO

NO dimer

¹A_g

trans C2H

938

ONNO

NO dimer

¹A₁

cis C2V

939

S₂N₂

Disulfur dinitride

¹A_G

D_2h

940

CS₃^--

Carbonotrithioate

941

NO₃^-

nitrate anion

¹A₁^'

D_3h

942

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

943

SO₃

Sulfur trioxide

¹A₁^'

D_3h

944

SO₃^--

Sulfate dianion

945

SeO₃

selenium trioxide

¹A₁^'

D_3h

946

S₄

Sulfur tetramer

947

S₄

Sulfur tetramer

948

S₄

Sulfur tetramer

949

HNO₃

Nitric acid

¹A^'

C_s

950

HSO₃

Hydroxysulfonyl radical

²A

C₁

951

NH₂NO₂

nitramide

¹A^'

C_s

952

C₃H₂O

Propadienal

953

C₃H₂O

Propadienal

954

C₂H₂O₂

Ethanedial

¹A_g

C_2h

955

H₂CO₃

Carbonic acid

¹A₁

C_2v

956

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

957

H₂SO₃

Sulfurous acid

¹A^'

C_s

958

CH₃NCO

methylisocyante

959

HOCH₂CN

cyanomethanol

960

CH₃NO₂

Methane, nitro-

¹A^'

C_s

961

NH₂COOH

Carbamic acid

¹A^'

C_s

962

NH₂COOH

Carbamic acid

¹A

C₁

963

H₃AlO₃

Aluminum hydroxide

964

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

965

CH₂CHCHO

Acrolein

¹A^'

C_s

966

CH₂CHCHO

Acrolein

967

NH₂CONH₂

Urea

¹A

C₂

968

NH₂CONH₂

Urea

¹A^'

C_s

969

NH₂CONH₂

Urea

¹A₁

C_2v

970

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

971

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

972

CH₃COCH₂

Acetonyl radical

²A^"

C_s

973

CH₂C(OH)NH₂

1-amino vinyl alchohol

974

CH₃C(OH)=NH

Ethaninidic acid

975

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

976

HCONHCH₃

N-methylformamide

¹A^'

CS cis

977

HCONHCH₃

N-methylformamide

¹A^'

CS trans

978

CH₃CSNH₂

Ethanethioamide

979

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

980

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

981

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

982

C₃H₅OH

Cyclopropanol

¹A

C₁

983

C₃H₆O

2-Propen-1-ol

¹A

C₁

984

C₃H₆O

Acetone enol

¹A^'

C_s

985

C₃H₆O

Oxetane

¹A₁

C_2v

986

C₃H₆O

Oxetane

¹A^'

C_s

987

CH₃CH₂CHO

Propanal

¹A^'

C_s

988

CH₃COCH₃^-

acetone anion

²A^'

C_s

989

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

990

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

991

C₃H₇OH

1-Propanol

992

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

993

Li₂F₂

Lithium fluoride dimer

994

FNO₂

Nitryl fluoride

¹A₁

C_2v

995

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

996

BrONO

Bromine nitrite

¹A^'

CS trans

997

CF₂O

Carbonic difluoride

¹A₁

C_2v

998

CF₂O⁺

Carbonic difluoride cation

999

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1000

Cl₂CS

Thiophosgene

¹A₁

C_2v

1001

COBr₂

Carbonic dibromide

¹A₁

C_2v

1002

BF₃

Borane, trifluoro-

¹A^'

D_3h

1003

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1004

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1005

BF₃⁺

boron trifluoride cation

1006

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1007

BClF₂

Chlorodifluoroborane

1008

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1009

BCl₃⁺

Boron Trichloride cation

1010

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1011

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1012

BBr₃

Boron tribromide

¹A₁^'

D_3h

1013

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1014

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1015

CF₂Cl

difluorochloromethyl radical

1016

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1017

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1018

CFCl₂

dichlorofluoromethyl radical

1019

CBr₃

tribromomethyl radical

1020

FOOF

Perfluoroperoxide

¹A

C₂

1021

ClO₂F

Chloryl fluoride

¹A^'

C_s

1022

F₂SO

Thionyl Fluoride

¹A^'

C_s

1023

ClOOCl

Dichlorine dioxide

¹A

C₂

1024

SSCl₂

Thiothionyl chloride

1025

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1026

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1027

NCl₃

nitrogen trichloride

¹A₁

C_3v

1028

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1029

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1030

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1031

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1032

SF₃

Sulfur trifluoride

²A^'

C_s

1033

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1034

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1035

HClO₃

Chloric Acid

¹A^'

C_s

1036

HClO₃

Chloric Acid

¹A

C₁

1037

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1038

SiHF₃

trifluorosilane

1039

CDCl₃

trichloromethane-d

¹A₁

C_3v

1040

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1041

CHFClBr

fluorochlorobromomethane

¹A

C₁

1042

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1043

CHBr₂F

dibromofluoromethane

1044

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1045

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1046

AsF₃H⁺

Arsenic trifluoride, protonated

1047

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1048

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1049

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1050

CHBrCHBr

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

1051

CHBrCHBr

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

1052

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1053

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1054

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1055

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1056

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1057

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1058

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1059

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1060

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1061

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1062

CH₂CHCH₂F

Allyl Fluoride

1063

CH₂CHCH₂F

Allyl Fluoride

1064

CH₃CHCHF

trans-1-Fluoro-1-propene

1065

CH₂FCH₂OH

2-fluoroethanol

1066

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1067

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1068

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1069

CH₂FCH₂CH₃

1-Fluoropropane

1070

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1071

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1072

B₅H₉

pentaborane9

1073

C₅H₄

pentatetraene

1074

C₅H₆

Propellane

¹A₁

D_3h

1075

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1076

C₅H₈

1-pentyne

¹A^'

C_s

1077

C₅H₈

Bicyclo[1.1.1]pentane

1078

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1079

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1080

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1081

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1082

C₄H₄N

pyrrolide radical

²A₂

C_2v

1083

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1084

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1085

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1086

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1087

C₄H₅N

Pyrrole

¹A₁

C_2v

1088

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1089

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1090

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1091

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1092

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1093

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1094

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1095

B₂O₃

diboron trioxide

1096

B₂O₃

diboron trioxide

1097

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1098

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1099

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1100

HOONO₂

peroxy nitric acid

¹A

C₁

1101

HSO₄^-

bisulfate anion

¹A^'

C_s

1102

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1103

CHOCOOH

oxo acetic acid

¹A^'

C_s

1104

CHOOCHO

diformyl ether

1105

C₃H₃NO

Isoxazole

¹A^'

C_s

1106

C₃H₃NS

Thiazole

1107

H₃PO₄

Phosphoric Acid

¹A

C₃

1108

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1109

C₄H₄Se

selenophene

1110

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1111

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1112

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1113

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1114

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1115

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1116

CH₂CHSCHCH₂

Divinyl sulfide

1117

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1118

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1119

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1120

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1121

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1122

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1123

C₄H₉SH

1-Butanethiol

1124

BrONO₂

Bromine nitrate

¹A^'

C_s

1125

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1126

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1127

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1128

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1129

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1130

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1131

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1132

CBrCl₂F

bromodichlorofluoromethane

1133

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1134

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1135

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1136

CBr₂ClF

dibromochlorofluoromethane

1137

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1138

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1139

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1140

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1141

SeF₄

Selenium tetrafluoride

1142

SCl₄

Sulfur tetrachloride

1143

CF₃OH

trifluoromethanol

¹A^'

C_s

1144

CH₂ClCCCl

1,3-dichloropropyne

1145

CHCl₂CCH

3,3-dichloropropyne

1146

CHCl₂CHO

dichloroacetaldehyde

1147

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1148

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1149

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1150

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1151

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1152

CH₂FCH₂CH₂F

1,3-difluoropropane

1153

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1154

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1155

C₂H₂N₂O

Furazan

1156

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1157

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1158

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1159

C₆H₅^-

phenyl anion

¹A₁

C_2v

1160

C₆H₆

Prismane

1161

C₆H₆

Benzene

¹A_1g

D_6h

1162

C₆H₆

Benzvalene

¹A₁

C_2v

1163

C₆H₆

Dewar Benzene

1164

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1165

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1166

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1167

C₆H₈

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

¹A^'

C_2h

1168

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1169

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1170

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1171

C₆H₁₂

hex-1-ene

¹A^'

C_s

1172

N₃P₃

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

1173

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1174

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1175

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1176

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1177

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1178

C₃H₂O₃

vinylene carbonate

1179

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1180

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1181

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1182

C₅H₆O

2H-Pyran

1183

C₅H₆O

2-methylfuran

¹A^'

C_s

1184

C₅H₆O

3-Methylfuran

¹A^'

C_s

1185

C₅H₆O

Pentadienal

1186

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1187

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1188

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1189

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1190

C₅H₈O

Cyclopentanone

¹A

C₂

1191

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1192

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1193

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1194

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1195

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1196

C₄F₂

difluorobutadiyne

1197

C₂ClF₃

Ethene, chlorotrifluoro-

1198

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1199

CFClCClF

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

¹A_G

C_2h

1200

CFClCFCl

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

¹A₁

C_2v

1201

C₂Br₄

tetrabromoethene

1202

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1203

SiF₅^-

silicon pentafluoride anion

1204

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1205

SF₅

Sulfur pentafluoride

²A₁

C_4v

1206

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1207

CHFClCHClF

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

¹A_G

C_i

1208

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1209

CHFClCHFCl

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

¹A

C₂

1210

CHCl₂CHCl₂

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

1211

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1212

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1213

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1214

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1215

C₄H₈O₂

Butanoic acid

¹A

C₁

1216

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1217

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1218

CH(CN)₃

tricyanomethane

1219

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1220

C₅H₈O₂

Acetylacetone

¹A

C₂

1221

C₇H₁₀

Norbornene

1222

F₂CCCF₂

tetrafluoroallene

1223

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1224

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1225

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1226

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1227

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1228

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1229

S₄N₄

Tetrasulfur tetranitride

1230

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1231

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1232

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1233

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1234

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1235

C₃F₆

hexafluoropropene

1236

C₈H₁₈O

1-Octanol

1237

C₄F₆

perfluorobutadiene

¹A_g

C_2h

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	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	K	Potassium atom	k
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu	Copper atom	cu
13	Cu^-	Copper atom anion	cu-
14	Cu⁺	Copper atom cation	cu+
15	LiH^-	lithium hydride anion	lih-
16	NaH^-	sodium hydride anion	nah-
17	KH	Potassium hydride	kh
18	KH⁺	Potassium hydrogen cation	kh+
19	CuH	Copper monohydride	cuh
20	Ca	Calcium atom	ca
21	Ca^-	Calcium atom anion	ca-
22	Ca⁺	Calcium atom cation	ca+
23	Zn	Zinc atom	zn
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	BeH^-	berylium monohydride anion	beh-
27	BeH⁺	beryllium monohydride cation	beh+
28	MgH^-	magnesium monohydride anion	mgh-
29	MgH⁺	magnesium monohydride cation	mgh+
30	CaH	Calcium monohydride	cah
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	CaH₂	Calcium Hydride	cah2
34	ZnH₂	Zinc hydride	znh2
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₄^-	Aluminum tetrahydride anion	alh4-
46	Ti	Titanium atom	ti
47	Ti^-	Titanium atom anion	ti-
48	Ti⁺	Titanium atom cation	ti+
49	Sn	Tin atom	sn
50	Sn⁺	Tin cation	sn+
51	CH^-	methylidyne anion	ch-
52	CH⁺	Methylidyne cation	ch+
53	SiH₂^-	silicon dihydride anion	sih2-
54	SiH₂⁺	silicon dihydride cation	sih2+
55	SiH₃^-	Silyl anion	sih3-
56	SnH₄	Stannane	snh4
57	Sb	Antimony atom	sb
58	NH	Imidogen	nh
59	NH^-	Imidogen anion	nh-
60	NH⁺	imidogen cation	nh+
61	PH^-	phosphorus monohydride anion	ph-
62	PH⁺	phosphorus monohydride cation	ph+
63	SbH	Antimony monohydride	sbh
64	ND₂	Amidogen-d2	nd2
65	NH₂^-	amino anion	nh2-
66	PH₂	Phosphino radical	ph2
67	PH₂^-	Phosphino anion	ph2-
68	PH₂⁺	Phosphino cation	ph2+
69	ND₃	Ammonia-d3	nd3
70	SbH₃	Stibine	sbh3
71	Cr	Chromium atom	cr
72	Te	Tellurium atom	te
73	Te⁺	Tellurium atom cation	te+
74	DO	Hydroxyl-d	od
75	DS	Mercapto-d	ds
76	TeH	Telluryl radical	teh
77	D₂O	Deuterium oxide	d2o
78	D₂S	Hydrogen sulfide-d2	d2s
79	H₂Te	Hydrogen Telluride	h2te
80	Mn	Manganese atom	mn
81	I	Iodine atom	iodine
82	I^-	Iodine atom anion	iodine-
83	I⁺	Iodine atom cation	iodine+
84	DCl	Hydrochloric acid-d	dcl
85	HI	Hydrogen iodide	hi
86	HI⁺	Hydrogen iodide cation	hi+
87	H₂F⁺	dihydrogen fluoride cation	h2f+
88	H₂I⁺	Iodonium	h2i+
89	Fe	Iron atom	fe
90	Xe	Xenon atom	xe
91	NeH⁺	neon hydrogen cation	neh+
92	XeH⁺	Xenon, protonated	xeh+
93	Co	Cobalt atom	cobalt
94	Ni	Nickel atom	ni
95	Li₂^-	lithium diatomic anion	li2-
96	NaLi^-	lithium sodium anion	lina-
97	NaLi⁺	lithium sodium cation	lina+
98	LiK	Lithium Potassium	lik
99	NaK	Sodium Potassium	nak
100	NaK⁺	Sodium Potassium diatomic cation	nak+
101	K₂	Potassium diatomic	k2
102	Cu₂	Copper diatomic	cu2
103	Be₂^-	Beryllium diatomic anion	be2-
104	Be₂⁺	Beryllium diatomic cation	be2+
105	Mg₂^-	magnesium diatomic anion	mg2-
106	Mg₂⁺	magnesium diatomic cation	mg2+
107	Ca₂	Calcium diatomic	ca2
108	B₂^-	Boron diatomic anion	b2-
109	Al₂^-	aluminum diatomic anion	al2-
110	Al₂⁺	aluminum diatomic cation	al2+
111	CaC	Calcium monocarbide	cac
112	BC^-	boron monocarbide anion	bc-
113	BC⁺	boron monocarbide cation	bc+
114	C₂^-	carbon diatomic anion	c2-
115	SiC^-	silicon monocarbide anion	sic-
116	SiC⁺	silicon monocarbide cation	sic+
117	Si₂	Silicon diatomic	si2
118	Si₂^-	silcon diatomic anion	si2-
119	Si₂⁺	silcon diatomic cation	si2+
120	C₂H⁺	Ethynyl cation	c2h+
121	ZnCH₂	Zinc methylene	znch2
122	CuCH₃	monomethyl copper	cuch3
123	ZnCH₃	Zinc monomethyl	znch3
124	CH₃CH	methylmethylene	ch3ch
125	CH₂SiH₂	silaethylene	ch2sih2
126	C₂H₅⁺	Ethyl cation	c2h5+
127	CH₃SiH₃	methyl silane	ch3sih3
128	BeN^-	Beryllium mononitride anion	ben-
129	AlN^-	aluminum mononitride anion	aln-
130	AlN⁺	aluminum mononitride cation	aln+
131	BN⁺	boron nitride cation	bn+
132	CN⁺	Cyano cation	cn+
133	CP	Carbon monophosphide	cp
134	CP^-	carbon monophosphide anion	cp-
135	CP⁺	carbon monophosphide cation	cp+
136	SiN	Silicon nitride	sin
137	SiN^-	silicon mononitride anion	sin-
138	SiN⁺	silicon mononitride cation	sin+
139	SiP^-	Silicon monophosphide anion	sip-
140	SiP⁺	Silicon monophosphide cation	sip+
141	TiN	Titanium mononitride	tin
142	PN^-	phosphorus nitride anion	pn-
143	PN⁺	phosphorus nitride cation	pn+
144	P₂^-	phosphorus diatomic anion	p2-
145	P₂⁺	phosphorus diatomic cation	p2+
146	SbN	Antimony nitride	sbn
147	HNB	hydrogen nitrogen boron	hnb
148	HNC	hydrogen isocyanide	hnc
149	HCN^-	Hydrogen cyanide anion	hcn-
150	HCP	Phosphaethyne	hcp
151	NNH	Dinitrogen monohydride	nnh
152	HPO	Hydrogen phosphorus oxide	hpo
153	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
154	H₂CN⁺	hydrocyanonium cation	h2cn+
155	P₂H₄	Diphosphine	p2h4
156	CH₃PH₂	Methyl phosphine	ch3ph2
157	CH₃NH₃⁺	protonated methylamine	ch3nh3+
158	LiO^-	lithium oxide anion	lio-
159	LiO⁺	lithium oxide cation	lio+
160	NaO^-	sodium oxide anion	nao-
161	NaO⁺	sodium oxide cation	nao+
162	KO	Potassium monoxide	ko
163	KO⁺	Potassium monoxide cation	ko+
164	CuO	Copper Monoxide	cuo
165	BeO^-	Beryllium monoxide anion	beo-
166	BeS	beryllium sulfide	bes
167	MgO	magnesium oxide	mgo
168	MgO^-	magnesium oxide anion	mgo-
169	MgO⁺	magnesium oxide cation	mgo+
170	CaO	Calcium monoxide	cao
171	MgS	magnesium sulfide	mgs
172	MgS^-	magnesium sulfide anion	mgs-
173	MgS⁺	magnesium sulfide cation	mgs+
174	CaS	Calcium sulfide	cas
175	ZnO	zinc monoxide	zno
176	BeS^-	Beryllium monosulfide anion	bes-
177	BeS⁺	Beryllium monosulfide cation	bes+
178	BO^-	boron monoxide anion	bo-
179	AlO	Aluminum monoxide	alo
180	AlO^-	Aluminum monoxide anion	alo-
181	AlO⁺	aluminum monoxide cation	alo+
182	BS	boron sulfide	bs
183	BS^-	boron monosulfide anion	bs-
184	BS⁺	boron monosulfide cation	bs+
185	AlS	Aluminum sulfide	als
186	AlS^-	aluminum monosulfide anion	als-
187	AlS⁺	aluminum monosulfide cation	als+
188	BO⁺	boron monoxide cation	bo+
189	CS	carbon monosulfide	cs
190	CS^-	carbon monosulfide anion	cs-
191	CS⁺	carbon monosulfide cation	cs+
192	SiO^-	silicon monoxide anion	sio-
193	SiO⁺	silicon monoxide cation	sio+
194	SiS^-	silicon monosulfide anion	sis-
195	SiS⁺	silicon monosulfide cation	sis+
196	CSe^-	Carbon monoselenide anion	cse-
197	CSe⁺	Carbon monoselenide cation	cse+
198	NO⁺	nitric oxide cation	no+
199	NS⁺	nitrogen sulfide cation	ns+
200	PO^-	phosphorus monoxide anion	po-
201	PO⁺	phosphorus monoxide cation	po+
202	PS^-	phosphorus monosulfide anion	ps-
203	PS⁺	phosphorus monosulfide cation	ps+
204	SO^-	sulfur monoxide anion	so-
205	S₂^-	sulfur diatomic anion	s2-
206	S₂⁺	sulfur diatomic cation	s2+
207	SeO^-	selenium monoxide anion	seo-
208	SeO⁺	selenium monoxide cation	seo+
209	SeS	Selenium monosulfide	ses
210	SeS^-	selenium monosulfide anion	ses-
211	SeS⁺	selenium monosulfide cation	ses+
212	TeO	Tellurium monoxide	teo
213	Se₂^-	selenium diatomic anion	se2-
214	Se₂⁺	selenium diatomic cation	se2+
215	Te₂	Tellurium diatomic	te2
216	NaOH	sodium hydroxide	naoh
217	KOH	Potassium hydroxide	koh
218	MgOH	magnesium hydroxide	mgoh
219	CaOH	Calcium monohydroxide	caoh
220	HCS	Thioformyl radical	hcs
221	HCS^-	Thioformyl anion	hcs-
222	HCS⁺	Thioformyl cation	hcs+
223	HNO^-	Nitrosyl hydride anion	hno-
224	HO₂^-	Hydroperoxy anion	ho2-
225	CH₃O	Methoxy radical	ch3o
226	CH₃S	thiomethoxy	ch3s
227	CH₃SeH	Methane selenol	ch3seh
228	H₂ONH₃	Water Ammonia Dimer	h2onh3
229	LiCl^-	lithium chloride anion	licl-
230	LiCl⁺	lithium chloride cation	licl+
231	NaF^-	sodium fluoride anion	naf-
232	KF	Potassium Fluoride	kf
233	NaCl^-	sodium chloride anion	nacl-
234	NaCl⁺	sodium chloride cation	nacl+
235	KCl	Potassium Chloride	kcl
236	CuF	Copper monofluoride	cuf
237	LiBr^-	lithium bromide anion	libr-
238	LiBr⁺	lithium bromide cation	libr+
239	CuCl	Copper monochloride	cucl
240	NaBr	Sodium Bromide	nabr
241	NaBr^-	sodium bromide anion	nabr-
242	NaBr⁺	sodium bromide cation	nabr+
243	KBr	Potassium Bromide	kbr
244	LiI	Lithium Iodide	lii
245	NaI	Sodium Iodide	nai
246	KI	Potassium Iodide	ki
247	LiF^-	lithium fluoride anion	lif-
248	BeF	Beryllium monofluoride	bef
249	BeF⁺	Beryllium monofluoride cation	bef+
250	MgF	Magnesium monofluoride	mgf
251	MgF^-	magnesium fluoride anion	mgf-
252	CaF	Calcium monofluoride	caf
253	MgCl	magnesium monochloride	mgcl
254	MgCl^-	magnesium monochloride anion	mgcl-
255	MgCl⁺	magnesium monochloride cation	mgcl+
256	CaCl	calcium monochloride	cacl
257	ZnF^-	Zinc monofluoride anion	znf-
258	ZnF⁺	Zinc monofluoride cation	znf+
259	ZnCl	Zinc monochloride	zncl
260	CaBr	Calcium monobromide	cabr
261	BeCl^-	beryllium monochloride anion	becl-
262	BF^-	Boron monofluoride anion	bf-
263	BF⁺	Boron monofluoride cation	bf+
264	AlF^-	Aluminum monofluoride anion	alf-
265	AlF⁺	Aluminum monofluoride cation	alf+
266	BCl	boron monochloride	bcl
267	BCl^-	boron monochloride anion	bcl-
268	BCl⁺	boron monochloride cation	bcl+
269	AlCl^-	aluminum monochloride anion	alcl-
270	AlCl⁺	aluminum monochloride cation	alcl+
271	AlI	Aluminum monoiodide	ali
272	CF^-	carbon monofluoride anion	cf-
273	CF⁺	carbon monofluoride cation	cf+
274	CCl	carbon monochloride	ccl
275	CCl^-	carbon monochloride anion	ccl-
276	CCl⁺	carbon monochloride cation	ccl+
277	SiCl^-	silicon monochloride anion	sicl-
278	SiCl⁺	silicon monochloride cation	sicl+
279	NF^-	nitrogen monofluorine anion	nf-
280	NF⁺	nitrogen monofluoirde cation	nf+
281	NCl^-	nitrogen monochloride anion	ncl-
282	NCl⁺	nitrogen monochloride cation	ncl+
283	PF	phosphorus monofluoride	pf
284	PF^-	phosphorus monofluoride anion	pf-
285	PF⁺	phosphorus monofluoride cation	pf+
286	PCl	phosphorus chloride	pcl
287	PCl^-	phosphorus monochloride anion	pcl-
288	PCl⁺	phosphorus monochloride cation	pcl+
289	SbF	Antimony monofluoride	sbf
290	SbCl	Antimony monochloride	sbcl
291	FO^-	flourine oxide anion	fo-
292	FO⁺	fluorine monoxide cation	fo+
293	ClO^-	chlorine monoxide anion	clo-
294	SF^-	sulfur monofluoride anion	sf-
295	SCl^-	sulfur monochloride anion	scl-
296	IO	Iodine monoxide	io
297	ClF^-	clorine monofluoride anion	clf-
298	BrF^-	bromine fluoride anion	brf-
299	BrF⁺	bromine fluoride cation	brf+
300	BrCl^-	bromine chloride anion	brcl-
301	BrCl⁺	bromine chloride cation	brcl+
302	IF	Iodine monofluoride	if
303	ICl	Iodine monochloride	icl
304	IBr	Iodine monobromide	ibr
305	I₂	Iodine diatomic	i2
306	I₂⁺	Iodine diatomic cation	i2+
307	DOCl	Hypochlorous acid-d	docl
308	HOI	Hypoiodous acid	hoi
309	FHF	Hydrogen difluoride	fhf
310	NH₂F	monofluoroamine	nh2f
311	H₂F₂	Hydrogen fluoride dimer	h2f2
312	CH₃I	methyl iodide	ch3i
313	SiH₃I	Silyl Iodide	sih3i
314	C₃⁺	carbon trimer cation	c3+
315	C₃H₃	Propargyl radical	propargyl
316	C₃H₃^-	Propargyl anion	c3h3-
317	C₃H₃⁺	cyclopropenyl cation	cpr+
318	C₃H₃⁺	Propargyl cation	c3h3+
319	Zn(CH₃)₂	dimethyl zinc	dmz
320	SiH₂(CH₃)₂	dimethylsilane	dms
321	KCN	Potassium cyanide	kcn
322	CuCN	Copper cyanide	cucn
323	N₃^-	azide anion	n3-
324	HCNN	diazomethyl radical	hcnn
325	CH₂N₂	diazirine	ch2n2
326	CH₂NN	diazomethane	ch2nn
327	CH₃NC	methyl isocyanide	ch3nc
328	NHCHNH₂	aminomethanimine	cn2h4
329	C₂H₅N	Aziridine	c2h5n
330	CH₂CHNH₂	aminoethene	aminoethene
331	CH₂NCH₃	N-methylmethanimine	nmm
332	NH₂BHNH₂	diaminoborane	nh2bhnh2
333	CH₃NHCH₃	Dimethylamine	ch3nhch3
334	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
335	CNO^-	fulminate	cno-
336	NCO^-	cyanate	nco-
337	SCN	thiocyanato radical	scn
338	SCN^-	thiocyanide anion	scn-
339	BO₂	Boron dioxide	bo2
340	N₂O⁺	Nitrous oxide cation	n2o+
341	OCS⁺	Carbonyl sulfide cation	cos+
342	SiO₂	silicon dioxide	sio2
343	CS₂⁺	Carbon disulfide cation	cs2+
344	SCTe	Carbon sulfide Telluride	scte
345	NO₂^-	Nitrogen dioxide anion	no2-
346	PO₂	Phosphorus dioxide	po2
347	PO₂^-	Phosphorus dioxide anion	po2-
348	PO₂⁺	Phosphorus dioxide cation	po2+
349	O₃^-	Ozone anion	o3-
350	O₃⁺	Ozone cation	o3+
351	SO₂^-	Sulfur dioxide anion	so2-
352	SO₂⁺	Sulfur dioxide cation	so2+
353	TeO₂	Tellurium Dioxide	teo2
354	CS₂H⁺	Carbon disulfide, protonated	cs2h+
355	HNCO	Isocyanic acid	hnco
356	HOCN	cyanic acid	hocn
357	HCO₂^-	formate anion	hco2-
358	HNNO	nitrosoazane	hnno
359	HOCO⁺	Hydrocarboxyl cation	hoco+
360	HNO₂	Nitrous acid	hno2
361	HNO₂⁺	nitrous acid cation	hno2+
362	CH₂CO⁺	Ketene cation	ch2co+
363	HCCOH	ethynol	hccoh
364	CH₂O₂	Dioxirane	diox
365	CH₃CO	Acetyl radical	ch3co
366	CH₃CO^-	Acetyl anion	ch3co-
367	CH₃CO⁺	acetyl cation	ch3co+
368	CH₃OO	methylperoxy radical	ch3oo
369	CH₃OO^-	methylperoxy anion	ch3oo-
370	CH₃OO⁺	methylperoxy cation	ch3oo+
371	CH₂CHOH	ethenol	ch2choh
372	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
373	CH₃OOH	Methyl peroxide	ch3ooh
374	H₂OH₂CO	water formaldehyde dimer	h2oh2co
375	CH₃CH₂OH	Ethanol	etoh
376	CH₃OCH₃	Dimethyl ether	meome
377	CH₃OHH₂O	methanol water dimer	ch3ohh2o
378	H₂OCH₃OH	water methanol dimer	h2och3oh
379	ZnF₂	Zinc difluoride	znf2
380	FCN	Cyanogen fluoride	fcn
381	ClCN	chlorocyanogen	clcn
382	ICN	Cyanogen iodide	icn
383	MgCl₂	Magnesium dichloride	mgcl2
384	CaCl₂	Calcium Chloride	cacl2
385	ZnCl₂	Zinc dichloride	zncl2
386	CaBr₂	Calcium dibromide	cabr2
387	CaF₂	Calcium difluoride	caf2
388	INO	Nitrosyl iodide	ino
389	CF₂^-	Difluoromethylene anion	cf2-
390	CF₂⁺	Difluoromethylene cation	cf2+
391	CCl₂	dichloromethylene	ccl2
392	CCl₂⁺	dichloromethylene cation	ccl2+
393	SiCl₂	Dichlorosilylene	sicl2
394	FOO	Dioxygen monofluoride radical	foo
395	ClOO	chloroperoxy radical	cloo
396	ClOO⁺	chloroperoxy cation	cloo+
397	OClO⁺	Chlorine dioxide cation	oclo+
398	ClS₂	Sulfur chloride	cls2
399	NF₂	Difluoroamino radical	nf2
400	NF₂⁺	Difluoroamino cation	nf2+
401	F₂O	Difluorine monoxide	f2o
402	SF₂⁺	sulfur difluoride cation	sf2+
403	Cl₂O	Dichlorine monoxide	cl2o
404	I₃^-	triiodide	i3-
405	HCCF⁺	fluoroacetylene cation	hccf+
406	HFCO	formyl fluoride	hfco
407	BHF₂	Difluoroborane	bhf2
408	BHCl₂	Borane, dichloro-	bhcl2
409	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
410	CH₂FCl	fluorochloromethane	ch2fcl
411	CH₂FI	fluoroiodomethane	ch2fi
412	CH₂ClI	chloroiodomethane	ch2cli
413	CH₂BrI	bromoiodomethane	ch2bri
414	CH₂I₂	Diiodomethane	ch2i2
415	CH₂CHF⁺	fluoroethene cation	ch2chf+
416	C₂H₃Cl	Ethene, chloro-	ch2chcl
417	C₂H₃Br	vinyl bromide	c2h3br
418	C₂H₃I	Vinyl iodide	c2h3i
419	CH₃OCl	methyl hypochlorite	ch3ocl
420	C₂H₅F	fluoroethane	c2h5f
421	CH₃CH₂Cl	Ethyl chloride	c2h5cl
422	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
423	C₂H₅I	Ethyl iodide	c2h5i
424	XeF₂	Xenon difluoride	xef2
425	C₄⁺	Carbon tetramer cation	c4+
426	C₂H₃CCH	1-Buten-3-yne	c2h3cch
427	H₂CCCCH₂	Butatriene	h2cccch2
428	C₄H₆	1-Methylcyclopropene	c3100047
429	C₄H₆	Cyclobutene	c822355
430	C₄H₆	Methylenecyclopropane	c6142730
431	CH₂CCHCH₃	1,2-Butadiene	butad12
432	CH₃CCCH₃	2-Butyne	c503173
433	CH₃CHCHCH₂	methylallyl radical	c4h7
434	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
435	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
436	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
437	B(CH₃)₃	trimethylborane	bme3
438	Al(CH₃)₃	trimethyl aluminum	tma
439	C(CH₃)₃	Tert-butyl radical	tbutyl
440	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
441	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
442	CH₃CH(CH₃)CH₃	Isobutane	isobutane
443	SiH(CH₃)₃	trimethylsilane	trimsi
444	C₂N₂⁺	Cyanogen cation	c2n2+
445	HCCCN	Cyanoacetylene	hcccn
446	C₃H₃N	acrylonitrile	ch2chcn
447	C₃H₇N	Cyclopropylamine	cpram
448	C₃H₇N	Azetidine	azet
449	C₂H₈N₂	Ethylenediamine	ethdiam
450	CH₃NHNHCH₃	dimethyl hydrazine	dmh
451	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
452	N(CH₃)₃	Trimethylamine	trimeam
453	As(CH₃)₃	trimethyl arsine	tmas
454	Li₂O₂	dilithium dioxide	li2o2
455	K₂O₂	dipotassium dioxide	k2o2
456	B₂O₂	Diboron dioxide	b2o2
457	CO₃^--	carbonate	co3--
458	NO₃	Nitrogen trioxide	no3
459	SO₃^-	Sulfur trioxide anion	so3-
460	SO₃⁺	Sulfur trioxide cation	so3+
461	TeO₃	Tellurium trioxide	teo3
462	HCO₃^-	bicarbonate anion	hco3-
463	C₂H₂CO	cyclopropenone	c2h2co
464	HCCCHO	2-propynal	hcccho
465	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
466	H₂CS₃	thiocarbonic acid	h2cs3
467	C₂H₃NO	Nitrosoethylene	c2h3no
468	CH₃COO^-	acetate anion	ch3coo-
469	CH₃ONO	Methyl nitrite	ch3ono
470	H₃BO₃	Boric acid	h3bo3
471	C₃H₄O	2-Propyn-1-ol	c107197
472	C₃H₄O	allenol	c9000071
473	C₃H₄O	Cyclopropanone	cpone
474	C₃H₄O	Methylketene	c6004440
475	NH₂CONH₂⁺	Urea cation	urea+
476	NH₂CSNH₂	Thiourea	thiourea
477	C₂H₄O₂	1,3-dioxetane	c2h4o2
478	CH₃COOH	Acetic acid	ch3cooh
479	CH₃OCHO	methyl formate	ch3ocho
480	CHOCH₂OH	hydroxy acetaldehyde	haa
481	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
482	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
483	HCOOHH₂O	Formic acid water dimer	hcoohh2o
484	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
485	CH₃CONH₂	Acetamide	acetamide
486	C₂H₅OO	ethylperoxy radical	c2h5oo
487	C₃H₆O	Propylene oxide	prox
488	CH₃COCH₃	Acetone	acetone
489	C₃H₆S	Thietane	thietane
490	C₃H₆S	Thiirane, methyl-	methiirane
491	C₂H₆O₂	1,2-Ethanediol	ethdiol
492	CH₃OOCH₃	dimethylperoxide	dmp
493	CH₃SOCH₃	Dimethyl sulfoxide	dmso
494	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
495	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
496	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
497	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
498	C₃H₇SH	1-Propanethiol	prsh
499	CH₃CHSHCH₃	2-Propanethiol	isoprsh
500	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme

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+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

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+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

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

100

NaK⁺

Sodium Potassium diatomic cation

nak+

101

K₂

Potassium diatomic

102

Cu₂

Copper diatomic

cu2

103

Be₂^-

Beryllium diatomic anion

be2-

104

Be₂⁺

Beryllium diatomic cation

be2+

105

Mg₂^-

magnesium diatomic anion

mg2-

106

Mg₂⁺

magnesium diatomic cation

mg2+

107

Ca₂

Calcium diatomic

ca2

108

B₂^-

Boron diatomic anion

b2-

109

Al₂^-

aluminum diatomic anion

al2-

110

Al₂⁺

aluminum diatomic cation

al2+

111

CaC

Calcium monocarbide

cac

112

BC^-

boron monocarbide anion

bc-

113

BC⁺

boron monocarbide cation

bc+

114

C₂^-

carbon diatomic anion

c2-

115

SiC^-

silicon monocarbide anion

sic-

116

SiC⁺

silicon monocarbide cation

sic+

117

Si₂

Silicon diatomic

si2

118

Si₂^-

silcon diatomic anion

si2-

119

Si₂⁺

silcon diatomic cation

si2+

120

C₂H⁺

Ethynyl cation

c2h+

121

ZnCH₂

Zinc methylene

znch2

122

CuCH₃

monomethyl copper

cuch3

123

ZnCH₃

Zinc monomethyl

znch3

124

CH₃CH

methylmethylene

ch3ch

125

CH₂SiH₂

silaethylene

ch2sih2

126

C₂H₅⁺

Ethyl cation

c2h5+

127

CH₃SiH₃

methyl silane

ch3sih3

128

BeN^-

Beryllium mononitride anion

ben-

129

AlN^-

aluminum mononitride anion

aln-

130

AlN⁺

aluminum mononitride cation

aln+

131

BN⁺

boron nitride cation

bn+

132

CN⁺

Cyano cation

cn+

133

Carbon monophosphide

134

CP^-

carbon monophosphide anion

cp-

135

CP⁺

carbon monophosphide cation

cp+

136

SiN

Silicon nitride

sin

137

SiN^-

silicon mononitride anion

sin-

138

SiN⁺

silicon mononitride cation

sin+

139

SiP^-

Silicon monophosphide anion

sip-

140

SiP⁺

Silicon monophosphide cation

sip+

141

TiN

Titanium mononitride

tin

142

PN^-

phosphorus nitride anion

pn-

143

PN⁺

phosphorus nitride cation

pn+

144

P₂^-

phosphorus diatomic anion

p2-

145

P₂⁺

phosphorus diatomic cation

p2+

146

SbN

Antimony nitride

sbn

147

HNB

hydrogen nitrogen boron

hnb

148

HNC

hydrogen isocyanide

hnc

149

HCN^-

Hydrogen cyanide anion

hcn-

150

HCP

Phosphaethyne

hcp

151

NNH

Dinitrogen monohydride

nnh

152

HPO

Hydrogen phosphorus oxide

hpo

153

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

154

H₂CN⁺

hydrocyanonium cation

h2cn+

155

P₂H₄

Diphosphine

p2h4

156

CH₃PH₂

Methyl phosphine

ch3ph2

157

CH₃NH₃⁺

protonated methylamine

ch3nh3+

158

LiO^-

lithium oxide anion

lio-

159

LiO⁺

lithium oxide cation

lio+

160

NaO^-

sodium oxide anion

nao-

161

NaO⁺

sodium oxide cation

nao+

162

Potassium monoxide

163

KO⁺

Potassium monoxide cation

ko+

164

CuO

Copper Monoxide

cuo

165

BeO^-

Beryllium monoxide anion

beo-

166

BeS

beryllium sulfide

bes

167

MgO

magnesium oxide

mgo

168

MgO^-

magnesium oxide anion

mgo-

169

MgO⁺

magnesium oxide cation

mgo+

170

CaO

Calcium monoxide

cao

171

MgS

magnesium sulfide

mgs

172

MgS^-

magnesium sulfide anion

mgs-

173

MgS⁺

magnesium sulfide cation

mgs+

174

CaS

Calcium sulfide

cas

175

ZnO

zinc monoxide

zno

176

BeS^-

Beryllium monosulfide anion

bes-

177

BeS⁺

Beryllium monosulfide cation

bes+

178

BO^-

boron monoxide anion

bo-

179

AlO

Aluminum monoxide

alo

180

AlO^-

Aluminum monoxide anion

alo-

181

AlO⁺

aluminum monoxide cation

alo+

182

boron sulfide

183

BS^-

boron monosulfide anion

bs-

184

BS⁺

boron monosulfide cation

bs+

185

AlS

Aluminum sulfide

als

186

AlS^-

aluminum monosulfide anion

als-

187

AlS⁺

aluminum monosulfide cation

als+

188

BO⁺

boron monoxide cation

bo+

189

carbon monosulfide

190

CS^-

carbon monosulfide anion

cs-

191

CS⁺

carbon monosulfide cation

cs+

192

SiO^-

silicon monoxide anion

sio-

193

SiO⁺

silicon monoxide cation

sio+

194

SiS^-

silicon monosulfide anion

sis-

195

SiS⁺

silicon monosulfide cation

sis+

196

CSe^-

Carbon monoselenide anion

cse-

197

CSe⁺

Carbon monoselenide cation

cse+

198

NO⁺

nitric oxide cation

no+

199

NS⁺

nitrogen sulfide cation

ns+

200

PO^-

phosphorus monoxide anion

po-

201

PO⁺

phosphorus monoxide cation

po+

202

PS^-

phosphorus monosulfide anion

ps-

203

PS⁺

phosphorus monosulfide cation

ps+

204

SO^-

sulfur monoxide anion

so-

205

S₂^-

sulfur diatomic anion

s2-

206

S₂⁺

sulfur diatomic cation

s2+

207

SeO^-

selenium monoxide anion

seo-

208

SeO⁺

selenium monoxide cation

seo+

209

SeS

Selenium monosulfide

ses

210

SeS^-

selenium monosulfide anion

ses-

211

SeS⁺

selenium monosulfide cation

ses+

212

TeO

Tellurium monoxide

teo

213

Se₂^-

selenium diatomic anion

se2-

214

Se₂⁺

selenium diatomic cation

se2+

215

Te₂

Tellurium diatomic

te2

216

NaOH

sodium hydroxide

naoh

217

KOH

Potassium hydroxide

koh

218

MgOH

magnesium hydroxide

mgoh

219

CaOH

Calcium monohydroxide

caoh

220

HCS

Thioformyl radical

hcs

221

HCS^-

Thioformyl anion

hcs-

222

HCS⁺

Thioformyl cation

hcs+

223

HNO^-

Nitrosyl hydride anion

hno-

224

HO₂^-

Hydroperoxy anion

ho2-

225

CH₃O

Methoxy radical

ch3o

226

CH₃S

thiomethoxy

ch3s

227

CH₃SeH

Methane selenol

ch3seh

228

H₂ONH₃

Water Ammonia Dimer

h2onh3

229

LiCl^-

lithium chloride anion

licl-

230

LiCl⁺

lithium chloride cation

licl+

231

NaF^-

sodium fluoride anion

naf-

232

Potassium Fluoride

233

NaCl^-

sodium chloride anion

nacl-

234

NaCl⁺

sodium chloride cation

nacl+

235

KCl

Potassium Chloride

kcl

236

CuF

Copper monofluoride

cuf

237

LiBr^-

lithium bromide anion

libr-

238

LiBr⁺

lithium bromide cation

libr+

239

CuCl

Copper monochloride

cucl

240

NaBr

Sodium Bromide

nabr

241

NaBr^-

sodium bromide anion

nabr-

242

NaBr⁺

sodium bromide cation

nabr+

243

KBr

Potassium Bromide

kbr

244

LiI

Lithium Iodide

lii

245

NaI

Sodium Iodide

nai

246

Potassium Iodide

247

LiF^-

lithium fluoride anion

lif-

248

BeF

Beryllium monofluoride

bef

249

BeF⁺

Beryllium monofluoride cation

bef+

250

MgF

Magnesium monofluoride

mgf

251

MgF^-

magnesium fluoride anion

mgf-

252

CaF

Calcium monofluoride

caf

253

MgCl

magnesium monochloride

mgcl

254

MgCl^-

magnesium monochloride anion

mgcl-

255

MgCl⁺

magnesium monochloride cation

mgcl+

256

CaCl

calcium monochloride

cacl

257

ZnF^-

Zinc monofluoride anion

znf-

258

ZnF⁺

Zinc monofluoride cation

znf+

259

ZnCl

Zinc monochloride

zncl

260

CaBr

Calcium monobromide

cabr

261

BeCl^-

beryllium monochloride anion

becl-

262

BF^-

Boron monofluoride anion

bf-

263

BF⁺

Boron monofluoride cation

bf+

264

AlF^-

Aluminum monofluoride anion

alf-

265

AlF⁺

Aluminum monofluoride cation

alf+

266

BCl

boron monochloride

bcl

267

BCl^-

boron monochloride anion

bcl-

268

BCl⁺

boron monochloride cation

bcl+

269

AlCl^-

aluminum monochloride anion

alcl-

270

AlCl⁺

aluminum monochloride cation

alcl+

271

AlI

Aluminum monoiodide

ali

272

CF^-

carbon monofluoride anion

cf-

273

CF⁺

carbon monofluoride cation

cf+

274

CCl

carbon monochloride

ccl

275

CCl^-

carbon monochloride anion

ccl-

276

CCl⁺

carbon monochloride cation

ccl+

277

SiCl^-

silicon monochloride anion

sicl-

278

SiCl⁺

silicon monochloride cation

sicl+

279

NF^-

nitrogen monofluorine anion

nf-

280

NF⁺

nitrogen monofluoirde cation

nf+

281

NCl^-

nitrogen monochloride anion

ncl-

282

NCl⁺

nitrogen monochloride cation

ncl+

283

phosphorus monofluoride

284

PF^-

phosphorus monofluoride anion

pf-

285

PF⁺

phosphorus monofluoride cation

pf+

286

PCl

phosphorus chloride

pcl

287

PCl^-

phosphorus monochloride anion

pcl-

288

PCl⁺

phosphorus monochloride cation

pcl+

289

SbF

Antimony monofluoride

sbf

290

SbCl

Antimony monochloride

sbcl

291

FO^-

flourine oxide anion

fo-

292

FO⁺

fluorine monoxide cation

fo+

293

ClO^-

chlorine monoxide anion

clo-

294

SF^-

sulfur monofluoride anion

sf-

295

SCl^-

sulfur monochloride anion

scl-

296

Iodine monoxide

297

ClF^-

clorine monofluoride anion

clf-

298

BrF^-

bromine fluoride anion

brf-

299

BrF⁺

bromine fluoride cation

brf+

300

BrCl^-

bromine chloride anion

brcl-

301

BrCl⁺

bromine chloride cation

brcl+

302

Iodine monofluoride

303

ICl

Iodine monochloride

icl

304

IBr

Iodine monobromide

ibr

305

I₂

Iodine diatomic

306

I₂⁺

Iodine diatomic cation

i2+

307

DOCl

Hypochlorous acid-d

docl

308

HOI

Hypoiodous acid

hoi

309

FHF

Hydrogen difluoride

fhf

310

NH₂F

monofluoroamine

nh2f

311

H₂F₂

Hydrogen fluoride dimer

h2f2

312

CH₃I

methyl iodide

ch3i

313

SiH₃I

Silyl Iodide

sih3i

314

C₃⁺

carbon trimer cation

c3+

315

C₃H₃

Propargyl radical

propargyl

316

C₃H₃^-

Propargyl anion

c3h3-

317

C₃H₃⁺

cyclopropenyl cation

cpr+

318

C₃H₃⁺

Propargyl cation

c3h3+

319

Zn(CH₃)₂

dimethyl zinc

dmz

320

SiH₂(CH₃)₂

dimethylsilane

dms

321

KCN

Potassium cyanide

kcn

322

CuCN

Copper cyanide

cucn

323

N₃^-

azide anion

n3-

324

HCNN

diazomethyl radical

hcnn

325

CH₂N₂

diazirine

ch2n2

326

CH₂NN

diazomethane

ch2nn

327

CH₃NC

methyl isocyanide

ch3nc

328

NHCHNH₂

aminomethanimine

cn2h4

329

C₂H₅N

Aziridine

c2h5n

330

CH₂CHNH₂

aminoethene

331

CH₂NCH₃

N-methylmethanimine

nmm

332

NH₂BHNH₂

diaminoborane

nh2bhnh2

333

CH₃NHCH₃

Dimethylamine

ch3nhch3

334

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

335

CNO^-

fulminate

cno-

336

NCO^-

cyanate

nco-

337

SCN

thiocyanato radical

scn

338

SCN^-

thiocyanide anion

scn-

339

BO₂

Boron dioxide

bo2

340

N₂O⁺

Nitrous oxide cation

n2o+

341

OCS⁺

Carbonyl sulfide cation

cos+

342

SiO₂

silicon dioxide

sio2

343

CS₂⁺

Carbon disulfide cation

cs2+

344

SCTe

Carbon sulfide Telluride

scte

345

NO₂^-

Nitrogen dioxide anion

no2-

346

PO₂

Phosphorus dioxide

po2

347

PO₂^-

Phosphorus dioxide anion

po2-

348

PO₂⁺

Phosphorus dioxide cation

po2+

349

O₃^-

Ozone anion

o3-

350

O₃⁺

Ozone cation

o3+

351

SO₂^-

Sulfur dioxide anion

so2-

352

SO₂⁺

Sulfur dioxide cation

so2+

353

TeO₂

Tellurium Dioxide

teo2

354

CS₂H⁺

Carbon disulfide, protonated

cs2h+

355

HNCO

Isocyanic acid

hnco

356

HOCN

cyanic acid

hocn

357

HCO₂^-

formate anion

hco2-

358

HNNO

nitrosoazane

hnno

359

HOCO⁺

Hydrocarboxyl cation

hoco+

360

HNO₂

Nitrous acid

hno2

361

HNO₂⁺

nitrous acid cation

hno2+

362

CH₂CO⁺

Ketene cation

ch2co+

363

HCCOH

ethynol

hccoh

364

CH₂O₂

Dioxirane

diox

365

CH₃CO

Acetyl radical

ch3co

366

CH₃CO^-

Acetyl anion

ch3co-

367

CH₃CO⁺

acetyl cation

ch3co+

368

CH₃OO

methylperoxy radical

ch3oo

369

CH₃OO^-

methylperoxy anion

ch3oo-

370

CH₃OO⁺

methylperoxy cation

ch3oo+

371

CH₂CHOH

ethenol

ch2choh

372

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

373

CH₃OOH

Methyl peroxide

ch3ooh

374

H₂OH₂CO

water formaldehyde dimer

h2oh2co

375

CH₃CH₂OH

Ethanol

etoh

376

CH₃OCH₃

Dimethyl ether

meome

377

CH₃OHH₂O

methanol water dimer

ch3ohh2o

378

H₂OCH₃OH

water methanol dimer

h2och3oh

379

ZnF₂

Zinc difluoride

znf2

380

FCN

Cyanogen fluoride

fcn

381

ClCN

chlorocyanogen

clcn

382

ICN

Cyanogen iodide

icn

383

MgCl₂

Magnesium dichloride

mgcl2

384

CaCl₂

Calcium Chloride

cacl2

385

ZnCl₂

Zinc dichloride

zncl2

386

CaBr₂

Calcium dibromide

cabr2

387

CaF₂

Calcium difluoride

caf2

388

INO

Nitrosyl iodide

ino

389

CF₂^-

Difluoromethylene anion

cf2-

390

CF₂⁺

Difluoromethylene cation

cf2+

391

CCl₂

dichloromethylene

ccl2

392

CCl₂⁺

dichloromethylene cation

ccl2+

393

SiCl₂

Dichlorosilylene

sicl2

394

FOO

Dioxygen monofluoride radical

foo

395

ClOO

chloroperoxy radical

cloo

396

ClOO⁺

chloroperoxy cation

cloo+

397

OClO⁺

Chlorine dioxide cation

oclo+

398

ClS₂

Sulfur chloride

cls2

399

NF₂

Difluoroamino radical

nf2

400

NF₂⁺

Difluoroamino cation

nf2+

401

F₂O

Difluorine monoxide

f2o

402

SF₂⁺

sulfur difluoride cation

sf2+

403

Cl₂O

Dichlorine monoxide

cl2o

404

I₃^-

triiodide

i3-

405

HCCF⁺

fluoroacetylene cation

hccf+

406

HFCO

formyl fluoride

hfco

407

BHF₂

Difluoroborane

bhf2

408

BHCl₂

Borane, dichloro-

bhcl2

409

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

410

CH₂FCl

fluorochloromethane

ch2fcl

411

CH₂FI

fluoroiodomethane

ch2fi

412

CH₂ClI

chloroiodomethane

ch2cli

413

CH₂BrI

bromoiodomethane

ch2bri

414

CH₂I₂

Diiodomethane

ch2i2

415

CH₂CHF⁺

fluoroethene cation

ch2chf+

416

C₂H₃Cl

Ethene, chloro-

ch2chcl

417

C₂H₃Br

vinyl bromide

c2h3br

418

C₂H₃I

Vinyl iodide

c2h3i

419

CH₃OCl

methyl hypochlorite

ch3ocl

420

C₂H₅F

fluoroethane

c2h5f

421

CH₃CH₂Cl

Ethyl chloride

c2h5cl

422

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

423

C₂H₅I

Ethyl iodide

c2h5i

424

XeF₂

Xenon difluoride

xef2

425

C₄⁺

Carbon tetramer cation

c4+

426

C₂H₃CCH

1-Buten-3-yne

c2h3cch

427

H₂CCCCH₂

Butatriene

h2cccch2

428

C₄H₆

1-Methylcyclopropene

c3100047

429

C₄H₆

Cyclobutene

c822355

430

C₄H₆

Methylenecyclopropane

c6142730

431

CH₂CCHCH₃

1,2-Butadiene

butad12

432

CH₃CCCH₃

2-Butyne

c503173

433

CH₃CHCHCH₂

methylallyl radical

c4h7

434

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

435

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

436

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

437

B(CH₃)₃

trimethylborane

bme3

438

Al(CH₃)₃

trimethyl aluminum

tma

439

C(CH₃)₃

Tert-butyl radical

tbutyl

440

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

441

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

442

CH₃CH(CH₃)CH₃

Isobutane

isobutane

443

SiH(CH₃)₃

trimethylsilane

trimsi

444

C₂N₂⁺

Cyanogen cation

c2n2+

445

HCCCN

Cyanoacetylene

hcccn

446

C₃H₃N

acrylonitrile

ch2chcn

447

C₃H₇N

Cyclopropylamine

cpram

448

C₃H₇N

Azetidine

azet

449

C₂H₈N₂

Ethylenediamine

ethdiam

450

CH₃NHNHCH₃

dimethyl hydrazine

dmh

451

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

452

N(CH₃)₃

Trimethylamine

trimeam

453

As(CH₃)₃

trimethyl arsine

tmas

454

Li₂O₂

dilithium dioxide

li2o2

455

K₂O₂

dipotassium dioxide

k2o2

456

B₂O₂

Diboron dioxide

b2o2

457

CO₃^--

carbonate

co3--

458

NO₃

Nitrogen trioxide

no3

459

SO₃^-

Sulfur trioxide anion

so3-

460

SO₃⁺

Sulfur trioxide cation

so3+

461

TeO₃

Tellurium trioxide

teo3

462

HCO₃^-

bicarbonate anion

hco3-

463

C₂H₂CO

cyclopropenone

c2h2co

464

HCCCHO

2-propynal

hcccho

465

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

466

H₂CS₃

thiocarbonic acid

h2cs3

467

C₂H₃NO

Nitrosoethylene

c2h3no

468

CH₃COO^-

acetate anion

ch3coo-

469

CH₃ONO

Methyl nitrite

ch3ono

470

H₃BO₃

Boric acid

h3bo3

471

C₃H₄O

2-Propyn-1-ol

c107197

472

C₃H₄O

allenol

c9000071

473

C₃H₄O

Cyclopropanone

cpone

474

C₃H₄O

Methylketene

c6004440

475

NH₂CONH₂⁺

Urea cation

urea+

476

NH₂CSNH₂

Thiourea

thiourea

477

C₂H₄O₂

1,3-dioxetane

c2h4o2

478

CH₃COOH

Acetic acid

ch3cooh

479

CH₃OCHO

methyl formate

ch3ocho

480

CHOCH₂OH

hydroxy acetaldehyde

haa

481

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

482

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

483

HCOOHH₂O

Formic acid water dimer

hcoohh2o

484

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

485

CH₃CONH₂

Acetamide

acetamide

486

C₂H₅OO

ethylperoxy radical

c2h5oo

487

C₃H₆O

Propylene oxide

prox

488

CH₃COCH₃

Acetone

acetone

489

C₃H₆S

Thietane

thietane

490

C₃H₆S

Thiirane, methyl-

methiirane

491

C₂H₆O₂

1,2-Ethanediol

ethdiol

492

CH₃OOCH₃

dimethylperoxide

dmp

493

CH₃SOCH₃

Dimethyl sulfoxide

dmso

494

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

495

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

496

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

497

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

498

C₃H₇SH

1-Propanethiol

prsh

499

CH₃CHSHCH₃

2-Propanethiol

isoprsh

500

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

501

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

502

Na₂F₂

Sodium Fluoride Dimer

na2f2

503

Na₂Cl₂

Disodium dichloride

na2cl2

504

C₂F₂

difluoroacetylene

c2f2

505

C₂Cl₂

dichloroacetylene

c2cl2

506

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

507

ClNO₂

Nitryl chloride

clno2

508

ClONO

chlorine nitrite

clono

509

N₂F₂

(Z)-Difluorodiazene

n2f2_z

510

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

511

CCl₂O

Phosgene

cl2co

512

AlF₂Cl

Aluminum chloride difluoride

alclf2

513

ScF₃

Scandium trifluoride

ScF3

514

AlFCl₂

Aluminum dichloride fluoride

alcl2f

515

AlCl₃

Aluminum trichloride

alcl3

516

AlBr₃

Aluminum Bromide

albr3

517

ClO₃

Chlorine trioxide

clo3

518

ClO₃^-

chlorate anion

clo3-

519

BrO₃^-

Bromate anion

bro3-

520

CF₃

Trifluoromethyl radical

cf3

521

CCl₃

Trichloromethyl radical

ccl3

522

CCl₃^-

Trichloromethyl anion

ccl3-

523

CCl₃⁺

Trichloromethyl cation

ccl3+

524

SiCl₃

trichlorosilyl radical

sicl3

525

SiCl₃⁺

trichlorosilyl cation

sicl3+

526

FSSF

Difluorodisulfane

fssf

527

S₂F₂

Thio-thionyl fluoride

s2f2

528

SOCl₂

thionyl chloride

socl2

529

SeOCl₂

selenium oxychloride

seocl2

530

NF₃⁺

Nitrogen trifluoride cation

nf3+

531

PF₃

Phosphorus trifluoride

pf3

532

PCl₃

Phosphorus trichloride

pcl3

533

SbF₃

Antimony Trifluoride

sbf3

534

SbCl₃

Antimony Trichloride

sbcl3

535

AsBr₃

Arsenic tribromide

asbr3

536

NI₃

Nitrogen triiodide

ni3

537

PI₃

Phosphorus triiodide

pi3

538

ClSSCl

Disulfur dichloride

s2cl2

539

BrF₃

Bromine trifluoride

brf3

540

IF₃

iodone trifluoride

if3

541

CHF₂Cl

difluorochloromethane

chf2cl

542

CHFCl₂

fluorodichloromethane

chfcl2

543

CHCl₃

Chloroform

chcl3

544

SiHCl₃

Trichlorosilane

sihcl3

545

CHF₂I

difluoroiodomethane

chf2i

546

CHFClI

fluorochloroiodomethane

chfcli

547

CHCl₂I

dichloroiodomethane

chcl2i

548

CHBr₃

bromoform

chbr3

549

CHI₃

Iodoform

chi3

550

C₂H₂F₂

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

c2h2f2e

551

C₂H₂F₂

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

c2h2f2z

552

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

553

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

554

CHClCHCl

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

chclchcle

555

CHClCHCl

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

chclchclz

556

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

557

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

558

CH₃COF

Acetyl fluoride

ch3cof

559

CH₂ClCHO

chloroacetaldehyde

ch2clcho

560

CH₃COCl

Acetyl Chloride

ch3cocl

561

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

562

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

563

CH₂CFCH₃

2-fluoropropene

2fpro

564

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

565

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

566

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

567

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

568

CH₃CH₂CH₂Br

n-propyl bromide

prbr

569

CH₃CHBrCH₃

i-propyl bromide

iprbr

570

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

571

C₅H₅

cyclopentadienyl radical

c5h5

572

C₅H₅^-

cylopentadienyl anion

c5h5-

573

C₅H₆

1,3-Cyclopentadiene

c542927

574

C₅H₆

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

c78808

575

C₅H₆

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

c2004695

576

C₅H₆

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

c1574409

577

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

578

C₅H₆

Cyclopropylacetylene

c6746947

579

C₅H₇

1,3-pentadienyl radical

pdyl

580

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

581

C₅H₈

1,2-Pentadiene

c591957

582

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

583

C₅H₈

1,3-Pentadiene, (E)-

c2004708

584

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

585

C₅H₈

1,4-Pentadiene

c591935

586

C₅H₈

2,3-Pentadiene

c591968

587

C₅H₈

Cyclobutane, methylene-

c1120565

588

C₅H₈

Cyclopentene

c142290

589

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

590

C₅H₁₀

1-Butene, 2-methyl-

c563462

591

C₅H₁₀

2-Butene, 2-methyl-

c513359

592

C₅H₁₀

2-Pentene, (E)-

c646048

593

C₅H₁₀

2-Pentene, (Z)-

c627203

594

C₅H₁₀

Cyclopentane

c287923

595

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

596

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

597

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

598

C₅H₁₂

Butane, 2-methyl-

buta2

599

C₅H₁₂

Pentane

pentane

600

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

601

Si(CH₃)₄

tetramethylsilane

tms

602

N₂O₃

Dinitrogen trioxide

n2o3

603

C₃H₂N₂

Malononitrile

c3h2n2

604

C₂H₃N₃

1H-1,2,4-Triazole

c288880

605

C₃H₄N₂

1H-Pyrazole

1hpyraz

606

C₄H₅N

(E)-2-Butenenitrile

c627269

607

C₄H₅N

(Z)-2-Butenenitrile

c1190767

608

C₄H₅N

2H-pyrrole

pyrrole2

609

C₄H₅N

3H-pyrrole

pyrrole3

610

C₄H₅N

Cyclopropanecarbonitrile

c5500210

611

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

612

C₃H₆N₂

3-Aminopropionitrile

c151188

613

C₅H₈

Bicyclo[2.1.0]pentane

c185944

614

C₅H₈

Spiropentane

c157404

615

C₄H₉N

Cyclobutylamine

cbam

616

C₄H₉N

Pyrrolidine

pyrrolidine

617

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

618

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

619

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

620

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

621

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

622

NH(C₂H₅)₂

diethylamine

dea

623

C₃O₂⁺

Carbon suboxide cation

c3o2+

624

CaCO₃

Calcium Carbonate

caco3

625

PO₄^---

phosphate

po4---

626

SO₄^--

sulfate

so4--

627

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

628

H₂SO₄

Sulfuric acid

h2so4

629

H₂SeO₄

Selenic acid

h2seo4

630

C₃H₃NO

Oxazole

oxazole

631

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

632

CH₃NO₃

Methyl nitrate

ch3no3

633

C₄H₄O

Furan

furan

634

C₄H₄O⁺

Furan cation

furan+

635

C₄H₄S

Thiophene

furans

636

C₃H₄O₂

β–Propiolactone

beta

637

C₃H₄O₂

2-Propenoic acid

propenoic2

638

C₃H₄O₂

Methyl glyoxal

megly

639

C₃H₄O₂

propanedial

640

C₃H₄O₂

propenalol

641

HOCHCCHOH

allenediol

aldiol

642

C₂H₄O₃

trioxolane124

triox

643

CH₂CHCONH₂

Acrylamide

c79061

644

CH₅N₃S

Hydrazinecarbothioamide

c79196

645

H₂NCH₂COOH

Glycine

glycine

646

C₄H₆O

cis-2-butenal

butenal2c

647

C₄H₆O

Cyclobutanone

cbutone

648

C₄H₆O

Furan, 2,3-dihydro-

furan23h

649

C₄H₆O

Furan, 2,5-dihydro-

furan25h

650

CHOCHCHCH₃

2-Butenal

butenal2

651

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

652

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

653

C₂H₆N₂O

Urea, methyl-

c598505

654

C₃H₆O₂

1,3-Dioxolane

dioxolane

655

CH₃COOCH₃

methyl acetate

aame

656

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

657

C₃H₇NO

dimethylformamide

dmf

658

C₃H₇NO

Propanamide

propanam

659

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

660

C₄H₈O

Cyclobutanol

c2919235

661

C₄H₈O

Furan, tetrahydro-

thf

662

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

663

CH₃COCH₂CH₃

2-Butanone

buta2one

664

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

665

CHOCH₂CH₂CH₃

Butanal

butanal

666

C₃H₈O₂

1,3-Propanediol

c504632

667

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

668

C₃H₈O₂

Methane, dimethoxy-

c109875

669

C₃H₈O₂

Propylene glycol

c57556

670

C₃H₈S₂

1,3-Propanedithiol

c109808

671

C₄H₁₀O

1-Butanol

butanol1

672

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

673

C₄H₁₀O

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

butanol2

674

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

675

C₄H₁₀O

Ethoxy ethane

etoet

676

C₄H₁₀O

Propane, 2-methoxy-

c598538

677

C₄H₁₀O⁺

1-Butanol cation

butanol1+

678

C₂H₅SC₂H₅

Diethyl sulfide

etset

679

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

680

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

681

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

682

FNO₃

Fluorine nitrate

fno3

683

ClONO₂

Chlorine nitrate

clono2

684

TiCl₄

Titanium tetrachloride

ticl4

685

ClO₄^-

perchlorate anion

clo4-

686

BF₄^-

tetrafluoroboron anion

bf4-

687

ClFO₃

Perchloryl fluoride

clfo3

688

SO₂Cl₂

Sulfuryl chloride

so2cl2

689

F₃NO

Nitrogen trifluoride oxide

f3no

690

F₃PO

Phosphoryl fluoride

pf3o

691

Cl₃PO

Phosphoryl chloride

pcl3o

692

CF₄

Carbon tetrafluoride

cf4

693

SiF₄

Silicon tetrafluoride

sif4

694

CFCl₃

Trichloromonofluoromethane

cfcl3

695

CCl₄

Carbon tetrachloride

ccl4

696

CCl₄⁺

Carbon tetrachloride cation

ccl4+

697

SiCl₄

Silane, tetrachloro-

sicl4

698

CF₃I

trifluoroiodomethane

cf3i

699

CCl₃I

trichloroiodomethane

ccl3i

700

CFBr₃

fluorotribromomethane

cfbr3

701

CFClBrI

fluorochlorobromoiodomethane

cfclbri

702

CF₂I₂

difluorodiiodomethane

cf2i2

703

CBr₄

Carbon tetrabromide

cbr4

704

CCl₂I₂

dichlorodiiodomethane

ccl2i2

705

SiBr₄

Silicon tetrabromide

sibr4

706

CBr₃I

tribromoiododmethane

cbr3i

707

GeBr₄

Germanium tetrabromide

gebr4

708

CI₄

tetraiodomethane

ci4

709

SiI₄

silicon tetraiodide

sii4

710

C₂HF₃

Trifluoroethylene

c2hf3

711

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

712

CHClCCl₂

Trichloroethylene

chclccl2

713

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

714

HClO₄

perchloric acid

hclo4

715

HSO₃F

Fluorosulfonic acid

hso3f

716

CHClCCHCl

1,3-dichloroallene

chclcchcl

717

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

718

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

719

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

720

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

721

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

722

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

723

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

724

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

725

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

726

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

727

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

728

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

729

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

730

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

731

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

732

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

733

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

734

CH₃CClCHCH₃

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

bute2cl2e

735

CH₃CClCHCH₃

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

bute2cl2z

736

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

737

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

738

C₄H₉F

1-fluorobutane

butaf1

739

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

740

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

741

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

742

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

743

XeF₄

Xenon tetrafluoride

xef4

744

C₆H₄

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

c6h4e

745

C₆H₄

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

c6h4z

746

C₆H₄

Benzyne

benzyne

747

C₆H₅

phenyl

748

C₆H₆

1,2,4,5-Hexatetraene

ht1245

749

C₆H₆

2,4-Hexadiyne

hexadiyne

750

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

751

C₆H₆⁺

Benzene cation

c6h6+

752

C₆H₈

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

c821078

753

C₆H₈

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

hexatri135

754

C₆H₈

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

hetr234c

755

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

756

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

757

C₆H₈

3-Methylenecyclopentene

c930267

758

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

759

C₆H₈

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

c30830207

760

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

761

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

762

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

763

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

764

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

765

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

766

C₆H₁₀

1-Hexyne

hexyne1

767

C₆H₁₀

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

hexdi24ee

768

C₆H₁₀

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

hexdi24ez

769

C₆H₁₀

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

hexdi24zz

770

C₆H₁₀

2-Hexyne

c764352

771

C₆H₁₀

cyclohexene

772

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

773

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

774

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

775

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

776

C₆H₁₂

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

dmcb12t

777

C₆H₁₂

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

dmcb13t

778

C₆H₁₂

(E)-2-Hexene

e2hexene

779

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

780

C₆H₁₂

(E)-hex-3-ene

e3hexene

781

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

782

C₆H₁₂

(Z)-hex-3-ene

z3hexene

783

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

784

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

785

C₆H₁₂

3-methylenepentane

c760214

786

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

787

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

788

C₆H₁₂

Cyclohexane

cyclohexane

789

C₆H₁₂

Cyclopentane, methyl-

c96377

790

C₆H₁₂

Ethylcyclobutane

c4806615

791

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

792

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

793

C₆H₁₄

Hexane

hexane

794

C₆H₁₄

Pentane, 2-methyl-

penta2

795

C₆H₁₄

Pentane, 3-methyl-

penta3

796

C₄N₂

2-Butynedinitrile

c4n2

797

C₂H₂N₄

sym-tetrazine

ttz

798

C₃H₃N₃

1,3,5-Triazine

triazine135

799

CH₃N₅

5-Aminotetrazole

c4418615

800

C₄H₄N₂

1,3-Diazine

diazine13

801

C₄H₄N₂

Pyrazine

pyrazine

802

C₄H₄N₂

Pyridazine

pyridazine

803

C₄H₄N₂

Succinonitrile

c110612

804

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

805

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

806

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

807

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

808

C₅H₅N

E-2,4-pentadienenitrile

bdcn

809

C₅H₅N

Pyridine

pyridine

810

B₃N₃H₆

borazine

811

C₆H₆

Fulvene

fulvene

812

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

813

C₅H₇N

(E)-2-Pentenenitrile

c26294984

814

C₅H₇N

(E)-3-Pentenenitrile

c16529661

815

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

816

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

817

C₅H₇N

Cyclobutanecarbonitrile

c4426113

818

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

819

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

820

C₅H₉N

Pentanenitrile

c110598

821

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

822

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

823

C₅H₁₁N

Cyclopentanamine

cypentam

824

C₅H₁₁N

Piperidine

piper

825

C₄H₁₂N₂

1,2-Butanediamine

c4426486

826

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

827

Li₂CO₃

Lithium Carbonate

li2co3

828

C₂O₄^--

oxalate anion

c2o4

829

C₂H₂O₄

Oxalic Acid

oxalic

830

C₂H₃NO₃

Oxamic acid

oxamic

831

C₄H₄O₂

2(5H)-Furanone

furanone

832

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

833

C₂H₄N₂O₂

Oxalamide

oxalamide

834

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

835

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

836

C₂H₄O₄

Formic acid dimer

fadimer

837

C₄H₅NO

3-Methylisoxazole

isox3m

838

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

839

C₄H₅NS

4-Methylthiazole

c693958

840

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

841

C₅H₆S

Thiophene, 2-methyl-

c554143

842

C₅H₆S

Thiophene, 3-methyl-

c616444

843

C₄H₆O₂

2,3-Butanedione

c431038

844

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

845

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

846

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

847

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

848

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

849

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

850

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

851

C₄H₆OS

Vinyl sulfoxide

c1115157

852

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

853

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

854

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

855

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

856

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

857

C₄H₇NO

2-Pyrrolidinone

c616455

858

C₄H₇NO

Ethoxyacetonitrile

etoaccn

859

C₄H₇NO

Methacrylamide

c79390

860

C₄H₇NO

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

c1120645

861

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

862

C₃H₇ONO

Propyl nitrite

prono

863

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

864

CH₃CH(NH₂)COOH

Alanine

alanine

865

CH₃NHCH₂COOH

Sarcosine

sarcosine

866

NH₂CH₂CH₂COOH

β–alanine

betaalanine

867

NH₂COOC₂H₅

Urethane

urethane

868

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

869

C₅H₈O

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

c1487156

870

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

871

NH₂CONHC₂H₅

Urea, ethyl-

c625525

872

C₄H₈O₂

1,3-Dioxane

dioxan13

873

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

874

C₄H₈O₂

1,4-Dioxane

dioxan14

875

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

876

C₄H₈OS

s-Ethyl thioacetate

c625605

877

C₃H₈O₃

1,2,3-Propanetriol

glycerin

878

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

879

C₄H₉NO

Butanamide

c541355

880

C₄H₉NO

Propanamide, 2-methyl-

c563837

881

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

882

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

883

C₅H₁₀O

2-Pentanone

mpk

884

C₅H₁₀O

Cyclopentanol

c96413

885

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

886

C₅H₁₀O

Pentanal

pal

887

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

888

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

889

C₅H₁₀S

Cyclopentanethiol

c1679078

890

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

891

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

892

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

893

C₄H₁₀O₂

1,3-Butanediol

budiol13

894

C₄H₁₀O₂

1,4-Butanediol

budiol14

895

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

896

C₄H₁₀OS

Diethyl sulfoxide

c70291

897

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

898

C₄H₁₁NO

Diethylhydroxylamine

c3710847

899

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

900

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

901

C₅H₁₂O

1-Pentanol

pentanol1

902

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

903

C₅H₁₂O

2-Pentanol

peol2

904

C₅H₁₂O

3-Pentanol

pentan3ol

905

C₅H₁₂O

Butane, 1-methoxy-

meobu

906

C₅H₁₂O

Propane, 1-ethoxy-

proet

907

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

908

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

909

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

910

C₅H₁₂S

1-Pentanethiol

c110667

911

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

912

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

913

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

914

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

915

C₅H₁₂S

Ethyl propyl sulfide

c4110503

916

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

917

C₅H₁₂S

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

c6163640

918

ClCOClCO

Oxalyl chloride

oxcl

919

CF₃CN

Acetonitrile, trifluoro-

cf3cn

920

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

921

B₂F₄

Diboron tetrafluoride

b2f4

922

B₂Cl₄

Diboron tetrachloride

b2cl4

923

C₂F₄

Tetrafluoroethylene

c2f4

924

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

925

C₂FCl₃

fluorotrichloroethene

c2fcl3

926

C₂Cl₄

Tetrachloroethylene

c2cl4

927

PF₅

Phosphorus pentafluoride

pf5

928

AsF₅

Arsenic pentafluoride

asf5

929

PCl₅

Phosphorus pentachloride

pcl5

930

SbCl₅

Antimony pentachloride

sbcl5

931

BrF₅

bromine pentafluoride

brf5

932

ClF₅

chlorinepentafluoride

clf5

933

IF₅

pentafluoroiodine

if5

934

CF₃CHO

trifluoroacetaldehyde

cf3cho

935

CCl₃CHO

trichloroacetaldehyde

ccl3cho

936

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

937

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

938

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

939

CF₃COOH

trifluoroacetic acid

cf3cooh

940

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

941

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

942

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

943

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

944

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

945

C₄H₈Cl₂

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

c2211678

946

C₄H₈Cl₂

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

c4028562

947

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

948

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

949

C₆H₅CH₂

benzyl radical

benzyl

950

C₆H₅CH₃

toluene

951

C₇H₈

cycloheptatriene

cht

952

C₇H₈

Norbornadiene

norbor

953

C₇H₈

Quadricyclane

qucy

954

C₇H₁₂

Norbornane

nor

955

C₇H₁₄

cycloheptane

c7h14

956

C₇H₁₆

2-methylhexane

2mhex

957

C₇H₁₆

3-methylhexane

hex3m

958

C₇H₁₆

heptane

959

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

960

C₆H₇N

2-Methylpyridine

961

C₆H₅NH₂

aniline

962

C₆H₁₃N

2-Methylpiperidine

pip2m

963

C₆H₁₃N

cyclohexanamine

cham

964

C₆H₁₅N

triethylamine

tea

965

N₂O₅

Dinitrogen pentoxide

n2o5

966

C₄H₂O₃

Maleic Anhydride

malan

967

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

968

C₅H₄O₂

furfural

969

C₆H₅O

phenoxy radical

phenoxy

970

C₅H₅NO

2(1H)-Pyridinone

c72762006

971

C₅H₅NO

2(3H)-Pyridinone

c9000048

972

C₅H₅NO

2(5H)-Pyridinone

c9000037

973

C₅H₅NO

2-Pyridinol

c109104

974

C₅H₅NO

3(2H)-Pyridinone

c9000004

975

C₅H₅NO

3(4H)-Pyridinone

c9000026

976

C₅H₅NO

3(6H)-Pyridinone

c9000015

977

C₅H₅NO

3-Pyridinol

c109002

978

C₅H₅NO

4(1H)-Pryidinone

c9000060

979

C₅H₅NO

4(3H)-Pryidinone

c9000059

980

C₅H₅NO

4-Pyridinol

c626642

981

C₆H₅OH

phenol

982

C₆H₆O

2,4-Cyclohexadienone

c24599573

983

C₆H₅SH

Benzenethiol

phsh

984

HO₂CCHNH₂CH₂OH

Serine

serine

985

C₄H₈O₂S

Sulfolane

sulfolane

986

CH(C₂H₃)₃

trivinyl methane

tvm

987

C₆H₁₀O

cyclohexanone

chexo

988

C₆H₁₂O

hexanal

c6h12o

989

C₃H₇OC₃H₇

di-n-propyl ether

propr

990

CF₃COF

trifluoroacetyl fluoride

cf3cof

991

CF₃COCl

trifluoroacetyl chloride

cf3cocl

992

SeF₆

Selenium hexafluoride

sef6

993

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

994

CF₃CHCl₂

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

cf3chcl2

995

CHCl₂CClF₂

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

chcl2cclf2

996

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

997

C₆H₅F

Fluorobenzene

bzf

998

C₆H₅Cl

chlorobenzene

bzcl

999

C₆H₅Br

bromobenzene

bzbr

1000

C₈H₆

Calicene

calicene

1001

C₆H₅CCH

phenylacetylene

phac

1002

C₈H₆

benzocyclobutadiene

bcbd

1003

C₈H₆

Pentalene

pentalene

1004

C₆H₅CHCH₂

Styrene

styrene

1005

C₈H₈

cubane

1006

C₈H₈

cyclooctatetraene

cot

1007

C₆H₅CH₂CH₃

Ethylbenzene

etbz

1008

CH₃C₆H₄CH₃

meta-xylene

mxylene

1009

CH₃C₆H₄CH₃

paraxylene

pxylene

1010

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

1011

C₈H₁₆

cyclooctane

cyclooct

1012

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

1013

C₈H₁₈

Octane

c8h18

1014

C₆H₅CN

phenyl cyanide

phcn

1015

C₆H₁₂N₂

Triethylenediamine

ted

1016

C₄O₄^--

squarate dianion

c4o4--

1017

S₈

Octasulfur

1018

C₆H₄O₂

parabenzoquinone

pbq

1019

C₄H₄N₂O₂

Uracil

uracil

1020

C₆H₅OCH₃

Anisole

anisole

1021

C₅H₉NO₂

Proline

proline

1022

C₆H₁₂O₂

Methyl pivalate

c598981

1023

C₆H₁₂O₂

Hexanoic acid

hexa

1024

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1025

CF₂ClCF₂Cl

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

cf2clcf2cl

1026

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1027

CF₂ClCFCl₂

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

cf2clcfcl2

1028

CF₃CCl₃

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

cf3ccl3

1029

C₂F₆

hexafluoroethane

c2f6

1030

IF₇

Iodine heptafluoride

if7

1031

C₆H₄F₂

metadifluorobenzene

mdfb

1032

C₆H₄F₂

orthodifluorobenzene

odfb

1033

C₆H₄F₂

1,4-difluorobenzene

pdfb

1034

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1035

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1036

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1037

C₉H₈

Indene

indene

1038

C₉H₈

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

snt

1039

C₉H₁₂

n-propyl benzene

prbz

1040

C₉H₂₀

Nonane

nonane

1041

C(CN)₄

tetracyanomethane

c5n4

1042

C₅H₄N₄

purine

1043

C₈H₇N

Indole

indole

1044

C₃H₃N₃O₃

cyanuric acid

cyanuric

1045

C₆H₅NO₂

Nitrobenzene

c6h5no2

1046

C₆H₅COOH

benzoic acid

benzo

1047

CH₃COC₆H₅

acetophenone

acph

1048

C₃Cl₃N₃

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

c3cl3n3

1049

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1050

C₁₀H₈

Azulene

azu

1051

C₁₀H₁₀

bullvalene

bullv

1052

C₁₀H₁₆

adamantane

1053

C₆N₄

Tetracyanoethylene

tcne

1054

C₁₀H₂₂

Decane

decane

1055

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1056

C₃F₈

perfluoropropane

c3f8

1057

Fe(CO)₅

Iron pentacarbonyl

ipc

1058

Fe(C₅H₅)₂

ferrocene

fecp2

1059

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1060

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1061

C₁₂H₈

Acenaphthylene

acenaph

1062

C₁₂H₈

biphenylene

biph

1063

C₁₂H₁₀

biphenyl

1064

C₁₂H₁₀

Heptalene

heptalene

1065

C₆H₁₂O₆

Inositol

inositol

1066

C₆F₆

hexafluorobenzene

c6f6

1067

S₂F₁₀

disulphur decafluoride

s2f10

1068

C₁₃H₁₀

Fluorene

fluorene

1069

C₁₄H₁₀

Anthracene

anth

1070

C₁₄H₁₀

Phenanthrene

phenanthrene

1071

C₁₄H₁₄

Bibenzyl

bibenzyl

1072

C₁₂H₁₀N₂

azobenzene

1073

C₆H₅COC₆H₅

benzophenone

1074

C₁₆H₁₀

Pyrene

pyrene

1075

C₁₈H₁₂

Tetracene

tetracene

1076

C₁₉H₁₆

Triphenylmethane

tpm

1077

C₂₄H₁₂

Coronene

coronene

1078

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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