CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCD /3-21G*

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
9	He	Helium atom	¹S	K_h
10	He	Helium atom
11	He^-	Helium atom anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Li⁺	Lithium atom cation	¹S	K_h
18	Na	Sodium atom	²S	K_h
19	Na^-	Sodium atom anion	¹S	K_h
20	Na⁺	Sodium atom cation	¹S	K_h
21	K	Potassium atom	²S	K_h
22	K^-	Potassium atom anion	¹S	K_h
23	K⁺	Potassium atom cation	¹S	K_h
24	Cu	Copper atom	²S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH	sodium hydride	¹Σ	C_∞v
31	NaH^-	sodium hydride anion	²Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca^-	Calcium atom anion	²D	K_h
43	Ca⁺	Calcium atom cation	²S	K_h
44	Zn	Zinc atom	¹S	K_h
45	BeH	beryllium monohydride	²Σ	C_∞v
46	BeH^-	berylium monohydride anion	¹Σ	C_∞v
47	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
48	MgH	magnesium monohydride	²Σ	C_∞v
49	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
50	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
51	CaH	Calcium monohydride	²Σ	C_∞v
52	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
53	TiH	Titanium monohydride	⁴Φ	C_∞v
54	ZnH	Zinc monohydride	²Σ	C_∞v
55	ZnH⁺	Zinc, protonated
56	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
57	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
58	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
59	BeH₂⁺	Beryllium dihydride cation
60	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
61	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
62	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
63	B	Boron atom	²P	K_h
64	B	Boron atom	⁴P	K_h
65	B^-	Boron atom anion	³P	K_h
66	B⁺	Boron atom cation	¹S	K_h
67	Al	Aluminum atom	²P	K_h
68	Al^-	Aluminum atom anion	³P	K_h
69	Al⁺	Aluminum atom cation	¹S	K_h
70	Sc	Scandium atom	²D	K_h
71	Sc⁺	Scandium cation	³D	K_h
72	Ga	Gallium atom	²P
73	Ga^-	Gallium atom anion	³P	O_h
74	Ga⁺	Gallium atom cation	¹S
75	BH	Boron monohydride	¹Σ	C_∞v
76	BH	Boron monohydride	³Π	C_∞v
77	BH^-	boron monohydride anion	²Π	C_∞v
78	BH^-	boron monohydride anion	⁴Σ	C_∞v
79	BH⁺	boron monohydride cation	²Σ	C_∞v
80	AlH^-	aluminum monohydride anion	²Π	C_∞v
81	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
82	ScH	Scandium monohydride	¹Σ	C_∞v
83	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
84	GaH	Gallium monohydride	¹Σ	C_∞v
85	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
90	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
91	BH₃	boron trihydride	¹A₁^'	D_3h
92	BH₃^-	boron trihydride anion	²A₂^"	D_3h
93	BH₃⁺	boron trihydride cation	²E^'	D_3h
94	BH₃⁺	boron trihydride cation	²B₂	C_2v
95	BH₃⁺	boron trihydride cation		C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃^-	aluminum trihydride anion		C_3v
99	AlH₃⁺	aluminum trihydride cation	²E	D_3h
100	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
101	ScH₃	Scandium trihydride	¹A₁^'	D_3h
102	ScH₃	Scandium trihydride	¹A₁	C_3v
103	GaH₃	Gallium trihydride	¹A₁^'	D_3h
104	BH₄	borohydride	²B₂	C_2v
105	BH₄^-	borohydride anion	¹A₁	T_d
106	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
107	C	Carbon atom	³P₀	K_h
108	C	Carbon atom	³P₁	K_h
109	C^-	Carbon atom anion	⁴S	K_h
110	C^-	Carbon atom anion	²D	K_h
111	C⁺	Carbon atom cation	²P	K_h
112	Si	Silicon atom	³P	K_h
113	Si	Silicon atom	¹S	K_h
114	Si^-	Silicon atom anion	⁴S	K_h
115	Si⁺	Silicon atom cation	²P	K_h
116	Ti	Titanium atom	³F	K_h
117	Ge	Germanium atom	³P	K_h
118	Ge^-	Germanium anion	⁴S	K_h
119	Ge⁺	Germanium cation	²P	K_h
120	Sn	Tin atom
121	Sn⁺	Tin cation
122	CH	Methylidyne	²Π_1/2	C_∞v
123	CH	Methylidyne	⁴Σ^-	C_∞v
124	CH^-	methylidyne anion	³Σ	C_∞v
125	CH⁺	Methylidyne cation	¹Σ	C_∞v
126	SiH	Silylidyne	²Π	C_∞v
127	SiH^-	silicon monohydride anion	³Σ	C_∞v
128	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
129	GeH	germylidene	²Π	C_∞v
130	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
131	CH₂	Methylene	³B₁	C_2v
132	CH₂	Methylene	³Σ_G	D_∞h
133	CH₂	Methylene	¹A₁	C_2v
134	CH₂^-	methylene anion	²B₁	C_2v
135	CH₂⁺	methylene cation	²A₁	C_2v
136	CH₂⁺	methylene cation	²Π	D_∞h
137	SiH₂	silicon dihydride	³B₁	C_2v
138	SiH₂^-	silicon dihydride anion	²B₁	C_2v
139	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
140	GeH₂	germylene	¹A₁	C_2v
141	GeH₂^-	germylene anion	²B₁	C_2v
142	CH₃	Methyl radical	²A₁	D_3h
143	CH₃^-	methyl anion	¹A₁	C_3v
144	CH₃⁺	methyl cation	¹A₁^'	D_3h
145	SiH₃	Silyl radical	²A₁	C_3v
146	SiH₃^-	Silyl anion	¹A₁	C_3v
147	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
148	GeH₃	Germyl radical	²A₁	C_3v
149	GeH₃⁺	germyl cation	¹A₁^'	D_3h
150	CD₄	methane-d4	¹A₁	T_d
151	CH₂D₂	methane-d2	¹A₁	C_2v
152	CH₃D	methane-d	¹A₁	C_3v
153	CH₄	Methane	¹A₁	T_d
154	CH₄^-	Methane anion	²A₁	T_d
155	CH₄⁺	Methane cation	²B₁	C_2v
156	CH₄⁺	Methane cation	²T₂	T_d
157	CH₄⁺	Methane cation	²B₂	D_2d
158	CHD₃	methane-d3	¹A₁	C_3v
159	SiH₂D₂	silane-d2
160	SiH₄	Silane	¹A₁	T_d
161	GeH₄	Germane	¹A₁	T_d
162	SnH₄	Stannane
163	SiH₅⁺	Silane, protonated
164	N	Nitrogen atom	⁴S	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	Sb	Antimony atom
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH^-	phosphorus monohydride anion	²Π	C_∞v
182	PH⁺	phosphorus monohydride cation	²Π	C_∞v
183	AsH	Arsenic monohydride	³Σ	C_∞v
184	AsH	Arsenic monohydride	¹Σ	C_∞v
185	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
186	SbH	Antimony monohydride
187	NH₂	Amino radical	²B₁	C_2v
188	NH₂^-	amino anion	¹A₁	C_2v
189	NH₂⁺	Amino cation	³B₁	C_2v
190	NH₂⁺	Amino cation	¹A₁	C_2v
191	PH₂^-	Phosphino anion	¹A₁	C_2v
192	PH₂⁺	Phosphino cation	¹A₁	C_2v
193	AsH₂	Arsenic dihydride	²A₁	C_2v
194	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
195	NH₃	Ammonia	¹A₁	C_3v
196	NH₃^-	Ammonia anion	²A₁	C_3v
197	NH₃⁺	ammonia cation	²A₂^"	D_3h
198	PH₃	Phosphine	¹A₁	C_3v
199	PH₃⁺	Phosphine cation	²A₁	C_3v
200	AsH₃	Arsine	¹A₁	C_3v
201	AsH₃⁺	Arsine cation	²A₁	C_3v
202	SbH₃	Stibine
203	AsH₄⁺	Arsonium
204	NH₄	Ammonium radical
205	NH₄⁺	ammonium cation	¹A₁	T_d
206	PH₄	Phosphoranyl radical
207	PH₄⁺	phosphonium cation
208	O	Oxygen atom	³S	K_h
209	O^-	Oxygen atom anion	²P	K_h
210	O⁺	Oxygen atom cation	⁴S	K_h
211	S	Sulfur atom	³P	K_h
212	S	Sulfur atom
213	S^-	Sulfur atom anion	²P	K_h
214	S⁺	Sulfur atom cation	⁴S	K_h
215	Se	Selenium atom	³P	K_h
216	Se^-	Selenium atom anion	²P	K_h
217	Se⁺	Selenium atom cation	⁴S	K_h
218	Te	Tellurium atom
219	Te⁺	Tellurium atom cation
220	OH	Hydroxyl radical	²Π	C_∞v
221	OH^-	hydroxide anion	¹Σ	C_∞v
222	OH⁺	hydoxyl cation	³Σ	C_∞v
223	OH⁺	hydoxyl cation	¹Σ	C_∞v
224	HS	Mercapto radical	²Π	C_∞v
225	HS^-	mercapto anion	¹Σ	C_∞v
226	HS⁺	sulfur monohydride cation	³Σ	C_∞v
227	CrH	Chromium hydride	⁶Σ	C_∞v
228	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
229	HSe	Selenium monohydride	²Π	C_∞v
230	HSe^-	selenium monohydride anion	¹Σ	C_∞v
231	HSe⁺	selenium monohydride cation	³Σ	C_∞v
232	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
233	TeH	Telluryl radical
234	H₂O	Water	¹A₁	C_2v
235	H₂O^-	water anion	²A₁	C_2v
236	H₂O^-	water anion	²A^'	C_s
237	H₂O⁺	water cation	²B₁	C_2v
238	HDO	Water-d1	¹A₁	C_2v
239	H₂S	Hydrogen sulfide	¹A₁	C_2v
240	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
241	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
242	H₂Se	Hydrogen selenide	¹A₁	C_2v
243	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
244	H₂Te	Hydrogen Telluride
245	H₃O⁺	hydronium cation	¹A₁	C_3v
246	H₃S⁺	Sulfonium cation	¹A₁	C_3v
247	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
248	F	Fluorine atom	²P	K_h
249	F^-	Fluorine atom anion	¹S	K_h
250	F⁺	Fluorine atom cation	³S	K_h
251	F⁺	Fluorine atom cation	¹D	K_h
252	Cl	Chlorine atom	²P	K_h
253	Cl^-	Chlorine atom anion	¹S	K_h
254	Cl⁺	Chlorine atom cation	³P	K_h
255	Cl⁺	Chlorine atom cation	¹D	K_h
256	Br	Bromine atom	²P	K_h
257	Br^-	Bromine atom anion	¹S	K_h
258	Br⁺	Bromine atom cation	³P	K_h
259	I	Iodine atom	²P	K_h
260	DF	Hydrofluoric acid-d	¹Σ	C_∞v
261	HF	Hydrogen fluoride	¹Σ	C_∞v
262	HF^-	hydrogen fluoride anion	²Σ	C_∞v
263	HF⁺	hydrogen fluoride cation	²Π	C_∞v
264	HCl	Hydrogen chloride	¹Σ	C_∞v
265	HCl^-	hydrogen chloride anion	²Σ	C_∞v
266	HCl⁺	hydrogen chloride cation	²Π	C_∞v
267	HBr	hydrogen bromide	¹Σ	C_∞v
268	HBr^-	hydrogen bromide anion	²Σ	C_∞v
269	HBr⁺	hydrogen bromide cation	²Π	C_∞v
270	HI	Hydrogen iodide	¹Σ	C_∞v
271	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
272	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
273	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
274	Ne	Neon atom	¹S	K_h
275	Ne	Neon atom
276	Ne^-	Neon atom anion	²S	K_h
277	Ne⁺	Neon atom cation	²P	K_h
278	Ar	Argon atom	¹S	K_h
279	Ar^-	Argon atom anion	²S	K_h
280	Ar⁺	Argon atom cation	²P	K_h
281	Kr	Krypton atom	¹S	K_h
282	Kr⁺	Krypton cation	²P	K_h
283	Xe	Xenon atom	¹S	K_h
284	HeLi⁺	Helium Lithium cation
285	NeH	neon hydrogen	²Σ	C_∞v
286	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
287	ArH⁺	Argon hydride cation	¹Σ	C_∞v
288	KrH⁺	Protonated Krypton	¹Σ	C_∞v
289	XeH⁺	Xenon, protonated	¹Σ	C_∞v
290	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
291	Li₂	Lithium diatomic	¹Σ_g	D_∞v
292	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
293	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
294	NaLi	lithium sodium	¹Σ	C_∞v
295	NaLi^-	lithium sodium anion	²Σ	C_∞v
296	NaLi⁺	lithium sodium cation	²Σ	C_∞v
297	LiK	Lithium Potassium	¹Σ	C_∞v
298	Na₂	Sodium diatomic	¹Σ_g	D_∞h
299	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
300	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
301	NaK	Sodium Potassium	¹Σ	C_∞v
302	NaK⁺	Sodium Potassium diatomic cation		1
303	K₂	Potassium diatomic	¹Σ_g	D_∞h
304	LiBe	Lithium Beryllium	²Σ	C_∞v
305	LiMg	Lithium magnesium	²Σ	C_∞v
306	NaBe	Sodium Beryllium	²Σ	C_∞v
307	NaMg	Sodium Magnesium	²Σ	C_∞v
308	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
309	Be₂	Beryllium diatomic	³Π_g	D_∞h
310	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
311	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
312	BeMg	Beryllium Magnesium	¹Σ	C_∞v
313	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
314	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
315	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
316	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
317	LiB	Lithium boride	³Π	C_∞v
318	LiAl	Lithium Aluminum
319	NaAl	Sodium aluminum	¹Σ	C_∞v
320	BeB	Beryllium monoboride	²Π	C_∞v
321	B₂	Boron diatomic	³Σ_g	D_∞h
322	B₂	Boron diatomic	¹Σ_g	D_∞h
323	B₂	Boron diatomic	⁵Σ_u	D_∞h
324	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
325	B₂⁺	Boron diatomic cation	²Π	D_∞h
326	BAl	Boron Aluminum	³Σ	C_∞v
327	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
328	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
329	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
330	BGa	Boron Gallium	³Σ	C_∞v
331	AlGa	Aluminum Gallium	³Σ	C_∞v
332	AlGa	Aluminum Gallium	¹Σ	C_∞v
333	Ga₂	Gallium diatomic	³P_iu
334	HBBH	Diborane(2)	³Σ_G	D_∞h
335	LiBH₄	Lithium borohydride	¹A₁	C_3v
336	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
337	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
338	B₂H₆	Diborane	¹A_g	D_2h
339	B₂H₆⁺	Diborane cation
340	Al₂H₆	dialane	¹A_G	D_2h
341	Ga₂H₆	digallane	¹A_G	D_2h
342	LiC	Lithium Carbide	⁴Σ	C_∞v
343	BeC	Beryllium Carbide	³Σ^-	C_∞v
344	BeC	Beryllium Carbide
345	CaC	Calcium monocarbide
346	BC	boron monocarbide	⁴Σ^-	C_∞v
347	BC	boron monocarbide	²Π	C_∞v
348	BC^-	boron monocarbide anion	³Π_u	C_∞v
349	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
350	BC⁺	boron monocarbide cation	³Σ	C_∞v
351	AlC	Aluminum carbide	⁴Σ	C_∞v
352	BSi	Boron silicide	⁴Σ	C_∞v
353	BSi	Boron silicide	²Σ	C_∞v
354	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
355	C₂	Carbon diatomic	³Π_u	D_∞h
356	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
357	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
358	C₂⁺	carbon diatomic cation	²Π	D_∞h
359	SiC	silicon monocarbide	³Σ	C_∞v
360	SiC	silicon monocarbide	¹Σ	C_∞v
361	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
362	SiC⁺	silicon monocarbide cation	²Π	C_∞v
363	Si₂	Silicon diatomic	³Σ_g	D_∞h
364	Si₂	Silicon diatomic	¹Σ_g	D_∞h
365	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
366	Si₂⁺	silcon diatomic cation	²Π	D_∞h
367	GeC	Germanium monocarbide	¹Σ	C_∞v
368	GeC	Germanium monocarbide
369	SiGe	Silicon Germanium
370	Ge₂	Germanium diatomic	³Σ_g	D_∞h
371	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
372	C₂H	Ethynyl radical	²Σ	C_∞v
373	C₂H^-	Ethynyl anion	¹Σ	C_∞v
374	C₂H⁺	Ethynyl cation	³Π	C_∞v
375	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
376	ZnCH₂	Zinc methylene	³B₁	C_2v
377	ZnCH₂	Zinc methylene	¹A₁	C_2v
378	ZnCH₂	Zinc methylene	¹A^'	C_s
379	C₂H₂	Acetylene	¹Σ_g	D_∞h
380	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
381	C₂H₂⁺	acetylene cation
382	CCH₂	vinylidene	¹A₁	C_2v
383	CCH₂	vinylidene	³B₂	C_2v
384	H₂CC^-	vinylidene anion
385	HCCH^-	acetylene anion
386	HCCH^-	acetylene anion
387	Si₂H₂	disilyne
388	Si₂H₂	disilyne
389	Si₂H₂	disilyne
390	Si₂H₂	disilyne
391	CH₃Li	methyl lithium	¹A₁	C_3v
392	CuCH₃	monomethyl copper	¹A₁	C_3v
393	ZnCH₃	Zinc monomethyl	²A₁	C_3v
394	CH₂BH	methyleneborane	¹A₁	C_2v
395	C₂H₃	vinyl	²A^'	C_s
396	C₂H₃^-	vinyl anion	¹A^'	C_s
397	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
398	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
399	C₂H₄	Ethylene	¹A_g	D_2h
400	C₂H₄^-	Ethylene anion	²B_2g	D_2h
401	C₂H₄^-	Ethylene anion	²A_g	C_2h
402	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
403	C₂H₄⁺	Ethylene cation	²B₃	D₂
404	CH₃CH	methylmethylene	³A^"	C_s
405	CH₂SiH₂	silaethylene	¹A₁	C_2v
406	Si₂H₄	Disilene
407	Si₂H₄	Disilene
408	Si₂H₄	Disilene
409	CH₃BH₂	methylborane	¹A^'	C_s
410	C₂H₅	Ethyl radical	²A^'	C_s
411	C₂H₅^-	Ethyl anion	¹A^'	C_s
412	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
413	C₂H₆	Ethane	¹A_1g	D_3d
414	C₂H₆	Ethane	¹A₁^'	D_3h
415	C₂H₆⁺	ethane cation	²B_g	C_2h
416	C₂H₆⁺	ethane cation	²A_g	C_i
417	Si₂H₆	disilane	¹E_u	D_3d
418	GeH₃CH₃	methyl germane	¹A₁	C_3v
419	C₂H₇⁺	Ethane, protonated	¹A	C₂
420	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
421	LiN	Lithium Nitride	³Σ	C_∞v
422	LiN	Lithium Nitride	¹Σ	C_∞v
423	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
424	LiP	Lithium monophosphide
425	LiP	Lithium monophosphide
426	BeN	Beryllium mononitride	⁴Σ	C_∞v
427	BeN	Beryllium mononitride	²Π	C_∞v
428	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
429	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
430	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
431	MgN	Magnesium Nitride
432	MgN	Magnesium Nitride
433	BN^-	boron nitride anion	²Σ	C_∞v
434	AlN^-	aluminum mononitride anion	²Σ	C_∞v
435	AlN⁺	aluminum mononitride cation	²Π	C_∞v
436	BP	Boron monophosphide	³Π	C_∞v
437	BP	Boron monophosphide	¹Σ	C_∞v
438	AlP	Aluminum monophosphide	³Σ	C_∞v
439	AlP	Aluminum monophosphide	³Π	C_∞v
440	AlP	Aluminum monophosphide	¹Σ	C_∞v
441	GaN	Gallium mononitride	³Π	C_∞v
442	GaN	Gallium mononitride	¹Σ	C_∞v
443	GaP	Gallium monophosphide	³Σ	C_∞v
444	GaP	Gallium monophosphide	¹Σ	C_∞v
445	GaAs	Gallium arsenide	³Π
446	GaAs	Gallium arsenide	¹Σ
447	BN	boron nitride	³Π	C_∞v
448	BN	boron nitride	¹Σ	C_∞v
449	BN⁺	boron nitride cation	²Π	C_∞v
450	AlN	Aluminum nitride	³Π_i	C_∞v
451	AlN	Aluminum nitride	¹Σ	C_∞v
452	CN	Cyano radical	²Σ	C_∞v
453	CN^-	cyanide anion	¹Σ	C_∞v
454	CN⁺	Cyano cation	¹Σ	C_∞v
455	CP^-	carbon monophosphide anion	¹Σ	C_∞v
456	CP⁺	carbon monophosphide cation	³Σ	C_∞v
457	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
458	SiN^-	silicon mononitride anion	¹Σ	C_∞v
459	SiN⁺	silicon mononitride cation	³Π	C_∞v
460	SiP	Silicon monophosphide	²Π	C_∞v
461	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
462	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
463	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
464	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
465	N₂	Nitrogen diatomic
466	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
467	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
468	PN	Phosphorus mononitride	¹Σ	C_∞v
469	PN^-	phosphorus nitride anion	²Π	C_∞v
470	PN⁺	phosphorus nitride cation	²Π	C_∞v
471	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
472	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
473	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
474	AsN	Arsenic mononitride	¹Σ	C_∞v
475	AsP	Arsenic monophosphide	¹Σ	C_∞v
476	As₂	Arsenic diatomic	¹Σ_g	D_∞h
477	HNB	hydrogen nitrogen boron	²Σ	C_∞v
478	HNC	hydrogen isocyanide	¹Σ	C_∞v
479	HCN	Hydrogen cyanide	¹Σ	C_∞v
480	HCN^-	Hydrogen cyanide anion	²A^'	C_s
481	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
482	HNC⁺	hydrogen isocyanide cation
483	HCP⁺	Phosphaethyne cation
484	NNH	Dinitrogen monohydride	²A^'	C_s
485	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
486	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
487	LiNH₂	lithium amide
488	HBNH	Boranimine	¹Σ	C_∞v
489	CNH₂	Aminomethylidyne radical	²B₂	C_2v
490	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
491	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
492	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
493	HCNH	methyleneazane	²A^'	CS cis
494	HCNH	methyleneazane	²A^'	CS trans
495	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
496	H₂NN	Isodiazene
497	N₂H₂	(E)-diazene	¹A_g	C_2h
498	N₂H₂	(Z)-Diazene	¹A₁	C_2v
499	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
500	CH₂NH	Methanimine	¹A^'	C_s

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen 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

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride 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 anion

²A₂^"

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

100

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

101

ScH₃

Scandium trihydride

¹A₁^'

D_3h

102

ScH₃

Scandium trihydride

¹A₁

C_3v

103

GaH₃

Gallium trihydride

¹A₁^'

D_3h

104

BH₄

borohydride

²B₂

C_2v

105

BH₄^-

borohydride anion

¹A₁

T_d

106

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

107

Carbon atom

³P₀

K_h

108

Carbon atom

³P₁

K_h

109

C^-

Carbon atom anion

⁴S

K_h

110

C^-

Carbon atom anion

²D

K_h

111

C⁺

Carbon atom cation

²P

K_h

112

Silicon atom

³P

K_h

113

Silicon atom

¹S

K_h

114

Si^-

Silicon atom anion

⁴S

K_h

115

Si⁺

Silicon atom cation

²P

K_h

116

Titanium atom

³F

K_h

117

Germanium atom

³P

K_h

118

Ge^-

Germanium anion

⁴S

K_h

119

Ge⁺

Germanium cation

²P

K_h

120

Tin atom

121

Sn⁺

Tin cation

122

Methylidyne

²Π_1/2

C_∞v

123

Methylidyne

⁴Σ^-

C_∞v

124

CH^-

methylidyne anion

³Σ

C_∞v

125

CH⁺

Methylidyne cation

¹Σ

C_∞v

126

SiH

Silylidyne

²Π

C_∞v

127

SiH^-

silicon monohydride anion

³Σ

C_∞v

128

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

129

GeH

germylidene

²Π

C_∞v

130

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

131

CH₂

Methylene

³B₁

C_2v

132

CH₂

Methylene

³Σ_G

D_∞h

133

CH₂

Methylene

¹A₁

C_2v

134

CH₂^-

methylene anion

²B₁

C_2v

135

CH₂⁺

methylene cation

²A₁

C_2v

136

CH₂⁺

methylene cation

²Π

D_∞h

137

SiH₂

silicon dihydride

³B₁

C_2v

138

SiH₂^-

silicon dihydride anion

²B₁

C_2v

139

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

140

GeH₂

germylene

¹A₁

C_2v

141

GeH₂^-

germylene anion

²B₁

C_2v

142

CH₃

Methyl radical

²A₁

D_3h

143

CH₃^-

methyl anion

¹A₁

C_3v

144

CH₃⁺

methyl cation

¹A₁^'

D_3h

145

SiH₃

Silyl radical

²A₁

C_3v

146

SiH₃^-

Silyl anion

¹A₁

C_3v

147

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

148

GeH₃

Germyl radical

²A₁

C_3v

149

GeH₃⁺

germyl cation

¹A₁^'

D_3h

150

CD₄

methane-d4

¹A₁

T_d

151

CH₂D₂

methane-d2

¹A₁

C_2v

152

CH₃D

methane-d

¹A₁

C_3v

153

CH₄

Methane

¹A₁

T_d

154

CH₄^-

Methane anion

²A₁

T_d

155

CH₄⁺

Methane cation

²B₁

C_2v

156

CH₄⁺

Methane cation

²T₂

T_d

157

CH₄⁺

Methane cation

²B₂

D_2d

158

CHD₃

methane-d3

¹A₁

C_3v

159

SiH₂D₂

silane-d2

160

SiH₄

Silane

¹A₁

T_d

161

GeH₄

Germane

¹A₁

T_d

162

SnH₄

Stannane

163

SiH₅⁺

Silane, protonated

164

Nitrogen atom

⁴S

K_h

165

N^-

Nitrogen atom anion

³S

K_h

166

N⁺

Nitrogen atom cation

³P

K_h

167

Phosphorus atom

⁴S

K_h

168

P^-

Phosphorus atom anion

³P

K_h

169

P⁺

Phosphorus atom cation

³P

K_h

170

Vanadium atom

⁴F

K_h

171

V⁺

Vanadium atom cation

⁵D

K_h

172

Arsenic atomic

⁴S

K_h

173

As^-

Arsenic anion

³P

K_h

174

As⁺

Arsenic cation

³P

K_h

175

Antimony atom

176

Imidogen

¹Σ⁺

C_∞v

177

NH^-

Imidogen anion

²Π

C_∞v

178

NH⁺

imidogen cation

²Π

C_∞v

179

phosphorus monohydride

³Σ^-

C_∞v

180

phosphorus monohydride

¹Δ

C_∞v

181

PH^-

phosphorus monohydride anion

²Π

C_∞v

182

PH⁺

phosphorus monohydride cation

²Π

C_∞v

183

AsH

Arsenic monohydride

³Σ

C_∞v

184

AsH

Arsenic monohydride

¹Σ

C_∞v

185

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

186

SbH

Antimony monohydride

187

NH₂

Amino radical

²B₁

C_2v

188

NH₂^-

amino anion

¹A₁

C_2v

189

NH₂⁺

Amino cation

³B₁

C_2v

190

NH₂⁺

Amino cation

¹A₁

C_2v

191

PH₂^-

Phosphino anion

¹A₁

C_2v

192

PH₂⁺

Phosphino cation

¹A₁

C_2v

193

AsH₂

Arsenic dihydride

²A₁

C_2v

194

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

195

NH₃

Ammonia

¹A₁

C_3v

196

NH₃^-

Ammonia anion

²A₁

C_3v

197

NH₃⁺

ammonia cation

²A₂^"

D_3h

198

PH₃

Phosphine

¹A₁

C_3v

199

PH₃⁺

Phosphine cation

²A₁

C_3v

200

AsH₃

Arsine

¹A₁

C_3v

201

AsH₃⁺

Arsine cation

²A₁

C_3v

202

SbH₃

Stibine

203

AsH₄⁺

Arsonium

204

NH₄

Ammonium radical

205

NH₄⁺

ammonium cation

¹A₁

T_d

206

PH₄

Phosphoranyl radical

207

PH₄⁺

phosphonium cation

208

Oxygen atom

³S

K_h

209

O^-

Oxygen atom anion

²P

K_h

210

O⁺

Oxygen atom cation

⁴S

K_h

211

Sulfur atom

³P

K_h

212

Sulfur atom

213

S^-

Sulfur atom anion

²P

K_h

214

S⁺

Sulfur atom cation

⁴S

K_h

215

Selenium atom

³P

K_h

216

Se^-

Selenium atom anion

²P

K_h

217

Se⁺

Selenium atom cation

⁴S

K_h

218

Tellurium atom

219

Te⁺

Tellurium atom cation

220

Hydroxyl radical

²Π

C_∞v

221

OH^-

hydroxide anion

¹Σ

C_∞v

222

OH⁺

hydoxyl cation

³Σ

C_∞v

223

OH⁺

hydoxyl cation

¹Σ

C_∞v

224

Mercapto radical

²Π

C_∞v

225

HS^-

mercapto anion

¹Σ

C_∞v

226

HS⁺

sulfur monohydride cation

³Σ

C_∞v

227

CrH

Chromium hydride

⁶Σ

C_∞v

228

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

229

HSe

Selenium monohydride

²Π

C_∞v

230

HSe^-

selenium monohydride anion

¹Σ

C_∞v

231

HSe⁺

selenium monohydride cation

³Σ

C_∞v

232

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

233

TeH

Telluryl radical

234

H₂O

Water

¹A₁

C_2v

235

H₂O^-

water anion

²A₁

C_2v

236

H₂O^-

water anion

²A^'

C_s

237

H₂O⁺

water cation

²B₁

C_2v

238

HDO

Water-d1

¹A₁

C_2v

239

H₂S

Hydrogen sulfide

¹A₁

C_2v

240

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

241

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

242

H₂Se

Hydrogen selenide

¹A₁

C_2v

243

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

244

H₂Te

Hydrogen Telluride

245

H₃O⁺

hydronium cation

¹A₁

C_3v

246

H₃S⁺

Sulfonium cation

¹A₁

C_3v

247

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

248

Fluorine atom

²P

K_h

249

F^-

Fluorine atom anion

¹S

K_h

250

F⁺

Fluorine atom cation

³S

K_h

251

F⁺

Fluorine atom cation

¹D

K_h

252

Chlorine atom

²P

K_h

253

Cl^-

Chlorine atom anion

¹S

K_h

254

Cl⁺

Chlorine atom cation

³P

K_h

255

Cl⁺

Chlorine atom cation

¹D

K_h

256

Bromine atom

²P

K_h

257

Br^-

Bromine atom anion

¹S

K_h

258

Br⁺

Bromine atom cation

³P

K_h

259

Iodine atom

²P

K_h

260

Hydrofluoric acid-d

¹Σ

C_∞v

261

Hydrogen fluoride

¹Σ

C_∞v

262

HF^-

hydrogen fluoride anion

²Σ

C_∞v

263

HF⁺

hydrogen fluoride cation

²Π

C_∞v

264

HCl

Hydrogen chloride

¹Σ

C_∞v

265

HCl^-

hydrogen chloride anion

²Σ

C_∞v

266

HCl⁺

hydrogen chloride cation

²Π

C_∞v

267

HBr

hydrogen bromide

¹Σ

C_∞v

268

HBr^-

hydrogen bromide anion

²Σ

C_∞v

269

HBr⁺

hydrogen bromide cation

²Π

C_∞v

270

Hydrogen iodide

¹Σ

C_∞v

271

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

272

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

273

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

274

Neon atom

¹S

K_h

275

Neon atom

276

Ne^-

Neon atom anion

²S

K_h

277

Ne⁺

Neon atom cation

²P

K_h

278

Argon atom

¹S

K_h

279

Ar^-

Argon atom anion

²S

K_h

280

Ar⁺

Argon atom cation

²P

K_h

281

Krypton atom

¹S

K_h

282

Kr⁺

Krypton cation

²P

K_h

283

Xenon atom

¹S

K_h

284

HeLi⁺

Helium Lithium cation

285

NeH

neon hydrogen

²Σ

C_∞v

286

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

287

ArH⁺

Argon hydride cation

¹Σ

C_∞v

288

KrH⁺

Protonated Krypton

¹Σ

C_∞v

289

XeH⁺

Xenon, protonated

¹Σ

C_∞v

290

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

291

Li₂

Lithium diatomic

¹Σ_g

D_∞v

292

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

293

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

294

NaLi

lithium sodium

¹Σ

C_∞v

295

NaLi^-

lithium sodium anion

²Σ

C_∞v

296

NaLi⁺

lithium sodium cation

²Σ

C_∞v

297

LiK

Lithium Potassium

¹Σ

C_∞v

298

Na₂

Sodium diatomic

¹Σ_g

D_∞h

299

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

300

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

301

NaK

Sodium Potassium

¹Σ

C_∞v

302

NaK⁺

Sodium Potassium diatomic cation

303

K₂

Potassium diatomic

¹Σ_g

D_∞h

304

LiBe

Lithium Beryllium

²Σ

C_∞v

305

LiMg

Lithium magnesium

²Σ

C_∞v

306

NaBe

Sodium Beryllium

²Σ

C_∞v

307

NaMg

Sodium Magnesium

²Σ

C_∞v

308

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

309

Be₂

Beryllium diatomic

³Π_g

D_∞h

310

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

311

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

312

BeMg

Beryllium Magnesium

¹Σ

C_∞v

313

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

314

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

315

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

316

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

317

LiB

Lithium boride

³Π

C_∞v

318

LiAl

Lithium Aluminum

319

NaAl

Sodium aluminum

¹Σ

C_∞v

320

BeB

Beryllium monoboride

²Π

C_∞v

321

B₂

Boron diatomic

³Σ_g

D_∞h

322

B₂

Boron diatomic

¹Σ_g

D_∞h

323

B₂

Boron diatomic

⁵Σ_u

D_∞h

324

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

325

B₂⁺

Boron diatomic cation

²Π

D_∞h

326

BAl

Boron Aluminum

³Σ

C_∞v

327

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

328

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

329

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

330

BGa

Boron Gallium

³Σ

C_∞v

331

AlGa

Aluminum Gallium

³Σ

C_∞v

332

AlGa

Aluminum Gallium

¹Σ

C_∞v

333

Ga₂

Gallium diatomic

³P_iu

334

HBBH

Diborane(2)

³Σ_G

D_∞h

335

LiBH₄

Lithium borohydride

¹A₁

C_3v

336

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

337

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

338

B₂H₆

Diborane

¹A_g

D_2h

339

B₂H₆⁺

Diborane cation

340

Al₂H₆

dialane

¹A_G

D_2h

341

Ga₂H₆

digallane

¹A_G

D_2h

342

LiC

Lithium Carbide

⁴Σ

C_∞v

343

BeC

Beryllium Carbide

³Σ^-

C_∞v

344

BeC

Beryllium Carbide

345

CaC

Calcium monocarbide

346

boron monocarbide

⁴Σ^-

C_∞v

347

boron monocarbide

²Π

C_∞v

348

BC^-

boron monocarbide anion

³Π_u

C_∞v

349

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

350

BC⁺

boron monocarbide cation

³Σ

C_∞v

351

AlC

Aluminum carbide

⁴Σ

C_∞v

352

BSi

Boron silicide

⁴Σ

C_∞v

353

BSi

Boron silicide

²Σ

C_∞v

354

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

355

C₂

Carbon diatomic

³Π_u

D_∞h

356

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

357

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

358

C₂⁺

carbon diatomic cation

²Π

D_∞h

359

SiC

silicon monocarbide

³Σ

C_∞v

360

SiC

silicon monocarbide

¹Σ

C_∞v

361

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

362

SiC⁺

silicon monocarbide cation

²Π

C_∞v

363

Si₂

Silicon diatomic

³Σ_g

D_∞h

364

Si₂

Silicon diatomic

¹Σ_g

D_∞h

365

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

366

Si₂⁺

silcon diatomic cation

²Π

D_∞h

367

GeC

Germanium monocarbide

¹Σ

C_∞v

368

GeC

Germanium monocarbide

369

SiGe

Silicon Germanium

370

Ge₂

Germanium diatomic

³Σ_g

D_∞h

371

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

372

C₂H

Ethynyl radical

²Σ

C_∞v

373

C₂H^-

Ethynyl anion

¹Σ

C_∞v

374

C₂H⁺

Ethynyl cation

³Π

C_∞v

375

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

376

ZnCH₂

Zinc methylene

³B₁

C_2v

377

ZnCH₂

Zinc methylene

¹A₁

C_2v

378

ZnCH₂

Zinc methylene

¹A^'

C_s

379

C₂H₂

Acetylene

¹Σ_g

D_∞h

380

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

381

C₂H₂⁺

acetylene cation

382

CCH₂

vinylidene

¹A₁

C_2v

383

CCH₂

vinylidene

³B₂

C_2v

384

H₂CC^-

vinylidene anion

385

HCCH^-

acetylene anion

386

HCCH^-

acetylene anion

387

Si₂H₂

disilyne

388

Si₂H₂

disilyne

389

Si₂H₂

disilyne

390

Si₂H₂

disilyne

391

CH₃Li

methyl lithium

¹A₁

C_3v

392

CuCH₃

monomethyl copper

¹A₁

C_3v

393

ZnCH₃

Zinc monomethyl

²A₁

C_3v

394

CH₂BH

methyleneborane

¹A₁

C_2v

395

C₂H₃

vinyl

²A^'

C_s

396

C₂H₃^-

vinyl anion

¹A^'

C_s

397

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

398

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

399

C₂H₄

Ethylene

¹A_g

D_2h

400

C₂H₄^-

Ethylene anion

²B_2g

D_2h

401

C₂H₄^-

Ethylene anion

²A_g

C_2h

402

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

403

C₂H₄⁺

Ethylene cation

²B₃

D₂

404

CH₃CH

methylmethylene

³A^"

C_s

405

CH₂SiH₂

silaethylene

¹A₁

C_2v

406

Si₂H₄

Disilene

407

Si₂H₄

Disilene

408

Si₂H₄

Disilene

409

CH₃BH₂

methylborane

¹A^'

C_s

410

C₂H₅

Ethyl radical

²A^'

C_s

411

C₂H₅^-

Ethyl anion

¹A^'

C_s

412

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

413

C₂H₆

Ethane

¹A_1g

D_3d

414

C₂H₆

Ethane

¹A₁^'

D_3h

415

C₂H₆⁺

ethane cation

²B_g

C_2h

416

C₂H₆⁺

ethane cation

²A_g

C_i

417

Si₂H₆

disilane

¹E_u

D_3d

418

GeH₃CH₃

methyl germane

¹A₁

C_3v

419

C₂H₇⁺

Ethane, protonated

¹A

C₂

420

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

421

LiN

Lithium Nitride

³Σ

C_∞v

422

LiN

Lithium Nitride

¹Σ

C_∞v

423

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

424

LiP

Lithium monophosphide

425

LiP

Lithium monophosphide

426

BeN

Beryllium mononitride

⁴Σ

C_∞v

427

BeN

Beryllium mononitride

²Π

C_∞v

428

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

429

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

430

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

431

MgN

Magnesium Nitride

432

MgN

Magnesium Nitride

433

BN^-

boron nitride anion

²Σ

C_∞v

434

AlN^-

aluminum mononitride anion

²Σ

C_∞v

435

AlN⁺

aluminum mononitride cation

²Π

C_∞v

436

Boron monophosphide

³Π

C_∞v

437

Boron monophosphide

¹Σ

C_∞v

438

AlP

Aluminum monophosphide

³Σ

C_∞v

439

AlP

Aluminum monophosphide

³Π

C_∞v

440

AlP

Aluminum monophosphide

¹Σ

C_∞v

441

GaN

Gallium mononitride

³Π

C_∞v

442

GaN

Gallium mononitride

¹Σ

C_∞v

443

GaP

Gallium monophosphide

³Σ

C_∞v

444

GaP

Gallium monophosphide

¹Σ

C_∞v

445

GaAs

Gallium arsenide

³Π

446

GaAs

Gallium arsenide

¹Σ

447

boron nitride

³Π

C_∞v

448

boron nitride

¹Σ

C_∞v

449

BN⁺

boron nitride cation

²Π

C_∞v

450

AlN

Aluminum nitride

³Π_i

C_∞v

451

AlN

Aluminum nitride

¹Σ

C_∞v

452

Cyano radical

²Σ

C_∞v

453

CN^-

cyanide anion

¹Σ

C_∞v

454

CN⁺

Cyano cation

¹Σ

C_∞v

455

CP^-

carbon monophosphide anion

¹Σ

C_∞v

456

CP⁺

carbon monophosphide cation

³Σ

C_∞v

457

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

458

SiN^-

silicon mononitride anion

¹Σ

C_∞v

459

SiN⁺

silicon mononitride cation

³Π

C_∞v

460

SiP

Silicon monophosphide

²Π

C_∞v

461

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

462

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

463

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

464

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

465

N₂

Nitrogen diatomic

466

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

467

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

468

Phosphorus mononitride

¹Σ

C_∞v

469

PN^-

phosphorus nitride anion

²Π

C_∞v

470

PN⁺

phosphorus nitride cation

²Π

C_∞v

471

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

472

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

473

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

474

AsN

Arsenic mononitride

¹Σ

C_∞v

475

AsP

Arsenic monophosphide

¹Σ

C_∞v

476

As₂

Arsenic diatomic

¹Σ_g

D_∞h

477

HNB

hydrogen nitrogen boron

²Σ

C_∞v

478

HNC

hydrogen isocyanide

¹Σ

C_∞v

479

HCN

Hydrogen cyanide

¹Σ

C_∞v

480

HCN^-

Hydrogen cyanide anion

²A^'

C_s

481

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

482

HNC⁺

hydrogen isocyanide cation

483

HCP⁺

Phosphaethyne cation

484

NNH

Dinitrogen monohydride

²A^'

C_s

485

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

486

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

487

LiNH₂

lithium amide

488

HBNH

Boranimine

¹Σ

C_∞v

489

CNH₂

Aminomethylidyne radical

²B₂

C_2v

490

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

491

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

492

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

493

HCNH

methyleneazane

²A^'

CS cis

494

HCNH

methyleneazane

²A^'

CS trans

495

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

496

H₂NN

Isodiazene

497

N₂H₂

(E)-diazene

¹A_g

C_2h

498

N₂H₂

(Z)-Diazene

¹A₁

C_2v

499

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

500

CH₂NH

Methanimine

¹A^'

C_s

501

CH₂NH⁺

Methanimine cation

502

CHNH₂

aminomethylene

503

CHNH₂⁺

Aminocarbene cation

504

CH₂PH

Phosphaethene

¹A^'

C_s

505

BH₂NH₂

Boranamine

506

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

507

N₂H₄

Hydrazine

¹A

C₂

508

N₂H₄⁺

hydrazine cation

²A_G

C_2h

509

CH₃NH₂

methyl amine

¹A^'

C_s

510

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

511

SiH₃NH₂

Silane, amino

512

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

513

BH₃PH₃

borane phosphine

514

BH₃NH₃

borane ammonia

¹A₁

C_3v

515

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

516

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

517

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

518

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

519

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

520

N₂H₇⁺

ammonia ammonium dimer

521

LiO

lithium oxide

²Σ

C_∞v

522

LiO^-

lithium oxide anion

¹Σ

C_∞v

523

LiO^-

lithium oxide anion

³Σ

C_∞v

524

LiO⁺

lithium oxide cation

³Σ

C_∞v

525

LiO⁺

lithium oxide cation

¹Σ

C_∞v

526

LiS

Lithium monosulfide

²Π

C_∞v

527

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

528

NaO

sodium monoxide

²Σ

C_∞v

529

NaO^-

sodium oxide anion

¹Σ

C_∞v

530

NaO⁺

sodium oxide cation

³Σ

C_∞v

531

Potassium monoxide

²Σ

C_∞v

532

KO⁺

Potassium monoxide cation

³Σ

C_∞v

533

NaS

Sodium sulfide

²Π

C_∞v

534

LiSe

Lithium monoselenide

535

BeO

beryllium oxide

¹Σ

C_∞v

536

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

537

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

538

MgO^-

magnesium oxide anion

²Σ

C_∞v

539

MgO⁺

magnesium oxide cation

²Π

C_∞v

540

CaO

Calcium monoxide

¹Σ

C_∞v

541

MgS^-

magnesium sulfide anion

²Σ

C_∞v

542

MgS⁺

magnesium sulfide cation

²Π

C_∞v

543

CaS

Calcium sulfide

¹Σ

C_∞v

544

ZnO

zinc monoxide

¹Σ

C_∞v

545

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

546

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

547

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

548

boron monoxide

²Σ

C_∞v

549

BO^-

boron monoxide anion

¹Σ

C_∞v

550

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

551

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

552

BS^-

boron monosulfide anion

¹Σ

C_∞v

553

BS⁺

boron monosulfide cation

¹Σ

C_∞v

554

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

555

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

556

ScO

Scandium monoxide

²Σ

C_∞v

557

GaO

Gallium monoxide

²Σ

C_∞v

558

GaS

Gallium monosulfide

559

BO⁺

boron monoxide cation

¹Σ

C_∞v

560

Carbon monoxide

¹Σ

C_∞v

561

Carbon monoxide

³Π

C_∞v

562

CO^-

carbon monoxide anion

²Π

C_∞v

563

CO⁺

carbon monoxide cation

²Σ

C_∞v

564

carbon monosulfide

¹Σ

C_∞v

565

CS^-

carbon monosulfide anion

²Π

C_∞v

566

CS⁺

carbon monosulfide cation

²Σ

C_∞v

567

SiO

Silicon monoxide

¹Σ

C_∞v

568

SiO⁺

silicon monoxide cation

²Σ

C_∞v

569

SiS

silicon monosulfide

¹Σ

C_∞v

570

SiS^-

silicon monosulfide anion

²Π

C_∞v

571

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

572

TiO

Titanium monoxide

³Δ

C_∞v

573

CSe

Carbon monoselenide

¹Σ

C_∞v

574

CSe^-

Carbon monoselenide anion

²Π

C_∞v

575

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

576

GeO

Germanium monoxide

¹Σ

C_∞v

577

GeS

Germanium monosulfide

¹Σ

C_∞v

578

SiSe

Silicon Monoselenide

579

SiSe⁺

Silicon Monoselenide cation

580

GeSe

Germanium monoselenide

581

Nitric oxide

²Π

C_∞v

582

NO^-

nitric oxide anion

³Σ

C_∞v

583

NO^-

nitric oxide anion

¹Δ

C_∞v

584

NO⁺

nitric oxide cation

¹Σ

C_∞v

585

Mononitrogen monosulfide

²Π

C_∞v

586

NS^-

nitrogen sulfide anion

³Σ

C_∞v

587

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

588

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

589

Phosphorus monoxide

²Π

C_∞v

590

PO^-

phosphorus monoxide anion

³Σ

C_∞v

591

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

592

phosphorus sulfide

²Σ

C_∞v

593

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

594

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

595

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

596

Vanadium monoxide

⁴Σ^-

597

AsO

Arsenic monoxide

²Π

C_∞v

598

NSe

Nitrogen monoselenide

²Π

C_∞v

599

AsS

Arsenic monosulfide

²Π

C_∞v

600

PSe

Phosphorus monoselenide

²Π

C_∞v

601

AsSe

Arsenic monoselenide

²Π

C_∞v

602

O₂

Oxygen diatomic

³Σ_g

D_∞h

603

O₂

Oxygen diatomic

¹Δ_g

D_∞h

604

O₂^-

oxygen diatomic anion

²Π

D_∞h

605

O₂^--

dioxygen dianion

606

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

607

Sulfur monoxide

³Σ

C_∞v

608

Sulfur monoxide

¹Σ

C_∞v

609

SO^-

sulfur monoxide anion

²Π

C_∞v

610

SO⁺

sulfur monoxide cation

²Π

C_∞v

611

S₂

Sulfur diatomic

³Σ_g

D_∞h

612

S₂

Sulfur diatomic

¹Σ

D_∞h

613

S₂^-

sulfur diatomic anion

²Π

D_∞h

614

S₂⁺

sulfur diatomic cation

²Π

D_∞h

615

SeO

Selenium monoxide

³Σ

C_∞v

616

SeO

Selenium monoxide

¹?

C_∞v

617

SeO^-

selenium monoxide anion

²Π

C_∞v

618

SeO⁺

selenium monoxide cation

²Π

C_∞v

619

SeS

Selenium monosulfide

³Σ

C_∞v

620

SeS^-

selenium monosulfide anion

²Π

C_∞v

621

SeS⁺

selenium monosulfide cation

²Π

C_∞v

622

TeO

Tellurium monoxide

623

Se₂

Selenium diatomic

³Σ_g

D_∞h

624

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

625

Se₂^-

selenium diatomic anion

²Π

D_∞h

626

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

627

Te₂

Tellurium diatomic

628

LiOH

lithium hydroxide

¹Σ

C_∞v

629

KOH

Potassium hydroxide

¹Σ

C_∞v

630

BeOH

beryllium monohydroxide

²A^'

C_s

631

BeOH

beryllium monohydroxide

²Σ

C_∞v

632

HBO

Boron hydride oxide

¹Σ

C_∞v

633

HBS

hydrogen boron sulfide

¹Σ

C_∞v

634

COH

Hydroxymethylidyne

635

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

636

HCO

Formyl radical

²A^'

C_s

637

HCO^-

formyl anion

¹A^'

C_s

638

HCO⁺

Formyl cation

¹Σ

C_∞v

639

HCS

Thioformyl radical

²A^'

C_s

640

HCS^-

Thioformyl anion

¹A^'

C_s

641

HCS⁺

Thioformyl cation

¹Σ

C_∞v

642

HNO

Nitrosyl hydride

¹A^'

C_s

643

HNO^-

Nitrosyl hydride anion

²A^"

C_s

644

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

645

NOH

Hydroxyimidogen

³A^"

C_s

646

NOH⁺

O-protonated nitric oxide

²A^'

C_s

647

HNS

Sulfur imide

¹A^'

C_s

648

HNS^-

Sulfur imide anion

²A

C_s

649

HO₂

Hydroperoxy radical

²A^"

C_s

650

HO₂^-

Hydroperoxy anion

¹A^'

C_s

651

HO₂⁺

Hydroperoxy cation

³A^"

C_s

652

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

653

HSO⁺

Sulfur Monoxide, S-protonated

654

SOH

Sulfur Hydroxide

655

SOH⁺

Sulfur Monoxide, protonated

656

HS₂

Thiosulfeno radical

²A^"

C_s

657

H₂CO

Formaldehyde

¹A₁

C_2v

658

H₂CO^-

formaldehyde anion

²A^'

C_s

659

H₂CO^-

formaldehyde anion

660

H₂CO⁺

formaldehyde cation

²B₂

C_2v

661

HOCH

hydroxycarbene

¹A^'

CS trans

662

HOCH

hydroxycarbene

¹A^'

CS cis

663

H₂CS

Thioformaldehyde

¹A₁

C_2v

664

H₂CS^-

thioformaldehyde anion

665

H₂CS^-

thioformaldehyde anion

666

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

667

H₂CSe

Selenoformaldehyde

668

H₂NO

nitroxide

²B₁

C_2v

669

H₂NO

nitroxide

²A^'

C_s

670

H₂O₂

Hydrogen peroxide

¹A

C₂

671

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

672

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

673

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

674

H₂OO

water oxide

675

HOSH

hydrogen thioperoxide

676

H₂S₂

Disulfane

¹A

C₂

677

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

678

H₂Se₂

hydrogen diselenide

679

CH₂OH

Hydroxymethyl radical

²A

C₁

680

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

681

CH₃O^-

methoxy anion

¹A₁

C_3v

682

CH₃O⁺

Methoxy cation

³A₁

C_3v

683

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

684

NH₂OH

hydroxylamine

¹A^'

C_s

685

NH₂OH⁺

Hydroxylamine cation

686

NH₃O

Ammonia Oxide

¹A₁

C_3v

687

H₂POH

Phosphinous acid

¹A₁^'

CS trans

688

H₂POH

Phosphinous acid

¹A₁^'

CS cis

689

H₃PO

Phosphine oxide

¹A₁

C_3v

690

NH₂SH

Thiohydroxylamine

691

NH₂SH

Thiohydroxylamine

692

NH₃S

sulfidoazane

693

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

694

CH₃OH

Methyl alcohol

¹A^'

C_s

695

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

696

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

697

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

698

CH₃OH⁺

Methyl alcohol cation

²A

C₁

699

CH₃SH

Methanethiol

¹A^'

C_s

700

CH₃SH⁺

Methanethiol cation

²A^"

C_s

701

SiH₃OH

silanol

702

CH₃SeH

Methane selenol

¹A^'

C_s

703

NH₂OH₂⁺

protonated hydroxylamine

704

NH₃OH⁺

N-protonated hydroxylamine

705

H₂OH₂O

water dimer

¹A^'

C_s

706

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

707

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

708

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

709

LiF

lithium fluoride

¹Σ

C_∞v

710

LiCl

lithium chloride

¹Σ

C_∞v

711

LiCl^-

lithium chloride anion

²Σ

C_∞v

712

LiCl⁺

lithium chloride cation

²Π

C_∞v

713

NaF

sodium fluoride

¹Σ

C_∞v

714

NaF^-

sodium fluoride anion

²Σ

C_∞v

715

NaF⁺

sodium fluoride cation

²Σ

C_∞v

716

Potassium Fluoride

¹Σ

C_∞v

717

NaCl

Sodium Chloride

¹Σ

C_∞v

718

NaCl^-

sodium chloride anion

²Σ

C_∞v

719

NaCl⁺

sodium chloride cation

²Π

C_∞v

720

KCl

Potassium Chloride

¹Σ

C_∞v

721

CuF

Copper monofluoride

¹Σ

C_∞v

722

LiBr

Lithium Bromide

¹Σ

C_∞v

723

LiBr^-

lithium bromide anion

²Σ

C_∞v

724

LiBr⁺

lithium bromide cation

²Π

C_∞v

725

CuCl

Copper monochloride

¹Σ

C_∞v

726

NaBr^-

sodium bromide anion

²Σ

C_∞v

727

NaBr⁺

sodium bromide cation

²Π

C_∞v

728

KBr

Potassium Bromide

¹Σ

C_∞v

729

LiI

Lithium Iodide

730

NaI

Sodium Iodide

731

LiF^-

lithium fluoride anion

²Σ

C_∞v

732

LiF⁺

lithium fluoride cation

²Π

C_∞v

733

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

734

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

735

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

736

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

737

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

738

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

739

TiCl

Titanium Monochloride

⁴Σ

C_∞v

740

ZnF

Zinc monofluoride

²Σ

C_∞v

741

ZnCl

Zinc monochloride

²Σ

C_∞v

742

CaBr

Calcium monobromide

743

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

744

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

745

Boron monofluoride

¹Σ

C_∞v

746

BF^-

Boron monofluoride anion

²Π

C_∞v

747

BF⁺

Boron monofluoride cation

²Σ

C_∞v

748

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

749

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

750

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

751

BCl^-

boron monochloride anion

²Π

C_∞v

752

BCl⁺

boron monochloride cation

²Σ

C_∞v

753

AlCl

Aluminum monochloride

¹Σ

C_∞v

754

AlCl^-

aluminum monochloride anion

²Π

C_∞v

755

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

756

ScF

Scandium monofluoride

¹Σ

C_∞v

757

BBr

Boron monobromide

¹Σ

C_∞v

758

GaF

Gallium monofluoride

¹Σ

C_∞v

759

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

760

AlBr

Aluminum monobromide

761

GaCl

Gallium monochloride

¹Σ_G

C_∞v

762

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

763

AlI

Aluminum monoiodide

764

GaBr

Gallium monobromide

765

Fluoromethylidyne

²Π

C_∞v

766

CF^-

carbon monofluoride anion

³Σ

C_∞v

767

CF^-

carbon monofluoride anion

¹Σ

C_∞v

768

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

769

CCl^-

carbon monochloride anion

³Σ

C_∞v

770

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

771

SiF

silicon monofluoride

²Π

C_∞v

772

SiF^-

silicon monofluoride anion

³Σ

C_∞v

773

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

774

SiCl

Clorosilylidyne

²Π

C_∞v

775

SiCl^-

silicon monochloride anion

³Σ

C_∞v

776

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

777

CBr

Carbon monobromide

²Π

C_∞v

778

GeF

Germanium monofluoride

²Π

C_∞v

779

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

780

GeCl

Germanium monochloride

²Π

C_∞v

781

GeCl⁺

Germanium monochloride cation

782

SiBr

Silicon monobromide

²Π

C_∞v

783

SiBr⁺

Silicon monobromide cation

784

nitrogen fluoride

¹Σ

C_∞v

785

NF^-

nitrogen monofluorine anion

²Π

C_∞v

786

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

787

NCl

nitrogen monochloride

³Σ

C_∞v

788

NCl

nitrogen monochloride

¹Σ

C_∞v

789

NCl^-

nitrogen monochloride anion

²Π

C_∞v

790

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

791

phosphorus monofluoride

¹Δ

C_∞v

792

PF^-

phosphorus monofluoride anion

²Π

C_∞v

793

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

794

PCl

phosphorus chloride

¹Σ

C_∞v

795

PCl^-

phosphorus monochloride anion

²Π

C_∞v

796

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

797

AsF

Arsenic monofluoride

³Σ

C_∞v

798

AsF

Arsenic monofluoride

¹Δ

C_∞v

799

NBr

nitrogen monobromide

³Σ^-

C_∞v

800

AsCl

Arsenic monochloride

³Σ

C_∞v

801

PBr

Phosphorus monobromide

802

Oxygen monofluoride

²Π

C_∞v

803

FO^-

flourine oxide anion

¹Σ

C_∞v

804

FO⁺

fluorine monoxide cation

³Σ

C_∞v

805

ClO

Monochlorine monoxide

²Π

C_∞v

806

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

807

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

808

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

809

Monosulfur monofluoride

²Π

C_∞v

810

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

811

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

812

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

813

SCl

sulfur monochloride

²Π

C_∞v

814

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

815

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

816

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

817

BrO

Bromine monoxide

²Π

C_∞v

818

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

819

BrO⁺

Bromine monoxide cation

820

SeF

Selenium monofluoride

²Π

C_∞v

821

SBr

Sulfur monobromide radical

822

SBr⁺

Sulfur monobromide cation

823

SeCl

Selenium monochloride

²Π

C_∞v

824

SeBr

Selenium monobromide

825

BrCl

Bromine monochloride

¹Σ

C_∞v

826

F₂

Fluorine diatomic

¹Σ_g

D_∞h

827

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

828

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

829

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

830

ClF^-

clorine monofluoride anion

²Σ

C_∞v

831

ClF⁺

clorine monofluoride cation

²Π

C_∞v

832

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

833

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

834

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

835

BrF

Bromine monofluoride

¹Σ

C_∞v

836

BrF^-

bromine fluoride anion

²Σ

C_∞v

837

BrF⁺

bromine fluoride cation

²Π

C_∞v

838

BrCl^-

bromine chloride anion

²Σ

C_∞v

839

BrCl⁺

bromine chloride cation

²Π

C_∞v

840

Iodine monofluoride

¹Σ

C_∞v

841

Br₂

Bromine diatomic

¹Σ_g

D_∞h

842

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

843

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

844

ICl

Iodine monochloride

¹Σ

C_∞v

845

IBr

Iodine monobromide

¹Σ

C_∞v

846

I₂

Iodine diatomic

¹Σ_g

D_∞h

847

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

848

HCF

Fluoromethylene

¹A^'

C_s

849

HCF

Fluoromethylene

³A^"

C_s

850

HCCl

Chloromethylene

¹A^'

C_s

851

HCCl

Chloromethylene

³A^"

C_s

852

HSiF

fluorosilylene

853

HSiCl

Chlorosilylene

854

HSiBr

monobromosilylene

855

CHBr

bromomethylene

¹A^'

C_s

856

CHBr

bromomethylene

³A^"

C_s

857

HOF

Hypofluorous acid

¹A^'

C_s

858

HOCl

hypochlorous acid

¹A^'

C_s

859

HOCl⁺

hypochlorous acid cation

860

HOBr

Hypobromous acid

¹A^'

C_s

861

HOBr⁺

Hypobromous acid cation

²A^"

C_s

862

HOI

Hypoiodous acid

863

F₂H⁺

Fluorine, protonated

¹A^'

C_s

864

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

865

ClFH⁺

Chlorine fluoride, F-protonated

866

FClH⁺

Chlorine fluoride, Cl-protonated

867

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

868

CH₂Br

bromomethyl radical

²A^'

C_s

869

CH₂Br

bromomethyl radical

870

CH₂F

fluoromethyl radical

²A

C_s

871

CH₂F⁺

fluoromethyl cation

872

CH₂Cl⁺

chloromethyl cation

873

CH₂Cl

chloromethyl radical

²A^'

C_s

874

CH₂Cl

chloromethyl radical

²B₁

C_2v

875

NH₂F

monofluoroamine

¹A^'

C_s

876

NH₂Cl

chloramine

¹A^'

C_s

877

CH₃F⁺

methyl fluoride cation

878

CD₃F

methylfluoride-d3

¹A₁

C_3v

879

CH₃F

Methyl fluoride

¹A₁

C_3v

880

CD₃Cl

methyl chloride d3

¹A₁

C_3v

881

CH₃Cl

Methyl chloride

¹A₁

C_3v

882

CH₃Cl⁺

Methyl chloride cation

883

SiH₃F

monofluorosilane

¹A₁

C_3v

884

SiH₃Cl

chlorosilane

¹A₁

C₁

885

CH₃Br

methyl bromide

¹A₁

C_3v

886

GeH₃F

monofluorogermane

887

GeH₃Cl

monochlorogermane

888

SiH₃Br

bromosilane

¹A₁

C_3v

889

CH₃I

methyl iodide

¹A₁

C_3v

890

SiH₃I

Silyl Iodide

891

NH₃Cl⁺

protonated monochloroammonia

892

CH₃ClH⁺

methyl chloride, protonated

893

NH₄Cl

Ammonium chloride

894

LiNe⁺

Lithium Neon cation

895

Ne₂

Neon diatomic

¹Σ_g

D_∞h

896

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

897

Ar₂

Argon diatomic

¹S_g

D_∞h

898

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

899

Li₃

Lithium trimer

²B₂

C_2v

900

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

901

C₃

carbon trimer

¹Σ_g

D_∞h

902

C₃

carbon trimer

¹A₁

C_2v

903

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

904

SiC₂

Silicon dicarbide

905

C₃H₃

cyclopropenyl radical

²A^'

C_s

906

C₃H₃^-

Propargyl anion

¹A^'

C_s

907

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

908

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

909

C₃H₄

cyclopropene

¹A₁

C_2v

910

CH₂CCH₂

allene

¹A₁

D_2d

911

CH₃CCH

propyne

¹A^'

C_3v

912

C₃H₅

Allyl radical

²A₂

C_2v

913

C₃H₅

Allyl radical

²A^"

C_s

914

C₃H₅⁺

Allyl cation

¹A₁

C_2v

915

CH₃CHCH

1-propenyl radical

²A^'

C_s

916

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

917

C₃H₆

Cyclopropane

¹A₁^'

D_3h

918

CH₂CHCH₃

Propene

¹A^'

C_s

919

C₃H₇

n-Propyl radical

²A^"

C₁

920

C₃H₇⁺

cyclopropane, protonated

921

CH₃CHCH₃

Isopropyl radical

²A

C₂

922

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

923

C₃H₈

Propane

¹A₁

C_2v

924

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

925

Si₃H₈

trisilane

926

LiCN

lithium cyanide

¹Σ

C*V LiCN

927

LiCN

lithium cyanide

¹A^'

C_s

928

LiCN

lithium cyanide

¹Σ

C*V LiNC

929

NaCN

Sodium Cyanide

¹Σ

C_∞v

930

NaCN

Sodium Cyanide

¹A

C_s

931

NaCN

Sodium Cyanide

¹Σ

C_∞v

932

KCN

Potassium cyanide

¹Σ

C_∞v

933

KCN

Potassium cyanide

¹Σ

C_∞v

934

KCN

Potassium cyanide

¹A^'

C_s

935

ZnCN

Zinc monocyanide

²Σ

C_∞v

936

ZnNC

Zinc isocyanide

²Σ

C_∞v

937

AlCN

Aluminum monocyanide

938

AlNC

Aluminum isocyanide

939

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

940

CNN

Diazocarbene

941

NCN

Cyanoimidogen

³Σ_g

D_∞h

942

NCN

Cyanoimidogen

¹Σ_g

D_∞h

943

N₃

azide radical

²Π_g

D_∞h

944

N₃^-

azide anion

¹Σ_G

D_∞h

945

N₃⁺

azide cation

³Σ_g

D_∞h

946

N₃⁺

azide cation

³Σ

C_∞v

947

HCCN

cyanomethylene

³A^"

C_s

948

HCCN

cyanomethylene

³Σ

C_∞v

949

HCCN

cyanomethylene

950

HN₃

hydrogen azide

¹A^'

C_s

951

HN₃⁺

Hydrazoic acid cation

952

HNCNH

diiminomethane

¹A

C₂

953

CH₂N₂

diazirine

¹A₁

C_2v

954

NH₂CN

cyanamide

¹A₁

C_2v

955

HNNNH⁺

1,2-Triazadienium

956

NH₂NN⁺

hydrazoic acid, protonated

957

CH₃CN

Acetonitrile

¹A₁

C_3v

958

CH₃CN^-

acetonitrile anion

²E

C_3v

959

CH₃CN^-

acetonitrile anion

²A^'

C_s

960

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

961

CH₃NC

methyl isocyanide

¹A₁

C_3v

962

CHNCH₂

2H-Azirine

963

CHNHCH

1H-Azirine

964

H₂CCNH

Ethenimine

965

H₂CNCH

methyleneaminomethylene

966

HCCNH₂

Ethynamine

967

HCNCH₂⁺

2H-Azirine cation

968

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

969

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

970

NH₂CNH⁺

cyanamide, cn protonated

971

NH₃CN⁺

cyanamide, amine protonated

972

CH₂CHNH

vinylazine

²A^"

CS cis

973

CH₂CHNH

vinylazine

²A^"

CS trans

974

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

975

NHCHNH₂

aminomethanimine

¹A

C₁

976

CH₂CHNH₂

aminoethene

¹A

C₁

977

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

978

CH₃CHNH

ethanimine

¹A^'

CS NH up

979

CH₃CHNH

ethanimine

¹A^'

CS NH down

980

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

981

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

982

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

983

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

984

CH₃CH₂NH₂

Ethylamine

985

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

986

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

987

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

988

Li₂O

dilithium oxide

¹Σ_g

D_∞h

989

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

990

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

991

Li₂S

dilithium sulfide

¹A₁

C_2v

992

Na₂O

disodium monoxide

¹Σ_g

Linear

993

Na₂O

disodium monoxide

¹A₁

C_2v

994

Na₂S

Sodium sulfide

995

Na₂S

Sodium sulfide

996

LiO₂

Lithium dioxide

997

NaO₂

Sodium superoxide

998

CCO

Dicarbon monoxide

³Σ

C_∞v

999

CCO

Dicarbon monoxide

¹Π

C_∞v

1000

CNO^-

fulminate

¹Σ

C_∞v

1001

NCO

isocyanato radical

²Π

C_∞v

1002

NCO^-

cyanate

¹Σ

C_∞v

1003

SCN

thiocyanato radical

²Π

C_∞v

1004

SCN^-

thiocyanide anion

¹Σ

C_∞v

1005

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1006

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1007

N₂O

Nitrous oxide

¹Σ

C_∞v

1008

N₂O^-

Nitrous oxide anion

²A^'

C_s

1009

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1010

NNS

Nitrogen sulfide

¹Σ

C_∞v

1011

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1012

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1013

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1014

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1015

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1016

OCS

Carbonyl sulfide

¹Σ

C_∞v

1017

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1018

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1019

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1020

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1021

TiO₂

Titanium dioxide

¹A₁

C_2v

1022

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1023

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1024

OCSe

Carbonyl selenide

¹Σ

C_∞v

1025

SCSe

Carbon sulfide selenide

1026

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1027

CSe₂

Carbon diselenide

¹A₁

D_∞h

1028

SCTe

Carbon sulfide Telluride

1029

NO₂

Nitrogen dioxide

²A₁

C_2v

1030

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1031

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1032

NSO

sulfinyl amidogen

1033

PO₂

Phosphorus dioxide

²A₁

C_2v

1034

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1035

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1036

SNO

Nitrogen oxide sulfide

1037

AsO₂

Aresenic dioxide

²A₁

C_2v

1038

O₃

Ozone

¹A₁

C_s

1039

O₃^-

Ozone anion

²B₁

C_2v

1040

SO₂

Sulfur dioxide

¹A₁

C_2v

1041

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1042

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1043

SSO

Disulfur monoxide

¹A^'

C_s

1044

S₃

Sulfur trimer

¹A₁

C_2v

1045

S₃

Sulfur trimer

1046

S₃^-

Sulfur trimer anion

²B₁

C_2v

1047

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1048

SeO₂

Selenium dioxide

¹A₁

C_2v

1049

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1050

TeO₂

Tellurium Dioxide

1051

HCCO

ketenyl radical

²Π

C_∞v

1052

HCCO

ketenyl radical

²A^"

C_s

1053

HCNO

fulminic acid

¹Σ

C_∞v

1054

HCNO

fulminic acid

¹A^'

C_s

1055

HNCO

Isocyanic acid

¹A^'

C_s

1056

HOCN

cyanic acid

¹A^'

C_s

1057

HNCS

Isothiocyanic acid

1058

HNCS

Isothiocyanic acid

1059

HSCN

thiocyanic acid

¹A^'

C_s

1060

HCO₂^-

formate anion

¹A₁

C_2v

1061

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1062

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1063

HCOO

formate neutral radical

²A^'

C_s

1064

HOCO

Hydrocarboxyl radical

¹A^'

cis

1065

HOCO

Hydrocarboxyl radical

¹A^'

trans

1066

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1067

HNO₂

Nitrous acid

¹A^'

C_s

1068

O₃H⁺

protonated ozone

¹A^'

C_s

1069

O₃H⁺

protonated ozone

1070

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1071

C₂H₂O

Oxirene

¹A₁

C_2v

1072

CH₂CO

Ketene

¹A₁

C_2v

1073

CH₂CO⁺

Ketene cation

²B₁

C_2v

1074

CH₂CS

Thioketene

1075

Be(OH)₂

Beryllium hydroxide

1076

Be(OH)₂

Beryllium hydroxide

1077

Be(OH)₂

Beryllium hydroxide

1078

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1079

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1080

NH₂NO

Nitrosamide

¹A

C₁

1081

CH₂O₂

Dioxirane

¹A₁

C_2v

1082

H₂COO

Dioxymethyl radical

²A^'

C_s

1083

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1084

HCOOH

Formic acid

¹A^'

C_s

1085

HCOOH

Formic acid

1086

H₂O₃

Hydrogen trioxide

¹A

C₂

1087

HSSSH

trisulfane

¹A

C₂

1088

HSSSH

trisulfane

¹A^'

C_s

1089

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1090

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1091

BH₃CO

Borane carbonyl

¹A₁

C_3v

1092

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1093

CH₂CHO

Vinyloxy radical

²A^"

C_s

1094

CH₂COH⁺

ketene, protonated

1095

CH₃CO

Acetyl radical

²A^'

C_s

1096

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1097

CH₂NOH

formaldoxime

¹A^'

C_s

1098

CH₃NO

nitrosomethane

¹A^'

C_s

1099

CHONH₂

formamide

¹A^'

Planar

1100

CHONH₂

formamide

¹A

Non-Planar

1101

CNOH₃

1,2-oxaziridine

¹A

C₁

1102

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1103

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1104

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1105

CHSNH₂

thioformamide

1106

NHCHSH

Methanimidothioic acid

1107

CH₂OOH

CH2OOH radical

²A

C₁

1108

CH₃OO

methylperoxy radical

²A^"

C_s

1109

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1110

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1111

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1112

C₂H₄O⁺

ethylene oxide cation

1113

CH₂CHOH

ethenol

¹A^'

C_s

1114

CH₃CHO

Acetaldehyde

¹A^'

C_s

1115

CH₃CHO⁺

acetaldehyde cation

1116

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1117

C₂H₄S

Thiirane

¹A₁

C_2v

1118

CH₂CHSH

Ethenethiol

1119

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1120

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1121

NH₂CHOH⁺

Formamide, O-protonated

1122

CH₂(OH)₂

methanediol

¹A

C₂

1123

CH₃OOH

Methyl peroxide

¹A

C₁

1124

CH₃SSH

Hydrogen methyl disulfide

1125

HSCH₂SH

Methanedithiol

1126

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1127

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1128

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1129

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1130

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1131

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1132

CH₃OCH₂

methoxymethyl radical

²A

C₁

1133

NH₂CH₂OH

aminomethanol

1134

CH₃CH₂OH

Ethanol

¹A^'

C_s

1135

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1136

CH₃CH₂SH

ethanethiol

¹A

C₁

1137

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1138

CH₃SCH₃⁺

dimethyl sulfide cation

1139

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1140

CuF₂

Copper difluoride

²Π_g

D_∞h

1141

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1142

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1143

BrCN

Cyanogen bromide

¹Σ

C_∞v

1144

ICN

Cyanogen iodide

¹Σ

C_∞v

1145

FBO

Boron monofluoride monoxide

1146

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1147

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1148

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1149

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1150

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1151

BeBr₂

Beryllium bromide

1152

CaBr₂

Calcium dibromide

1153

FCO

Carbonyl fluoride

²A^'

C_s

1154

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1155

ClCO

carbonyl monochloride

²Σ

C_∞v

1156

BF₂

Boron difluoride radical

²A₁

C_2v

1157

FNO

Nitrosyl fluoride

¹A^'

C_s

1158

ClNO

Nitrosyl chloride

¹A^'

C_s

1159

FNS

Thionitrosyl fluoride

¹A^'

C_s

1160

FSN

Thiazyl fluoride

¹A^'

C_s

1161

OPCl

Phosphorus oxychloride

1162

BrNO

Nitrosyl bromide

¹A^'

C_s

1163

INO

Nitrosyl iodide

¹A^'

C_s

1164

CF₂

Difluoromethylene

¹A₁

D_∞h

1165

CF₂

Difluoromethylene

³B₁

C_2v

1166

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1167

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1168

CFCl

chlorofluoromethylene

¹A^'

C_s

1169

SiF₂

Silicon difluoride

¹A₁

C_2v

1170

SiF₂

Silicon difluoride

³B₁

C_2v

1171

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1172

CCl₂

dichloromethylene

¹A₁

C_2v

1173

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1174

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1175

GeF₂

Germanium difluoride

¹A₁

C_2v

1176

GeCl₂

Germanium dichloride

¹A₁

C_2v

1177

CBr₂

dibromomethylene

¹A₁

C_2v

1178

CBr₂

dibromomethylene

³B₁

C_2v

1179

FOO⁺

Fluorine dioxide cation

1180

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1181

OClO

Chlorine dioxide

²B₁

D_∞h

1182

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1183

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1184

ClSO

Sulfur chloride oxide

²A^"

C_s

1185

BrOO

Bromine dioxide

1186

OBrO

Bromine dioxide radical

²B₁

C_2v

1187

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1188

PF₂

Phosphorus difluoride

1189

PF₂⁺

Phosphorus difluoride cation

1190

FClO

chlorosyl fluoride

¹A^'

C_s

1191

ClOF

Chlorine hypofluorite

¹A^'

C_s

1192

SF₂

sulfur difluoride

¹A₁

C_2v

1193

SF₂^-

sulfur difluoride anion

²A^'

C_s

1194

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1195

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1196

SCl₂

Sulfur dichloride

¹A₁

C_2v

1197

SeF₂

Selenium difluoride

1198

BrOCl

Bromine hypochlorite

¹A^'

C_s

1199

SeCl₂

Selenium Dichloride

1200

SBr₂

Sulfur dibromide

1201

SeBr₂

Selenium dibromide

1202

BrOBr

Bromine oxide

¹A₁

C_2v

1203

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1204

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1205

Br₃^-

tribromide anion

1206

I₃^-

triiodide

1207

SFCl

Sulfur chloride fluoride

1208

HCCF

Fluoroacetylene

¹Σ

C_∞v

1209

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1210

HCCCl

Chloroacetylene

¹Σ

C_∞v

1211

HCCBr

bromoacetylene

¹Σ

C_∞v

1212

HFCO

formyl fluoride

¹A^'

C_s

1213

HFCO⁺

formyl fluoride cation

²A^'

C_s

1214

COHCl

Formyl chloride

¹A^'

C_s

1215

COHBr

Formyl bromide

¹A^'

C_s

1216

CHCl₂

dichloromethyl radical

²B₁

C_2v

1217

CHCl₂

dichloromethyl radical

²A^'

C_s

1218

CHF₂

difluoromethyl radical

²A

C_s

1219

CHF₂⁺

difluoromethyl cation

1220

CHFCl

Chlorofluoromethyl radical

1221

CHFCl⁺

Chlorofluoromethyl cation

1222

CHCl₂⁺

dichloromethyl cation

1223

CHBr₂

dibromomethyl radical

1224

HOClO

Chlorous acid

¹A

C₁

1225

NHF₂

difluoramine

1226

NHCl₂

dichloroamine

1227

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1228

CH₂FCl

fluorochloromethane

¹A^'

C_s

1229

SiH₂F₂

difluorosilane

1230

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1231

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1232

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1233

CH₂FI

fluoroiodomethane

1234

CH₂Br₂

dibromomethane

¹A₁

C_2v

1235

CH₂ClI

chloroiodomethane

1236

CH₂BrI

bromoiodomethane

1237

CH₂I₂

Diiodomethane

1238

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1239

CH₃MgBr

Methyl Magnesium Bromide

1240

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1241

C₂H₃I

Vinyl iodide

1242

CH₂FOH

fluoromethanol

1243

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1244

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1245

CHClCH₃

1-chloroethyl radical

²A

C₁

1246

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1247

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1248

XeF₂

Xenon difluoride

1249

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1250

C₄

Carbon tetramer

³Σ_g

D_∞h

1251

C₄

Carbon tetramer

1252

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1253

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1254

C₄H₂

Diacetylene

¹A_G

C_∞v

1255

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1256

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1257

C₄H₄

cyclobutadiene

¹A_g

D_2h

1258

C₄H₄

Tetrahedrane

1259

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1260

C₄H₆

1-Methylcyclopropene

¹A

C₁

1261

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1262

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1263

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1264

C₄H₈

methylcyclopropane

¹A^'

C_s

1265

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1266

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1267

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1268

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1269

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1270

Li₃N

trilithium nitride

¹A^'

D_3h

1271

Li₃N

trilithium nitride

¹A₁

C_3v

1272

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1273

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1274

As₄

Arsenic tetramer

¹A₁

T_d

1275

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1276

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1277

H₂CNCN

cyanamide, methylene

1278

HNCCNH

Ethenediimine

1279

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1280

CH₃N₃

methyl azide

¹A^'

C_s

1281

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1282

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1283

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1284

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1285

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1286

CH₅N₃

Guanidine

¹A

C₁

1287

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1288

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1289

H₂NCHCHNH₂

diaminoethylene

1290

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1291

CH₆N₃⁺

guanidinium

¹A₁

D₃

1292

CH₇N₃

triaminomethane

1293

C₄H₈

cyclobutane

¹A₁

D_2d

1294

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1295

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1296

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1297

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1298

N(SiH₃)₃

trisilylamine

1299

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1300

(CH₃)₃NH⁺

protonated trimethyl amine

1301

K₂O₂

dipotassium dioxide

1302

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1303

ONNO

NO dimer

¹A_g

trans C2H

1304

ONNO

NO dimer

¹A₁

cis C2V

1305

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1306

CO₃^--

carbonate

¹A₁^'

D_3h

1307

CS₃^--

Carbonotrithioate

1308

NO₃^-

nitrate anion

¹A₁^'

D_3h

1309

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1310

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1311

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1312

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1313

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1314

SO₃^--

Sulfate dianion

1315

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1316

SeO₃

selenium trioxide

¹A₁^'

D_3h

1317

S₄

Sulfur tetramer

1318

S₄

Sulfur tetramer

1319

S₄

Sulfur tetramer

1320

TeO₃

Tellurium trioxide

1321

HCO₃^-

bicarbonate anion

1322

HSO₃

Hydroxysulfonyl radical

²A

C₁

1323

NH₂NO₂

nitramide

¹A^'

C_s

1324

C₃H₂O

Propadienal

1325

C₃H₂O

Propadienal

1326

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1327

H₂CO₃

Carbonic acid

¹A₁

C_2v

1328

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1329

H₂SO₃

Sulfurous acid

¹A^'

C_s

1330

CH₃NCO

methylisocyante

1331

HOCH₂CN

cyanomethanol

1332

CH₃COO^-

acetate anion

¹A^'

eclipsed

1333

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1334

NH₂COOH

Carbamic acid

¹A^'

C_s

1335

NH₂COOH

Carbamic acid

¹A

C₁

1336

H₃BO₃

Boric acid

¹A^'

C_3h

1337

H₃AlO₃

Aluminum hydroxide

1338

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1339

C₃H₄O

allenol

¹A^'

C_s

1340

CH₂CHCHO

Acrolein

¹A^'

C_s

1341

CH₂CHCHO

Acrolein

1342

NH₂CONH₂

Urea

¹A

C₂

1343

NH₂CONH₂

Urea

¹A^'

C_s

1344

NH₂CONH₂

Urea

¹A₁

C_2v

1345

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1346

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1347

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1348

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1349

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1350

CH₂C(OH)NH₂

1-amino vinyl alchohol

1351

CH₃C(OH)=NH

Ethaninidic acid

1352

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1353

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1354

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1355

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1356

CH₃CSNH₂

Ethanethioamide

1357

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1358

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1359

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1360

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1361

C₃H₅OH

Cyclopropanol

¹A

C₁

1362

C₃H₆O

2-Propen-1-ol

¹A

C₁

1363

C₃H₆O

Acetone enol

¹A^'

C_s

1364

C₃H₆O

Oxetane

¹A₁

C_2v

1365

C₃H₆O

Oxetane

¹A^'

C_s

1366

CH₃CH₂CHO

Propanal

¹A^'

C_s

1367

CH₃COCH₃^-

acetone anion

²A^'

C_s

1368

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1369

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1370

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1371

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1372

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1373

C₃H₇OH

1-Propanol

¹A^'

C_s

1374

C₃H₇OH

1-Propanol

1375

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1376

Li₂F₂

Lithium fluoride dimer

1377

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1378

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1379

FNO₂

Nitryl fluoride

¹A₁

C_2v

1380

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1381

ClONO

chlorine nitrite

¹A^'

CS cis

1382

BrONO

Bromine nitrite

¹A^'

CS trans

1383

CF₂O

Carbonic difluoride

¹A₁

C_2v

1384

CF₂O⁺

Carbonic difluoride cation

1385

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1386

Cl₂CS

Thiophosgene

¹A₁

C_2v

1387

COBr₂

Carbonic dibromide

¹A₁

C_2v

1388

BF₃

Borane, trifluoro-

¹A^'

D_3h

1389

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1390

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1391

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1392

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1393

BF₃⁺

boron trifluoride cation

1394

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1395

BClF₂

Chlorodifluoroborane

1396

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1397

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1398

BCl₃⁺

Boron Trichloride cation

1399

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1400

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1401

BBr₃

Boron tribromide

¹A₁^'

D_3h

1402

ClO₃^-

chlorate anion

¹A₁

C_3v

1403

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1404

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1405

CF₂Cl

difluorochloromethyl radical

1406

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1407

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1408

CFCl₂

dichlorofluoromethyl radical

1409

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1410

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1411

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1412

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1413

CBr₃

tribromomethyl radical

1414

FOOF

Perfluoroperoxide

¹A

C₂

1415

ClO₂F

Chloryl fluoride

¹A^'

C_s

1416

F₂SO

Thionyl Fluoride

¹A^'

C_s

1417

ClOOCl

Dichlorine dioxide

¹A

C₂

1418

FSSF

Difluorodisulfane

¹A

C₂

1419

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1420

SOCl₂

thionyl chloride

¹A^'

C_s

1421

SSCl₂

Thiothionyl chloride

1422

SeOCl₂

selenium oxychloride

¹A^'

C_s

1423

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1424

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1425

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1426

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1427

NCl₃

nitrogen trichloride

¹A₁

C_3v

1428

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1429

SbF₃

Antimony Trifluoride

1430

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1431

SbCl₃

Antimony Trichloride

1432

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1433

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1434

NI₃

Nitrogen triiodide

1435

PI₃

Phosphorus triiodide

1436

ClSSCl

Disulfur dichloride

¹A

C₂

1437

SF₃

Sulfur trifluoride

²A^'

C_s

1438

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1439

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1440

BrF₃

Bromine trifluoride

¹A₁

C_2v

1441

IF₃

iodone trifluoride

1442

HClO₃

Chloric Acid

¹A^'

C_s

1443

HClO₃

Chloric Acid

¹A

C₁

1444

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1445

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1446

SiHF₃

trifluorosilane

1447

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1448

CDCl₃

trichloromethane-d

¹A₁

C_3v

1449

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1450

CHFClBr

fluorochlorobromomethane

¹A

C₁

1451

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1452

CHF₂I

difluoroiodomethane

1453

CHBr₂F

dibromofluoromethane

1454

CHFClI

fluorochloroiodomethane

1455

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1456

CHBr₃

bromoform

¹A₁

C_3v

1457

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1458

AsF₃H⁺

Arsenic trifluoride, protonated

1459

C₂H₂F₂

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

¹A_g

C_2h

1460

C₂H₂F₂

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

¹A₁

C_2v

1461

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1462

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1463

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1464

CHBrCHBr

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

1465

CHBrCHBr

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

1466

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1467

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1468

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1469

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1470

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1471

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1472

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1473

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1474

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1475

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1476

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1477

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1478

CH₂CHCH₂F

Allyl Fluoride

1479

CH₂CHCH₂F

Allyl Fluoride

1480

CH₃CHCHF

trans-1-Fluoro-1-propene

1481

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1482

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1483

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1484

CH₂FCH₂OH

2-fluoroethanol

1485

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1486

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1487

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1488

CH₂FCH₂CH₃

1-Fluoropropane

1489

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1490

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1491

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1492

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1493

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1494

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1495

B₅H₉

pentaborane9

1496

C₅H₄

pentatetraene

1497

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1498

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1499

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1500

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1501

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1502

C₅H₆

Propellane

¹A₁

D_3h

1503

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1504

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1505

C₅H₈

1,4-Pentadiene

¹A

C₂

1506

C₅H₈

1-pentyne

¹A^'

C_s

1507

C₅H₈

Bicyclo[1.1.1]pentane

1508

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1509

C₅H₈

Cyclopentene

¹A^'

C_s

1510

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1511

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1512

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1513

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1514

C₃H₂N₂

Malononitrile

¹A₁

C_s

1515

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1516

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1517

C₄H₄N

pyrrolide radical

²A₂

C_2v

1518

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1519

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1520

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1521

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1522

C₄H₅N

Pyrrole

¹A₁

C_2v

1523

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1524

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1525

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1526

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1527

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1528

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1529

C₄H₉N

Pyrrolidine

¹A^'

C_s

1530

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1531

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1532

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1533

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1534

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1535

B₂O₃

diboron trioxide

1536

B₂O₃

diboron trioxide

1537

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1538

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1539

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1540

PO₄^---

phosphate

¹A₁

T_d

1541

SO₄^--

sulfate

¹A₁

T_d

1542

HOONO₂

peroxy nitric acid

¹A

C₁

1543

HSO₄^-

bisulfate anion

¹A^'

C_s

1544

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1545

CHOCOOH

oxo acetic acid

¹A^'

C_s

1546

CHOOCHO

diformyl ether

1547

H₂SeO₄

Selenic acid

¹A

C₂

1548

C₃H₃NO

Isoxazole

¹A^'

C_s

1549

C₃H₃NO

Oxazole

¹A^'

C_s

1550

C₃H₃NS

Thiazole

1551

H₃PO₄

Phosphoric Acid

¹A

C₃

1552

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1553

C₄H₄Se

selenophene

1554

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1555

C₃H₄O₂

propanedial

¹A

C₁

1556

C₃H₄O₂

propenalol

¹A^'

C_s

1557

HOCHCCHOH

allenediol

¹A

C₂

1558

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1559

C₂H₄O₃

trioxolane124

¹A

C₂

1560

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1561

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1562

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1563

H₂NCH₂COOH

Glycine

¹A^'

C_s

1564

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1565

C₄H₆O

cis-2-butenal

¹A

C_s

1566

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1567

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1568

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1569

CH₂CHSCHCH₂

Divinyl sulfide

1570

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1571

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1572

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1573

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1574

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1575

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1576

C₃H₇NO

dimethylformamide

¹A^'

C_s

1577

C₄H₈O

Cyclobutanol

¹A^'

C₁

1578

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1579

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1580

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1581

C₄H₁₀O

1-Butanol

¹A^'

C_s

1582

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1583

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1584

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1585

C₄H₉SH

1-Butanethiol

1586

ClONO₂

Chlorine nitrate

¹A^'

C_s

1587

BrONO₂

Bromine nitrate

¹A^'

C_s

1588

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1589

ClO₄^-

perchlorate anion

¹A₁

T_d

1590

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1591

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1592

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1593

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1594

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1595

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1596

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1597

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1598

CBrCl₂F

bromodichlorofluoromethane

1599

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1600

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1601

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1602

CBr₂ClF

dibromochlorofluoromethane

1603

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1604

CCl₃I

trichloroiodomethane

1605

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1606

CFClBrI

fluorochlorobromoiodomethane

1607

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1608

CF₂I₂

difluorodiiodomethane

1609

CBr₄

Carbon tetrabromide

¹A₁

T_d

1610

CCl₂I₂

dichlorodiiodomethane

1611

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1612

CI₄

tetraiodomethane

1613

SiI₄

silicon tetraiodide

1614

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1615

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1616

SeF₄

Selenium tetrafluoride

1617

SCl₄

Sulfur tetrachloride

1618

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1619

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1620

HClO₄

perchloric acid

¹A

C_s

1621

CF₃OH

trifluoromethanol

¹A^'

C_s

1622

CH₂ClCCCl

1,3-dichloropropyne

1623

CHCl₂CCH

3,3-dichloropropyne

1624

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1625

CHCl₂CHO

dichloroacetaldehyde

1626

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1627

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1628

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1629

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1630

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1631

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1632

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1633

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1634

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1635

CH₂FCH₂CH₂F

1,3-difluoropropane

1636

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1637

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1638

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1639

XeF₄

Xenon tetrafluoride

1640

C₂H₂N₂O

Furazan

1641

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1642

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1643

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1644

C₆H₄

Benzyne

¹A₁

C_2v

1645

C₆H₅^-

phenyl anion

¹A₁

C_2v

1646

C₆H₆

Prismane

1647

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1648

C₆H₆

Benzvalene

¹A₁

C_2v

1649

C₆H₆

Dewar Benzene

1650

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1651

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1652

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1653

C₆H₈

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

¹A^'

C_2h

1654

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1655

C₆H₈

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

¹A_g

D_2h

1656

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1657

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1658

C₆H₁₀

cyclohexene

¹A

C₂

1659

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1660

C₆H₁₂

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

¹A^'

C_s

1661

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1662

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1663

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1664

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1665

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1666

C₆H₁₂

Cyclohexane

¹A

twist boat

1667

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1668

N₃P₃

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

1669

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1670

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1671

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1672

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1673

B₃N₃H₆

borazine

¹A₁^'

D_3h

1674

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1675

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1676

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1677

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1678

C₂O₄^--

oxalate anion

¹A_g

D_2h

1679

C₂O₄^--

oxalate anion

¹A₁

D_2d

1680

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1681

C₃H₂O₃

vinylene carbonate

1682

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1683

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1684

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1685

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1686

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1687

C₅H₆O

2H-Pyran

1688

C₅H₆O

2-methylfuran

¹A^'

C_s

1689

C₅H₆O

3-Methylfuran

¹A^'

C_s

1690

C₅H₆O

Pentadienal

1691

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1692

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1693

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1694

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1695

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1696

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1697

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1698

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1699

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1700

C₃H₇ONO

Propyl nitrite

¹A

C₁

1701

C₅H₈O

Cyclopentanone

¹A

C₂

1702

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1703

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1704

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1705

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1706

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1707

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1708

C₅H₁₀O

Pentanal

¹A^'

C₁

1709

C₄F₂

difluorobutadiyne

1710

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1711

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1712

C₂ClF₃

Ethene, chlorotrifluoro-

1713

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1714

CFClCClF

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

¹A_G

C_2h

1715

CFClCFCl

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

¹A₁

C_2v

1716

C₂Br₄

tetrabromoethene

1717

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1718

SiF₅^-

silicon pentafluoride anion

1719

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1720

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1721

SF₅

Sulfur pentafluoride

²A₁

C_4v

1722

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1723

BrF₅

bromine pentafluoride

¹A₁

C_4v

1724

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1725

IF₅

pentafluoroiodine

1726

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1727

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1728

CHFClCHClF

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

¹A_G

C_i

1729

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1730

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1731

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1732

CHFClCHFCl

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

¹A

C₂

1733

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1734

CHCl₂CHCl₂

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

1735

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1736

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1737

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1738

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1739

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1740

C₄H₈O₂

Butanoic acid

¹A

C₁

1741

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1742

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1743

C₆H₅CH₃

toluene

¹A^'

C_s

1744

C₇H₈

Norbornadiene

¹A₁

C_2v

1745

C₇H₁₂

Norbornane

¹A₁

C_2v

1746

C₇H₁₄

cycloheptane

¹A

C₂

1747

C₇H₁₆

heptane

¹A₁

C_2v

1748

CH(CN)₃

tricyanomethane

1749

HN=C=C(CN)₂

Dicyanoketenimine

1750

C₆H₁₃N

cyclohexanamine

¹A

C₁

1751

C₆H₁₅N

triethylamine

¹A

C₃

1752

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1753

C₅H₄O₂

furfural

¹A^'

OCCO cis

1754

C₅H₄O₂

furfural

¹A^'

OCCO trans

1755

C₆H₅O

phenoxy radical

²B₁

C_2v

1756

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1757

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1758

C₅H₈O₂

Acetylacetone

¹A

C₂

1759

C₇H₁₀

Norbornene

1760

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1761

C₆H₁₂O

Oxepane

1762

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1763

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1764

F₂CCCF₂

tetrafluoroallene

1765

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1766

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1767

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1768

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1769

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1770

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1771

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1772

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1773

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1774

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1775

C₈H₆

Calicene

¹A₁

C_2v

1776

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1777

C₈H₆

Pentalene

¹A_g

C_2h

1778

C₈H₈

cubane

¹A_1G

O_h

1779

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1780

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1781

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1782

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1783

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1784

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1785

S₄N₄

Tetrasulfur tetranitride

1786

S₈

Octasulfur

¹A₁

D_4d

1787

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1788

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1789

C₅H₉NO₂

Proline

¹A

C₁

1790

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1791

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1792

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1793

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1794

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1795

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1796

CF₂ClCF₂Cl

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

¹A_g

C_2h

1797

CF₂ClCFCl₂

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

¹A

C₁

1798

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1799

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1800

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1801

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1802

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1803

C₆H₄Cl₂

1,4-dichlorobenzene

1804

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1805

C₉H₈

Indene

¹A^'

C_s

1806

C₉H₈

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

¹A₁

D_2d

1807

C₉H₂₀

Nonane

¹A₁

C_2v

1808

C₅H₄N₄

purine

¹A

C_s

1809

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1810

C₆H₅COOH

benzoic acid

¹A^'

C_s

1811

CH₃COC₆H₅

acetophenone

¹A

C₁

1812

C₃Cl₃N₃

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

¹A₁^'

D_3h

1813

C₃F₆

hexafluoropropene

1814

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1815

C₈H₁₈O

1-Octanol

1816

C₁₀H₈

Azulene

¹A₁

C_2v

1817

C₁₀H₈

naphthalene

¹A_g

D_2h

1818

C₁₀H₁₀

bullvalene

1819

C₁₀H₁₆

adamantane

¹A₁

T_d

1820

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1821

C₁₀H₂₂

Decane

¹A_G

C_2h

1822

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1823

C₄F₆

perfluorobutadiene

¹A

C₂

1824

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1825

C₃F₈

perfluoropropane

¹A₁

C_2v

1826

C₁₂H₈

biphenylene

¹A_g

D_2h

1827

C₁₂H₁₀

Heptalene

¹A

C₂

1828

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1829

S₂F₁₀

disulphur decafluoride

1830

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1831

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1832

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1833

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	D₂	Deuterium diatomic	d2
4	HD	Deuterium hydride	hd
5	HeH	Helium hydride	heh
6	Ca	Calcium atom	ca
7	Zn^-	Zinc atom anion	zn-
8	Zn⁺	Zinc atom cation	zn+
9	AlH	aluminum monohydride	alh
10	BH₂	boron dihydride	bh2
11	AlH₂	aluminum dihydride	alh2
12	Ti^-	Titanium atom anion	ti-
13	Ti⁺	Titanium atom cation	ti+
14	NH	Imidogen	nh
15	ND₂	Amidogen-d2	nd2
16	PH₂	Phosphino radical	ph2
17	ND₃	Ammonia-d3	nd3
18	Cr	Chromium atom	cr
19	DO	Hydroxyl-d	od
20	DS	Mercapto-d	ds
21	D₂O	Deuterium oxide	d2o
22	D₂S	Hydrogen sulfide-d2	d2s
23	Mn	Manganese atom	mn
24	I^-	Iodine atom anion	iodine-
25	I⁺	Iodine atom cation	iodine+
26	DCl	Hydrochloric acid-d	dcl
27	HI⁺	Hydrogen iodide cation	hi+
28	H₂I⁺	Iodonium	h2i+
29	Fe	Iron atom	fe
30	Co	Cobalt atom	cobalt
31	Ni	Nickel atom	ni
32	Cu₂	Copper diatomic	cu2
33	Al₂	Aluminum diatomic	al2
34	CH₃SiH₃	methyl silane	ch3sih3
35	CP	Carbon monophosphide	cp
36	SiN	Silicon nitride	sin
37	TiN	Titanium mononitride	tin
38	SbN	Antimony nitride	sbn
39	HCP	Phosphaethyne	hcp
40	HPO	Hydrogen phosphorus oxide	hpo
41	P₂H₄	Diphosphine	p2h4
42	CH₃PH₂	Methyl phosphine	ch3ph2
43	CuO	Copper Monoxide	cuo
44	BeS	beryllium sulfide	bes
45	MgO	magnesium oxide	mgo
46	MgS	magnesium sulfide	mgs
47	AlO	Aluminum monoxide	alo
48	BS	boron sulfide	bs
49	AlS	Aluminum sulfide	als
50	SiO^-	silicon monoxide anion	sio-
51	GeO⁺	Germanium monoxide cation	geo+
52	NaOH	sodium hydroxide	naoh
53	MgOH	magnesium hydroxide	mgoh
54	CaOH	Calcium monohydroxide	caoh
55	CH₃O	Methoxy radical	ch3o
56	CH₃S	thiomethoxy	ch3s
57	H₂ONH₃	Water Ammonia Dimer	h2onh3
58	NaBr	Sodium Bromide	nabr
59	KI	Potassium Iodide	ki
60	BeF	Beryllium monofluoride	bef
61	BeCl	beryllium monochloride	becl
62	MgF	Magnesium monofluoride	mgf
63	CaF	Calcium monofluoride	caf
64	MgCl	magnesium monochloride	mgcl
65	CaCl	calcium monochloride	cacl
66	ZnF^-	Zinc monofluoride anion	znf-
67	ZnF⁺	Zinc monofluoride cation	znf+
68	BCl	boron monochloride	bcl
69	CCl	carbon monochloride	ccl
70	NF	nitrogen fluoride	nf
71	PF	phosphorus monofluoride	pf
72	PCl	phosphorus chloride	pcl
73	SbF	Antimony monofluoride	sbf
74	SbCl	Antimony monochloride	sbcl
75	IO	Iodine monoxide	io
76	DOCl	Hypochlorous acid-d	docl
77	FHF	Hydrogen difluoride	fhf
78	H₂F₂	Hydrogen fluoride dimer	h2f2
79	C₃H₃	Propargyl radical	propargyl
80	CuCN	Copper cyanide	cucn
81	HCNN	diazomethyl radical	hcnn
82	CH₂NN	diazomethane	ch2nn
83	C₂H₅N	Aziridine	c2h5n
84	NH₂BHNH₂	diaminoborane	nh2bhnh2
85	CH₃NHCH₃	Dimethylamine	ch3nhch3
86	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
87	BO₂	Boron dioxide	bo2
88	SiO₂	silicon dioxide	sio2
89	O₃⁺	Ozone cation	o3+
90	CS₂H⁺	Carbon disulfide, protonated	cs2h+
91	HNNO	nitrosoazane	hnno
92	HNO₂⁺	nitrous acid cation	hno2+
93	HCCOH	ethynol	hccoh
94	CH₃CO^-	Acetyl anion	ch3co-
95	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
96	H₂OH₂CO	water formaldehyde dimer	h2oh2co
97	CH₃OCH₃	Dimethyl ether	meome
98	CH₃OHH₂O	methanol water dimer	ch3ohh2o
99	H₂OCH₃OH	water methanol dimer	h2och3oh
100	FCN	Cyanogen fluoride	fcn
101	ClCN	chlorocyanogen	clcn
102	ZnCl₂	Zinc dichloride	zncl2
103	CaF₂	Calcium difluoride	caf2
104	SiCl₂	Dichlorosilylene	sicl2
105	FOO	Dioxygen monofluoride radical	foo
106	ClOO	chloroperoxy radical	cloo
107	ClS₂	Sulfur chloride	cls2
108	NF₂	Difluoroamino radical	nf2
109	F₂O	Difluorine monoxide	f2o
110	Cl₂O	Dichlorine monoxide	cl2o
111	BHF₂	Difluoroborane	bhf2
112	BHCl₂	Borane, dichloro-	bhcl2
113	CH₂CHF⁺	fluoroethene cation	ch2chf+
114	C₂H₃Cl	Ethene, chloro-	ch2chcl
115	C₂H₃Br	vinyl bromide	c2h3br
116	C₂H₅F	fluoroethane	c2h5f
117	CH₃CH₂Cl	Ethyl chloride	c2h5cl
118	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
119	C₂H₅I	Ethyl iodide	c2h5i
120	C₄H₆	Cyclobutene	c822355
121	C₄H₆	Methylenecyclopropane	c6142730
122	CH₂CCHCH₃	1,2-Butadiene	butad12
123	CH₃CCCH₃	2-Butyne	c503173
124	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
125	B(CH₃)₃	trimethylborane	bme3
126	Al(CH₃)₃	trimethyl aluminum	tma
127	C(CH₃)₃	Tert-butyl radical	tbutyl
128	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
129	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
130	CH₃CH(CH₃)CH₃	Isobutane	isobutane
131	SiH(CH₃)₃	trimethylsilane	trimsi
132	P₄	Phosphorus tetramer	p4
133	C₃H₃N	acrylonitrile	ch2chcn
134	C₃H₇N	Cyclopropylamine	cpram
135	C₃H₇N	Azetidine	azet
136	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
137	N(CH₃)₃	Trimethylamine	trimeam
138	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
139	Li₂O₂	dilithium dioxide	li2o2
140	B₂O₂	Diboron dioxide	b2o2
141	NO₃	Nitrogen trioxide	no3
142	HNO₃	Nitric acid	hno3
143	C₂H₂CO	cyclopropenone	c2h2co
144	HCCCHO	2-propynal	hcccho
145	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
146	H₂CS₃	thiocarbonic acid	h2cs3
147	C₂H₃NO	Nitrosoethylene	c2h3no
148	CH₃ONO	Methyl nitrite	ch3ono
149	C₃H₄O	2-Propyn-1-ol	c107197
150	C₃H₄O	Cyclopropanone	cpone
151	C₃H₄O	Methylketene	c6004440
152	NH₂CONH₂⁺	Urea cation	urea+
153	NH₂CSNH₂	Thiourea	thiourea
154	CH₃COOH	Acetic acid	ch3cooh
155	CH₃OCHO	methyl formate	ch3ocho
156	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
157	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
158	HCOOHH₂O	Formic acid water dimer	hcoohh2o
159	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
160	CH₃CONH₂	Acetamide	acetamide
161	C₃H₆O	Propylene oxide	prox
162	CH₃COCH₃	Acetone	acetone
163	C₃H₆S	Thietane	thietane
164	C₃H₆S	Thiirane, methyl-	methiirane
165	C₂H₆O₂	1,2-Ethanediol	ethdiol
166	CH₃SOCH₃	Dimethyl sulfoxide	dmso
167	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
168	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
169	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
170	C₃H₇SH	1-Propanethiol	prsh
171	CH₃CHSHCH₃	2-Propanethiol	isoprsh
172	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
173	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
174	Na₂F₂	Sodium Fluoride Dimer	na2f2
175	Na₂Cl₂	Disodium dichloride	na2cl2
176	C₂F₂	difluoroacetylene	c2f2
177	ClNO₂	Nitryl chloride	clno2
178	N₂F₂	(Z)-Difluorodiazene	n2f2_z
179	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
180	CCl₂O	Phosgene	cl2co
181	AlF₂Cl	Aluminum chloride difluoride	alclf2
182	AlFCl₂	Aluminum dichloride fluoride	alcl2f
183	AlCl₃	Aluminum trichloride	alcl3
184	AlBr₃	Aluminum Bromide	albr3
185	ClO₃	Chlorine trioxide	clo3
186	BrO₃^-	Bromate anion	bro3-
187	CF₃	Trifluoromethyl radical	cf3
188	CCl₃	Trichloromethyl radical	ccl3
189	PF₃	Phosphorus trifluoride	pf3
190	PCl₃	Phosphorus trichloride	pcl3
191	AsBr₃	Arsenic tribromide	asbr3
192	CHCl₃	Chloroform	chcl3
193	SiHCl₃	Trichlorosilane	sihcl3
194	CHCl₂I	dichloroiodomethane	chcl2i
195	CHI₃	Iodoform	chi3
196	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
197	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
198	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
199	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
200	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
201	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
202	CH₃COF	Acetyl fluoride	ch3cof
203	CH₃COCl	Acetyl Chloride	ch3cocl
204	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
205	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
206	CH₂CFCH₃	2-fluoropropene	2fpro
207	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
208	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
209	C₅H₆	3-Penten-1-yne, (E)-	c2004695
210	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
211	C₅H₇	1,3-pentadienyl radical	pdyl
212	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
213	C₅H₈	1,2-Pentadiene	c591957
214	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
215	C₅H₈	1,3-Pentadiene, (E)-	c2004708
216	C₅H₈	2,3-Pentadiene	c591968
217	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
218	C₅H₁₀	1-Butene, 2-methyl-	c563462
219	C₅H₁₀	2-Butene, 2-methyl-	c513359
220	C₅H₁₀	2-Pentene, (E)-	c646048
221	C₅H₁₀	2-Pentene, (Z)-	c627203
222	C₅H₁₀	Cyclopentane	c287923
223	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
224	C₅H₁₂	Butane, 2-methyl-	buta2
225	C₅H₁₂	Pentane	pentane
226	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
227	N₂O₃	Dinitrogen trioxide	n2o3
228	C₃H₃N₂	imidazolyl radical	im
229	C₂H₃N₃	1H-1,2,4-Triazole	c288880
230	C₃H₄N₂	1H-Pyrazole	1hpyraz
231	C₄H₅N	(E)-2-Butenenitrile	c627269
232	C₄H₅N	(Z)-2-Butenenitrile	c1190767
233	C₄H₅N	2H-pyrrole	pyrrole2
234	C₄H₅N	3H-pyrrole	pyrrole3
235	C₄H₅N	Cyclopropanecarbonitrile	c5500210
236	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
237	C₃H₆N₂	3-Aminopropionitrile	c151188
238	C₅H₈	Spiropentane	c157404
239	C₄H₉N	Cyclobutylamine	cbam
240	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
241	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
242	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
243	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
244	CaCO₃	Calcium Carbonate	caco3
245	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
246	H₂SO₄	Sulfuric acid	h2so4
247	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
248	CH₃NO₃	Methyl nitrate	ch3no3
249	C₄H₄O	Furan	furan
250	C₄H₄O⁺	Furan cation	furan+
251	C₄H₄S	Thiophene	furans
252	C₃H₄O₂	β–Propiolactone	beta
253	C₃H₄O₂	2-Propenoic acid	propenoic2
254	CH₂CHCONH₂	Acrylamide	c79061
255	CH₅N₃S	Hydrazinecarbothioamide	c79196
256	C₄H₆O	Furan, 2,3-dihydro-	furan23h
257	CHOCHCHCH₃	2-Butenal	butenal2
258	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
259	C₂H₆N₂O	Urea, methyl-	c598505
260	C₃H₇NO	Propanamide	propanam
261	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
262	C₄H₈O	Furan, tetrahydro-	thf
263	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
264	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
265	CHOCH₂CH₂CH₃	Butanal	butanal
266	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
267	C₃H₈O₂	Methane, dimethoxy-	c109875
268	C₃H₈O₂	Propylene glycol	c57556
269	C₃H₈S₂	1,3-Propanedithiol	c109808
270	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
271	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
272	C₄H₁₀O	Ethoxy ethane	etoet
273	C₄H₁₀O	Propane, 2-methoxy-	c598538
274	C₄H₁₀O⁺	1-Butanol cation	butanol1+
275	C₂H₅SC₂H₅	Diethyl sulfide	etset
276	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
277	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
278	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
279	FNO₃	Fluorine nitrate	fno3
280	ClFO₃	Perchloryl fluoride	clfo3
281	SO₂Cl₂	Sulfuryl chloride	so2cl2
282	F₃NO	Nitrogen trifluoride oxide	f3no
283	F₃PO	Phosphoryl fluoride	pf3o
284	Cl₃PO	Phosphoryl chloride	pcl3o
285	CF₄	Carbon tetrafluoride	cf4
286	SiF₄	Silicon tetrafluoride	sif4
287	CFCl₃	Trichloromonofluoromethane	cfcl3
288	CCl₄	Carbon tetrachloride	ccl4
289	CCl₄⁺	Carbon tetrachloride cation	ccl4+
290	SiCl₄	Silane, tetrachloro-	sicl4
291	CF₃I	trifluoroiodomethane	cf3i
292	CBr₃I	tribromoiododmethane	cbr3i
293	GeBr₄	Germanium tetrabromide	gebr4
294	CHClCCl₂	Trichloroethylene	chclccl2
295	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
296	HSO₃F	Fluorosulfonic acid	hso3f
297	CHClCCHCl	1,3-dichloroallene	chclcchcl
298	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
299	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
300	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
301	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
302	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
303	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
304	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
305	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
306	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
307	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
308	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
309	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
310	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
311	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
312	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
313	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
314	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
315	C₄H₉F	1-fluorobutane	butaf1
316	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
317	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
318	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
319	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
320	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
321	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
322	C₆H₅	phenyl	phenyl
323	C₆H₆	2,4-Hexadiyne	hexadiyne
324	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
325	C₆H₆	Benzene	benzene
326	C₆H₆⁺	Benzene cation	c6h6+
327	C₆H₈	(E)-hexa-1,3,5-triene	c821078
328	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
329	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
330	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
331	C₆H₈	3-Methylenecyclopentene	c930267
332	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
333	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
334	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
335	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
336	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
337	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
338	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
339	C₆H₁₀	1-Hexyne	hexyne1
340	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
341	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
342	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
343	C₆H₁₀	2-Hexyne	c764352
344	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
345	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
346	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
347	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
348	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
349	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
350	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
351	C₆H₁₂	3-methylenepentane	c760214
352	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
353	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
354	C₆H₁₂	Cyclopentane, methyl-	c96377
355	C₆H₁₂	Ethylcyclobutane	c4806615
356	C₆H₁₂	hex-1-ene	hexene1
357	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
358	C₆H₁₄	Hexane	hexane
359	C₆H₁₄	Pentane, 2-methyl-	penta2
360	C₆H₁₄	Pentane, 3-methyl-	penta3
361	C₄N₂	2-Butynedinitrile	c4n2
362	C₃H₃N₃	1,3,5-Triazine	triazine135
363	CH₃N₅	5-Aminotetrazole	c4418615
364	C₄H₄N₂	1,3-Diazine	diazine13
365	C₄H₄N₂	Pyridazine	pyridazine
366	C₄H₄N₂	Succinonitrile	c110612
367	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
368	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
369	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
370	C₅H₅N	E-2,4-pentadienenitrile	bdcn
371	C₅H₅N	Pyridine	pyridine
372	C₆H₆	Fulvene	fulvene
373	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
374	C₅H₇N	(E)-2-Pentenenitrile	c26294984
375	C₅H₇N	(E)-3-Pentenenitrile	c16529661
376	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
377	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
378	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
379	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
380	C₅H₉N	Pentanenitrile	c110598
381	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
382	C₅H₁₁N	Cyclopentanamine	cypentam
383	C₅H₁₁N	Piperidine	piper
384	C₄H₁₂N₂	1,2-Butanediamine	c4426486
385	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
386	Li₂CO₃	Lithium Carbonate	li2co3
387	MgSO₄	Magnesium Sulfate	mgso4
388	C₄H₄O₂	2(5H)-Furanone	furanone
389	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
390	C₂H₄N₂O₂	Oxalamide	oxalamide
391	C₂H₄CO₃	Ethylene carbonate	etco3
392	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
393	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
394	C₂H₄O₄	Formic acid dimer	fadimer
395	C₄H₅NO	3-Methylisoxazole	isox3m
396	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
397	C₄H₅NS	4-Methylthiazole	c693958
398	C₅H₆S	Thiophene, 2-methyl-	c554143
399	C₅H₆S	Thiophene, 3-methyl-	c616444
400	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
401	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
402	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
403	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
404	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
405	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
406	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
407	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
408	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
409	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
410	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
411	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
412	C₄H₇NO	Methacrylamide	c79390
413	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
414	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
415	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
416	CH₃CH(NH₂)COOH	Alanine	alanine
417	CH₃NHCH₂COOH	Sarcosine	sarcosine
418	NH₂CH₂CH₂COOH	β–alanine	betaalanine
419	NH₂COOC₂H₅	Urethane	urethane
420	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
421	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
422	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
423	NH₂CONHC₂H₅	Urea, ethyl-	c625525
424	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
425	C₄H₈O₂	1,4-Dioxane	dioxan14
426	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
427	C₄H₈OS	s-Ethyl thioacetate	c625605
428	C₃H₈O₃	1,2,3-Propanetriol	glycerin
429	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
430	C₄H₉NO	Butanamide	c541355
431	C₄H₉NO	Propanamide, 2-methyl-	c563837
432	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
433	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
434	C₅H₁₀O	2-Pentanone	mpk
435	C₅H₁₀O	Cyclopentanol	c96413
436	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
437	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
438	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
439	C₅H₁₀S	Cyclopentanethiol	c1679078
440	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
441	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
442	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
443	C₄H₁₀O₂	1,3-Butanediol	budiol13
444	C₄H₁₀O₂	1,4-Butanediol	budiol14
445	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
446	C₄H₁₀OS	Diethyl sulfoxide	c70291
447	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
448	C₄H₁₁NO	Diethylhydroxylamine	c3710847
449	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
450	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
451	C₅H₁₂O	1-Pentanol	pentanol1
452	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
453	C₅H₁₂O	2-Pentanol	peol2
454	C₅H₁₂O	3-Pentanol	pentan3ol
455	C₅H₁₂O	Butane, 1-methoxy-	meobu
456	C₅H₁₂O	Propane, 1-ethoxy-	proet
457	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
458	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
459	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
460	C₅H₁₂S	1-Pentanethiol	c110667
461	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
462	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
463	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
464	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
465	C₅H₁₂S	Ethyl propyl sulfide	c4110503
466	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
467	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
468	CF₃CN	Acetonitrile, trifluoro-	cf3cn
469	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
470	B₂F₄	Diboron tetrafluoride	b2f4
471	C₂F₄	Tetrafluoroethylene	c2f4
472	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
473	C₂FCl₃	fluorotrichloroethene	c2fcl3
474	C₂Cl₄	Tetrachloroethylene	c2cl4
475	PF₅	Phosphorus pentafluoride	pf5
476	PCl₅	Phosphorus pentachloride	pcl5
477	SbCl₅	Antimony pentachloride	sbcl5
478	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
479	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
480	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
481	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
482	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
483	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
484	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
485	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
486	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
487	C₆H₅CH₂	benzyl radical	benzyl
488	C₇H₈	cycloheptatriene	cht
489	C₇H₈	Quadricyclane	qucy
490	C₇H₁₆	2-methylhexane	2mhex
491	C₇H₁₆	3-methylhexane	hex3m
492	C₆H₇N	2-Methylpyridine	mp
493	C₆H₅NH₂	aniline	aniline
494	N₂O₅	Dinitrogen pentoxide	n2o5
495	C₄H₂O₃	Maleic Anhydride	malan
496	C₅H₅NO	2(1H)-Pyridinone	c72762006
497	C₅H₅NO	2(3H)-Pyridinone	c9000048
498	C₅H₅NO	2(5H)-Pyridinone	c9000037
499	C₅H₅NO	2-Pyridinol	c109104
500	C₅H₅NO	3(2H)-Pyridinone	c9000004

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Calcium atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH

aluminum monohydride

alh

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Imidogen

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

ND₃

Ammonia-d3

nd3

Chromium atom

Hydroxyl-d

Mercapto-d

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

Manganese atom

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Al₂

Aluminum diatomic

al2

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

SiO^-

silicon monoxide anion

sio-

GeO⁺

Germanium monoxide cation

geo+

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

NaBr

Sodium Bromide

nabr

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

CaF

Calcium monofluoride

caf

MgCl

magnesium monochloride

mgcl

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

CCl

carbon monochloride

ccl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

DOCl

Hypochlorous acid-d

docl

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

C₃H₃

Propargyl radical

propargyl

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₂NN

diazomethane

ch2nn

C₂H₅N

Aziridine

c2h5n

NH₂BHNH₂

diaminoborane

nh2bhnh2

CH₃NHCH₃

Dimethylamine

ch3nhch3

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

BO₂

Boron dioxide

bo2

SiO₂

silicon dioxide

sio2

O₃⁺

Ozone cation

o3+

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

HNO₂⁺

nitrous acid cation

hno2+

HCCOH

ethynol

hccoh

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OCH₃

Dimethyl ether

meome

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

100

FCN

Cyanogen fluoride

fcn

101

ClCN

chlorocyanogen

clcn

102

ZnCl₂

Zinc dichloride

zncl2

103

CaF₂

Calcium difluoride

caf2

104

SiCl₂

Dichlorosilylene

sicl2

105

FOO

Dioxygen monofluoride radical

foo

106

ClOO

chloroperoxy radical

cloo

107

ClS₂

Sulfur chloride

cls2

108

NF₂

Difluoroamino radical

nf2

109

F₂O

Difluorine monoxide

f2o

110

Cl₂O

Dichlorine monoxide

cl2o

111

BHF₂

Difluoroborane

bhf2

112

BHCl₂

Borane, dichloro-

bhcl2

113

CH₂CHF⁺

fluoroethene cation

ch2chf+

114

C₂H₃Cl

Ethene, chloro-

ch2chcl

115

C₂H₃Br

vinyl bromide

c2h3br

116

C₂H₅F

fluoroethane

c2h5f

117

CH₃CH₂Cl

Ethyl chloride

c2h5cl

118

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

119

C₂H₅I

Ethyl iodide

c2h5i

120

C₄H₆

Cyclobutene

c822355

121

C₄H₆

Methylenecyclopropane

c6142730

122

CH₂CCHCH₃

1,2-Butadiene

butad12

123

CH₃CCCH₃

2-Butyne

c503173

124

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

125

B(CH₃)₃

trimethylborane

bme3

126

Al(CH₃)₃

trimethyl aluminum

tma

127

C(CH₃)₃

Tert-butyl radical

tbutyl

128

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

129

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

130

CH₃CH(CH₃)CH₃

Isobutane

isobutane

131

SiH(CH₃)₃

trimethylsilane

trimsi

132

P₄

Phosphorus tetramer

133

C₃H₃N

acrylonitrile

ch2chcn

134

C₃H₇N

Cyclopropylamine

cpram

135

C₃H₇N

Azetidine

azet

136

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

137

N(CH₃)₃

Trimethylamine

trimeam

138

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

139

Li₂O₂

dilithium dioxide

li2o2

140

B₂O₂

Diboron dioxide

b2o2

141

NO₃

Nitrogen trioxide

no3

142

HNO₃

Nitric acid

hno3

143

C₂H₂CO

cyclopropenone

c2h2co

144

HCCCHO

2-propynal

hcccho

145

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

146

H₂CS₃

thiocarbonic acid

h2cs3

147

C₂H₃NO

Nitrosoethylene

c2h3no

148

CH₃ONO

Methyl nitrite

ch3ono

149

C₃H₄O

2-Propyn-1-ol

c107197

150

C₃H₄O

Cyclopropanone

cpone

151

C₃H₄O

Methylketene

c6004440

152

NH₂CONH₂⁺

Urea cation

urea+

153

NH₂CSNH₂

Thiourea

thiourea

154

CH₃COOH

Acetic acid

ch3cooh

155

CH₃OCHO

methyl formate

ch3ocho

156

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

157

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

158

HCOOHH₂O

Formic acid water dimer

hcoohh2o

159

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

160

CH₃CONH₂

Acetamide

acetamide

161

C₃H₆O

Propylene oxide

prox

162

CH₃COCH₃

Acetone

acetone

163

C₃H₆S

Thietane

thietane

164

C₃H₆S

Thiirane, methyl-

methiirane

165

C₂H₆O₂

1,2-Ethanediol

ethdiol

166

CH₃SOCH₃

Dimethyl sulfoxide

dmso

167

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

168

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

169

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

170

C₃H₇SH

1-Propanethiol

prsh

171

CH₃CHSHCH₃

2-Propanethiol

isoprsh

172

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

173

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

174

Na₂F₂

Sodium Fluoride Dimer

na2f2

175

Na₂Cl₂

Disodium dichloride

na2cl2

176

C₂F₂

difluoroacetylene

c2f2

177

ClNO₂

Nitryl chloride

clno2

178

N₂F₂

(Z)-Difluorodiazene

n2f2_z

179

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

180

CCl₂O

Phosgene

cl2co

181

AlF₂Cl

Aluminum chloride difluoride

alclf2

182

AlFCl₂

Aluminum dichloride fluoride

alcl2f

183

AlCl₃

Aluminum trichloride

alcl3

184

AlBr₃

Aluminum Bromide

albr3

185

ClO₃

Chlorine trioxide

clo3

186

BrO₃^-

Bromate anion

bro3-

187

CF₃

Trifluoromethyl radical

cf3

188

CCl₃

Trichloromethyl radical

ccl3

189

PF₃

Phosphorus trifluoride

pf3

190

PCl₃

Phosphorus trichloride

pcl3

191

AsBr₃

Arsenic tribromide

asbr3

192

CHCl₃

Chloroform

chcl3

193

SiHCl₃

Trichlorosilane

sihcl3

194

CHCl₂I

dichloroiodomethane

chcl2i

195

CHI₃

Iodoform

chi3

196

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

197

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

198

CHClCHCl

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

chclchcle

199

CHClCHCl

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

chclchclz

200

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

201

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

202

CH₃COF

Acetyl fluoride

ch3cof

203

CH₃COCl

Acetyl Chloride

ch3cocl

204

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

205

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

206

CH₂CFCH₃

2-fluoropropene

2fpro

207

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

208

C₅H₆

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

c78808

209

C₅H₆

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

c2004695

210

C₅H₆

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

c1574409

211

C₅H₇

1,3-pentadienyl radical

pdyl

212

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

213

C₅H₈

1,2-Pentadiene

c591957

214

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

215

C₅H₈

1,3-Pentadiene, (E)-

c2004708

216

C₅H₈

2,3-Pentadiene

c591968

217

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

218

C₅H₁₀

1-Butene, 2-methyl-

c563462

219

C₅H₁₀

2-Butene, 2-methyl-

c513359

220

C₅H₁₀

2-Pentene, (E)-

c646048

221

C₅H₁₀

2-Pentene, (Z)-

c627203

222

C₅H₁₀

Cyclopentane

c287923

223

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

224

C₅H₁₂

Butane, 2-methyl-

buta2

225

C₅H₁₂

Pentane

pentane

226

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

227

N₂O₃

Dinitrogen trioxide

n2o3

228

C₃H₃N₂

imidazolyl radical

229

C₂H₃N₃

1H-1,2,4-Triazole

c288880

230

C₃H₄N₂

1H-Pyrazole

1hpyraz

231

C₄H₅N

(E)-2-Butenenitrile

c627269

232

C₄H₅N

(Z)-2-Butenenitrile

c1190767

233

C₄H₅N

2H-pyrrole

pyrrole2

234

C₄H₅N

3H-pyrrole

pyrrole3

235

C₄H₅N

Cyclopropanecarbonitrile

c5500210

236

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

237

C₃H₆N₂

3-Aminopropionitrile

c151188

238

C₅H₈

Spiropentane

c157404

239

C₄H₉N

Cyclobutylamine

cbam

240

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

241

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

242

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

243

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

244

CaCO₃

Calcium Carbonate

caco3

245

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

246

H₂SO₄

Sulfuric acid

h2so4

247

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

248

CH₃NO₃

Methyl nitrate

ch3no3

249

C₄H₄O

Furan

furan

250

C₄H₄O⁺

Furan cation

furan+

251

C₄H₄S

Thiophene

furans

252

C₃H₄O₂

β–Propiolactone

beta

253

C₃H₄O₂

2-Propenoic acid

propenoic2

254

CH₂CHCONH₂

Acrylamide

c79061

255

CH₅N₃S

Hydrazinecarbothioamide

c79196

256

C₄H₆O

Furan, 2,3-dihydro-

furan23h

257

CHOCHCHCH₃

2-Butenal

butenal2

258

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

259

C₂H₆N₂O

Urea, methyl-

c598505

260

C₃H₇NO

Propanamide

propanam

261

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

262

C₄H₈O

Furan, tetrahydro-

thf

263

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

264

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

265

CHOCH₂CH₂CH₃

Butanal

butanal

266

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

267

C₃H₈O₂

Methane, dimethoxy-

c109875

268

C₃H₈O₂

Propylene glycol

c57556

269

C₃H₈S₂

1,3-Propanedithiol

c109808

270

C₄H₁₀O

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

butanol2

271

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

272

C₄H₁₀O

Ethoxy ethane

etoet

273

C₄H₁₀O

Propane, 2-methoxy-

c598538

274

C₄H₁₀O⁺

1-Butanol cation

butanol1+

275

C₂H₅SC₂H₅

Diethyl sulfide

etset

276

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

277

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

278

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

279

FNO₃

Fluorine nitrate

fno3

280

ClFO₃

Perchloryl fluoride

clfo3

281

SO₂Cl₂

Sulfuryl chloride

so2cl2

282

F₃NO

Nitrogen trifluoride oxide

f3no

283

F₃PO

Phosphoryl fluoride

pf3o

284

Cl₃PO

Phosphoryl chloride

pcl3o

285

CF₄

Carbon tetrafluoride

cf4

286

SiF₄

Silicon tetrafluoride

sif4

287

CFCl₃

Trichloromonofluoromethane

cfcl3

288

CCl₄

Carbon tetrachloride

ccl4

289

CCl₄⁺

Carbon tetrachloride cation

ccl4+

290

SiCl₄

Silane, tetrachloro-

sicl4

291

CF₃I

trifluoroiodomethane

cf3i

292

CBr₃I

tribromoiododmethane

cbr3i

293

GeBr₄

Germanium tetrabromide

gebr4

294

CHClCCl₂

Trichloroethylene

chclccl2

295

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

296

HSO₃F

Fluorosulfonic acid

hso3f

297

CHClCCHCl

1,3-dichloroallene

chclcchcl

298

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

299

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

300

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

301

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

302

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

303

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

304

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

305

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

306

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

307

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

308

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

309

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

310

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

311

CH₃CClCHCH₃

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

bute2cl2e

312

CH₃CClCHCH₃

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

bute2cl2z

313

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

314

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

315

C₄H₉F

1-fluorobutane

butaf1

316

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

317

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

318

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

319

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

320

C₆H₄

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

c6h4e

321

C₆H₄

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

c6h4z

322

C₆H₅

phenyl

323

C₆H₆

2,4-Hexadiyne

hexadiyne

324

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

325

C₆H₆

Benzene

benzene

326

C₆H₆⁺

Benzene cation

c6h6+

327

C₆H₈

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

c821078

328

C₆H₈

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

hexatri135

329

C₆H₈

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

hetr234c

330

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

331

C₆H₈

3-Methylenecyclopentene

c930267

332

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

333

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

334

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

335

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

336

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

337

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

338

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

339

C₆H₁₀

1-Hexyne

hexyne1

340

C₆H₁₀

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

hexdi24ee

341

C₆H₁₀

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

hexdi24ez

342

C₆H₁₀

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

hexdi24zz

343

C₆H₁₀

2-Hexyne

c764352

344

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

345

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

346

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

347

C₆H₁₂

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

dmcb12t

348

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

349

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

350

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

351

C₆H₁₂

3-methylenepentane

c760214

352

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

353

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

354

C₆H₁₂

Cyclopentane, methyl-

c96377

355

C₆H₁₂

Ethylcyclobutane

c4806615

356

C₆H₁₂

hex-1-ene

hexene1

357

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

358

C₆H₁₄

Hexane

hexane

359

C₆H₁₄

Pentane, 2-methyl-

penta2

360

C₆H₁₄

Pentane, 3-methyl-

penta3

361

C₄N₂

2-Butynedinitrile

c4n2

362

C₃H₃N₃

1,3,5-Triazine

triazine135

363

CH₃N₅

5-Aminotetrazole

c4418615

364

C₄H₄N₂

1,3-Diazine

diazine13

365

C₄H₄N₂

Pyridazine

pyridazine

366

C₄H₄N₂

Succinonitrile

c110612

367

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

368

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

369

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

370

C₅H₅N

E-2,4-pentadienenitrile

bdcn

371

C₅H₅N

Pyridine

pyridine

372

C₆H₆

Fulvene

fulvene

373

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

374

C₅H₇N

(E)-2-Pentenenitrile

c26294984

375

C₅H₇N

(E)-3-Pentenenitrile

c16529661

376

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

377

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

378

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

379

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

380

C₅H₉N

Pentanenitrile

c110598

381

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

382

C₅H₁₁N

Cyclopentanamine

cypentam

383

C₅H₁₁N

Piperidine

piper

384

C₄H₁₂N₂

1,2-Butanediamine

c4426486

385

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

386

Li₂CO₃

Lithium Carbonate

li2co3

387

MgSO₄

Magnesium Sulfate

mgso4

388

C₄H₄O₂

2(5H)-Furanone

furanone

389

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

390

C₂H₄N₂O₂

Oxalamide

oxalamide

391

C₂H₄CO₃

Ethylene carbonate

etco3

392

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

393

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

394

C₂H₄O₄

Formic acid dimer

fadimer

395

C₄H₅NO

3-Methylisoxazole

isox3m

396

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

397

C₄H₅NS

4-Methylthiazole

c693958

398

C₅H₆S

Thiophene, 2-methyl-

c554143

399

C₅H₆S

Thiophene, 3-methyl-

c616444

400

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

401

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

402

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

403

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

404

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

405

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

406

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

407

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

408

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

409

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

410

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

411

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

412

C₄H₇NO

Methacrylamide

c79390

413

C₄H₇NO

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

c1120645

414

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

415

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

416

CH₃CH(NH₂)COOH

Alanine

alanine

417

CH₃NHCH₂COOH

Sarcosine

sarcosine

418

NH₂CH₂CH₂COOH

β–alanine

betaalanine

419

NH₂COOC₂H₅

Urethane

urethane

420

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

421

C₅H₈O

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

c1487156

422

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

423

NH₂CONHC₂H₅

Urea, ethyl-

c625525

424

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

425

C₄H₈O₂

1,4-Dioxane

dioxan14

426

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

427

C₄H₈OS

s-Ethyl thioacetate

c625605

428

C₃H₈O₃

1,2,3-Propanetriol

glycerin

429

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

430

C₄H₉NO

Butanamide

c541355

431

C₄H₉NO

Propanamide, 2-methyl-

c563837

432

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

433

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

434

C₅H₁₀O

2-Pentanone

mpk

435

C₅H₁₀O

Cyclopentanol

c96413

436

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

437

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

438

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

439

C₅H₁₀S

Cyclopentanethiol

c1679078

440

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

441

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

442

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

443

C₄H₁₀O₂

1,3-Butanediol

budiol13

444

C₄H₁₀O₂

1,4-Butanediol

budiol14

445

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

446

C₄H₁₀OS

Diethyl sulfoxide

c70291

447

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

448

C₄H₁₁NO

Diethylhydroxylamine

c3710847

449

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

450

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

451

C₅H₁₂O

1-Pentanol

pentanol1

452

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

453

C₅H₁₂O

2-Pentanol

peol2

454

C₅H₁₂O

3-Pentanol

pentan3ol

455

C₅H₁₂O

Butane, 1-methoxy-

meobu

456

C₅H₁₂O

Propane, 1-ethoxy-

proet

457

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

458

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

459

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

460

C₅H₁₂S

1-Pentanethiol

c110667

461

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

462

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

463

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

464

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

465

C₅H₁₂S

Ethyl propyl sulfide

c4110503

466

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

467

C₅H₁₂S

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

c6163640

468

CF₃CN

Acetonitrile, trifluoro-

cf3cn

469

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

470

B₂F₄

Diboron tetrafluoride

b2f4

471

C₂F₄

Tetrafluoroethylene

c2f4

472

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

473

C₂FCl₃

fluorotrichloroethene

c2fcl3

474

C₂Cl₄

Tetrachloroethylene

c2cl4

475

PF₅

Phosphorus pentafluoride

pf5

476

PCl₅

Phosphorus pentachloride

pcl5

477

SbCl₅

Antimony pentachloride

sbcl5

478

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

479

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

480

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

481

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

482

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

483

C₄H₈Cl₂

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

c2211678

484

C₄H₈Cl₂

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

c4028562

485

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

486

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

487

C₆H₅CH₂

benzyl radical

benzyl

488

C₇H₈

cycloheptatriene

cht

489

C₇H₈

Quadricyclane

qucy

490

C₇H₁₆

2-methylhexane

2mhex

491

C₇H₁₆

3-methylhexane

hex3m

492

C₆H₇N

2-Methylpyridine

493

C₆H₅NH₂

aniline

494

N₂O₅

Dinitrogen pentoxide

n2o5

495

C₄H₂O₃

Maleic Anhydride

malan

496

C₅H₅NO

2(1H)-Pyridinone

c72762006

497

C₅H₅NO

2(3H)-Pyridinone

c9000048

498

C₅H₅NO

2(5H)-Pyridinone

c9000037

499

C₅H₅NO

2-Pyridinol

c109104

500

C₅H₅NO

3(2H)-Pyridinone

c9000004

501

C₅H₅NO

3(4H)-Pyridinone

c9000026

502

C₅H₅NO

3(6H)-Pyridinone

c9000015

503

C₅H₅NO

3-Pyridinol

c109002

504

C₅H₅NO

4(1H)-Pryidinone

c9000060

505

C₅H₅NO

4(3H)-Pryidinone

c9000059

506

C₅H₅NO

4-Pyridinol

c626642

507

C₆H₅OH

phenol

508

C₆H₆O

2,4-Cyclohexadienone

c24599573

509

C₆H₅SH

Benzenethiol

phsh

510

C₄H₈O₂S

Sulfolane

sulfolane

511

CH(C₂H₃)₃

trivinyl methane

tvm

512

C₆H₁₂O

hexanal

c6h12o

513

CF₃COCl

trifluoroacetyl chloride

cf3cocl

514

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

515

CF₃CHCl₂

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

cf3chcl2

516

CHCl₂CClF₂

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

chcl2cclf2

517

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

518

C₆H₅Br

bromobenzene

bzbr

519

C₆H₅CCH

phenylacetylene

phac

520

C₆H₅CHCH₂

Styrene

styrene

521

C₈H₈

cyclooctatetraene

cot

522

C₆H₅CH₂CH₃

Ethylbenzene

etbz

523

CH₃C₆H₄CH₃

meta-xylene

mxylene

524

CH₃C₆H₄CH₃

paraxylene

pxylene

525

C₈H₁₆

cyclooctane

cyclooct

526

C₈H₁₈

Octane

c8h18

527

C₄O₄^--

squarate dianion

c4o4--

528

C₄H₄N₂O₂

Uracil

uracil

529

C₆H₅OCH₃

Anisole

anisole

530

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

531

CF₃CCl₃

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

cf3ccl3

532

C₂F₆

hexafluoroethane

c2f6

533

IF₇

Iodine heptafluoride

if7

534

C₆H₄F₂

metadifluorobenzene

mdfb

535

C₉H₁₂

n-propyl benzene

prbz

536

C(CN)₄

tetracyanomethane

c5n4

537

C₈H₇N

Indole

indole

538

C₆H₅NO₂

Nitrobenzene

c6h5no2

539

Fe(CO)₅

Iron pentacarbonyl

ipc

540

Fe(C₅H₅)₂

ferrocene

fecp2

541

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

542

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

543

C₁₂H₈

Acenaphthylene

acenaph

544

C₁₂H₁₀

biphenyl

545

C₆F₆

hexafluorobenzene

c6f6

546

C₁₃H₁₀

Fluorene

fluorene

547

C₁₄H₁₀

Anthracene

anth

548

C₁₄H₁₀

Phenanthrene

phenanthrene

549

C₁₄H₁₄

Bibenzyl

bibenzyl

550

C₁₆H₁₀

Pyrene

pyrene

551

C₁₈H₁₂

Tetracene

tetracene

552

C₂₄H₁₂

Coronene

coronene

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