CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP2=FULL /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	¹S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH^-	lithium hydride anion	²Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	NaH⁺	sodium hydride cation	²Σ	C_∞v
22	CuH	Copper monohydride	¹Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be^-	Beryllium atom anion	²P	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	MgH	magnesium monohydride	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B^-	Boron atom anion	³P	K_h
41	B^-	Boron atom anion	¹D	K_h
42	B⁺	Boron atom cation	¹S	K_h
43	Al	Aluminum atom	²P	K_h
44	Al^-	Aluminum atom anion	³P	K_h
45	Al^-	Aluminum atom anion	¹D	K_h
46	Al⁺	Aluminum atom cation	¹S	K_h
47	Sc	Scandium atom	²D	K_h
48	Sc⁺	Scandium cation	³D	K_h
49	Ga	Gallium atom	²P
50	Ga^-	Gallium atom anion	³P	O_h
51	Ga⁺	Gallium atom cation	¹S
52	BH	Boron monohydride	¹Σ	C_∞v
53	BH	Boron monohydride	³Π	C_∞v
54	BH^-	boron monohydride anion	⁴Σ	C_∞v
55	ScH	Scandium monohydride	¹Σ	C_∞v
56	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
57	GaH	Gallium monohydride	¹Σ	C_∞v
58	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
59	BH₂^-	boron dihydride anion	³B₁	C_2v
60	BH₂^-	boron dihydride anion	¹A₁	C_2v
61	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
62	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
63	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
64	BH₃	boron trihydride	¹A₁^'	D_3h
65	BH₃⁺	boron trihydride cation	²E^'	D_3h
66	BH₃⁺	boron trihydride cation	²B₂	C_2v
67	BH₃⁺	boron trihydride cation		C_2v
68	AlH₃	aluminum trihydride	¹A₁^'	D_3h
69	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
70	AlH₃^-	aluminum trihydride anion		C_3v
71	AlH₃⁺	aluminum trihydride cation	²E	D_3h
72	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
73	ScH₃	Scandium trihydride	¹A₁^'	D_3h
74	ScH₃	Scandium trihydride	¹A₁	C_3v
75	GaH₃	Gallium trihydride	¹A₁^'	D_3h
76	BH₄	borohydride	²B₂	C_2v
77	BH₄	borohydride	²B₂	D_2d
78	BH₄^-	borohydride anion	¹A₁	T_d
79	C	Carbon atom	³P₀	K_h
80	C	Carbon atom	³P₁	K_h
81	C^-	Carbon atom anion	⁴S	K_h
82	C^-	Carbon atom anion	²D	K_h
83	C⁺	Carbon atom cation	²P	K_h
84	Si	Silicon atom	³P	K_h
85	Si	Silicon atom	¹S	K_h
86	Si^-	Silicon atom anion	⁴S	K_h
87	Si⁺	Silicon atom cation	²P	K_h
88	Ge	Germanium atom	³P	K_h
89	Ge^-	Germanium anion	⁴S	K_h
90	Ge⁺	Germanium cation	²P	K_h
91	CH	Methylidyne	²Π_1/2	C_∞v
92	SiH	Silylidyne	²Π	C_∞v
93	SiH^-	silicon monohydride anion	³Σ	C_∞v
94	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
95	GeH	germylidene	²Π	C_∞v
96	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
97	CH₂	Methylene	³B₁	C_2v
98	CH₂	Methylene	³Σ_G	D_∞h
99	CH₂	Methylene	¹A₁	C_2v
100	CH₂^-	methylene anion	²B₁	C_2v
101	CH₂⁺	methylene cation	²A₁	C_2v
102	CH₂⁺	methylene cation	²Π	D_∞h
103	SiH₂	silicon dihydride	³B₁	C_2v
104	SiH₂^-	silicon dihydride anion	²B₁	C_2v
105	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
106	GeH₂	germylene	¹A₁	C_2v
107	GeH₂^-	germylene anion	²B₁	C_2v
108	CH₃	Methyl radical	²A₁	D_3h
109	CH₃^-	methyl anion	¹A₁	C_3v
110	CH₃⁺	methyl cation	¹A₁^'	D_3h
111	SiH₃	Silyl radical	²A₁	C_3v
112	SiH₃^-	Silyl anion	¹A₁	C_3v
113	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
114	GeH₃	Germyl radical	²A₁	C_3v
115	GeH₃⁺	germyl cation	¹A₁^'	D_3h
116	CD₄	methane-d4	¹A₁	T_d
117	CH₂D₂	methane-d2	¹A₁	C_2v
118	CH₃D	methane-d	¹A₁	C_3v
119	CH₄	Methane	¹A₁	T_d
120	CH₄^-	Methane anion	²A₁	T_d
121	CH₄^-	Methane anion	²A₁	C_3v
122	CHD₃	methane-d3	¹A₁	C_3v
123	SiH₂D₂	silane-d2
124	SiH₄	Silane	¹A₁	T_d
125	SiH₄⁺	Silane cation	²B₁	C_2v
126	GeH₄	Germane	¹A₁	T_d
127	SiH₅⁺	Silane, protonated
128	N	Nitrogen atom	⁴S	K_h
129	N	Nitrogen atom	²D	K_h
130	N^-	Nitrogen atom anion	³S	K_h
131	N⁺	Nitrogen atom cation	³P	K_h
132	P	Phosphorus atom	⁴S	K_h
133	P^-	Phosphorus atom anion	³P	K_h
134	P⁺	Phosphorus atom cation	³P	K_h
135	V	Vanadium atom	⁴F	K_h
136	V⁺	Vanadium atom cation	⁵D	K_h
137	As	Arsenic atomic	⁴S	K_h
138	As^-	Arsenic anion	³P	K_h
139	As⁺	Arsenic cation	³P	K_h
140	NH	Imidogen	³Σ^-	C_∞v
141	NH	Imidogen	¹Σ⁺	C_∞v
142	PH	phosphorus monohydride	³Σ^-	C_∞v
143	PH	phosphorus monohydride	¹Δ	C_∞v
144	PH	phosphorus monohydride	¹Σ⁺	C_∞v
145	AsH	Arsenic monohydride	³Σ	C_∞v
146	AsH	Arsenic monohydride	¹Σ	C_∞v
147	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
148	NH₂	Amino radical	²B₁	C_2v
149	NH₂⁺	Amino cation	³B₁	C_2v
150	NH₂⁺	Amino cation	¹A₁	C_2v
151	PH₂^-	Phosphino anion	¹A₁	C_2v
152	PH₂⁺	Phosphino cation	¹A₁	C_2v
153	AsH₂	Arsenic dihydride	²A₁	C_2v
154	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
155	NH₃	Ammonia	¹A₁	C_3v
156	NH₃^-	Ammonia anion	²A₁	C_3v
157	NH₃⁺	ammonia cation	²A₂^"	D_3h
158	PH₃	Phosphine	¹A₁	C_3v
159	PH₃⁺	Phosphine cation	²A₁	C_3v
160	AsH₃	Arsine	¹A₁	C_3v
161	AsH₃⁺	Arsine cation	²A₁	C_3v
162	AsH₄⁺	Arsonium
163	NH₄	Ammonium radical
164	NH₄⁺	ammonium cation	¹A₁	T_d
165	PH₄	Phosphoranyl radical
166	PH₄⁺	phosphonium cation
167	O	Oxygen atom	³S	K_h
168	O^-	Oxygen atom anion	²P	K_h
169	O⁺	Oxygen atom cation	⁴S	K_h
170	S	Sulfur atom	³P	K_h
171	S	Sulfur atom
172	S^-	Sulfur atom anion	²P	K_h
173	S⁺	Sulfur atom cation	⁴S	K_h
174	Se	Selenium atom	³P	K_h
175	Se^-	Selenium atom anion	²P	K_h
176	Se⁺	Selenium atom cation	⁴S	K_h
177	OH	Hydroxyl radical	²Π	C_∞v
178	OH^-	hydroxide anion	¹Σ	C_∞v
179	OH⁺	hydoxyl cation	³Σ	C_∞v
180	OH⁺	hydoxyl cation	³Π	C_∞v
181	OH⁺	hydoxyl cation	¹Σ	C_∞v
182	DS	Mercapto-d	²Π	C_∞v
183	HS	Mercapto radical	²Π	C_∞v
184	HS^-	mercapto anion	¹Σ	C_∞v
185	HS⁺	sulfur monohydride cation	³Σ	C_∞v
186	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
187	HSe	Selenium monohydride	²Π	C_∞v
188	HSe^-	selenium monohydride anion	¹Σ	C_∞v
189	HSe⁺	selenium monohydride cation	³Σ	C_∞v
190	D₂O	Deuterium oxide	¹A₁	C_2v
191	H₂O	Water	¹A₁	C_2v
192	H₂O^-	water anion	²A₁	C_2v
193	H₂O^-	water anion	²A^'	C_s
194	H₂O⁺	water cation	²B₁	C_2v
195	HDO	Water-d1	¹A₁	C_2v
196	H₂S	Hydrogen sulfide	¹A₁	C_2v
197	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
198	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
199	H₂Se	Hydrogen selenide	¹A₁	C_2v
200	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
201	H₃O⁺	hydronium cation	¹A₁	C_3v
202	H₃S⁺	Sulfonium cation	¹A₁	C_3v
203	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
204	F	Fluorine atom	²P	K_h
205	F^-	Fluorine atom anion	¹S	K_h
206	F⁺	Fluorine atom cation	³S	K_h
207	F⁺	Fluorine atom cation	¹D	K_h
208	Cl	Chlorine atom	²P	K_h
209	Cl^-	Chlorine atom anion	¹S	K_h
210	Cl⁺	Chlorine atom cation	³P	K_h
211	Cl⁺	Chlorine atom cation	¹D	K_h
212	Br	Bromine atom	²P	K_h
213	Br^-	Bromine atom anion	¹S	K_h
214	Br⁺	Bromine atom cation	³P	K_h
215	DF	Hydrofluoric acid-d	¹Σ	C_∞v
216	HF	Hydrogen fluoride	¹Σ	C_∞v
217	HF^-	hydrogen fluoride anion	²Σ	C_∞v
218	HF⁺	hydrogen fluoride cation	²Π	C_∞v
219	HCl	Hydrogen chloride	¹Σ	C_∞v
220	HCl^-	hydrogen chloride anion	²Σ	C_∞v
221	HCl⁺	hydrogen chloride cation	²Π	C_∞v
222	HBr	hydrogen bromide	¹Σ	C_∞v
223	HBr^-	hydrogen bromide anion	²Σ	C_∞v
224	HBr⁺	hydrogen bromide cation	²Π	C_∞v
225	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
226	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
227	Ne	Neon atom	¹S	K_h
228	Ne	Neon atom
229	Ne^-	Neon atom anion	²S	K_h
230	Ne⁺	Neon atom cation	²P	K_h
231	Ar	Argon atom	¹S	K_h
232	Ar^-	Argon atom anion	²S	K_h
233	Ar⁺	Argon atom cation	²P	K_h
234	Kr	Krypton atom	¹S	K_h
235	Kr⁺	Krypton cation	²P	K_h
236	HeLi⁺	Helium Lithium cation
237	NeH	neon hydrogen	²Σ	C_∞v
238	ArH⁺	Argon hydride cation	¹Σ	C_∞v
239	KrH⁺	Protonated Krypton	¹Σ	C_∞v
240	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
241	Li₂	Lithium diatomic	¹Σ_g	D_∞v
242	NaLi	lithium sodium	¹Σ	C_∞v
243	Na₂	Sodium diatomic	¹Σ_g	D_∞h
244	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
245	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
246	LiBe	Lithium Beryllium	²Σ	C_∞v
247	LiMg	Lithium magnesium	²Σ	C_∞v
248	NaBe	Sodium Beryllium	²Σ	C_∞v
249	NaMg	Sodium Magnesium	²Σ	C_∞v
250	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
251	Be₂	Beryllium diatomic	³Π_g	D_∞h
252	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
253	BeMg	Beryllium Magnesium	¹Σ	C_∞v
254	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
255	LiB	Lithium boride	³Π	C_∞v
256	LiAl	Lithium Aluminum
257	NaAl	Sodium aluminum	¹Σ	C_∞v
258	BeB	Beryllium monoboride	²Π	C_∞v
259	B₂	Boron diatomic	³Σ_g	D_∞h
260	B₂	Boron diatomic	¹Σ_g	D_∞h
261	B₂	Boron diatomic	⁵Σ_u	D_∞h
262	B₂⁺	Boron diatomic cation	²Π	D_∞h
263	BAl	Boron Aluminum	³Σ	C_∞v
264	Al₂	Aluminum diatomic	³Σ_g	D_∞h
265	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
266	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
267	BGa	Boron Gallium	³Σ	C_∞v
268	AlGa	Aluminum Gallium	³Σ	C_∞v
269	AlGa	Aluminum Gallium	¹Σ	C_∞v
270	Ga₂	Gallium diatomic	³P_iu
271	HBBH	Diborane(2)	³Σ_G	D_∞h
272	LiBH₄	Lithium borohydride	¹A₁	C_3v
273	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
274	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
275	B₂H₆	Diborane	¹A_g	D_2h
276	B₂H₆⁺	Diborane cation
277	Al₂H₆	dialane	¹A_G	D_2h
278	Ga₂H₆	digallane	¹A_G	D_2h
279	LiC	Lithium Carbide	⁴Σ	C_∞v
280	BeC	Beryllium Carbide	³Σ^-	C_∞v
281	BeC	Beryllium Carbide
282	BC	boron monocarbide	⁴Σ^-	C_∞v
283	BC^-	boron monocarbide anion	³Π_u	C_∞v
284	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
285	BC⁺	boron monocarbide cation	³Σ	C_∞v
286	BC⁺	boron monocarbide cation	¹Σ	C_∞v
287	AlC	Aluminum carbide	⁴Σ	C_∞v
288	BSi	Boron silicide	⁴Σ	C_∞v
289	BSi	Boron silicide	²Σ	C_∞v
290	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
291	C₂	Carbon diatomic	³Π_u	D_∞h
292	C₂	Carbon diatomic	³Σ_g^-
293	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
294	SiC	silicon monocarbide	³Σ	C_∞v
295	SiC	silicon monocarbide	¹Σ	C_∞v
296	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
297	SiC⁺	silicon monocarbide cation	²Π	C_∞v
298	Si₂	Silicon diatomic	³Σ_g	D_∞h
299	Si₂	Silicon diatomic	¹Σ_g	D_∞h
300	GeC	Germanium monocarbide	¹Σ	C_∞v
301	SiGe	Silicon Germanium
302	Ge₂	Germanium diatomic	³Σ_g	D_∞h
303	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
304	C₂H	Ethynyl radical	²Σ	C_∞v
305	C₂H^-	Ethynyl anion	¹Σ	C_∞v
306	C₂H⁺	Ethynyl cation	³Π	C_∞v
307	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
308	C₂H₂	Acetylene	¹Σ_g	D_∞h
309	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
310	C₂H₂⁺	acetylene cation
311	CCH₂	vinylidene	¹A₁	C_2v
312	CCH₂	vinylidene	³B₂	C_2v
313	H₂CC^-	vinylidene anion
314	HCCH^-	acetylene anion
315	HCCH^-	acetylene anion
316	Si₂H₂	disilyne
317	Si₂H₂	disilyne
318	Si₂H₂	disilyne
319	Si₂H₂	disilyne
320	CH₃Li	methyl lithium	¹A₁	C_3v
321	CH₂BH	methyleneborane	¹A₁	C_2v
322	C₂H₃	vinyl	²A^'	C_s
323	C₂H₃^-	vinyl anion	¹A^'	C_s
324	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
325	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
326	C₂H₄	Ethylene	¹A_g	D_2h
327	C₂H₄^-	Ethylene anion	²A_g	C_2h
328	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
329	C₂H₄⁺	Ethylene cation	²B₃	D₂
330	CH₃CH	methylmethylene	³A^"	C_s
331	Si₂H₄	Disilene
332	Si₂H₄	Disilene
333	Si₂H₄	Disilene
334	CH₃BH₂	methylborane	¹A^'	C_s
335	C₂H₅	Ethyl radical	²A^'	C_s
336	C₂H₅^-	Ethyl anion	¹A^'	C_s
337	C₂H₆	Ethane	¹A_1g	D_3d
338	C₂H₆	Ethane	¹A₁^'	D_3h
339	C₂H₆⁺	ethane cation	²B_g	C_2h
340	C₂H₆⁺	ethane cation	²A_g	C_i
341	Si₂H₆	disilane	¹E_u	D_3d
342	GeH₃CH₃	methyl germane	¹A₁	C_3v
343	C₂H₇⁺	Ethane, protonated	¹A	C₂
344	LiN	Lithium Nitride	³Σ	C_∞v
345	LiN	Lithium Nitride	¹Σ	C_∞v
346	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
347	LiN⁺	Lithium Nitride cation	²Π	C_∞v
348	LiP	Lithium monophosphide
349	LiP	Lithium monophosphide
350	BeN	Beryllium mononitride	⁴Σ	C_∞v
351	BeN	Beryllium mononitride	²Π	C_∞v
352	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
353	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
354	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
355	MgN	Magnesium Nitride
356	MgN	Magnesium Nitride
357	BP	Boron monophosphide	³Π	C_∞v
358	BP	Boron monophosphide	¹Σ	C_∞v
359	AlP	Aluminum monophosphide	³Σ	C_∞v
360	AlP	Aluminum monophosphide	³Π	C_∞v
361	AlP	Aluminum monophosphide	¹Σ	C_∞v
362	GaN	Gallium mononitride	³Π	C_∞v
363	GaN	Gallium mononitride	¹Σ	C_∞v
364	GaP	Gallium monophosphide	³Σ	C_∞v
365	GaP	Gallium monophosphide	¹Σ	C_∞v
366	GaAs	Gallium arsenide	³Π
367	GaAs	Gallium arsenide	¹Σ
368	BN	boron nitride	³Π	C_∞v
369	BN	boron nitride	¹Σ	C_∞v
370	AlN	Aluminum nitride	¹Σ	C_∞v
371	CN	Cyano radical	²Σ	C_∞v
372	CN^-	cyanide anion	¹Σ	C_∞v
373	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
374	SiP	Silicon monophosphide	²Π	C_∞v
375	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
376	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
377	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
378	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
379	N₂	Nitrogen diatomic
380	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
381	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
382	PN	Phosphorus mononitride	¹Σ	C_∞v
383	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
384	AsN	Arsenic mononitride	¹Σ	C_∞v
385	AsP	Arsenic monophosphide	¹Σ	C_∞v
386	As₂	Arsenic diatomic	¹Σ_g	D_∞h
387	HNC	hydrogen isocyanide	¹Σ	C_∞v
388	HCN	Hydrogen cyanide	¹Σ	C_∞v
389	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
390	HNC⁺	hydrogen isocyanide cation
391	HCP	Phosphaethyne	¹Σ	C_∞v
392	HCP⁺	Phosphaethyne cation
393	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
394	LiNH₂	lithium amide
395	HBNH	Boranimine	¹Σ	C_∞v
396	CNH₂	Aminomethylidyne radical	²B₂	C_2v
397	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
398	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
399	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
400	HCNH	methyleneazane	²A^'	CS cis
401	HCNH	methyleneazane	²A^'	CS trans
402	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
403	H₂NN	Isodiazene
404	N₂H₂	(E)-diazene	¹A_g	C_2h
405	N₂H₂	(Z)-Diazene	¹A₁	C_2v
406	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
407	CH₂NH	Methanimine	¹A^'	C_s
408	CH₂NH⁺	Methanimine cation
409	CHNH₂	aminomethylene
410	CHNH₂⁺	Aminocarbene cation
411	CH₂PH	Phosphaethene	¹A^'	C_s
412	BH₂NH₂	Boranamine
413	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
414	N₂H₄	Hydrazine	¹A	C₂
415	N₂H₄⁺	hydrazine cation	²A_G	C_2h
416	CH₃NH₂	methyl amine	¹A^'	C_s
417	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
418	CH₃PH₂	Methyl phosphine	¹A^'	C_s
419	SiH₃NH₂	Silane, amino
420	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
421	BH₃PH₃	borane phosphine
422	BH₃NH₃	borane ammonia	¹A₁	C_3v
423	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
424	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
425	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
426	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
427	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
428	N₂H₇⁺	ammonia ammonium dimer
429	LiO	lithium oxide	²Σ	C_∞v
430	LiO^-	lithium oxide anion	¹Σ	C_∞v
431	LiO^-	lithium oxide anion	³Σ	C_∞v
432	LiO⁺	lithium oxide cation	³Σ	C_∞v
433	LiO⁺	lithium oxide cation	¹Σ	C_∞v
434	LiS	Lithium monosulfide	²Π	C_∞v
435	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
436	NaO	sodium monoxide	²Σ	C_∞v
437	NaS	Sodium sulfide	²Π	C_∞v
438	LiSe	Lithium monoselenide
439	BeO	beryllium oxide	¹Σ	C_∞v
440	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
441	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
442	MgO	magnesium oxide	¹Σ⁺	C_∞v
443	ZnO	zinc monoxide	¹Σ	C_∞v
444	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
445	ZnS	Zinc sulfide	³Π	C_∞v
446	BO	boron monoxide	²Σ	C_∞v
447	BO^-	boron monoxide anion	¹Σ	C_∞v
448	ScO	Scandium monoxide	²Σ	C_∞v
449	GaO	Gallium monoxide	²Σ	C_∞v
450	GaS	Gallium monosulfide
451	CO	Carbon monoxide	¹Σ	C_∞v
452	CO	Carbon monoxide	³Π	C_∞v
453	CO^-	carbon monoxide anion	²Π	C_∞v
454	CO⁺	carbon monoxide cation	²Σ	C_∞v
455	CS	carbon monosulfide	¹Σ	C_∞v
456	SiO	Silicon monoxide	¹Σ	C_∞v
457	SiS	silicon monosulfide	¹Σ	C_∞v
458	TiO	Titanium monoxide	³Δ	C_∞v
459	CSe	Carbon monoselenide	¹Σ	C_∞v
460	GeO	Germanium monoxide	¹Σ	C_∞v
461	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
462	GeS	Germanium monosulfide	¹Σ	C_∞v
463	SiSe	Silicon Monoselenide
464	SiSe⁺	Silicon Monoselenide cation
465	GeSe	Germanium monoselenide
466	NO	Nitric oxide	²Π	C_∞v
467	NO^-	nitric oxide anion	³Σ	C_∞v
468	NO^-	nitric oxide anion	¹Δ	C_∞v
469	NO⁺	nitric oxide cation	¹Σ	C_∞v
470	NS	Mononitrogen monosulfide	²Π	C_∞v
471	NS^-	nitrogen sulfide anion	³Σ	C_∞v
472	PO	Phosphorus monoxide	²Π	C_∞v
473	PS	phosphorus sulfide	²Σ	C_∞v
474	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
475	VO	Vanadium monoxide	⁴Σ^-
476	AsO	Arsenic monoxide	²Π	C_∞v
477	NSe	Nitrogen monoselenide	²Π	C_∞v
478	AsS	Arsenic monosulfide	²Π	C_∞v
479	PSe	Phosphorus monoselenide	²Π	C_∞v
480	AsSe	Arsenic monoselenide	²Π	C_∞v
481	O₂	Oxygen diatomic	³Σ_g	D_∞h
482	O₂	Oxygen diatomic	¹Δ_g	D_∞h
483	O₂	Oxygen diatomic	¹Σ_u^-	D_∞h
484	O₂^-	oxygen diatomic anion	²Π	D_∞h
485	O₂^--	dioxygen dianion
486	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
487	SO	Sulfur monoxide	³Σ	C_∞v
488	SO	Sulfur monoxide	¹Σ	C_∞v
489	SO⁺	sulfur monoxide cation	²Π	C_∞v
490	S₂	Sulfur diatomic	³Σ_g	D_∞h
491	S₂	Sulfur diatomic	¹Σ	D_∞h
492	SeO	Selenium monoxide	³Σ	C_∞v
493	Se₂	Selenium diatomic	³Σ_g	D_∞h
494	LiOH	lithium hydroxide	¹Σ	C_∞v
495	BeOH	beryllium monohydroxide	²A^'	C_s
496	BeOH	beryllium monohydroxide	²Σ	C_∞v
497	HBO	Boron hydride oxide	¹Σ	C_∞v
498	HBS	hydrogen boron sulfide	¹Σ	C_∞v
499	COH	Hydroxymethylidyne
500	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

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 anion

¹D

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

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

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²E^'

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

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

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

²B₂

D_2d

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

100

CH₂^-

methylene anion

²B₁

C_2v

101

CH₂⁺

methylene cation

²A₁

C_2v

102

CH₂⁺

methylene cation

²Π

D_∞h

103

SiH₂

silicon dihydride

³B₁

C_2v

104

SiH₂^-

silicon dihydride anion

²B₁

C_2v

105

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

106

GeH₂

germylene

¹A₁

C_2v

107

GeH₂^-

germylene anion

²B₁

C_2v

108

CH₃

Methyl radical

²A₁

D_3h

109

CH₃^-

methyl anion

¹A₁

C_3v

110

CH₃⁺

methyl cation

¹A₁^'

D_3h

111

SiH₃

Silyl radical

²A₁

C_3v

112

SiH₃^-

Silyl anion

¹A₁

C_3v

113

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

114

GeH₃

Germyl radical

²A₁

C_3v

115

GeH₃⁺

germyl cation

¹A₁^'

D_3h

116

CD₄

methane-d4

¹A₁

T_d

117

CH₂D₂

methane-d2

¹A₁

C_2v

118

CH₃D

methane-d

¹A₁

C_3v

119

CH₄

Methane

¹A₁

T_d

120

CH₄^-

Methane anion

²A₁

T_d

121

CH₄^-

Methane anion

²A₁

C_3v

122

CHD₃

methane-d3

¹A₁

C_3v

123

SiH₂D₂

silane-d2

124

SiH₄

Silane

¹A₁

T_d

125

SiH₄⁺

Silane cation

²B₁

C_2v

126

GeH₄

Germane

¹A₁

T_d

127

SiH₅⁺

Silane, protonated

128

Nitrogen atom

⁴S

K_h

129

Nitrogen atom

²D

K_h

130

N^-

Nitrogen atom anion

³S

K_h

131

N⁺

Nitrogen atom cation

³P

K_h

132

Phosphorus atom

⁴S

K_h

133

P^-

Phosphorus atom anion

³P

K_h

134

P⁺

Phosphorus atom cation

³P

K_h

135

Vanadium atom

⁴F

K_h

136

V⁺

Vanadium atom cation

⁵D

K_h

137

Arsenic atomic

⁴S

K_h

138

As^-

Arsenic anion

³P

K_h

139

As⁺

Arsenic cation

³P

K_h

140

Imidogen

³Σ^-

C_∞v

141

Imidogen

¹Σ⁺

C_∞v

142

phosphorus monohydride

³Σ^-

C_∞v

143

phosphorus monohydride

¹Δ

C_∞v

144

phosphorus monohydride

¹Σ⁺

C_∞v

145

AsH

Arsenic monohydride

³Σ

C_∞v

146

AsH

Arsenic monohydride

¹Σ

C_∞v

147

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

148

NH₂

Amino radical

²B₁

C_2v

149

NH₂⁺

Amino cation

³B₁

C_2v

150

NH₂⁺

Amino cation

¹A₁

C_2v

151

PH₂^-

Phosphino anion

¹A₁

C_2v

152

PH₂⁺

Phosphino cation

¹A₁

C_2v

153

AsH₂

Arsenic dihydride

²A₁

C_2v

154

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

155

NH₃

Ammonia

¹A₁

C_3v

156

NH₃^-

Ammonia anion

²A₁

C_3v

157

NH₃⁺

ammonia cation

²A₂^"

D_3h

158

PH₃

Phosphine

¹A₁

C_3v

159

PH₃⁺

Phosphine cation

²A₁

C_3v

160

AsH₃

Arsine

¹A₁

C_3v

161

AsH₃⁺

Arsine cation

²A₁

C_3v

162

AsH₄⁺

Arsonium

163

NH₄

Ammonium radical

164

NH₄⁺

ammonium cation

¹A₁

T_d

165

PH₄

Phosphoranyl radical

166

PH₄⁺

phosphonium cation

167

Oxygen atom

³S

K_h

168

O^-

Oxygen atom anion

²P

K_h

169

O⁺

Oxygen atom cation

⁴S

K_h

170

Sulfur atom

³P

K_h

171

Sulfur atom

172

S^-

Sulfur atom anion

²P

K_h

173

S⁺

Sulfur atom cation

⁴S

K_h

174

Selenium atom

³P

K_h

175

Se^-

Selenium atom anion

²P

K_h

176

Se⁺

Selenium atom cation

⁴S

K_h

177

Hydroxyl radical

²Π

C_∞v

178

OH^-

hydroxide anion

¹Σ

C_∞v

179

OH⁺

hydoxyl cation

³Σ

C_∞v

180

OH⁺

hydoxyl cation

³Π

C_∞v

181

OH⁺

hydoxyl cation

¹Σ

C_∞v

182

Mercapto-d

²Π

C_∞v

183

Mercapto radical

²Π

C_∞v

184

HS^-

mercapto anion

¹Σ

C_∞v

185

HS⁺

sulfur monohydride cation

³Σ

C_∞v

186

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

187

HSe

Selenium monohydride

²Π

C_∞v

188

HSe^-

selenium monohydride anion

¹Σ

C_∞v

189

HSe⁺

selenium monohydride cation

³Σ

C_∞v

190

D₂O

Deuterium oxide

¹A₁

C_2v

191

H₂O

Water

¹A₁

C_2v

192

H₂O^-

water anion

²A₁

C_2v

193

H₂O^-

water anion

²A^'

C_s

194

H₂O⁺

water cation

²B₁

C_2v

195

HDO

Water-d1

¹A₁

C_2v

196

H₂S

Hydrogen sulfide

¹A₁

C_2v

197

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

198

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

199

H₂Se

Hydrogen selenide

¹A₁

C_2v

200

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

201

H₃O⁺

hydronium cation

¹A₁

C_3v

202

H₃S⁺

Sulfonium cation

¹A₁

C_3v

203

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

204

Fluorine atom

²P

K_h

205

F^-

Fluorine atom anion

¹S

K_h

206

F⁺

Fluorine atom cation

³S

K_h

207

F⁺

Fluorine atom cation

¹D

K_h

208

Chlorine atom

²P

K_h

209

Cl^-

Chlorine atom anion

¹S

K_h

210

Cl⁺

Chlorine atom cation

³P

K_h

211

Cl⁺

Chlorine atom cation

¹D

K_h

212

Bromine atom

²P

K_h

213

Br^-

Bromine atom anion

¹S

K_h

214

Br⁺

Bromine atom cation

³P

K_h

215

Hydrofluoric acid-d

¹Σ

C_∞v

216

Hydrogen fluoride

¹Σ

C_∞v

217

HF^-

hydrogen fluoride anion

²Σ

C_∞v

218

HF⁺

hydrogen fluoride cation

²Π

C_∞v

219

HCl

Hydrogen chloride

¹Σ

C_∞v

220

HCl^-

hydrogen chloride anion

²Σ

C_∞v

221

HCl⁺

hydrogen chloride cation

²Π

C_∞v

222

HBr

hydrogen bromide

¹Σ

C_∞v

223

HBr^-

hydrogen bromide anion

²Σ

C_∞v

224

HBr⁺

hydrogen bromide cation

²Π

C_∞v

225

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

226

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

227

Neon atom

¹S

K_h

228

Neon atom

229

Ne^-

Neon atom anion

²S

K_h

230

Ne⁺

Neon atom cation

²P

K_h

231

Argon atom

¹S

K_h

232

Ar^-

Argon atom anion

²S

K_h

233

Ar⁺

Argon atom cation

²P

K_h

234

Krypton atom

¹S

K_h

235

Kr⁺

Krypton cation

²P

K_h

236

HeLi⁺

Helium Lithium cation

237

NeH

neon hydrogen

²Σ

C_∞v

238

ArH⁺

Argon hydride cation

¹Σ

C_∞v

239

KrH⁺

Protonated Krypton

¹Σ

C_∞v

240

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

241

Li₂

Lithium diatomic

¹Σ_g

D_∞v

242

NaLi

lithium sodium

¹Σ

C_∞v

243

Na₂

Sodium diatomic

¹Σ_g

D_∞h

244

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

245

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

246

LiBe

Lithium Beryllium

²Σ

C_∞v

247

LiMg

Lithium magnesium

²Σ

C_∞v

248

NaBe

Sodium Beryllium

²Σ

C_∞v

249

NaMg

Sodium Magnesium

²Σ

C_∞v

250

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

251

Be₂

Beryllium diatomic

³Π_g

D_∞h

252

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

253

BeMg

Beryllium Magnesium

¹Σ

C_∞v

254

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

255

LiB

Lithium boride

³Π

C_∞v

256

LiAl

Lithium Aluminum

257

NaAl

Sodium aluminum

¹Σ

C_∞v

258

BeB

Beryllium monoboride

²Π

C_∞v

259

B₂

Boron diatomic

³Σ_g

D_∞h

260

B₂

Boron diatomic

¹Σ_g

D_∞h

261

B₂

Boron diatomic

⁵Σ_u

D_∞h

262

B₂⁺

Boron diatomic cation

²Π

D_∞h

263

BAl

Boron Aluminum

³Σ

C_∞v

264

Al₂

Aluminum diatomic

³Σ_g

D_∞h

265

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

266

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

267

BGa

Boron Gallium

³Σ

C_∞v

268

AlGa

Aluminum Gallium

³Σ

C_∞v

269

AlGa

Aluminum Gallium

¹Σ

C_∞v

270

Ga₂

Gallium diatomic

³P_iu

271

HBBH

Diborane(2)

³Σ_G

D_∞h

272

LiBH₄

Lithium borohydride

¹A₁

C_3v

273

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

274

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

275

B₂H₆

Diborane

¹A_g

D_2h

276

B₂H₆⁺

Diborane cation

277

Al₂H₆

dialane

¹A_G

D_2h

278

Ga₂H₆

digallane

¹A_G

D_2h

279

LiC

Lithium Carbide

⁴Σ

C_∞v

280

BeC

Beryllium Carbide

³Σ^-

C_∞v

281

BeC

Beryllium Carbide

282

boron monocarbide

⁴Σ^-

C_∞v

283

BC^-

boron monocarbide anion

³Π_u

C_∞v

284

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

285

BC⁺

boron monocarbide cation

³Σ

C_∞v

286

BC⁺

boron monocarbide cation

¹Σ

C_∞v

287

AlC

Aluminum carbide

⁴Σ

C_∞v

288

BSi

Boron silicide

⁴Σ

C_∞v

289

BSi

Boron silicide

²Σ

C_∞v

290

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

291

C₂

Carbon diatomic

³Π_u

D_∞h

292

C₂

Carbon diatomic

³Σ_g^-

293

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

294

SiC

silicon monocarbide

³Σ

C_∞v

295

SiC

silicon monocarbide

¹Σ

C_∞v

296

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

297

SiC⁺

silicon monocarbide cation

²Π

C_∞v

298

Si₂

Silicon diatomic

³Σ_g

D_∞h

299

Si₂

Silicon diatomic

¹Σ_g

D_∞h

300

GeC

Germanium monocarbide

¹Σ

C_∞v

301

SiGe

Silicon Germanium

302

Ge₂

Germanium diatomic

³Σ_g

D_∞h

303

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

304

C₂H

Ethynyl radical

²Σ

C_∞v

305

C₂H^-

Ethynyl anion

¹Σ

C_∞v

306

C₂H⁺

Ethynyl cation

³Π

C_∞v

307

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

308

C₂H₂

Acetylene

¹Σ_g

D_∞h

309

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

310

C₂H₂⁺

acetylene cation

311

CCH₂

vinylidene

¹A₁

C_2v

312

CCH₂

vinylidene

³B₂

C_2v

313

H₂CC^-

vinylidene anion

314

HCCH^-

acetylene anion

315

HCCH^-

acetylene anion

316

Si₂H₂

disilyne

317

Si₂H₂

disilyne

318

Si₂H₂

disilyne

319

Si₂H₂

disilyne

320

CH₃Li

methyl lithium

¹A₁

C_3v

321

CH₂BH

methyleneborane

¹A₁

C_2v

322

C₂H₃

vinyl

²A^'

C_s

323

C₂H₃^-

vinyl anion

¹A^'

C_s

324

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

325

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

326

C₂H₄

Ethylene

¹A_g

D_2h

327

C₂H₄^-

Ethylene anion

²A_g

C_2h

328

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

329

C₂H₄⁺

Ethylene cation

²B₃

D₂

330

CH₃CH

methylmethylene

³A^"

C_s

331

Si₂H₄

Disilene

332

Si₂H₄

Disilene

333

Si₂H₄

Disilene

334

CH₃BH₂

methylborane

¹A^'

C_s

335

C₂H₅

Ethyl radical

²A^'

C_s

336

C₂H₅^-

Ethyl anion

¹A^'

C_s

337

C₂H₆

Ethane

¹A_1g

D_3d

338

C₂H₆

Ethane

¹A₁^'

D_3h

339

C₂H₆⁺

ethane cation

²B_g

C_2h

340

C₂H₆⁺

ethane cation

²A_g

C_i

341

Si₂H₆

disilane

¹E_u

D_3d

342

GeH₃CH₃

methyl germane

¹A₁

C_3v

343

C₂H₇⁺

Ethane, protonated

¹A

C₂

344

LiN

Lithium Nitride

³Σ

C_∞v

345

LiN

Lithium Nitride

¹Σ

C_∞v

346

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

347

LiN⁺

Lithium Nitride cation

²Π

C_∞v

348

LiP

Lithium monophosphide

349

LiP

Lithium monophosphide

350

BeN

Beryllium mononitride

⁴Σ

C_∞v

351

BeN

Beryllium mononitride

²Π

C_∞v

352

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

353

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

354

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

355

MgN

Magnesium Nitride

356

MgN

Magnesium Nitride

357

Boron monophosphide

³Π

C_∞v

358

Boron monophosphide

¹Σ

C_∞v

359

AlP

Aluminum monophosphide

³Σ

C_∞v

360

AlP

Aluminum monophosphide

³Π

C_∞v

361

AlP

Aluminum monophosphide

¹Σ

C_∞v

362

GaN

Gallium mononitride

³Π

C_∞v

363

GaN

Gallium mononitride

¹Σ

C_∞v

364

GaP

Gallium monophosphide

³Σ

C_∞v

365

GaP

Gallium monophosphide

¹Σ

C_∞v

366

GaAs

Gallium arsenide

³Π

367

GaAs

Gallium arsenide

¹Σ

368

boron nitride

³Π

C_∞v

369

boron nitride

¹Σ

C_∞v

370

AlN

Aluminum nitride

¹Σ

C_∞v

371

Cyano radical

²Σ

C_∞v

372

CN^-

cyanide anion

¹Σ

C_∞v

373

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

374

SiP

Silicon monophosphide

²Π

C_∞v

375

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

376

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

377

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

378

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

379

N₂

Nitrogen diatomic

380

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

381

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

382

Phosphorus mononitride

¹Σ

C_∞v

383

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

384

AsN

Arsenic mononitride

¹Σ

C_∞v

385

AsP

Arsenic monophosphide

¹Σ

C_∞v

386

As₂

Arsenic diatomic

¹Σ_g

D_∞h

387

HNC

hydrogen isocyanide

¹Σ

C_∞v

388

HCN

Hydrogen cyanide

¹Σ

C_∞v

389

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

390

HNC⁺

hydrogen isocyanide cation

391

HCP

Phosphaethyne

¹Σ

C_∞v

392

HCP⁺

Phosphaethyne cation

393

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

394

LiNH₂

lithium amide

395

HBNH

Boranimine

¹Σ

C_∞v

396

CNH₂

Aminomethylidyne radical

²B₂

C_2v

397

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

398

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

399

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

400

HCNH

methyleneazane

²A^'

CS cis

401

HCNH

methyleneazane

²A^'

CS trans

402

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

403

H₂NN

Isodiazene

404

N₂H₂

(E)-diazene

¹A_g

C_2h

405

N₂H₂

(Z)-Diazene

¹A₁

C_2v

406

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

407

CH₂NH

Methanimine

¹A^'

C_s

408

CH₂NH⁺

Methanimine cation

409

CHNH₂

aminomethylene

410

CHNH₂⁺

Aminocarbene cation

411

CH₂PH

Phosphaethene

¹A^'

C_s

412

BH₂NH₂

Boranamine

413

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

414

N₂H₄

Hydrazine

¹A

C₂

415

N₂H₄⁺

hydrazine cation

²A_G

C_2h

416

CH₃NH₂

methyl amine

¹A^'

C_s

417

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

418

CH₃PH₂

Methyl phosphine

¹A^'

C_s

419

SiH₃NH₂

Silane, amino

420

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

421

BH₃PH₃

borane phosphine

422

BH₃NH₃

borane ammonia

¹A₁

C_3v

423

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

424

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

425

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

426

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

427

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

428

N₂H₇⁺

ammonia ammonium dimer

429

LiO

lithium oxide

²Σ

C_∞v

430

LiO^-

lithium oxide anion

¹Σ

C_∞v

431

LiO^-

lithium oxide anion

³Σ

C_∞v

432

LiO⁺

lithium oxide cation

³Σ

C_∞v

433

LiO⁺

lithium oxide cation

¹Σ

C_∞v

434

LiS

Lithium monosulfide

²Π

C_∞v

435

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

436

NaO

sodium monoxide

²Σ

C_∞v

437

NaS

Sodium sulfide

²Π

C_∞v

438

LiSe

Lithium monoselenide

439

BeO

beryllium oxide

¹Σ

C_∞v

440

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

441

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

442

MgO

magnesium oxide

¹Σ⁺

C_∞v

443

ZnO

zinc monoxide

¹Σ

C_∞v

444

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

445

ZnS

Zinc sulfide

³Π

C_∞v

446

boron monoxide

²Σ

C_∞v

447

BO^-

boron monoxide anion

¹Σ

C_∞v

448

ScO

Scandium monoxide

²Σ

C_∞v

449

GaO

Gallium monoxide

²Σ

C_∞v

450

GaS

Gallium monosulfide

451

Carbon monoxide

¹Σ

C_∞v

452

Carbon monoxide

³Π

C_∞v

453

CO^-

carbon monoxide anion

²Π

C_∞v

454

CO⁺

carbon monoxide cation

²Σ

C_∞v

455

carbon monosulfide

¹Σ

C_∞v

456

SiO

Silicon monoxide

¹Σ

C_∞v

457

SiS

silicon monosulfide

¹Σ

C_∞v

458

TiO

Titanium monoxide

³Δ

C_∞v

459

CSe

Carbon monoselenide

¹Σ

C_∞v

460

GeO

Germanium monoxide

¹Σ

C_∞v

461

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

462

GeS

Germanium monosulfide

¹Σ

C_∞v

463

SiSe

Silicon Monoselenide

464

SiSe⁺

Silicon Monoselenide cation

465

GeSe

Germanium monoselenide

466

Nitric oxide

²Π

C_∞v

467

NO^-

nitric oxide anion

³Σ

C_∞v

468

NO^-

nitric oxide anion

¹Δ

C_∞v

469

NO⁺

nitric oxide cation

¹Σ

C_∞v

470

Mononitrogen monosulfide

²Π

C_∞v

471

NS^-

nitrogen sulfide anion

³Σ

C_∞v

472

Phosphorus monoxide

²Π

C_∞v

473

phosphorus sulfide

²Σ

C_∞v

474

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

475

Vanadium monoxide

⁴Σ^-

476

AsO

Arsenic monoxide

²Π

C_∞v

477

NSe

Nitrogen monoselenide

²Π

C_∞v

478

AsS

Arsenic monosulfide

²Π

C_∞v

479

PSe

Phosphorus monoselenide

²Π

C_∞v

480

AsSe

Arsenic monoselenide

²Π

C_∞v

481

O₂

Oxygen diatomic

³Σ_g

D_∞h

482

O₂

Oxygen diatomic

¹Δ_g

D_∞h

483

O₂

Oxygen diatomic

¹Σ_u^-

D_∞h

484

O₂^-

oxygen diatomic anion

²Π

D_∞h

485

O₂^--

dioxygen dianion

486

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

487

Sulfur monoxide

³Σ

C_∞v

488

Sulfur monoxide

¹Σ

C_∞v

489

SO⁺

sulfur monoxide cation

²Π

C_∞v

490

S₂

Sulfur diatomic

³Σ_g

D_∞h

491

S₂

Sulfur diatomic

¹Σ

D_∞h

492

SeO

Selenium monoxide

³Σ

C_∞v

493

Se₂

Selenium diatomic

³Σ_g

D_∞h

494

LiOH

lithium hydroxide

¹Σ

C_∞v

495

BeOH

beryllium monohydroxide

²A^'

C_s

496

BeOH

beryllium monohydroxide

²Σ

C_∞v

497

HBO

Boron hydride oxide

¹Σ

C_∞v

498

HBS

hydrogen boron sulfide

¹Σ

C_∞v

499

COH

Hydroxymethylidyne

500

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

501

HCO

Formyl radical

²A^'

C_s

502

HCO^-

formyl anion

¹A^'

C_s

503

HCO⁺

Formyl cation

¹Σ

C_∞v

504

HCS^-

Thioformyl anion

¹A^'

C_s

505

HCS^-

Thioformyl anion

³A^"

C_s

506

HCS⁺

Thioformyl cation

¹Σ

C_∞v

507

HNO

Nitrosyl hydride

¹A^'

C_s

508

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

509

NOH

Hydroxyimidogen

³A^"

C_s

510

NOH⁺

O-protonated nitric oxide

²A^'

C_s

511

HNS

Sulfur imide

¹A^'

C_s

512

HNS^-

Sulfur imide anion

²A

C_s

513

HO₂

Hydroperoxy radical

²A^"

C_s

514

HO₂^-

Hydroperoxy anion

¹A^'

C_s

515

HO₂⁺

Hydroperoxy cation

³A^"

C_s

516

HO₂⁺

Hydroperoxy cation

³Σ

C_∞v

517

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

518

HSO⁺

Sulfur Monoxide, S-protonated

519

SOH

Sulfur Hydroxide

520

SOH⁺

Sulfur Monoxide, protonated

521

HS₂

Thiosulfeno radical

²A^"

C_s

522

H₂CO

Formaldehyde

¹A₁

C_2v

523

H₂CO^-

formaldehyde anion

²A^'

C_s

524

H₂CO^-

formaldehyde anion

525

H₂CO⁺

formaldehyde cation

²B₂

C_2v

526

HOCH

hydroxycarbene

¹A^'

CS trans

527

HOCH

hydroxycarbene

¹A^'

CS cis

528

H₂CS

Thioformaldehyde

¹A₁

C_2v

529

H₂CS^-

thioformaldehyde anion

530

H₂CS^-

thioformaldehyde anion

531

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

532

H₂CSe

Selenoformaldehyde

533

H₂NO

nitroxide

²B₁

C_2v

534

H₂NO

nitroxide

²A^'

C_s

535

H₂O₂

Hydrogen peroxide

¹A

C₂

536

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

537

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

538

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

539

H₂OO

water oxide

540

HOSH

hydrogen thioperoxide

541

H₂S₂

Disulfane

¹A

C₂

542

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

543

H₂Se₂

hydrogen diselenide

544

CH₂OH

Hydroxymethyl radical

²A

C₁

545

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

546

CH₃O^-

methoxy anion

¹A₁

C_3v

547

CH₃O⁺

Methoxy cation

³A₁

C_3v

548

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

549

NH₂OH

hydroxylamine

¹A^'

C_s

550

NH₂OH⁺

Hydroxylamine cation

551

NH₃O

Ammonia Oxide

¹A₁

C_3v

552

H₂POH

Phosphinous acid

¹A₁^'

CS trans

553

H₂POH

Phosphinous acid

¹A₁^'

CS cis

554

H₃PO

Phosphine oxide

¹A₁

C_3v

555

NH₂SH

Thiohydroxylamine

556

NH₂SH

Thiohydroxylamine

557

NH₃S

sulfidoazane

558

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

559

CH₃OH

Methyl alcohol

¹A^'

C_s

560

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

561

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

562

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

563

CH₃OH⁺

Methyl alcohol cation

²A

C₁

564

CH₃SH

Methanethiol

¹A^'

C_s

565

CH₃SH⁺

Methanethiol cation

²A^"

C_s

566

SiH₃OH

silanol

567

CH₃SeH

Methane selenol

¹A^'

C_s

568

NH₂OH₂⁺

protonated hydroxylamine

569

NH₃OH⁺

N-protonated hydroxylamine

570

H₂OH₂O

water dimer

¹A^'

C_s

571

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

572

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

573

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

574

LiF

lithium fluoride

¹Σ

C_∞v

575

LiCl

lithium chloride

¹Σ

C_∞v

576

NaF

sodium fluoride

¹Σ

C_∞v

577

NaF⁺

sodium fluoride cation

²Σ

C_∞v

578

NaCl

Sodium Chloride

¹Σ

C_∞v

579

LiBr

Lithium Bromide

¹Σ

C_∞v

580

LiF^-

lithium fluoride anion

²Σ

C_∞v

581

LiF⁺

lithium fluoride cation

²Π

C_∞v

582

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

583

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

584

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

585

TiCl

Titanium Monochloride

⁴Σ

C_∞v

586

ZnF

Zinc monofluoride

²Σ

C_∞v

587

Boron monofluoride

¹Σ

C_∞v

588

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

589

AlCl

Aluminum monochloride

¹Σ

C_∞v

590

ScF

Scandium monofluoride

¹Σ

C_∞v

591

BBr

Boron monobromide

¹Σ

C_∞v

592

GaF

Gallium monofluoride

¹Σ

C_∞v

593

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

594

AlBr

Aluminum monobromide

595

GaCl

Gallium monochloride

¹Σ_G

C_∞v

596

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

597

GaBr

Gallium monobromide

598

Fluoromethylidyne

²Π

C_∞v

599

CF^-

carbon monofluoride anion

¹Σ

C_∞v

600

SiF

silicon monofluoride

²Π

C_∞v

601

SiF^-

silicon monofluoride anion

³Σ

C_∞v

602

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

603

SiCl

Clorosilylidyne

²Π

C_∞v

604

CBr

Carbon monobromide

²Π

C_∞v

605

GeF

Germanium monofluoride

²Π

C_∞v

606

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

607

GeCl

Germanium monochloride

²Π

C_∞v

608

GeCl⁺

Germanium monochloride cation

609

SiBr

Silicon monobromide

²Π

C_∞v

610

SiBr⁺

Silicon monobromide cation

611

nitrogen fluoride

¹Σ

C_∞v

612

NCl

nitrogen monochloride

³Σ

C_∞v

613

NCl

nitrogen monochloride

¹Σ

C_∞v

614

NCl^-

nitrogen monochloride anion

²Π

C_∞v

615

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

616

phosphorus monofluoride

¹Δ

C_∞v

617

PCl

phosphorus chloride

¹Σ

C_∞v

618

AsF

Arsenic monofluoride

³Σ

C_∞v

619

AsF

Arsenic monofluoride

¹Δ

C_∞v

620

NBr

nitrogen monobromide

³Σ^-

C_∞v

621

AsCl

Arsenic monochloride

³Σ

C_∞v

622

PBr

Phosphorus monobromide

623

Oxygen monofluoride

²Π

C_∞v

624

ClO

Monochlorine monoxide

²Π

C_∞v

625

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

626

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

627

Monosulfur monofluoride

²Π

C_∞v

628

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

629

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

630

SCl

sulfur monochloride

²Π

C_∞v

631

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

632

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

633

BrO

Bromine monoxide

²Π

C_∞v

634

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

635

BrO⁺

Bromine monoxide cation

636

SeF

Selenium monofluoride

²Π

C_∞v

637

SBr

Sulfur monobromide radical

638

SBr⁺

Sulfur monobromide cation

639

SeCl

Selenium monochloride

²Π

C_∞v

640

SeBr

Selenium monobromide

641

BrCl

Bromine monochloride

¹Σ

C_∞v

642

F₂

Fluorine diatomic

¹Σ_g

D_∞h

643

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

644

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

645

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

646

ClF⁺

clorine monofluoride cation

²Π

C_∞v

647

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

648

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

649

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

650

BrF

Bromine monofluoride

¹Σ

C_∞v

651

Br₂

Bromine diatomic

¹Σ_g

D_∞h

652

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

653

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

654

HCF

Fluoromethylene

¹A^'

C_s

655

HCF

Fluoromethylene

³A^"

C_s

656

HCCl

Chloromethylene

¹A^'

C_s

657

HCCl

Chloromethylene

³A^"

C_s

658

HSiF

fluorosilylene

659

HSiCl

Chlorosilylene

660

HSiBr

monobromosilylene

661

CHBr

bromomethylene

¹A^'

C_s

662

CHBr

bromomethylene

³A^"

C_s

663

HOF

Hypofluorous acid

¹A^'

C_s

664

HOCl

hypochlorous acid

¹A^'

C_s

665

HOCl⁺

hypochlorous acid cation

666

HOBr

Hypobromous acid

¹A^'

C_s

667

HOBr⁺

Hypobromous acid cation

²A^"

C_s

668

F₂H⁺

Fluorine, protonated

¹A^'

C_s

669

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

670

ClFH⁺

Chlorine fluoride, F-protonated

671

FClH⁺

Chlorine fluoride, Cl-protonated

672

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

673

CH₂Br

bromomethyl radical

²A^'

C_s

674

CH₂Br

bromomethyl radical

675

CH₂F

fluoromethyl radical

²A

C_s

676

CH₂F⁺

fluoromethyl cation

677

CH₂Cl⁺

chloromethyl cation

678

CH₂Cl

chloromethyl radical

²A^'

C_s

679

CH₂Cl

chloromethyl radical

²B₁

C_2v

680

NH₂F

monofluoroamine

¹A^'

C_s

681

NH₂Cl

chloramine

¹A^'

C_s

682

CH₃F⁺

methyl fluoride cation

683

CD₃F

methylfluoride-d3

¹A₁

C_3v

684

CH₃F

Methyl fluoride

¹A₁

C_3v

685

CD₃Cl

methyl chloride d3

¹A₁

C_3v

686

CH₃Cl

Methyl chloride

¹A₁

C_3v

687

CH₃Cl⁺

Methyl chloride cation

688

SiH₃F

monofluorosilane

¹A₁

C_3v

689

SiH₃Cl

chlorosilane

¹A₁

C₁

690

CH₃Br

methyl bromide

¹A₁

C_3v

691

GeH₃F

monofluorogermane

692

GeH₃Cl

monochlorogermane

693

SiH₃Br

bromosilane

¹A₁

C_3v

694

NH₃Cl⁺

protonated monochloroammonia

695

CH₃ClH⁺

methyl chloride, protonated

696

NH₄Cl

Ammonium chloride

697

LiNe⁺

Lithium Neon cation

698

Ne₂

Neon diatomic

¹Σ_g

D_∞h

699

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

700

Ar₂

Argon diatomic

¹S_g

D_∞h

701

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

702

Li₃

Lithium trimer

²B₂

C_2v

703

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

704

C₃

carbon trimer

¹Σ_g

D_∞h

705

C₃

carbon trimer

¹A₁

C_2v

706

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

707

SiC₂

Silicon dicarbide

708

C₃H₃

cyclopropenyl radical

²A^'

C_s

709

C₃H₃^-

Propargyl anion

¹A^'

C_s

710

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

711

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

712

C₃H₄

cyclopropene

¹A₁

C_2v

713

CH₂CCH₂

allene

¹A₁

D_2d

714

CH₃CCH

propyne

¹A^'

C_3v

715

C₃H₅

Allyl radical

²A₂

C_2v

716

C₃H₅

Allyl radical

²A^"

C_s

717

C₃H₅⁺

Allyl cation

¹A₁

C_2v

718

CH₃CHCH

1-propenyl radical

²A^'

C_s

719

C₃H₆

Cyclopropane

¹A₁^'

D_3h

720

CH₂CHCH₃

Propene

¹A^'

C_s

721

C₃H₇

n-Propyl radical

²A^"

C₁

722

C₃H₇⁺

cyclopropane, protonated

723

CH₃CHCH₃

Isopropyl radical

²A

C₂

724

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

725

C₃H₈

Propane

¹A₁

C_2v

726

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

727

Si₃H₈

trisilane

728

LiCN

lithium cyanide

¹Σ

C*V LiCN

729

LiCN

lithium cyanide

¹A^'

C_s

730

LiCN

lithium cyanide

¹Σ

C*V LiNC

731

NaCN

Sodium Cyanide

¹Σ

C_∞v

732

NaCN

Sodium Cyanide

¹A

C_s

733

NaCN

Sodium Cyanide

¹Σ

C_∞v

734

ZnCN

Zinc monocyanide

²Σ

C_∞v

735

ZnNC

Zinc isocyanide

²Σ

C_∞v

736

AlCN

Aluminum monocyanide

737

AlNC

Aluminum isocyanide

738

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

739

CNN

Diazocarbene

740

NCN

Cyanoimidogen

³Σ_g

D_∞h

741

NCN

Cyanoimidogen

¹Σ_g

D_∞h

742

N₃

azide radical

²Π_g

D_∞h

743

N₃^-

azide anion

¹Σ_G

D_∞h

744

N₃⁺

azide cation

³Σ_g

D_∞h

745

N₃⁺

azide cation

³Σ

C_∞v

746

HCCN

cyanomethylene

³A^"

C_s

747

HCCN

cyanomethylene

³Σ

C_∞v

748

HCCN

cyanomethylene

749

HN₃

hydrogen azide

¹A^'

C_s

750

HN₃⁺

Hydrazoic acid cation

751

HNCNH

diiminomethane

¹A

C₂

752

CH₂N₂

diazirine

¹A₁

C_2v

753

NH₂CN

cyanamide

¹A^'

C_s

754

NH₂CN

cyanamide

¹A₁

C_2v

755

HNNNH⁺

1,2-Triazadienium

756

NH₂NN⁺

hydrazoic acid, protonated

757

CH₃CN

Acetonitrile

¹A₁

C_3v

758

CH₃CN^-

acetonitrile anion

²E

C_3v

759

CH₃CN^-

acetonitrile anion

²A^'

C_s

760

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

761

CH₃NC

methyl isocyanide

¹A₁

C_3v

762

CHNCH₂

2H-Azirine

763

CHNHCH

1H-Azirine

764

H₂CCNH

Ethenimine

765

H₂CNCH

methyleneaminomethylene

766

HCCNH₂

Ethynamine

767

HCNCH₂⁺

2H-Azirine cation

768

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

769

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

770

NH₂CNH⁺

cyanamide, cn protonated

771

NH₃CN⁺

cyanamide, amine protonated

772

CH₂CHNH

vinylazine

²A^"

CS cis

773

CH₂CHNH

vinylazine

²A^"

CS trans

774

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

775

CH₃CHNH

ethanimine

¹A^'

CS NH down

776

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

777

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

778

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

779

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

780

CH₃CH₂NH₂

Ethylamine

781

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

782

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

783

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

784

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

785

Li₂O

dilithium oxide

¹Σ_g

D_∞h

786

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

787

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

788

Li₂S

dilithium sulfide

¹A₁

C_2v

789

Na₂O

disodium monoxide

¹Σ_g

Linear

790

Na₂O

disodium monoxide

¹A₁

C_2v

791

Na₂S

Sodium sulfide

792

Na₂S

Sodium sulfide

793

LiO₂

Lithium dioxide

794

NaO₂

Sodium superoxide

795

CCO

Dicarbon monoxide

³Σ

C_∞v

796

CCO

Dicarbon monoxide

¹Π

C_∞v

797

NCO

isocyanato radical

²Π

C_∞v

798

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

799

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

800

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

801

N₂O

Nitrous oxide

¹Σ

C_∞v

802

N₂O^-

Nitrous oxide anion

²A^'

C_s

803

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

804

NNS

Nitrogen sulfide

¹Σ

C_∞v

805

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

806

CO₂

Carbon dioxide

¹Σ_g

D_∞h

807

CO₂^-

Carbon dioxide anion

²A₁

C_2v

808

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

809

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

810

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

811

OCS

Carbonyl sulfide

¹Σ

C_∞v

812

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

813

CS₂

Carbon disulfide

¹Σ_g

D_∞h

814

CS₂^-

Carbon disulfide anion

²A₁

C_2v

815

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

816

TiO₂

Titanium dioxide

¹A₁

C_2v

817

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

818

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

819

OCSe

Carbonyl selenide

¹Σ

C_∞v

820

SCSe

Carbon sulfide selenide

821

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

822

CSe₂

Carbon diselenide

¹A₁

D_∞h

823

NO₂

Nitrogen dioxide

²A₁

C_2v

824

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

825

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

826

NSO

sulfinyl amidogen

827

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

828

SNO

Nitrogen oxide sulfide

829

AsO₂

Aresenic dioxide

²A₁

C_2v

830

O₃

Ozone

¹A₁

C_s

831

SO₂

Sulfur dioxide

¹A₁

C_2v

832

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

833

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

834

SSO

Disulfur monoxide

¹A^'

C_s

835

S₃

Sulfur trimer

¹A₁

C_2v

836

S₃

Sulfur trimer

837

S₃^-

Sulfur trimer anion

²B₁

C_2v

838

S₃⁺

Sulfur trimer cation

²B₂

C_2v

839

SeO₂

Selenium dioxide

¹A₁

C_2v

840

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

841

HCCO

ketenyl radical

²Π

C_∞v

842

HCCO

ketenyl radical

²A^"

C_s

843

HCNO

fulminic acid

¹Σ

C_∞v

844

HCNO

fulminic acid

¹A^'

C_s

845

HNCS

Isothiocyanic acid

846

HSCN

thiocyanic acid

¹A^'

C_s

847

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

848

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

849

HCOO

formate neutral radical

²A^'

C_s

850

HOCO

Hydrocarboxyl radical

¹A^'

cis

851

HOCO

Hydrocarboxyl radical

¹A^'

trans

852

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

853

HNO₂⁺

nitrous acid cation

²A^'

C_s

854

O₃H⁺

protonated ozone

¹A^'

C_s

855

O₃H⁺

protonated ozone

856

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

857

C₂H₂O

Oxirene

¹A₁

C_2v

858

CH₂CO

Ketene

¹A₁

C_2v

859

CH₂CO⁺

Ketene cation

²B₁

C_2v

860

CH₂CS

Thioketene

861

Be(OH)₂

Beryllium hydroxide

862

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

863

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

864

NH₂NO

Nitrosamide

¹A

C₁

865

CH₂O₂

Dioxirane

¹A₁

C_2v

866

H₂COO

Dioxymethyl radical

²A^'

C_s

867

H₂COO⁺

dioxymethyl cation

²A^'

C_s

868

HCOOH

Formic acid

¹A^'

C_s

869

HCOOH

Formic acid

870

H₂O₃

Hydrogen trioxide

¹A

C₂

871

HSSSH

trisulfane

¹A

C₂

872

HSSSH

trisulfane

¹A^'

C_s

873

NaOCH₃

Sodium methoxide

¹A₁

C_3v

874

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

875

BH₃CO

Borane carbonyl

¹A₁

C_3v

876

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

877

CH₂COH⁺

ketene, protonated

878

CH₃CO^-

Acetyl anion

¹A^'

C_s

879

CH₃CO⁺

acetyl cation

¹A₁

C_3v

880

CH₂NOH

formaldoxime

¹A^'

C_s

881

CH₃NO

nitrosomethane

¹A^'

C_s

882

CHONH₂

formamide

¹A^'

Planar

883

CHONH₂

formamide

¹A

Non-Planar

884

CNOH₃

1,2-oxaziridine

¹A

C₁

885

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

886

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

887

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

888

CHSNH₂

thioformamide

889

NHCHSH

Methanimidothioic acid

890

CH₂OOH

CH2OOH radical

²A

C₁

891

CH₃OO^-

methylperoxy anion

¹A^'

C_s

892

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

893

C₂H₄O

Ethylene oxide

¹A₁

C_2v

894

C₂H₄O⁺

ethylene oxide cation

895

CH₃CHO

Acetaldehyde

¹A^'

C_s

896

CH₃CHO⁺

acetaldehyde cation

897

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

898

C₂H₄S

Thiirane

¹A₁

C_2v

899

CH₂CHSH

Ethenethiol

900

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

901

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

902

NH₂CHOH⁺

Formamide, O-protonated

903

CH₂(OH)₂

methanediol

¹A

C₂

904

CH₃SSH

Hydrogen methyl disulfide

905

HSCH₂SH

Methanedithiol

906

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

907

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

908

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

909

CH₃CH₂O

Ethoxy radical

²A^'

C_s

910

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

911

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

912

CH₃OCH₂

methoxymethyl radical

²A

C₁

913

NH₂CH₂OH

aminomethanol

914

CH₃CH₂OH

Ethanol

¹A^'

C_s

915

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

916

CH₃CH₂SH

ethanethiol

¹A^'

C_s

917

CH₃CH₂SH

ethanethiol

¹A

C₁

918

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

919

CH₃SCH₃⁺

dimethyl sulfide cation

920

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

921

CuF₂

Copper difluoride

²Π_g

D_∞h

922

CNF

iso cyanogen fluoride

¹Σ

C_∞v

923

FCN

Cyanogen fluoride

¹Σ

C_∞v

924

ClCN

chlorocyanogen

¹Σ

C_∞v

925

BrCN

Cyanogen bromide

¹Σ

C_∞v

926

FBO

Boron monofluoride monoxide

927

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

928

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

929

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

930

BeBr₂

Beryllium bromide

931

FCO

Carbonyl fluoride

²A^'

C_s

932

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

933

ClCO

carbonyl monochloride

²A^'

C_s

934

BF₂

Boron difluoride radical

²A₁

C_2v

935

FNO

Nitrosyl fluoride

¹A^'

C_s

936

ClNO

Nitrosyl chloride

¹A^'

C_s

937

FNS

Thionitrosyl fluoride

¹A^'

C_s

938

FSN

Thiazyl fluoride

¹A^'

C_s

939

OPCl

Phosphorus oxychloride

940

BrNO

Nitrosyl bromide

¹A^'

C_s

941

CF₂

Difluoromethylene

¹A₁

D_∞h

942

CF₂

Difluoromethylene

³B₁

C_2v

943

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

944

CFCl

chlorofluoromethylene

¹A^'

C_s

945

SiF₂

Silicon difluoride

¹A₁

C_2v

946

SiF₂

Silicon difluoride

³B₁

C_2v

947

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

948

CCl₂^-

dichloromethylene anion

²B₁

C_2v

949

GeF₂

Germanium difluoride

¹A₁

C_2v

950

GeCl₂

Germanium dichloride

¹A₁

C_2v

951

CBr₂

dibromomethylene

¹A₁

C_2v

952

CBr₂

dibromomethylene

³B₁

C_2v

953

FOO⁺

Fluorine dioxide cation

954

OClO

Chlorine dioxide

²B₁

D_∞h

955

OClO^-

Chlorine dioxide anion

¹A^'

C_s

956

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

957

ClSO

Sulfur chloride oxide

²A^"

C_s

958

BrOO

Bromine dioxide

959

OBrO

Bromine dioxide radical

²B₁

C_2v

960

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

961

PF₂

Phosphorus difluoride

962

PF₂⁺

Phosphorus difluoride cation

963

FClO

chlorosyl fluoride

¹A^'

C_s

964

F₂O

Difluorine monoxide

¹A₁

C_2v

965

ClOF

Chlorine hypofluorite

¹A^'

C_s

966

SF₂

sulfur difluoride

¹A₁

C_2v

967

SF₂^-

sulfur difluoride anion

²A^'

C_s

968

SF₂^-

sulfur difluoride anion

²Π

D_∞h

969

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

970

SCl₂

Sulfur dichloride

¹A₁

C_2v

971

SeF₂

Selenium difluoride

972

BrOCl

Bromine hypochlorite

¹A^'

C_s

973

SeCl₂

Selenium Dichloride

974

SBr₂

Sulfur dibromide

975

SeBr₂

Selenium dibromide

976

F₃^-

trifluoride anion

¹Σ_g

D_∞h

977

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

978

Br₃^-

tribromide anion

979

SFCl

Sulfur chloride fluoride

980

HCCF

Fluoroacetylene

¹Σ

C_∞v

981

HCCCl

Chloroacetylene

¹Σ

C_∞v

982

HCCBr

bromoacetylene

¹Σ

C_∞v

983

HFCO

formyl fluoride

¹A^'

C_s

984

HFCO⁺

formyl fluoride cation

²A^'

C_s

985

COHCl

Formyl chloride

¹A^'

C_s

986

COHBr

Formyl bromide

¹A^'

C_s

987

CHCl₂

dichloromethyl radical

²B₁

C_2v

988

CHCl₂

dichloromethyl radical

²A^'

C_s

989

CHF₂

difluoromethyl radical

²A

C_s

990

CHF₂⁺

difluoromethyl cation

991

CHFCl

Chlorofluoromethyl radical

992

CHFCl⁺

Chlorofluoromethyl cation

993

CHCl₂⁺

dichloromethyl cation

994

CHBr₂

dibromomethyl radical

995

HOClO

Chlorous acid

¹A

C₁

996

HOClO

Chlorous acid

¹A^'

C_s

997

NHF₂

difluoramine

998

NHCl₂

dichloroamine

999

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1000

CH₂FCl

fluorochloromethane

¹A^'

C_s

1001

SiH₂F₂

difluorosilane

1002

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1003

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1004

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1005

CH₂Br₂

dibromomethane

¹A₁

C_2v

1006

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1007

CH₃MgBr

Methyl Magnesium Bromide

1008

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1009

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1010

C₂H₃Br

vinyl bromide

¹A^'

C_s

1011

CH₂FOH

fluoromethanol

1012

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1013

CHClCH₃

1-chloroethyl radical

²A

C₁

1014

C₂H₅F

fluoroethane

¹A^'

C_s

1015

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1016

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1017

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1018

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1019

C₄

Carbon tetramer

³Σ_g

D_∞h

1020

C₄

Carbon tetramer

1021

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1022

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1023

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1024

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1025

C₄H₄

cyclobutadiene

¹A_g

D_2h

1026

C₄H₄

Tetrahedrane

1027

C₄H₆

1-Methylcyclopropene

¹A

C₁

1028

C₄H₆

Cyclobutene

¹A₁

C_2v

1029

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1030

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1031

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1032

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1033

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1034

C₄H₈

methylcyclopropane

¹A^'

C_s

1035

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1036

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1037

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1038

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1039

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1040

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1041

Li₃N

trilithium nitride

¹A^'

D_3h

1042

Li₃N

trilithium nitride

¹A₁

C_3v

1043

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1044

As₄

Arsenic tetramer

¹A₁

T_d

1045

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1046

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1047

H₂CNCN

cyanamide, methylene

1048

HNCCNH

Ethenediimine

1049

C₃H₃N

acrylonitrile

¹A^'

C_s

1050

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1051

CH₃N₃

methyl azide

¹A^'

C_s

1052

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1053

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1054

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1055

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1056

CH₅N₃

Guanidine

¹A

C₁

1057

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1058

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1059

H₂NCHCHNH₂

diaminoethylene

1060

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1061

CH₆N₃⁺

guanidinium

¹A₁

D₃

1062

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1063

CH₇N₃

triaminomethane

1064

C₄H₈

cyclobutane

¹A₁

D_2d

1065

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1066

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1067

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1068

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1069

N(SiH₃)₃

trisilylamine

1070

(CH₃)₃NH⁺

protonated trimethyl amine

1071

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1072

Na₂O₂

disodium dioxide

1073

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1074

ONNO

NO dimer

¹A_g

trans C2H

1075

ONNO

NO dimer

¹A₁

cis C2V

1076

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1077

CS₃^--

Carbonotrithioate

1078

NO₃^-

nitrate anion

¹A₁^'

D_3h

1079

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1080

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1081

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1082

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1083

SO₃^--

Sulfate dianion

1084

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1085

SeO₃

selenium trioxide

¹A₁^'

D_3h

1086

S₄

Sulfur tetramer

1087

S₄

Sulfur tetramer

1088

S₄

Sulfur tetramer

1089

HCO₃^-

bicarbonate anion

¹A^'

C_s

1090

HCO₃^-

bicarbonate anion

1091

HNO₃

Nitric acid

¹A^'

C_s

1092

NH₂NO₂

nitramide

¹A^'

C_s

1093

C₃H₂O

Propadienal

1094

C₃H₂O

Propadienal

1095

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1096

H₂CO₃

Carbonic acid

¹A₁

C_2v

1097

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1098

H₂SO₃

Sulfurous acid

¹A^'

C_s

1099

CH₃NCO

methylisocyante

1100

HOCH₂CN

cyanomethanol

1101

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1102

CH₃ONO

Methyl nitrite

¹A^'

C₁

1103

NH₂COOH

Carbamic acid

¹A^'

C_s

1104

NH₂COOH

Carbamic acid

¹A

C₁

1105

H₃AlO₃

Aluminum hydroxide

1106

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1107

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1108

CH₂CHCHO

Acrolein

¹A^'

C_s

1109

CH₂CHCHO

Acrolein

1110

NH₂CONH₂

Urea

¹A

C₂

1111

NH₂CONH₂

Urea

¹A^'

C_s

1112

NH₂CONH₂

Urea

¹A₁

C_2v

1113

CH₃COOH

Acetic acid

¹A^'

C_s

1114

CH₃OCHO

methyl formate

¹A^'

C_s

1115

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1116

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1117

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1118

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1119

CH₂C(OH)NH₂

1-amino vinyl alchohol

1120

CH₃C(OH)=NH

Ethaninidic acid

1121

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1122

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1123

CH₃CONH₂

Acetamide

¹A^'

C₁

1124

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1125

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1126

CH₃CSNH₂

Ethanethioamide

1127

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1128

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1129

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1130

C₃H₅OH

Cyclopropanol

¹A

C₁

1131

C₃H₆O

2-Propen-1-ol

¹A

C₁

1132

C₃H₆O

Acetone enol

¹A^'

C_s

1133

C₃H₆O

Oxetane

¹A₁

C_2v

1134

C₃H₆O

Oxetane

¹A^'

C_s

1135

C₃H₆O

Propylene oxide

¹A

C₁

1136

CH₃CH₂CHO

Propanal

¹A^'

C_s

1137

CH₃COCH₃

Acetone

¹A₁

C_2v

1138

CH₃COCH₃^-

acetone anion

²A^'

C_s

1139

C₃H₆S

Thietane

¹A^'

C_s

1140

C₃H₆S

Thiirane, methyl-

¹A

C₁

1141

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1142

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1143

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1144

C₃H₇OH

1-Propanol

¹A^'

C_s

1145

C₃H₇OH

1-Propanol

1146

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1147

Li₂F₂

Lithium fluoride dimer

1148

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1149

FNO₂

Nitryl fluoride

¹A₁

C_2v

1150

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1151

ClNO₂

Nitryl chloride

¹A₁

C_2v

1152

ClONO

chlorine nitrite

¹A^'

CS cis

1153

BrONO

Bromine nitrite

¹A^'

CS trans

1154

BrONO

Bromine nitrite

¹A^'

CS cis

1155

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1156

CF₂O

Carbonic difluoride

¹A₁

C_2v

1157

CF₂O⁺

Carbonic difluoride cation

1158

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1159

CCl₂O

Phosgene

¹A₁

C_2v

1160

Cl₂CS

Thiophosgene

¹A₁

C_2v

1161

COBr₂

Carbonic dibromide

¹A₁

C_2v

1162

BF₃

Borane, trifluoro-

¹A^'

D_3h

1163

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1164

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1165

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1166

BF₃⁺

boron trifluoride cation

1167

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1168

BClF₂

Chlorodifluoroborane

1169

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1170

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1171

BCl₃⁺

Boron Trichloride cation

1172

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1173

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1174

BBr₃

Boron tribromide

¹A₁^'

D_3h

1175

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1176

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1177

CF₂Cl

difluorochloromethyl radical

1178

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1179

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1180

CFCl₂

dichlorofluoromethyl radical

1181

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1182

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1183

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1184

CBr₃

tribromomethyl radical

1185

FOOF

Perfluoroperoxide

¹A

C₂

1186

ClO₂F

Chloryl fluoride

¹A^'

C_s

1187

F₂SO

Thionyl Fluoride

¹A^'

C_s

1188

ClOOCl

Dichlorine dioxide

¹A

C₂

1189

SOCl₂

thionyl chloride

¹A^'

C_s

1190

SSCl₂

Thiothionyl chloride

1191

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1192

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1193

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1194

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1195

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1196

NCl₃

nitrogen trichloride

¹A₁

C_3v

1197

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1198

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1199

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1200

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1201

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1202

SF₃

Sulfur trifluoride

²A^'

C_s

1203

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1204

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1205

HClO₃

Chloric Acid

¹A^'

C_s

1206

HClO₃

Chloric Acid

¹A

C₁

1207

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1208

SiHF₃

trifluorosilane

1209

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1210

CDCl₃

trichloromethane-d

¹A₁

C_3v

1211

CHCl₃

Chloroform

¹A₁

C_3v

1212

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1213

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1214

CHFClBr

fluorochlorobromomethane

¹A

C₁

1215

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1216

CHBr₂F

dibromofluoromethane

1217

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1218

CHBr₃

bromoform

¹A₁

C_3v

1219

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1220

AsF₃H⁺

Arsenic trifluoride, protonated

1221

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1222

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1223

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1224

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1225

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1226

CHClCHCl

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

¹A₁

C_2v

1227

CHBrCHBr

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

1228

CHBrCHBr

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

1229

CH₃COF

Acetyl fluoride

¹A^'

NULL

1230

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1231

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1232

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1233

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1234

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1235

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1236

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1237

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1238

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1239

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1240

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1241

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1242

CH₂CHCH₂F

Allyl Fluoride

1243

CH₂CHCH₂F

Allyl Fluoride

1244

CH₃CHCHF

trans-1-Fluoro-1-propene

1245

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1246

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1247

CH₂FCH₂OH

2-fluoroethanol

1248

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1249

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1250

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1251

CH₂FCH₂CH₃

1-Fluoropropane

1252

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1253

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1254

B₅H₉

pentaborane9

1255

C₅H₄

pentatetraene

1256

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1257

C₅H₆

Propellane

¹A₁

D_3h

1258

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1259

C₅H₈

Bicyclo[1.1.1]pentane

1260

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1261

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1262

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1263

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1264

C₄H₄N

pyrrolide radical

²A₂

C_2v

1265

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1266

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1267

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1268

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1269

C₄H₅N

Pyrrole

¹A₁

C_2v

1270

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1271

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1272

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1273

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1274

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1275

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1276

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1277

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1278

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1279

B₂O₃

diboron trioxide

1280

B₂O₃

diboron trioxide

1281

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1282

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1283

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1284

HOONO₂

peroxy nitric acid

¹A

C₁

1285

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1286

CHOOCHO

diformyl ether

1287

H₂SeO₄

Selenic acid

¹A

C₂

1288

C₃H₃NO

Isoxazole

¹A^'

C_s

1289

C₃H₃NO

Oxazole

¹A^'

C_s

1290

C₃H₃NS

Thiazole

1291

C₄H₄O

Furan

¹A₁

C₂

1292

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1293

C₄H₄Se

selenophene

1294

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1295

HOCHCCHOH

allenediol

¹A

C₂

1296

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1297

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1298

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1299

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1300

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1301

CH₂CHSCHCH₂

Divinyl sulfide

1302

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1303

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1304

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1305

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1306

C₄H₁₀O

1-Butanol

¹A^'

C_s

1307

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1308

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1309

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1310

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1311

C₄H₉SH

1-Butanethiol

1312

BrONO₂

Bromine nitrate

¹A^'

C_s

1313

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1314

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1315

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1316

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1317

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1318

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1319

CCl₄

Carbon tetrachloride

¹A₁

T_d

1320

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1321

CBrCl₂F

bromodichlorofluoromethane

1322

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1323

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1324

CBr₂ClF

dibromochlorofluoromethane

1325

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1326

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1327

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1328

GeBr₄

Germanium tetrabromide

1329

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1330

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1331

SeF₄

Selenium tetrafluoride

1332

SCl₄

Sulfur tetrachloride

1333

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1334

HClO₄

perchloric acid

¹A

C_s

1335

CF₃OH

trifluoromethanol

¹A^'

C_s

1336

CH₂ClCCCl

1,3-dichloropropyne

1337

CHCl₂CCH

3,3-dichloropropyne

1338

CHCl₂CHO

dichloroacetaldehyde

1339

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1340

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1341

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1342

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1343

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1344

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1345

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1346

CH₂FCH₂CH₂F

1,3-difluoropropane

1347

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1348

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1349

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1350

C₂H₂N₂O

Furazan

1351

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1352

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1353

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1354

C₆H₅^-

phenyl anion

¹A₁

C_2v

1355

C₆H₆

Prismane

1356

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1357

C₆H₆

Benzene

¹A_1g

D_6h

1358

C₆H₆

Benzvalene

¹A₁

C_2v

1359

C₆H₆

Dewar Benzene

1360

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1361

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1362

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1363

C₆H₈

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

¹A^'

C_2h

1364

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1365

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1366

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1367

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1368

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1369

C₆H₁₂

hex-1-ene

¹A^'

C_s

1370

N₃P₃

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

1371

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1372

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1373

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1374

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1375

C₃H₂O₃

vinylene carbonate

1376

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1377

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1378

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1379

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1380

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1381

C₅H₆O

2H-Pyran

1382

C₅H₆O

Pentadienal

1383

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1384

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1385

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1386

C₅H₈O

Cyclopentanone

¹A

C₂

1387

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1388

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1389

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1390

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1391

C₄F₂

difluorobutadiyne

1392

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1393

C₂ClF₃

Ethene, chlorotrifluoro-

1394

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1395

CFClCClF

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

¹A_G

C_2h

1396

CFClCFCl

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

¹A₁

C_2v

1397

C₂Br₄

tetrabromoethene

1398

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1399

SiF₅^-

silicon pentafluoride anion

1400

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1401

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1402

SF₅

Sulfur pentafluoride

²A₁

C_4v

1403

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1404

CHFClCHClF

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

¹A_G

C_i

1405

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1406

CHFClCHFCl

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

¹A

C₂

1407

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1408

CHCl₂CHCl₂

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

1409

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1410

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1411

C₄H₈O₂

Butanoic acid

¹A

C₁

1412

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1413

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1414

C₇H₁₂

Norbornane

¹A₁

C_2v

1415

C₇H₁₄

cycloheptane

¹A

C₂

1416

CH(CN)₃

tricyanomethane

1417

HN=C=C(CN)₂

Dicyanoketenimine

1418

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1419

C₆H₁₃N

cyclohexanamine

¹A

C₁

1420

C₅H₄O₂

furfural

¹A^'

OCCO cis

1421

C₅H₄O₂

furfural

¹A^'

OCCO trans

1422

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1423

C₅H₈O₂

Acetylacetone

¹A

C₂

1424

C₇H₁₀

Norbornene

1425

C₆H₁₂O

Oxepane

1426

F₂CCCF₂

tetrafluoroallene

1427

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1428

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1429

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1430

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1431

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1432

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1433

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1434

C₈H₆

Calicene

¹A₁

C_2v

1435

C₈H₈

cubane

¹A_1G

O_h

1436

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1437

S₄N₄

Tetrasulfur tetranitride

1438

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1439

C₅H₉NO₂

Proline

¹A

C₁

1440

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1441

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1442

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1443

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1444

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1445

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1446

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1447

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1448

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1449

C₆H₄Cl₂

1,4-dichlorobenzene

1450

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1451

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1452

C(CN)₄

tetracyanomethane

¹A₁

T_d

1453

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1454

C₃F₆

hexafluoropropene

1455

C₁₀H₈

Azulene

¹A₁

C_2v

1456

C₁₀H₈

naphthalene

¹A_g

D_2h

1457

C₁₀H₁₀

bullvalene

1458

C₁₀H₂₂

Decane

¹A_G

C_2h

1459

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1460

C₁₂H₈

biphenylene

¹A_g

D_2h

1461

S₂F₁₀

disulphur decafluoride

1462

C₁₃H₁₀

Fluorene

1463

C₁₄H₁₄

Bibenzyl

¹A

C₂

1464

C₆H₅COC₆H₅

benzophenone

¹A

C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	NaH^-	sodium hydride anion	nah-
17	KH	Potassium hydride	kh
18	KH⁺	Potassium hydrogen cation	kh+
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	BeH^-	berylium monohydride anion	beh-
26	BeH⁺	beryllium monohydride cation	beh+
27	MgH^-	magnesium monohydride anion	mgh-
28	MgH⁺	magnesium monohydride cation	mgh+
29	CaH	Calcium monohydride	cah
30	CaH⁺	Calcium monohydride cation	cah+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	BH^-	boron monohydride anion	bh-
35	BH⁺	boron monohydride cation	bh+
36	AlH	aluminum monohydride	alh
37	AlH^-	aluminum monohydride anion	alh-
38	AlH⁺	aluminum monohydride cation	alh+
39	BH₂	boron dihydride	bh2
40	AlH₂	aluminum dihydride	alh2
41	BH₃^-	boron trihydride anion	bh3-
42	AlH₄^-	Aluminum tetrahydride anion	alh4-
43	Ti	Titanium atom	ti
44	Ti^-	Titanium atom anion	ti-
45	Ti⁺	Titanium atom cation	ti+
46	Sn	Tin atom	sn
47	Sn⁺	Tin cation	sn+
48	CH^-	methylidyne anion	ch-
49	CH⁺	Methylidyne cation	ch+
50	CH₄⁺	Methane cation	ch4+
51	SnH₄	Stannane	snh4
52	Sb	Antimony atom	sb
53	NH^-	Imidogen anion	nh-
54	NH⁺	imidogen cation	nh+
55	PH^-	phosphorus monohydride anion	ph-
56	PH⁺	phosphorus monohydride cation	ph+
57	SbH	Antimony monohydride	sbh
58	ND₂	Amidogen-d2	nd2
59	PH₂	Phosphino radical	ph2
60	ND₃	Ammonia-d3	nd3
61	SbH₃	Stibine	sbh3
62	Cr	Chromium atom	cr
63	Te	Tellurium atom	te
64	Te⁺	Tellurium atom cation	te+
65	DO	Hydroxyl-d	od
66	TeH	Telluryl radical	teh
67	D₂S	Hydrogen sulfide-d2	d2s
68	H₂Te	Hydrogen Telluride	h2te
69	Mn	Manganese atom	mn
70	I	Iodine atom	iodine
71	I^-	Iodine atom anion	iodine-
72	I⁺	Iodine atom cation	iodine+
73	DCl	Hydrochloric acid-d	dcl
74	HI	Hydrogen iodide	hi
75	HI⁺	Hydrogen iodide cation	hi+
76	H₂F⁺	dihydrogen fluoride cation	h2f+
77	H₂I⁺	Iodonium	h2i+
78	Fe	Iron atom	fe
79	Xe	Xenon atom	xe
80	NeH⁺	neon hydrogen cation	neh+
81	XeH⁺	Xenon, protonated	xeh+
82	Co	Cobalt atom	cobalt
83	Ni	Nickel atom	ni
84	Li₂^-	lithium diatomic anion	li2-
85	NaLi^-	lithium sodium anion	lina-
86	NaLi⁺	lithium sodium cation	lina+
87	LiK	Lithium Potassium	lik
88	NaK	Sodium Potassium	nak
89	NaK⁺	Sodium Potassium diatomic cation	nak+
90	K₂	Potassium diatomic	k2
91	Cu₂	Copper diatomic	cu2
92	Be₂⁺	Beryllium diatomic cation	be2+
93	Mg₂^-	magnesium diatomic anion	mg2-
94	Mg₂⁺	magnesium diatomic cation	mg2+
95	Ca₂	Calcium diatomic	ca2
96	B₂^-	Boron diatomic anion	b2-
97	Al₂^-	aluminum diatomic anion	al2-
98	Al₂⁺	aluminum diatomic cation	al2+
99	CaC	Calcium monocarbide	cac
100	C₂^-	carbon diatomic anion	c2-
101	Si₂^-	silcon diatomic anion	si2-
102	Si₂⁺	silcon diatomic cation	si2+
103	ZnCH₂	Zinc methylene	znch2
104	CuCH₃	monomethyl copper	cuch3
105	ZnCH₃	Zinc monomethyl	znch3
106	CH₂SiH₂	silaethylene	ch2sih2
107	C₂H₅⁺	Ethyl cation	c2h5+
108	CH₃SiH₃	methyl silane	ch3sih3
109	BN^-	boron nitride anion	bn-
110	AlN^-	aluminum mononitride anion	aln-
111	AlN⁺	aluminum mononitride cation	aln+
112	BN⁺	boron nitride cation	bn+
113	AlN	Aluminum nitride	aln
114	CN⁺	Cyano cation	cn+
115	CP	Carbon monophosphide	cp
116	CP^-	carbon monophosphide anion	cp-
117	CP⁺	carbon monophosphide cation	cp+
118	SiN	Silicon nitride	sin
119	SiN^-	silicon mononitride anion	sin-
120	SiN⁺	silicon mononitride cation	sin+
121	TiN	Titanium mononitride	tin
122	PN^-	phosphorus nitride anion	pn-
123	PN⁺	phosphorus nitride cation	pn+
124	P₂^-	phosphorus diatomic anion	p2-
125	P₂⁺	phosphorus diatomic cation	p2+
126	SbN	Antimony nitride	sbn
127	HNB	hydrogen nitrogen boron	hnb
128	HCN^-	Hydrogen cyanide anion	hcn-
129	NNH	Dinitrogen monohydride	nnh
130	HPO	Hydrogen phosphorus oxide	hpo
131	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
132	P₂H₄	Diphosphine	p2h4
133	NaO^-	sodium oxide anion	nao-
134	NaO⁺	sodium oxide cation	nao+
135	KO	Potassium monoxide	ko
136	KO⁺	Potassium monoxide cation	ko+
137	CuO	Copper Monoxide	cuo
138	BeS	beryllium sulfide	bes
139	MgO^-	magnesium oxide anion	mgo-
140	MgO⁺	magnesium oxide cation	mgo+
141	CaO	Calcium monoxide	cao
142	MgS	magnesium sulfide	mgs
143	MgS^-	magnesium sulfide anion	mgs-
144	MgS⁺	magnesium sulfide cation	mgs+
145	CaS	Calcium sulfide	cas
146	BeS^-	Beryllium monosulfide anion	bes-
147	BeS⁺	Beryllium monosulfide cation	bes+
148	AlO	Aluminum monoxide	alo
149	AlO^-	Aluminum monoxide anion	alo-
150	AlO⁺	aluminum monoxide cation	alo+
151	BS	boron sulfide	bs
152	BS^-	boron monosulfide anion	bs-
153	BS⁺	boron monosulfide cation	bs+
154	AlS	Aluminum sulfide	als
155	AlS^-	aluminum monosulfide anion	als-
156	AlS⁺	aluminum monosulfide cation	als+
157	BO⁺	boron monoxide cation	bo+
158	CS^-	carbon monosulfide anion	cs-
159	CS⁺	carbon monosulfide cation	cs+
160	SiO^-	silicon monoxide anion	sio-
161	SiO⁺	silicon monoxide cation	sio+
162	SiS^-	silicon monosulfide anion	sis-
163	SiS⁺	silicon monosulfide cation	sis+
164	CSe^-	Carbon monoselenide anion	cse-
165	CSe⁺	Carbon monoselenide cation	cse+
166	NS⁺	nitrogen sulfide cation	ns+
167	PO^-	phosphorus monoxide anion	po-
168	PO⁺	phosphorus monoxide cation	po+
169	PS^-	phosphorus monosulfide anion	ps-
170	PS⁺	phosphorus monosulfide cation	ps+
171	SO^-	sulfur monoxide anion	so-
172	S₂^-	sulfur diatomic anion	s2-
173	S₂⁺	sulfur diatomic cation	s2+
174	SeO^-	selenium monoxide anion	seo-
175	SeO⁺	selenium monoxide cation	seo+
176	SeS	Selenium monosulfide	ses
177	SeS^-	selenium monosulfide anion	ses-
178	SeS⁺	selenium monosulfide cation	ses+
179	TeO	Tellurium monoxide	teo
180	Se₂^-	selenium diatomic anion	se2-
181	Se₂⁺	selenium diatomic cation	se2+
182	Te₂	Tellurium diatomic	te2
183	NaOH	sodium hydroxide	naoh
184	KOH	Potassium hydroxide	koh
185	MgOH	magnesium hydroxide	mgoh
186	CaOH	Calcium monohydroxide	caoh
187	HCS	Thioformyl radical	hcs
188	HNO^-	Nitrosyl hydride anion	hno-
189	CH₃O	Methoxy radical	ch3o
190	CH₃S	thiomethoxy	ch3s
191	H₂ONH₃	Water Ammonia Dimer	h2onh3
192	LiCl^-	lithium chloride anion	licl-
193	LiCl⁺	lithium chloride cation	licl+
194	NaF^-	sodium fluoride anion	naf-
195	KF	Potassium Fluoride	kf
196	NaCl^-	sodium chloride anion	nacl-
197	NaCl⁺	sodium chloride cation	nacl+
198	KCl	Potassium Chloride	kcl
199	CuF	Copper monofluoride	cuf
200	LiBr^-	lithium bromide anion	libr-
201	LiBr⁺	lithium bromide cation	libr+
202	CuCl	Copper monochloride	cucl
203	NaBr	Sodium Bromide	nabr
204	NaBr^-	sodium bromide anion	nabr-
205	NaBr⁺	sodium bromide cation	nabr+
206	KBr	Potassium Bromide	kbr
207	LiI	Lithium Iodide	lii
208	NaI	Sodium Iodide	nai
209	KI	Potassium Iodide	ki
210	BeF	Beryllium monofluoride	bef
211	BeCl	beryllium monochloride	becl
212	MgF	Magnesium monofluoride	mgf
213	MgF^-	magnesium fluoride anion	mgf-
214	CaF	Calcium monofluoride	caf
215	MgCl	magnesium monochloride	mgcl
216	MgCl^-	magnesium monochloride anion	mgcl-
217	MgCl⁺	magnesium monochloride cation	mgcl+
218	CaCl	calcium monochloride	cacl
219	ZnF^-	Zinc monofluoride anion	znf-
220	ZnF⁺	Zinc monofluoride cation	znf+
221	ZnCl	Zinc monochloride	zncl
222	CaBr	Calcium monobromide	cabr
223	BeCl^-	beryllium monochloride anion	becl-
224	BeCl⁺	beryllium monochloride cation	becl+
225	BF^-	Boron monofluoride anion	bf-
226	BF⁺	Boron monofluoride cation	bf+
227	AlF^-	Aluminum monofluoride anion	alf-
228	AlF⁺	Aluminum monofluoride cation	alf+
229	BCl	boron monochloride	bcl
230	BCl^-	boron monochloride anion	bcl-
231	BCl⁺	boron monochloride cation	bcl+
232	AlCl^-	aluminum monochloride anion	alcl-
233	AlCl⁺	aluminum monochloride cation	alcl+
234	AlI	Aluminum monoiodide	ali
235	CF^-	carbon monofluoride anion	cf-
236	CF⁺	carbon monofluoride cation	cf+
237	CCl	carbon monochloride	ccl
238	CCl^-	carbon monochloride anion	ccl-
239	CCl⁺	carbon monochloride cation	ccl+
240	SiCl^-	silicon monochloride anion	sicl-
241	SiCl⁺	silicon monochloride cation	sicl+
242	NF	nitrogen fluoride	nf
243	NF^-	nitrogen monofluorine anion	nf-
244	NF⁺	nitrogen monofluoirde cation	nf+
245	PF	phosphorus monofluoride	pf
246	PF^-	phosphorus monofluoride anion	pf-
247	PF⁺	phosphorus monofluoride cation	pf+
248	PCl	phosphorus chloride	pcl
249	PCl^-	phosphorus monochloride anion	pcl-
250	PCl⁺	phosphorus monochloride cation	pcl+
251	SbF	Antimony monofluoride	sbf
252	SbCl	Antimony monochloride	sbcl
253	FO^-	flourine oxide anion	fo-
254	FO⁺	fluorine monoxide cation	fo+
255	ClO^-	chlorine monoxide anion	clo-
256	SF^-	sulfur monofluoride anion	sf-
257	SCl^-	sulfur monochloride anion	scl-
258	IO	Iodine monoxide	io
259	ClF^-	clorine monofluoride anion	clf-
260	BrF^-	bromine fluoride anion	brf-
261	BrF⁺	bromine fluoride cation	brf+
262	BrCl^-	bromine chloride anion	brcl-
263	BrCl⁺	bromine chloride cation	brcl+
264	IF	Iodine monofluoride	if
265	ICl	Iodine monochloride	icl
266	IBr	Iodine monobromide	ibr
267	I₂	Iodine diatomic	i2
268	I₂⁺	Iodine diatomic cation	i2+
269	DOCl	Hypochlorous acid-d	docl
270	HOI	Hypoiodous acid	hoi
271	FHF	Hydrogen difluoride	fhf
272	H₂F₂	Hydrogen fluoride dimer	h2f2
273	CH₃I	methyl iodide	ch3i
274	SiH₃I	Silyl Iodide	sih3i
275	C₃H₃	Propargyl radical	propargyl
276	Zn(CH₃)₂	dimethyl zinc	dmz
277	KCN	Potassium cyanide	kcn
278	CuCN	Copper cyanide	cucn
279	HCNN	diazomethyl radical	hcnn
280	CH₂NN	diazomethane	ch2nn
281	NHCHNH₂	aminomethanimine	cn2h4
282	C₂H₅N	Aziridine	c2h5n
283	CH₂CHNH₂	aminoethene	aminoethene
284	CH₂NCH₃	N-methylmethanimine	nmm
285	NH₂BHNH₂	diaminoborane	nh2bhnh2
286	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
287	CNO^-	fulminate	cno-
288	NCO^-	cyanate	nco-
289	SCN	thiocyanato radical	scn
290	SCN^-	thiocyanide anion	scn-
291	BO₂	Boron dioxide	bo2
292	SiO₂	silicon dioxide	sio2
293	SCTe	Carbon sulfide Telluride	scte
294	PO₂	Phosphorus dioxide	po2
295	PO₂^-	Phosphorus dioxide anion	po2-
296	O₃^-	Ozone anion	o3-
297	O₃⁺	Ozone cation	o3+
298	TeO₂	Tellurium Dioxide	teo2
299	CS₂H⁺	Carbon disulfide, protonated	cs2h+
300	HNCO	Isocyanic acid	hnco
301	HOCN	cyanic acid	hocn
302	HCO₂^-	formate anion	hco2-
303	HNNO	nitrosoazane	hnno
304	HNO₂	Nitrous acid	hno2
305	HCCOH	ethynol	hccoh
306	CH₂CHO	Vinyloxy radical	ch2cho
307	CH₃CO	Acetyl radical	ch3co
308	CH₃OO	methylperoxy radical	ch3oo
309	CH₂CHOH	ethenol	ch2choh
310	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
311	CH₃OOH	Methyl peroxide	ch3ooh
312	H₂OH₂CO	water formaldehyde dimer	h2oh2co
313	CH₃OHH₂O	methanol water dimer	ch3ohh2o
314	H₂OCH₃OH	water methanol dimer	h2och3oh
315	ZnF₂	Zinc difluoride	znf2
316	ICN	Cyanogen iodide	icn
317	MgCl₂	Magnesium dichloride	mgcl2
318	CaCl₂	Calcium Chloride	cacl2
319	ZnCl₂	Zinc dichloride	zncl2
320	CaBr₂	Calcium dibromide	cabr2
321	CaF₂	Calcium difluoride	caf2
322	INO	Nitrosyl iodide	ino
323	CF₂^-	Difluoromethylene anion	cf2-
324	CCl₂	dichloromethylene	ccl2
325	CCl₂⁺	dichloromethylene cation	ccl2+
326	SiCl₂	Dichlorosilylene	sicl2
327	FOO	Dioxygen monofluoride radical	foo
328	ClOO	chloroperoxy radical	cloo
329	ClOO⁺	chloroperoxy cation	cloo+
330	ClS₂	Sulfur chloride	cls2
331	NF₂	Difluoroamino radical	nf2
332	Cl₂O	Dichlorine monoxide	cl2o
333	BrOBr	Bromine oxide	brobr
334	I₃^-	triiodide	i3-
335	HCCF⁺	fluoroacetylene cation	hccf+
336	BHF₂	Difluoroborane	bhf2
337	BHCl₂	Borane, dichloro-	bhcl2
338	CH₂FI	fluoroiodomethane	ch2fi
339	CH₂ClI	chloroiodomethane	ch2cli
340	CH₂BrI	bromoiodomethane	ch2bri
341	CH₂I₂	Diiodomethane	ch2i2
342	CH₂CHF⁺	fluoroethene cation	ch2chf+
343	C₂H₃I	Vinyl iodide	c2h3i
344	CH₃OCl	methyl hypochlorite	ch3ocl
345	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
346	C₂H₅I	Ethyl iodide	c2h5i
347	XeF₂	Xenon difluoride	xef2
348	H₂CCCCH₂	Butatriene	h2cccch2
349	CH₃CCCH₃	2-Butyne	c503173
350	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
351	B(CH₃)₃	trimethylborane	bme3
352	Al(CH₃)₃	trimethyl aluminum	tma
353	C(CH₃)₃	Tert-butyl radical	tbutyl
354	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
355	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
356	SiH(CH₃)₃	trimethylsilane	trimsi
357	C₂N₂⁺	Cyanogen cation	c2n2+
358	P₄	Phosphorus tetramer	p4
359	C₃H₇N	Azetidine	azet
360	C₂H₈N₂	Ethylenediamine	ethdiam
361	CH₃NHNHCH₃	dimethyl hydrazine	dmh
362	As(CH₃)₃	trimethyl arsine	tmas
363	Li₂O₂	dilithium dioxide	li2o2
364	K₂O₂	dipotassium dioxide	k2o2
365	B₂O₂	Diboron dioxide	b2o2
366	CO₃^--	carbonate	co3--
367	NO₃	Nitrogen trioxide	no3
368	TeO₃	Tellurium trioxide	teo3
369	HSO₃	Hydroxysulfonyl radical	hso3
370	C₂H₂CO	cyclopropenone	c2h2co
371	HCCCHO	2-propynal	hcccho
372	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
373	H₂CS₃	thiocarbonic acid	h2cs3
374	C₂H₃NO	Nitrosoethylene	c2h3no
375	CH₃COO^-	acetate anion	ch3coo-
376	H₃BO₃	Boric acid	h3bo3
377	C₃H₄O	2-Propyn-1-ol	c107197
378	C₃H₄O	allenol	c9000071
379	C₃H₄O	Methylketene	c6004440
380	NH₂CONH₂⁺	Urea cation	urea+
381	NH₂CSNH₂	Thiourea	thiourea
382	C₂H₄O₂	1,3-dioxetane	c2h4o2
383	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
384	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
385	HCOOHH₂O	Formic acid water dimer	hcoohh2o
386	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
387	C₂H₅OO	ethylperoxy radical	c2h5oo
388	C₂H₆O₂	1,2-Ethanediol	ethdiol
389	CH₃OOCH₃	dimethylperoxide	dmp
390	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
391	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
392	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
393	CH₃OC₂H₅	Ethane, methoxy-	etome
394	C₃H₇SH	1-Propanethiol	prsh
395	CH₃CHSHCH₃	2-Propanethiol	isoprsh
396	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
397	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
398	Na₂F₂	Sodium Fluoride Dimer	na2f2
399	Na₂Cl₂	Disodium dichloride	na2cl2
400	C₂F₂	difluoroacetylene	c2f2
401	C₂Cl₂	dichloroacetylene	c2cl2
402	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
403	AlF₂Cl	Aluminum chloride difluoride	alclf2
404	AlFCl₂	Aluminum dichloride fluoride	alcl2f
405	AlCl₃	Aluminum trichloride	alcl3
406	AlBr₃	Aluminum Bromide	albr3
407	ClO₃	Chlorine trioxide	clo3
408	ClO₃^-	chlorate anion	clo3-
409	BrO₃^-	Bromate anion	bro3-
410	CF₃	Trifluoromethyl radical	cf3
411	CCl₃	Trichloromethyl radical	ccl3
412	SiCl₃	trichlorosilyl radical	sicl3
413	FSSF	Difluorodisulfane	fssf
414	S₂F₂	Thio-thionyl fluoride	s2f2
415	SeOCl₂	selenium oxychloride	seocl2
416	SbF₃	Antimony Trifluoride	sbf3
417	SbCl₃	Antimony Trichloride	sbcl3
418	AsBr₃	Arsenic tribromide	asbr3
419	NI₃	Nitrogen triiodide	ni3
420	PI₃	Phosphorus triiodide	pi3
421	ClSSCl	Disulfur dichloride	s2cl2
422	BrF₃	Bromine trifluoride	brf3
423	IF₃	iodone trifluoride	if3
424	CHF₂Cl	difluorochloromethane	chf2cl
425	CHF₂I	difluoroiodomethane	chf2i
426	CHFClI	fluorochloroiodomethane	chfcli
427	CHCl₂I	dichloroiodomethane	chcl2i
428	CHI₃	Iodoform	chi3
429	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
430	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
431	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
432	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
433	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
434	CH₂ClCHO	chloroacetaldehyde	ch2clcho
435	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
436	CH₂CFCH₃	2-fluoropropene	2fpro
437	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
438	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
439	CH₃CH₂CH₂Br	n-propyl bromide	prbr
440	CH₃CHBrCH₃	i-propyl bromide	iprbr
441	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
442	C₅H₅	cyclopentadienyl radical	c5h5
443	C₅H₆	1,3-Cyclopentadiene	c542927
444	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
445	C₅H₆	3-Penten-1-yne, (E)-	c2004695
446	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
447	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
448	C₅H₆	Cyclopropylacetylene	c6746947
449	C₅H₇	1,3-pentadienyl radical	pdyl
450	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
451	C₅H₈	1,2-Pentadiene	c591957
452	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
453	C₅H₈	1,3-Pentadiene, (E)-	c2004708
454	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
455	C₅H₈	1,4-Pentadiene	c591935
456	C₅H₈	1-pentyne	a1pentyne
457	C₅H₈	2,3-Pentadiene	c591968
458	C₅H₈	Cyclobutane, methylene-	c1120565
459	C₅H₈	Cyclopentene	c142290
460	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
461	C₅H₁₀	1-Butene, 2-methyl-	c563462
462	C₅H₁₀	2-Butene, 2-methyl-	c513359
463	C₅H₁₀	2-Pentene, (E)-	c646048
464	C₅H₁₀	2-Pentene, (Z)-	c627203
465	C₅H₁₀	Cyclopentane	c287923
466	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
467	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
468	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
469	C₅H₁₂	Butane, 2-methyl-	buta2
470	C₅H₁₂	Pentane	pentane
471	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
472	Si(CH₃)₄	tetramethylsilane	tms
473	N₂O₃	Dinitrogen trioxide	n2o3
474	C₃H₂N₂	Malononitrile	c3h2n2
475	C₂H₃N₃	1H-1,2,4-Triazole	c288880
476	C₃H₄N₂	1H-Pyrazole	1hpyraz
477	C₄H₅N	(E)-2-Butenenitrile	c627269
478	C₄H₅N	(Z)-2-Butenenitrile	c1190767
479	C₄H₅N	2H-pyrrole	pyrrole2
480	C₄H₅N	3H-pyrrole	pyrrole3
481	C₄H₅N	Cyclopropanecarbonitrile	c5500210
482	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
483	C₃H₆N₂	3-Aminopropionitrile	c151188
484	C₅H₈	Bicyclo[2.1.0]pentane	c185944
485	C₅H₈	Spiropentane	c157404
486	C₄H₉N	Cyclobutylamine	cbam
487	C₄H₉N	Pyrrolidine	pyrrolidine
488	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
489	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
490	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
491	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
492	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
493	CaCO₃	Calcium Carbonate	caco3
494	PO₄^---	phosphate	po4---
495	SO₄^--	sulfate	so4--
496	HSO₄^-	bisulfate anion	hso4-
497	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
498	CHOCOOH	oxo acetic acid	oaa
499	H₂SO₄	Sulfuric acid	h2so4
500	CH₃C(O)OO	acetyl peroxy radical	ch3coo2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

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

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+

CH₄⁺

Methane cation

ch4+

SnH₄

Stannane

snh4

Antimony atom

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

PH₂

Phosphino radical

ph2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

TeH

Telluryl radical

teh

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Be₂⁺

Beryllium diatomic cation

be2+

Mg₂^-

magnesium diatomic anion

mg2-

Mg₂⁺

magnesium diatomic cation

mg2+

Ca₂

Calcium diatomic

ca2

B₂^-

Boron diatomic anion

b2-

Al₂^-

aluminum diatomic anion

al2-

Al₂⁺

aluminum diatomic cation

al2+

CaC

Calcium monocarbide

cac

100

C₂^-

carbon diatomic anion

c2-

101

Si₂^-

silcon diatomic anion

si2-

102

Si₂⁺

silcon diatomic cation

si2+

103

ZnCH₂

Zinc methylene

znch2

104

CuCH₃

monomethyl copper

cuch3

105

ZnCH₃

Zinc monomethyl

znch3

106

CH₂SiH₂

silaethylene

ch2sih2

107

C₂H₅⁺

Ethyl cation

c2h5+

108

CH₃SiH₃

methyl silane

ch3sih3

109

BN^-

boron nitride anion

bn-

110

AlN^-

aluminum mononitride anion

aln-

111

AlN⁺

aluminum mononitride cation

aln+

112

BN⁺

boron nitride cation

bn+

113

AlN

Aluminum nitride

aln

114

CN⁺

Cyano cation

cn+

115

Carbon monophosphide

116

CP^-

carbon monophosphide anion

cp-

117

CP⁺

carbon monophosphide cation

cp+

118

SiN

Silicon nitride

sin

119

SiN^-

silicon mononitride anion

sin-

120

SiN⁺

silicon mononitride cation

sin+

121

TiN

Titanium mononitride

tin

122

PN^-

phosphorus nitride anion

pn-

123

PN⁺

phosphorus nitride cation

pn+

124

P₂^-

phosphorus diatomic anion

p2-

125

P₂⁺

phosphorus diatomic cation

p2+

126

SbN

Antimony nitride

sbn

127

HNB

hydrogen nitrogen boron

hnb

128

HCN^-

Hydrogen cyanide anion

hcn-

129

NNH

Dinitrogen monohydride

nnh

130

HPO

Hydrogen phosphorus oxide

hpo

131

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

132

P₂H₄

Diphosphine

p2h4

133

NaO^-

sodium oxide anion

nao-

134

NaO⁺

sodium oxide cation

nao+

135

Potassium monoxide

136

KO⁺

Potassium monoxide cation

ko+

137

CuO

Copper Monoxide

cuo

138

BeS

beryllium sulfide

bes

139

MgO^-

magnesium oxide anion

mgo-

140

MgO⁺

magnesium oxide cation

mgo+

141

CaO

Calcium monoxide

cao

142

MgS

magnesium sulfide

mgs

143

MgS^-

magnesium sulfide anion

mgs-

144

MgS⁺

magnesium sulfide cation

mgs+

145

CaS

Calcium sulfide

cas

146

BeS^-

Beryllium monosulfide anion

bes-

147

BeS⁺

Beryllium monosulfide cation

bes+

148

AlO

Aluminum monoxide

alo

149

AlO^-

Aluminum monoxide anion

alo-

150

AlO⁺

aluminum monoxide cation

alo+

151

boron sulfide

152

BS^-

boron monosulfide anion

bs-

153

BS⁺

boron monosulfide cation

bs+

154

AlS

Aluminum sulfide

als

155

AlS^-

aluminum monosulfide anion

als-

156

AlS⁺

aluminum monosulfide cation

als+

157

BO⁺

boron monoxide cation

bo+

158

CS^-

carbon monosulfide anion

cs-

159

CS⁺

carbon monosulfide cation

cs+

160

SiO^-

silicon monoxide anion

sio-

161

SiO⁺

silicon monoxide cation

sio+

162

SiS^-

silicon monosulfide anion

sis-

163

SiS⁺

silicon monosulfide cation

sis+

164

CSe^-

Carbon monoselenide anion

cse-

165

CSe⁺

Carbon monoselenide cation

cse+

166

NS⁺

nitrogen sulfide cation

ns+

167

PO^-

phosphorus monoxide anion

po-

168

PO⁺

phosphorus monoxide cation

po+

169

PS^-

phosphorus monosulfide anion

ps-

170

PS⁺

phosphorus monosulfide cation

ps+

171

SO^-

sulfur monoxide anion

so-

172

S₂^-

sulfur diatomic anion

s2-

173

S₂⁺

sulfur diatomic cation

s2+

174

SeO^-

selenium monoxide anion

seo-

175

SeO⁺

selenium monoxide cation

seo+

176

SeS

Selenium monosulfide

ses

177

SeS^-

selenium monosulfide anion

ses-

178

SeS⁺

selenium monosulfide cation

ses+

179

TeO

Tellurium monoxide

teo

180

Se₂^-

selenium diatomic anion

se2-

181

Se₂⁺

selenium diatomic cation

se2+

182

Te₂

Tellurium diatomic

te2

183

NaOH

sodium hydroxide

naoh

184

KOH

Potassium hydroxide

koh

185

MgOH

magnesium hydroxide

mgoh

186

CaOH

Calcium monohydroxide

caoh

187

HCS

Thioformyl radical

hcs

188

HNO^-

Nitrosyl hydride anion

hno-

189

CH₃O

Methoxy radical

ch3o

190

CH₃S

thiomethoxy

ch3s

191

H₂ONH₃

Water Ammonia Dimer

h2onh3

192

LiCl^-

lithium chloride anion

licl-

193

LiCl⁺

lithium chloride cation

licl+

194

NaF^-

sodium fluoride anion

naf-

195

Potassium Fluoride

196

NaCl^-

sodium chloride anion

nacl-

197

NaCl⁺

sodium chloride cation

nacl+

198

KCl

Potassium Chloride

kcl

199

CuF

Copper monofluoride

cuf

200

LiBr^-

lithium bromide anion

libr-

201

LiBr⁺

lithium bromide cation

libr+

202

CuCl

Copper monochloride

cucl

203

NaBr

Sodium Bromide

nabr

204

NaBr^-

sodium bromide anion

nabr-

205

NaBr⁺

sodium bromide cation

nabr+

206

KBr

Potassium Bromide

kbr

207

LiI

Lithium Iodide

lii

208

NaI

Sodium Iodide

nai

209

Potassium Iodide

210

BeF

Beryllium monofluoride

bef

211

BeCl

beryllium monochloride

becl

212

MgF

Magnesium monofluoride

mgf

213

MgF^-

magnesium fluoride anion

mgf-

214

CaF

Calcium monofluoride

caf

215

MgCl

magnesium monochloride

mgcl

216

MgCl^-

magnesium monochloride anion

mgcl-

217

MgCl⁺

magnesium monochloride cation

mgcl+

218

CaCl

calcium monochloride

cacl

219

ZnF^-

Zinc monofluoride anion

znf-

220

ZnF⁺

Zinc monofluoride cation

znf+

221

ZnCl

Zinc monochloride

zncl

222

CaBr

Calcium monobromide

cabr

223

BeCl^-

beryllium monochloride anion

becl-

224

BeCl⁺

beryllium monochloride cation

becl+

225

BF^-

Boron monofluoride anion

bf-

226

BF⁺

Boron monofluoride cation

bf+

227

AlF^-

Aluminum monofluoride anion

alf-

228

AlF⁺

Aluminum monofluoride cation

alf+

229

BCl

boron monochloride

bcl

230

BCl^-

boron monochloride anion

bcl-

231

BCl⁺

boron monochloride cation

bcl+

232

AlCl^-

aluminum monochloride anion

alcl-

233

AlCl⁺

aluminum monochloride cation

alcl+

234

AlI

Aluminum monoiodide

ali

235

CF^-

carbon monofluoride anion

cf-

236

CF⁺

carbon monofluoride cation

cf+

237

CCl

carbon monochloride

ccl

238

CCl^-

carbon monochloride anion

ccl-

239

CCl⁺

carbon monochloride cation

ccl+

240

SiCl^-

silicon monochloride anion

sicl-

241

SiCl⁺

silicon monochloride cation

sicl+

242

nitrogen fluoride

243

NF^-

nitrogen monofluorine anion

nf-

244

NF⁺

nitrogen monofluoirde cation

nf+

245

phosphorus monofluoride

246

PF^-

phosphorus monofluoride anion

pf-

247

PF⁺

phosphorus monofluoride cation

pf+

248

PCl

phosphorus chloride

pcl

249

PCl^-

phosphorus monochloride anion

pcl-

250

PCl⁺

phosphorus monochloride cation

pcl+

251

SbF

Antimony monofluoride

sbf

252

SbCl

Antimony monochloride

sbcl

253

FO^-

flourine oxide anion

fo-

254

FO⁺

fluorine monoxide cation

fo+

255

ClO^-

chlorine monoxide anion

clo-

256

SF^-

sulfur monofluoride anion

sf-

257

SCl^-

sulfur monochloride anion

scl-

258

Iodine monoxide

259

ClF^-

clorine monofluoride anion

clf-

260

BrF^-

bromine fluoride anion

brf-

261

BrF⁺

bromine fluoride cation

brf+

262

BrCl^-

bromine chloride anion

brcl-

263

BrCl⁺

bromine chloride cation

brcl+

264

Iodine monofluoride

265

ICl

Iodine monochloride

icl

266

IBr

Iodine monobromide

ibr

267

I₂

Iodine diatomic

268

I₂⁺

Iodine diatomic cation

i2+

269

DOCl

Hypochlorous acid-d

docl

270

HOI

Hypoiodous acid

hoi

271

FHF

Hydrogen difluoride

fhf

272

H₂F₂

Hydrogen fluoride dimer

h2f2

273

CH₃I

methyl iodide

ch3i

274

SiH₃I

Silyl Iodide

sih3i

275

C₃H₃

Propargyl radical

propargyl

276

Zn(CH₃)₂

dimethyl zinc

dmz

277

KCN

Potassium cyanide

kcn

278

CuCN

Copper cyanide

cucn

279

HCNN

diazomethyl radical

hcnn

280

CH₂NN

diazomethane

ch2nn

281

NHCHNH₂

aminomethanimine

cn2h4

282

C₂H₅N

Aziridine

c2h5n

283

CH₂CHNH₂

aminoethene

284

CH₂NCH₃

N-methylmethanimine

nmm

285

NH₂BHNH₂

diaminoborane

nh2bhnh2

286

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

287

CNO^-

fulminate

cno-

288

NCO^-

cyanate

nco-

289

SCN

thiocyanato radical

scn

290

SCN^-

thiocyanide anion

scn-

291

BO₂

Boron dioxide

bo2

292

SiO₂

silicon dioxide

sio2

293

SCTe

Carbon sulfide Telluride

scte

294

PO₂

Phosphorus dioxide

po2

295

PO₂^-

Phosphorus dioxide anion

po2-

296

O₃^-

Ozone anion

o3-

297

O₃⁺

Ozone cation

o3+

298

TeO₂

Tellurium Dioxide

teo2

299

CS₂H⁺

Carbon disulfide, protonated

cs2h+

300

HNCO

Isocyanic acid

hnco

301

HOCN

cyanic acid

hocn

302

HCO₂^-

formate anion

hco2-

303

HNNO

nitrosoazane

hnno

304

HNO₂

Nitrous acid

hno2

305

HCCOH

ethynol

hccoh

306

CH₂CHO

Vinyloxy radical

ch2cho

307

CH₃CO

Acetyl radical

ch3co

308

CH₃OO

methylperoxy radical

ch3oo

309

CH₂CHOH

ethenol

ch2choh

310

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

311

CH₃OOH

Methyl peroxide

ch3ooh

312

H₂OH₂CO

water formaldehyde dimer

h2oh2co

313

CH₃OHH₂O

methanol water dimer

ch3ohh2o

314

H₂OCH₃OH

water methanol dimer

h2och3oh

315

ZnF₂

Zinc difluoride

znf2

316

ICN

Cyanogen iodide

icn

317

MgCl₂

Magnesium dichloride

mgcl2

318

CaCl₂

Calcium Chloride

cacl2

319

ZnCl₂

Zinc dichloride

zncl2

320

CaBr₂

Calcium dibromide

cabr2

321

CaF₂

Calcium difluoride

caf2

322

INO

Nitrosyl iodide

ino

323

CF₂^-

Difluoromethylene anion

cf2-

324

CCl₂

dichloromethylene

ccl2

325

CCl₂⁺

dichloromethylene cation

ccl2+

326

SiCl₂

Dichlorosilylene

sicl2

327

FOO

Dioxygen monofluoride radical

foo

328

ClOO

chloroperoxy radical

cloo

329

ClOO⁺

chloroperoxy cation

cloo+

330

ClS₂

Sulfur chloride

cls2

331

NF₂

Difluoroamino radical

nf2

332

Cl₂O

Dichlorine monoxide

cl2o

333

BrOBr

Bromine oxide

brobr

334

I₃^-

triiodide

i3-

335

HCCF⁺

fluoroacetylene cation

hccf+

336

BHF₂

Difluoroborane

bhf2

337

BHCl₂

Borane, dichloro-

bhcl2

338

CH₂FI

fluoroiodomethane

ch2fi

339

CH₂ClI

chloroiodomethane

ch2cli

340

CH₂BrI

bromoiodomethane

ch2bri

341

CH₂I₂

Diiodomethane

ch2i2

342

CH₂CHF⁺

fluoroethene cation

ch2chf+

343

C₂H₃I

Vinyl iodide

c2h3i

344

CH₃OCl

methyl hypochlorite

ch3ocl

345

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

346

C₂H₅I

Ethyl iodide

c2h5i

347

XeF₂

Xenon difluoride

xef2

348

H₂CCCCH₂

Butatriene

h2cccch2

349

CH₃CCCH₃

2-Butyne

c503173

350

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

351

B(CH₃)₃

trimethylborane

bme3

352

Al(CH₃)₃

trimethyl aluminum

tma

353

C(CH₃)₃

Tert-butyl radical

tbutyl

354

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

355

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

356

SiH(CH₃)₃

trimethylsilane

trimsi

357

C₂N₂⁺

Cyanogen cation

c2n2+

358

P₄

Phosphorus tetramer

359

C₃H₇N

Azetidine

azet

360

C₂H₈N₂

Ethylenediamine

ethdiam

361

CH₃NHNHCH₃

dimethyl hydrazine

dmh

362

As(CH₃)₃

trimethyl arsine

tmas

363

Li₂O₂

dilithium dioxide

li2o2

364

K₂O₂

dipotassium dioxide

k2o2

365

B₂O₂

Diboron dioxide

b2o2

366

CO₃^--

carbonate

co3--

367

NO₃

Nitrogen trioxide

no3

368

TeO₃

Tellurium trioxide

teo3

369

HSO₃

Hydroxysulfonyl radical

hso3

370

C₂H₂CO

cyclopropenone

c2h2co

371

HCCCHO

2-propynal

hcccho

372

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

373

H₂CS₃

thiocarbonic acid

h2cs3

374

C₂H₃NO

Nitrosoethylene

c2h3no

375

CH₃COO^-

acetate anion

ch3coo-

376

H₃BO₃

Boric acid

h3bo3

377

C₃H₄O

2-Propyn-1-ol

c107197

378

C₃H₄O

allenol

c9000071

379

C₃H₄O

Methylketene

c6004440

380

NH₂CONH₂⁺

Urea cation

urea+

381

NH₂CSNH₂

Thiourea

thiourea

382

C₂H₄O₂

1,3-dioxetane

c2h4o2

383

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

384

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

385

HCOOHH₂O

Formic acid water dimer

hcoohh2o

386

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

387

C₂H₅OO

ethylperoxy radical

c2h5oo

388

C₂H₆O₂

1,2-Ethanediol

ethdiol

389

CH₃OOCH₃

dimethylperoxide

dmp

390

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

391

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

392

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

393

CH₃OC₂H₅

Ethane, methoxy-

etome

394

C₃H₇SH

1-Propanethiol

prsh

395

CH₃CHSHCH₃

2-Propanethiol

isoprsh

396

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

397

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

398

Na₂F₂

Sodium Fluoride Dimer

na2f2

399

Na₂Cl₂

Disodium dichloride

na2cl2

400

C₂F₂

difluoroacetylene

c2f2

401

C₂Cl₂

dichloroacetylene

c2cl2

402

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

403

AlF₂Cl

Aluminum chloride difluoride

alclf2

404

AlFCl₂

Aluminum dichloride fluoride

alcl2f

405

AlCl₃

Aluminum trichloride

alcl3

406

AlBr₃

Aluminum Bromide

albr3

407

ClO₃

Chlorine trioxide

clo3

408

ClO₃^-

chlorate anion

clo3-

409

BrO₃^-

Bromate anion

bro3-

410

CF₃

Trifluoromethyl radical

cf3

411

CCl₃

Trichloromethyl radical

ccl3

412

SiCl₃

trichlorosilyl radical

sicl3

413

FSSF

Difluorodisulfane

fssf

414

S₂F₂

Thio-thionyl fluoride

s2f2

415

SeOCl₂

selenium oxychloride

seocl2

416

SbF₃

Antimony Trifluoride

sbf3

417

SbCl₃

Antimony Trichloride

sbcl3

418

AsBr₃

Arsenic tribromide

asbr3

419

NI₃

Nitrogen triiodide

ni3

420

PI₃

Phosphorus triiodide

pi3

421

ClSSCl

Disulfur dichloride

s2cl2

422

BrF₃

Bromine trifluoride

brf3

423

IF₃

iodone trifluoride

if3

424

CHF₂Cl

difluorochloromethane

chf2cl

425

CHF₂I

difluoroiodomethane

chf2i

426

CHFClI

fluorochloroiodomethane

chfcli

427

CHCl₂I

dichloroiodomethane

chcl2i

428

CHI₃

Iodoform

chi3

429

C₂H₂F₂

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

c2h2f2e

430

C₂H₂F₂

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

c2h2f2z

431

CHClCHCl

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

chclchcle

432

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

433

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

434

CH₂ClCHO

chloroacetaldehyde

ch2clcho

435

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

436

CH₂CFCH₃

2-fluoropropene

2fpro

437

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

438

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

439

CH₃CH₂CH₂Br

n-propyl bromide

prbr

440

CH₃CHBrCH₃

i-propyl bromide

iprbr

441

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

442

C₅H₅

cyclopentadienyl radical

c5h5

443

C₅H₆

1,3-Cyclopentadiene

c542927

444

C₅H₆

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

c78808

445

C₅H₆

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

c2004695

446

C₅H₆

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

c1574409

447

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

448

C₅H₆

Cyclopropylacetylene

c6746947

449

C₅H₇

1,3-pentadienyl radical

pdyl

450

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

451

C₅H₈

1,2-Pentadiene

c591957

452

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

453

C₅H₈

1,3-Pentadiene, (E)-

c2004708

454

C₅H₈

1,3-Pentadiene, (Z)-

c1574410

455

C₅H₈

1,4-Pentadiene

c591935

456

C₅H₈

1-pentyne

a1pentyne

457

C₅H₈

2,3-Pentadiene

c591968

458

C₅H₈

Cyclobutane, methylene-

c1120565

459

C₅H₈

Cyclopentene

c142290

460

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

461

C₅H₁₀

1-Butene, 2-methyl-

c563462

462

C₅H₁₀

2-Butene, 2-methyl-

c513359

463

C₅H₁₀

2-Pentene, (E)-

c646048

464

C₅H₁₀

2-Pentene, (Z)-

c627203

465

C₅H₁₀

Cyclopentane

c287923

466

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

467

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

468

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

469

C₅H₁₂

Butane, 2-methyl-

buta2

470

C₅H₁₂

Pentane

pentane

471

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

472

Si(CH₃)₄

tetramethylsilane

tms

473

N₂O₃

Dinitrogen trioxide

n2o3

474

C₃H₂N₂

Malononitrile

c3h2n2

475

C₂H₃N₃

1H-1,2,4-Triazole

c288880

476

C₃H₄N₂

1H-Pyrazole

1hpyraz

477

C₄H₅N

(E)-2-Butenenitrile

c627269

478

C₄H₅N

(Z)-2-Butenenitrile

c1190767

479

C₄H₅N

2H-pyrrole

pyrrole2

480

C₄H₅N

3H-pyrrole

pyrrole3

481

C₄H₅N

Cyclopropanecarbonitrile

c5500210

482

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

483

C₃H₆N₂

3-Aminopropionitrile

c151188

484

C₅H₈

Bicyclo[2.1.0]pentane

c185944

485

C₅H₈

Spiropentane

c157404

486

C₄H₉N

Cyclobutylamine

cbam

487

C₄H₉N

Pyrrolidine

pyrrolidine

488

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

489

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

490

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

491

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

492

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

493

CaCO₃

Calcium Carbonate

caco3

494

PO₄^---

phosphate

po4---

495

SO₄^--

sulfate

so4--

496

HSO₄^-

bisulfate anion

hso4-

497

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

498

CHOCOOH

oxo acetic acid

oaa

499

H₂SO₄

Sulfuric acid

h2so4

500

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

501

CH₃NO₃

Methyl nitrate

ch3no3

502

H₃PO₄

Phosphoric Acid

h3po4

503

C₄H₄O⁺

Furan cation

furan+

504

C₄H₄S

Thiophene

furans

505

C₃H₄O₂

β–Propiolactone

beta

506

C₃H₄O₂

2-Propenoic acid

propenoic2

507

C₃H₄O₂

propanedial

508

C₃H₄O₂

propenalol

509

C₂H₄O₃

trioxolane124

triox

510

CH₂CHCONH₂

Acrylamide

c79061

511

CH₅N₃S

Hydrazinecarbothioamide

c79196

512

H₂NCH₂COOH

Glycine

glycine

513

C₄H₆O

cis-2-butenal

butenal2c

514

C₄H₆O

Cyclobutanone

cbutone

515

C₄H₆O

Furan, 2,3-dihydro-

furan23h

516

C₄H₆O

Furan, 2,5-dihydro-

furan25h

517

CH₂CHOCHCH₂

Vinyl ether

vinylether

518

CHOCHCHCH₃

2-Butenal

butenal2

519

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

520

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

521

C₂H₆N₂O

Urea, methyl-

c598505

522

C₃H₆O₂

1,3-Dioxolane

dioxolane

523

CH₃COOCH₃

methyl acetate

aame

524

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

525

C₃H₇NO

dimethylformamide

dmf

526

C₃H₇NO

Propanamide

propanam

527

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

528

C₄H₈O

Cyclobutanol

c2919235

529

C₄H₈O

Furan, tetrahydro-

thf

530

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

531

CH₃COCH₂CH₃

2-Butanone

buta2one

532

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

533

CHOCH₂CH₂CH₃

Butanal

butanal

534

C₃H₈O₂

1,3-Propanediol

c504632

535

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

536

C₃H₈O₂

Methane, dimethoxy-

c109875

537

C₃H₈O₂

Propylene glycol

c57556

538

C₃H₈S₂

1,3-Propanedithiol

c109808

539

C₄H₁₀O

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

butanol2

540

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

541

C₄H₁₀O

Propane, 2-methoxy-

c598538

542

C₄H₁₀O⁺

1-Butanol cation

butanol1+

543

C₂H₅SC₂H₅

Diethyl sulfide

etset

544

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

545

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

546

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

547

FNO₃

Fluorine nitrate

fno3

548

ClONO₂

Chlorine nitrate

clono2

549

TiCl₄

Titanium tetrachloride

ticl4

550

ClO₄^-

perchlorate anion

clo4-

551

BF₄^-

tetrafluoroboron anion

bf4-

552

ClFO₃

Perchloryl fluoride

clfo3

553

SO₂Cl₂

Sulfuryl chloride

so2cl2

554

F₃NO

Nitrogen trifluoride oxide

f3no

555

F₃PO

Phosphoryl fluoride

pf3o

556

Cl₃PO

Phosphoryl chloride

pcl3o

557

CF₄

Carbon tetrafluoride

cf4

558

SiF₄

Silicon tetrafluoride

sif4

559

CFCl₃

Trichloromonofluoromethane

cfcl3

560

CCl₄⁺

Carbon tetrachloride cation

ccl4+

561

SiCl₄

Silane, tetrachloro-

sicl4

562

CF₃I

trifluoroiodomethane

cf3i

563

CBrCl₃

Methane, bromotrichloro-

cbrcl3

564

CCl₃I

trichloroiodomethane

ccl3i

565

CFClBrI

fluorochlorobromoiodomethane

cfclbri

566

CF₂I₂

difluorodiiodomethane

cf2i2

567

CBr₄

Carbon tetrabromide

cbr4

568

CCl₂I₂

dichlorodiiodomethane

ccl2i2

569

SiBr₄

Silicon tetrabromide

sibr4

570

CBr₃I

tribromoiododmethane

cbr3i

571

CI₄

tetraiodomethane

ci4

572

SiI₄

silicon tetraiodide

sii4

573

C₂HF₃

Trifluoroethylene

c2hf3

574

CHClCCl₂

Trichloroethylene

chclccl2

575

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

576

HSO₃F

Fluorosulfonic acid

hso3f

577

CHClCCHCl

1,3-dichloroallene

chclcchcl

578

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

579

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

580

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

581

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

582

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

583

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

584

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

585

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

586

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

587

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

588

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

589

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

590

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

591

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

592

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

593

CH₃CClCHCH₃

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

bute2cl2e

594

CH₃CClCHCH₃

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

bute2cl2z

595

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

596

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

597

C₄H₉F

1-fluorobutane

butaf1

598

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

599

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

600

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

601

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

602

XeF₄

Xenon tetrafluoride

xef4

603

C₆H₄

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

c6h4e

604

C₆H₄

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

c6h4z

605

C₆H₄

Benzyne

benzyne

606

C₆H₅

phenyl

607

C₆H₆

2,4-Hexadiyne

hexadiyne

608

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

609

C₆H₆⁺

Benzene cation

c6h6+

610

C₆H₈

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

c821078

611

C₆H₈

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

hexatri135

612

C₆H₈

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

hetr234c

613

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

614

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

615

C₆H₈

3-Methylenecyclopentene

c930267

616

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

617

C₆H₈

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

c30830207

618

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

619

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

620

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

621

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

622

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

623

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

624

C₆H₁₀

1-Hexyne

hexyne1

625

C₆H₁₀

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

hexdi24ee

626

C₆H₁₀

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

hexdi24ez

627

C₆H₁₀

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

hexdi24zz

628

C₆H₁₀

2-Hexyne

c764352

629

C₆H₁₀

cyclohexene

630

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

631

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

632

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

633

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

634

C₆H₁₂

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

dmcb12t

635

C₆H₁₂

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

dmcb13t

636

C₆H₁₂

(E)-2-Hexene

e2hexene

637

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

638

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

639

C₆H₁₂

(Z)-hex-2-ene

z2hexene

640

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

641

C₆H₁₂

3-methylenepentane

c760214

642

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

643

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

644

C₆H₁₂

Cyclohexane

cyclohexane

645

C₆H₁₂

Cyclopentane, methyl-

c96377

646

C₆H₁₂

Ethylcyclobutane

c4806615

647

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

648

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

649

C₆H₁₄

Hexane

hexane

650

C₆H₁₄

Pentane, 2-methyl-

penta2

651

C₆H₁₄

Pentane, 3-methyl-

penta3

652

C₄N₂

2-Butynedinitrile

c4n2

653

C₂H₂N₄

sym-tetrazine

ttz

654

C₃H₃N₃

1,3,5-Triazine

triazine135

655

CH₃N₅

5-Aminotetrazole

c4418615

656

C₄H₄N₂

1,3-Diazine

diazine13

657

C₄H₄N₂

Pyrazine

pyrazine

658

C₄H₄N₂

Pyridazine

pyridazine

659

C₄H₄N₂

Succinonitrile

c110612

660

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

661

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

662

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

663

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

664

C₅H₅N

E-2,4-pentadienenitrile

bdcn

665

C₅H₅N

Pyridine

pyridine

666

B₃N₃H₆

borazine

667

C₆H₆

Fulvene

fulvene

668

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

669

C₅H₇N

(E)-2-Pentenenitrile

c26294984

670

C₅H₇N

(E)-3-Pentenenitrile

c16529661

671

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

672

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

673

C₅H₇N

Cyclobutanecarbonitrile

c4426113

674

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

675

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

676

C₅H₉N

Pentanenitrile

c110598

677

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

678

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

679

C₅H₁₁N

Cyclopentanamine

cypentam

680

C₅H₁₁N

Piperidine

piper

681

C₄H₁₂N₂

1,2-Butanediamine

c4426486

682

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

683

Li₂CO₃

Lithium Carbonate

li2co3

684

C₂O₄^--

oxalate anion

c2o4

685

N₂O₄

Dinitrogen tetroxide

n2o4

686

C₂H₃NO₃

Oxamic acid

oxamic

687

C₄H₄O₂

2(5H)-Furanone

furanone

688

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

689

C₂H₄N₂O₂

Oxalamide

oxalamide

690

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

691

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

692

C₄H₅NO

3-Methylisoxazole

isox3m

693

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

694

C₄H₅NS

4-Methylthiazole

c693958

695

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

696

C₅H₆O

2-methylfuran

furan2m

697

C₅H₆O

3-Methylfuran

furan3m

698

C₅H₆S

Thiophene, 2-methyl-

c554143

699

C₅H₆S

Thiophene, 3-methyl-

c616444

700

C₄H₆O₂

2,3-Butanedione

c431038

701

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

702

C₄H₆O₂

Crotonic Acid

crot

703

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

704

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

705

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

706

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

707

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

708

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

709

C₄H₆OS

Vinyl sulfoxide

c1115157

710

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

711

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

712

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

713

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

714

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

715

C₄H₇NO

2-Pyrrolidinone

c616455

716

C₄H₇NO

Ethoxyacetonitrile

etoaccn

717

C₄H₇NO

Methacrylamide

c79390

718

C₄H₇NO

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

c1120645

719

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

720

C₃H₇ONO

Propyl nitrite

prono

721

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

722

CH₃CH(NH₂)COOH

Alanine

alanine

723

CH₃NHCH₂COOH

Sarcosine

sarcosine

724

NH₂CH₂CH₂COOH

β–alanine

betaalanine

725

NH₂COOC₂H₅

Urethane

urethane

726

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

727

C₅H₈O

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

c1487156

728

C₅H₈O

Methyl cyclopropyl ketone

c765435

729

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

730

NH₂CONHC₂H₅

Urea, ethyl-

c625525

731

C₄H₈O₂

1,3-Dioxane

dioxan13

732

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

733

C₄H₈O₂

1,4-Dioxane

dioxan14

734

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

735

C₄H₈OS

s-Ethyl thioacetate

c625605

736

C₃H₈O₃

1,2,3-Propanetriol

glycerin

737

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

738

C₄H₉NO

Butanamide

c541355

739

C₄H₉NO

Propanamide, 2-methyl-

c563837

740

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

741

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

742

C₅H₁₀O

2-Pentanone

mpk

743

C₅H₁₀O

Cyclopentanol

c96413

744

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

745

C₅H₁₀O

Pentanal

pal

746

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

747

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

748

C₅H₁₀S

Cyclopentanethiol

c1679078

749

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

750

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

751

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

752

C₄H₁₀O₂

1,3-Butanediol

budiol13

753

C₄H₁₀O₂

1,4-Butanediol

budiol14

754

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

755

C₄H₁₀OS

Diethyl sulfoxide

c70291

756

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

757

C₄H₁₁NO

Diethylhydroxylamine

c3710847

758

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

759

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

760

C₅H₁₂O

1-Pentanol

pentanol1

761

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

762

C₅H₁₂O

2-Pentanol

peol2

763

C₅H₁₂O

3-Pentanol

pentan3ol

764

C₅H₁₂O

Butane, 1-methoxy-

meobu

765

C₅H₁₂O

Propane, 1-ethoxy-

proet

766

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

767

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

768

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

769

C₅H₁₂S

1-Pentanethiol

c110667

770

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

771

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

772

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

773

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

774

C₅H₁₂S

Ethyl propyl sulfide

c4110503

775

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

776

C₅H₁₂S

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

c6163640

777

CF₃CN

Acetonitrile, trifluoro-

cf3cn

778

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

779

B₂F₄

Diboron tetrafluoride

b2f4

780

B₂Cl₄

Diboron tetrachloride

b2cl4

781

C₂F₄

Tetrafluoroethylene

c2f4

782

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

783

C₂FCl₃

fluorotrichloroethene

c2fcl3

784

C₂Cl₄

Tetrachloroethylene

c2cl4

785

AsF₅

Arsenic pentafluoride

asf5

786

PCl₅

Phosphorus pentachloride

pcl5

787

SbCl₅

Antimony pentachloride

sbcl5

788

BrF₅

bromine pentafluoride

brf5

789

ClF₅

chlorinepentafluoride

clf5

790

IF₅

pentafluoroiodine

if5

791

CF₃CHO

trifluoroacetaldehyde

cf3cho

792

CCl₃CHO

trichloroacetaldehyde

ccl3cho

793

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

794

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

795

CF₃COOH

trifluoroacetic acid

cf3cooh

796

C₄H₃ClO

Furan, 2-chloro

fur2cl

797

C₄H₃ClO

Furan,3-chloro

fur3cl

798

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

799

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

800

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

801

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

802

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

803

C₄H₈Cl₂

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

c2211678

804

C₄H₈Cl₂

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

c4028562

805

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

806

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

807

C₆H₅CH₂

benzyl radical

benzyl

808

C₆H₅CH₃

toluene

809

C₇H₈

cycloheptatriene

cht

810

C₇H₈

Norbornadiene

norbor

811

C₇H₈

Quadricyclane

qucy

812

C₇H₁₆

2-methylhexane

2mhex

813

C₇H₁₆

3-methylhexane

hex3m

814

C₇H₁₆

heptane

815

C₆H₇N

2-Methylpyridine

816

C₆H₅NH₂

aniline

817

C₆H₁₅N

triethylamine

tea

818

N₂O₅

Dinitrogen pentoxide

n2o5

819

C₄H₂O₃

Maleic Anhydride

malan

820

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

821

C₆H₅O

phenoxy radical

phenoxy

822

C₅H₅NO

2(1H)-Pyridinone

c72762006

823

C₅H₅NO

2(3H)-Pyridinone

c9000048

824

C₅H₅NO

2(5H)-Pyridinone

c9000037

825

C₅H₅NO

2-Pyridinol

c109104

826

C₅H₅NO

3(2H)-Pyridinone

c9000004

827

C₅H₅NO

3(4H)-Pyridinone

c9000026

828

C₅H₅NO

3(6H)-Pyridinone

c9000015

829

C₅H₅NO

3-Pyridinol

c109002

830

C₅H₅NO

4(1H)-Pryidinone

c9000060

831

C₅H₅NO

4(3H)-Pryidinone

c9000059

832

C₅H₅NO

4-Pyridinol

c626642

833

C₆H₅OH

phenol

834

C₆H₆O

2,4-Cyclohexadienone

c24599573

835

C₆H₅SH

Benzenethiol

phsh

836

HO₂CCHNH₂CH₂OH

Serine

serine

837

C₄H₈O₂S

Sulfolane

sulfolane

838

CH(C₂H₃)₃

trivinyl methane

tvm

839

C₆H₁₀O

cyclohexanone

chexo

840

C₆H₁₂O

hexanal

c6h12o

841

C₃H₇OC₃H₇

di-n-propyl ether

propr

842

CF₃COF

trifluoroacetyl fluoride

cf3cof

843

CF₃COCl

trifluoroacetyl chloride

cf3cocl

844

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

845

CF₃CHCl₂

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

cf3chcl2

846

CHCl₂CClF₂

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

chcl2cclf2

847

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

848

C₆H₅F

Fluorobenzene

bzf

849

C₆H₅Cl

chlorobenzene

bzcl

850

C₆H₅Br

bromobenzene

bzbr

851

C₆H₅CCH

phenylacetylene

phac

852

C₈H₆

benzocyclobutadiene

bcbd

853

C₈H₆

Pentalene

pentalene

854

C₆H₅CHCH₂

Styrene

styrene

855

C₈H₈

cyclooctatetraene

cot

856

C₆H₅CH₂CH₃

Ethylbenzene

etbz

857

CH₃C₆H₄CH₃

meta-xylene

mxylene

858

CH₃C₆H₄CH₃

paraxylene

pxylene

859

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

860

C₈H₁₆

cyclooctane

cyclooct

861

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

862

C₈H₁₈

Octane

c8h18

863

C₆H₅CN

phenyl cyanide

phcn

864

C₄O₄^--

squarate dianion

c4o4--

865

S₈

Octasulfur

866

C₆H₄O₂

parabenzoquinone

pbq

867

C₄H₄N₂O₂

Uracil

uracil

868

C₆H₅OCH₃

Anisole

anisole

869

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

870

CF₂ClCF₂Cl

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

cf2clcf2cl

871

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

872

CF₂ClCFCl₂

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

cf2clcfcl2

873

CF₃CCl₃

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

cf3ccl3

874

C₂F₆

hexafluoroethane

c2f6

875

IF₇

Iodine heptafluoride

if7

876

C₆H₄F₂

metadifluorobenzene

mdfb

877

C₆H₄F₂

orthodifluorobenzene

odfb

878

C₉H₈

Indene

indene

879

C₉H₈

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

snt

880

C₉H₂₀

Nonane

nonane

881

C₅H₄N₄

purine

882

C₈H₇N

Indole

indole

883

C₆H₅NO₂

Nitrobenzene

c6h5no2

884

C₆H₅COOH

benzoic acid

benzo

885

CH₃COC₆H₅

acetophenone

acph

886

C₃Cl₃N₃

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

c3cl3n3

887

C₆H₃F₃

Benzene trifluoride 123

bzf3a

888

C₈H₁₈O

1-Octanol

octanol

889

C₁₀H₁₆

adamantane

890

C₆N₄

Tetracyanoethylene

tcne

891

C₆N₄^-

tetracyanoethylene anion

tcne-

892

C₄F₆

perfluorobutadiene

c4f6

893

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

894

C₃F₈

perfluoropropane

c3f8

895

Fe(CO)₅

Iron pentacarbonyl

ipc

896

Fe(C₅H₅)₂

ferrocene

fecp2

897

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

898

C₁₂H₈

Acenaphthylene

acenaph

899

C₁₂H₁₀

biphenyl

900

C₁₂H₁₀

Heptalene

heptalene

901

C₆H₁₂O₆

Inositol

inositol

902

C₆F₆

hexafluorobenzene

c6f6

903

C₁₄H₁₀

Anthracene

anth

904

C₁₄H₁₀

Phenanthrene

phenanthrene

905

C₁₂H₁₀N₂

azobenzene

906

C₁₆H₁₀

Pyrene

pyrene

907

C₁₈H₁₂

Tetracene

tetracene

908

C₂₄H₁₂

Coronene

coronene

909

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. 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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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