CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD /6-31G*

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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	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH^-	sodium hydride anion	²Σ	C_∞v
33	NaH⁺	sodium hydride cation	²Σ	C_∞v
34	KH	Potassium hydride	¹Σ	C_∞v
35	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
36	CuH	Copper monohydride	¹Σ	C_∞v
37	Be	Beryllium atom	¹S	K_h
38	Be^-	Beryllium atom anion	²P	K_h
39	Be⁺	Beryllium atom cation	²S	K_h
40	Mg	Magnesium atom	¹S	K_h
41	Mg^-	Magnesium atom anion	²P	K_h
42	Mg⁺	Magnesium atom cation	²S	K_h
43	Ca	Calcium atom	¹S	K_h
44	Ca^-	Calcium atom anion	²D	K_h
45	Ca⁺	Calcium atom cation	²S	K_h
46	Zn	Zinc atom	¹S	K_h
47	BeH	beryllium monohydride	²Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	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	⁴Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
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	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	BH₃⁺	boron trihydride cation		C_2v
97	AlH₃	aluminum trihydride	¹A₁^'	D_3h
98	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
99	AlH₃^-	aluminum trihydride anion		C_3v
100	AlH₃⁺	aluminum trihydride cation	²E	D_3h
101	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
102	ScH₃	Scandium trihydride	¹A₁^'	D_3h
103	ScH₃	Scandium trihydride	¹A₁	C_3v
104	GaH₃	Gallium trihydride	¹A₁^'	D_3h
105	BH₄	borohydride	²B₂	C_2v
106	BH₄^-	borohydride anion	¹A₁	T_d
107	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
108	C	Carbon atom	³P₀	K_h
109	C	Carbon atom	³P₁	K_h
110	C^-	Carbon atom anion	⁴S	K_h
111	C^-	Carbon atom anion	²D	K_h
112	C⁺	Carbon atom cation	²P	K_h
113	Si	Silicon atom	³P	K_h
114	Si	Silicon atom	¹S	K_h
115	Si^-	Silicon atom anion	⁴S	K_h
116	Si⁺	Silicon atom cation	²P	K_h
117	Ti	Titanium atom	³F	K_h
118	Ge	Germanium atom	³P	K_h
119	Ge^-	Germanium anion	⁴S	K_h
120	Ge⁺	Germanium cation	²P	K_h
121	CH	Methylidyne	²Π_1/2	C_∞v
122	CH	Methylidyne	⁴Σ^-	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂^-	methylene anion	²B₁	C_2v
132	CH₂⁺	methylene cation	²A₁	C_2v
133	CH₂⁺	methylene cation	²Π	D_∞h
134	SiH₂	silicon dihydride	¹A₁	C_2v
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄	Methane	¹A₁	T_d
152	CH₄^-	Methane anion	²A₁	T_d
153	CH₄^-	Methane anion	²A₁	C_3v
154	CH₄⁺	Methane cation	²T₂	T_d
155	CH₄⁺	Methane cation	²B₂	D_2d
156	CHD₃	methane-d3	¹A₁	C_3v
157	SiH₂D₂	silane-d2
158	SiH₄	Silane	¹A₁	T_d
159	GeH₄	Germane	¹A₁	T_d
160	SiH₅⁺	Silane, protonated
161	N	Nitrogen atom	⁴S	K_h
162	N^-	Nitrogen atom anion	³S	K_h
163	N⁺	Nitrogen atom cation	³P	K_h
164	P	Phosphorus atom	⁴S	K_h
165	P^-	Phosphorus atom anion	³P	K_h
166	P⁺	Phosphorus atom cation	³P	K_h
167	V	Vanadium atom	⁴F	K_h
168	V⁺	Vanadium atom cation	⁵D	K_h
169	As	Arsenic atomic	⁴S	K_h
170	As^-	Arsenic anion	³P	K_h
171	As⁺	Arsenic cation	³P	K_h
172	NH	Imidogen	³Σ^-	C_∞v
173	NH	Imidogen	¹Σ⁺	C_∞v
174	NH⁺	imidogen cation	²Π	C_∞v
175	PH	phosphorus monohydride	³Σ^-	C_∞v
176	PH	phosphorus monohydride	¹Δ	C_∞v
177	PH^-	phosphorus monohydride anion	²Π	C_∞v
178	PH⁺	phosphorus monohydride cation	²Π	C_∞v
179	AsH	Arsenic monohydride	³Σ	C_∞v
180	AsH	Arsenic monohydride	¹Σ	C_∞v
181	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
182	ND₂	Amidogen-d2	²B₁	C_2v
183	NH₂	Amino radical	²B₁	C_2v
184	NH₂^-	amino anion	¹A₁	C_2v
185	NH₂⁺	Amino cation	³B₁	C_2v
186	NH₂⁺	Amino cation	¹A₁	C_2v
187	PH₂	Phosphino radical	²B₁	C_2v
188	PH₂^-	Phosphino anion	¹A₁	C_2v
189	PH₂⁺	Phosphino cation	¹A₁	C_2v
190	AsH₂	Arsenic dihydride	²A₁	C_2v
191	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
192	ND₃	Ammonia-d3	¹A₁	C_3v
193	NH₃	Ammonia	¹A₁	C_3v
194	NH₃^-	Ammonia anion	²A₁	C_3v
195	NH₃⁺	ammonia cation	²A₂^"	D_3h
196	PH₃	Phosphine	¹A₁	C_3v
197	PH₃⁺	Phosphine cation	²A₁	C_3v
198	AsH₃	Arsine	¹A₁	C_3v
199	AsH₃⁺	Arsine cation	²A₁	C_3v
200	AsH₄⁺	Arsonium
201	NH₄	Ammonium radical
202	NH₄⁺	ammonium cation	¹A₁	T_d
203	PH₄	Phosphoranyl radical
204	PH₄⁺	phosphonium cation
205	O	Oxygen atom	³S	K_h
206	O^-	Oxygen atom anion	²P	K_h
207	O⁺	Oxygen atom cation	⁴S	K_h
208	S	Sulfur atom	³P	K_h
209	S	Sulfur atom
210	S^-	Sulfur atom anion	²P	K_h
211	S⁺	Sulfur atom cation	⁴S	K_h
212	Se	Selenium atom	³P	K_h
213	Se^-	Selenium atom anion	²P	K_h
214	Se⁺	Selenium atom cation	⁴S	K_h
215	DO	Hydroxyl-d	²Π	C_∞v
216	OH	Hydroxyl radical	²Π	C_∞v
217	OH^-	hydroxide anion	¹Σ	C_∞v
218	OH⁺	hydoxyl cation	³Σ	C_∞v
219	DS	Mercapto-d	²Π	C_∞v
220	HS	Mercapto radical	²Π	C_∞v
221	HS^-	mercapto anion	¹Σ	C_∞v
222	HS⁺	sulfur monohydride cation	³Σ	C_∞v
223	CrH	Chromium hydride	⁶Σ	C_∞v
224	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
225	HSe	Selenium monohydride	²Π	C_∞v
226	HSe^-	selenium monohydride anion	¹Σ	C_∞v
227	HSe⁺	selenium monohydride cation	³Σ	C_∞v
228	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
229	D₂O	Deuterium oxide	¹A₁	C_2v
230	H₂O	Water	¹A₁	C_2v
231	H₂O^-	water anion	²A₁	C_2v
232	H₂O^-	water anion	²A^'	C_s
233	H₂O⁺	water cation	²B₁	C_2v
234	HDO	Water-d1	¹A₁	C_2v
235	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
236	H₂S	Hydrogen sulfide	¹A₁	C_2v
237	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
238	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
239	H₂Se	Hydrogen selenide	¹A₁	C_2v
240	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
241	H₃O⁺	hydronium cation	¹A₁	C_3v
242	H₃S⁺	Sulfonium cation	¹A₁	C_3v
243	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
244	F	Fluorine atom	²P	K_h
245	F^-	Fluorine atom anion	¹S	K_h
246	F⁺	Fluorine atom cation	³S	K_h
247	F⁺	Fluorine atom cation	¹D	K_h
248	Cl	Chlorine atom	²P	K_h
249	Cl^-	Chlorine atom anion	¹S	K_h
250	Cl⁺	Chlorine atom cation	³P	K_h
251	Cl⁺	Chlorine atom cation	¹D	K_h
252	Br	Bromine atom	²P	K_h
253	Br^-	Bromine atom anion	¹S	K_h
254	Br⁺	Bromine atom cation	³P	K_h
255	DF	Hydrofluoric acid-d	¹Σ	C_∞v
256	HF	Hydrogen fluoride	¹Σ	C_∞v
257	HF^-	hydrogen fluoride anion	²Σ	C_∞v
258	HF⁺	hydrogen fluoride cation	²Π	C_∞v
259	DCl	Hydrochloric acid-d	¹Σ	C_∞v
260	HCl	Hydrogen chloride	¹Σ	C_∞v
261	HCl^-	hydrogen chloride anion	²Σ	C_∞v
262	HCl⁺	hydrogen chloride cation	²Π	C_∞v
263	HBr	hydrogen bromide	¹Σ	C_∞v
264	HBr^-	hydrogen bromide anion	²Σ	C_∞v
265	HBr⁺	hydrogen bromide cation	²Π	C_∞v
266	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
267	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
268	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
269	Ne	Neon atom	¹S	K_h
270	Ne	Neon atom
271	Ne^-	Neon atom anion	²S	K_h
272	Ne⁺	Neon atom cation	²P	K_h
273	Ar	Argon atom	¹S	K_h
274	Ar^-	Argon atom anion	²S	K_h
275	Ar⁺	Argon atom cation	²P	K_h
276	Kr	Krypton atom	¹S	K_h
277	Kr⁺	Krypton cation	²P	K_h
278	HeLi⁺	Helium Lithium cation
279	ArH⁺	Argon hydride cation	¹Σ	C_∞v
280	KrH⁺	Protonated Krypton	¹Σ	C_∞v
281	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
282	Li₂	Lithium diatomic	¹Σ_g	D_∞v
283	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
284	NaLi	lithium sodium	¹Σ	C_∞v
285	NaLi^-	lithium sodium anion	²Σ	C_∞v
286	NaLi⁺	lithium sodium cation	²Σ	C_∞v
287	LiK	Lithium Potassium	¹Σ	C_∞v
288	Na₂	Sodium diatomic	¹Σ_g	D_∞h
289	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
290	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
291	NaK	Sodium Potassium	¹Σ	C_∞v
292	NaK⁺	Sodium Potassium diatomic cation		1
293	K₂	Potassium diatomic	¹Σ_g	D_∞h
294	LiBe	Lithium Beryllium	²Σ	C_∞v
295	LiMg	Lithium magnesium	²Σ	C_∞v
296	NaBe	Sodium Beryllium	²Σ	C_∞v
297	NaMg	Sodium Magnesium	²Σ	C_∞v
298	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
299	Be₂	Beryllium diatomic	³Π_g	D_∞h
300	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
301	BeMg	Beryllium Magnesium	¹Σ	C_∞v
302	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
303	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
304	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
305	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
306	LiB	Lithium boride	³Π	C_∞v
307	LiAl	Lithium Aluminum
308	NaAl	Sodium aluminum	¹Σ	C_∞v
309	BeB	Beryllium monoboride	²Π	C_∞v
310	B₂	Boron diatomic	³Σ_g	D_∞h
311	B₂	Boron diatomic	¹Σ_g	D_∞h
312	B₂	Boron diatomic	⁵Σ_u	D_∞h
313	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
314	B₂⁺	Boron diatomic cation	²Π	D_∞h
315	BAl	Boron Aluminum	³Σ	C_∞v
316	Al₂	Aluminum diatomic	³Σ_g	D_∞h
317	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
318	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
319	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
320	BGa	Boron Gallium	³Σ	C_∞v
321	AlGa	Aluminum Gallium	³Σ	C_∞v
322	AlGa	Aluminum Gallium	¹Σ	C_∞v
323	Ga₂	Gallium diatomic	³P_iu
324	HBBH	Diborane(2)	³Σ_G	D_∞h
325	LiBH₄	Lithium borohydride	¹A₁	C_3v
326	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
327	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
328	B₂H₆	Diborane	¹A_g	D_2h
329	B₂H₆⁺	Diborane cation
330	Al₂H₆	dialane	¹A_G	D_2h
331	Ga₂H₆	digallane	¹A_G	D_2h
332	LiC	Lithium Carbide	⁴Σ	C_∞v
333	BeC	Beryllium Carbide	³Σ^-	C_∞v
334	BeC	Beryllium Carbide
335	CaC	Calcium monocarbide
336	BC	boron monocarbide	⁴Σ^-	C_∞v
337	BC^-	boron monocarbide anion	³Π_u	C_∞v
338	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
339	BC⁺	boron monocarbide cation	³Σ	C_∞v
340	BC⁺	boron monocarbide cation	¹Σ	C_∞v
341	AlC	Aluminum carbide	⁴Σ	C_∞v
342	BSi	Boron silicide	⁴Σ	C_∞v
343	BSi	Boron silicide	²Σ	C_∞v
344	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
345	C₂	Carbon diatomic	³Π_u	D_∞h
346	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
347	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
348	C₂⁺	carbon diatomic cation	²Π	D_∞h
349	SiC	silicon monocarbide	³Σ	C_∞v
350	SiC	silicon monocarbide	¹Σ	C_∞v
351	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
352	SiC⁺	silicon monocarbide cation	²Π	C_∞v
353	Si₂	Silicon diatomic	³Σ_g	D_∞h
354	Si₂	Silicon diatomic	¹Σ_g	D_∞h
355	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
356	Si₂⁺	silcon diatomic cation	²Π	D_∞h
357	GeC	Germanium monocarbide	¹Σ	C_∞v
358	GeC	Germanium monocarbide
359	SiGe	Silicon Germanium
360	Ge₂	Germanium diatomic	³Σ_g	D_∞h
361	C₂H	Ethynyl radical	²Σ	C_∞v
362	C₂H^-	Ethynyl anion	¹Σ	C_∞v
363	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
364	ZnCH₂	Zinc methylene	³B₁	C_2v
365	ZnCH₂	Zinc methylene	¹A^'	C_s
366	C₂H₂	Acetylene	¹Σ_g	D_∞h
367	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
368	C₂H₂⁺	acetylene cation
369	CCH₂	vinylidene	¹A₁	C_2v
370	CCH₂	vinylidene	³B₂	C_2v
371	H₂CC^-	vinylidene anion
372	HCCH^-	acetylene anion
373	HCCH^-	acetylene anion
374	Si₂H₂	disilyne
375	Si₂H₂	disilyne
376	Si₂H₂	disilyne
377	Si₂H₂	disilyne
378	CH₃Li	methyl lithium	¹A₁	C_3v
379	CuCH₃	monomethyl copper	¹A₁	C_3v
380	CH₂BH	methyleneborane	¹A₁	C_2v
381	C₂H₃	vinyl	²A^'	C_s
382	C₂H₃^-	vinyl anion	¹A^'	C_s
383	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
384	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
385	C₂H₄	Ethylene	¹A_g	D_2h
386	C₂H₄^-	Ethylene anion	²A_g	C_2h
387	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
388	C₂H₄⁺	Ethylene cation	²B₃	D₂
389	CH₃CH	methylmethylene	³A^"	C_s
390	CH₂SiH₂	silaethylene	¹A₁	C_2v
391	Si₂H₄	Disilene
392	Si₂H₄	Disilene
393	Si₂H₄	Disilene
394	CH₃BH₂	methylborane	¹A^'	C_s
395	C₂H₅	Ethyl radical	²A^'	C_s
396	C₂H₅^-	Ethyl anion	¹A^'	C_s
397	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
398	C₂H₆	Ethane	¹A_1g	D_3d
399	C₂H₆	Ethane	¹A₁^'	D_3h
400	C₂H₆⁺	ethane cation	²B_g	C_2h
401	C₂H₆⁺	ethane cation	²A_g	C_i
402	CH₃SiH₃	methyl silane	¹A₁	C₃
403	Si₂H₆	disilane	¹E_u	D_3d
404	GeH₃CH₃	methyl germane	¹A₁	C_3v
405	C₂H₇⁺	Ethane, protonated	¹A	C₂
406	LiN	Lithium Nitride	³Σ	C_∞v
407	LiN	Lithium Nitride	¹Σ	C_∞v
408	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
409	LiP	Lithium monophosphide
410	LiP	Lithium monophosphide
411	BeN	Beryllium mononitride	⁴Σ	C_∞v
412	BeN	Beryllium mononitride	²Π	C_∞v
413	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
414	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
415	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
416	MgN	Magnesium Nitride
417	MgN	Magnesium Nitride
418	BN^-	boron nitride anion	²Σ	C_∞v
419	AlN⁺	aluminum mononitride cation	²Π	C_∞v
420	BP	Boron monophosphide	³Π	C_∞v
421	BP	Boron monophosphide	¹Σ	C_∞v
422	AlP	Aluminum monophosphide	³Σ	C_∞v
423	AlP	Aluminum monophosphide	³Π	C_∞v
424	AlP	Aluminum monophosphide	¹Σ	C_∞v
425	GaN	Gallium mononitride	³Π	C_∞v
426	GaN	Gallium mononitride	¹Σ	C_∞v
427	GaP	Gallium monophosphide	³Σ	C_∞v
428	GaP	Gallium monophosphide	¹Σ	C_∞v
429	GaAs	Gallium arsenide	³Π
430	GaAs	Gallium arsenide	¹Σ
431	BN	boron nitride	³Π	C_∞v
432	BN	boron nitride	¹Σ	C_∞v
433	AlN	Aluminum nitride	³Π_i	C_∞v
434	AlN	Aluminum nitride	¹Σ	C_∞v
435	CN	Cyano radical	²Σ	C_∞v
436	CN^-	cyanide anion	¹Σ	C_∞v
437	CN⁺	Cyano cation	¹Σ	C_∞v
438	CP	Carbon monophosphide	²Σ	C_∞v
439	CP^-	carbon monophosphide anion	¹Σ	C_∞v
440	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
441	SiN	Silicon nitride	²Σ	C_∞v
442	SiN^-	silicon mononitride anion	¹Σ	C_∞v
443	SiN⁺	silicon mononitride cation	³Π	C_∞v
444	SiP	Silicon monophosphide	²Π	C_∞v
445	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
446	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
447	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
448	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
449	N₂	Nitrogen diatomic
450	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
451	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
452	PN	Phosphorus mononitride	¹Σ	C_∞v
453	PN^-	phosphorus nitride anion	²Π	C_∞v
454	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
455	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
456	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
457	AsN	Arsenic mononitride	¹Σ	C_∞v
458	AsP	Arsenic monophosphide	¹Σ	C_∞v
459	As₂	Arsenic diatomic	¹Σ_g	D_∞h
460	HNC	hydrogen isocyanide	¹Σ	C_∞v
461	HCN	Hydrogen cyanide	¹Σ	C_∞v
462	HCN^-	Hydrogen cyanide anion	²A^'	C_s
463	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
464	HNC⁺	hydrogen isocyanide cation
465	HCP	Phosphaethyne	¹Σ	C_∞v
466	HCP⁺	Phosphaethyne cation
467	NNH	Dinitrogen monohydride	²A^'	C_s
468	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
469	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
470	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
471	LiNH₂	lithium amide
472	HBNH	Boranimine	¹Σ	C_∞v
473	CNH₂	Aminomethylidyne radical	²B₂	C_2v
474	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
475	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
476	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
477	HCNH	methyleneazane	²A^'	CS cis
478	HCNH	methyleneazane	²A^'	CS trans
479	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
480	H₂NN	Isodiazene
481	N₂H₂	(E)-diazene	¹A_g	C_2h
482	N₂H₂	(Z)-Diazene	¹A₁	C_2v
483	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
484	CH₂NH	Methanimine	¹A^'	C_s
485	CH₂NH⁺	Methanimine cation
486	CHNH₂	aminomethylene
487	CHNH₂⁺	Aminocarbene cation
488	CH₂PH	Phosphaethene	¹A^'	C_s
489	BH₂NH₂	Boranamine
490	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
491	N₂H₄	Hydrazine	¹A	C₂
492	N₂H₄⁺	hydrazine cation	²A_G	C_2h
493	P₂H₄	Diphosphine	¹A	C₂
494	CH₃NH₂	methyl amine	¹A^'	C_s
495	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
496	CH₃PH₂	Methyl phosphine	¹A^'	C_s
497	SiH₃NH₂	Silane, amino
498	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
499	BH₃PH₃	borane phosphine
500	BH₃NH₃	borane ammonia	¹A₁	C_3v

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

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_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 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

Calcium atom

¹S

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⁺

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, 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

⁴Σ

C_∞v

AlH

aluminum monohydride

¹Σ

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

²A₁

C_2v

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

²A₁

C_2v

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

100

AlH₃⁺

aluminum trihydride cation

²E

D_3h

101

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

102

ScH₃

Scandium trihydride

¹A₁^'

D_3h

103

ScH₃

Scandium trihydride

¹A₁

C_3v

104

GaH₃

Gallium trihydride

¹A₁^'

D_3h

105

BH₄

borohydride

²B₂

C_2v

106

BH₄^-

borohydride anion

¹A₁

T_d

107

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

108

Carbon atom

³P₀

K_h

109

Carbon atom

³P₁

K_h

110

C^-

Carbon atom anion

⁴S

K_h

111

C^-

Carbon atom anion

²D

K_h

112

C⁺

Carbon atom cation

²P

K_h

113

Silicon atom

³P

K_h

114

Silicon atom

¹S

K_h

115

Si^-

Silicon atom anion

⁴S

K_h

116

Si⁺

Silicon atom cation

²P

K_h

117

Titanium atom

³F

K_h

118

Germanium atom

³P

K_h

119

Ge^-

Germanium anion

⁴S

K_h

120

Ge⁺

Germanium cation

²P

K_h

121

Methylidyne

²Π_1/2

C_∞v

122

Methylidyne

⁴Σ^-

C_∞v

123

SiH

Silylidyne

²Π

C_∞v

124

SiH^-

silicon monohydride anion

³Σ

C_∞v

125

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

126

GeH

germylidene

²Π

C_∞v

127

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

128

CH₂

Methylene

³B₁

C_2v

129

CH₂

Methylene

³Σ_G

D_∞h

130

CH₂

Methylene

¹A₁

C_2v

131

CH₂^-

methylene anion

²B₁

C_2v

132

CH₂⁺

methylene cation

²A₁

C_2v

133

CH₂⁺

methylene cation

²Π

D_∞h

134

SiH₂

silicon dihydride

¹A₁

C_2v

135

SiH₂

silicon dihydride

³B₁

C_2v

136

SiH₂^-

silicon dihydride anion

²B₁

C_2v

137

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

138

GeH₂

germylene

¹A₁

C_2v

139

GeH₂^-

germylene anion

²B₁

C_2v

140

CH₃

Methyl radical

²A₁

D_3h

141

CH₃^-

methyl anion

¹A₁

C_3v

142

CH₃⁺

methyl cation

¹A₁^'

D_3h

143

SiH₃

Silyl radical

²A₁

C_3v

144

SiH₃^-

Silyl anion

¹A₁

C_3v

145

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

146

GeH₃

Germyl radical

²A₁

C_3v

147

GeH₃⁺

germyl cation

¹A₁^'

D_3h

148

CD₄

methane-d4

¹A₁

T_d

149

CH₂D₂

methane-d2

¹A₁

C_2v

150

CH₃D

methane-d

¹A₁

C_3v

151

CH₄

Methane

¹A₁

T_d

152

CH₄^-

Methane anion

²A₁

T_d

153

CH₄^-

Methane anion

²A₁

C_3v

154

CH₄⁺

Methane cation

²T₂

T_d

155

CH₄⁺

Methane cation

²B₂

D_2d

156

CHD₃

methane-d3

¹A₁

C_3v

157

SiH₂D₂

silane-d2

158

SiH₄

Silane

¹A₁

T_d

159

GeH₄

Germane

¹A₁

T_d

160

SiH₅⁺

Silane, protonated

161

Nitrogen atom

⁴S

K_h

162

N^-

Nitrogen atom anion

³S

K_h

163

N⁺

Nitrogen atom cation

³P

K_h

164

Phosphorus atom

⁴S

K_h

165

P^-

Phosphorus atom anion

³P

K_h

166

P⁺

Phosphorus atom cation

³P

K_h

167

Vanadium atom

⁴F

K_h

168

V⁺

Vanadium atom cation

⁵D

K_h

169

Arsenic atomic

⁴S

K_h

170

As^-

Arsenic anion

³P

K_h

171

As⁺

Arsenic cation

³P

K_h

172

Imidogen

³Σ^-

C_∞v

173

Imidogen

¹Σ⁺

C_∞v

174

NH⁺

imidogen cation

²Π

C_∞v

175

phosphorus monohydride

³Σ^-

C_∞v

176

phosphorus monohydride

¹Δ

C_∞v

177

PH^-

phosphorus monohydride anion

²Π

C_∞v

178

PH⁺

phosphorus monohydride cation

²Π

C_∞v

179

AsH

Arsenic monohydride

³Σ

C_∞v

180

AsH

Arsenic monohydride

¹Σ

C_∞v

181

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

182

ND₂

Amidogen-d2

²B₁

C_2v

183

NH₂

Amino radical

²B₁

C_2v

184

NH₂^-

amino anion

¹A₁

C_2v

185

NH₂⁺

Amino cation

³B₁

C_2v

186

NH₂⁺

Amino cation

¹A₁

C_2v

187

PH₂

Phosphino radical

²B₁

C_2v

188

PH₂^-

Phosphino anion

¹A₁

C_2v

189

PH₂⁺

Phosphino cation

¹A₁

C_2v

190

AsH₂

Arsenic dihydride

²A₁

C_2v

191

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

192

ND₃

Ammonia-d3

¹A₁

C_3v

193

NH₃

Ammonia

¹A₁

C_3v

194

NH₃^-

Ammonia anion

²A₁

C_3v

195

NH₃⁺

ammonia cation

²A₂^"

D_3h

196

PH₃

Phosphine

¹A₁

C_3v

197

PH₃⁺

Phosphine cation

²A₁

C_3v

198

AsH₃

Arsine

¹A₁

C_3v

199

AsH₃⁺

Arsine cation

²A₁

C_3v

200

AsH₄⁺

Arsonium

201

NH₄

Ammonium radical

202

NH₄⁺

ammonium cation

¹A₁

T_d

203

PH₄

Phosphoranyl radical

204

PH₄⁺

phosphonium cation

205

Oxygen atom

³S

K_h

206

O^-

Oxygen atom anion

²P

K_h

207

O⁺

Oxygen atom cation

⁴S

K_h

208

Sulfur atom

³P

K_h

209

Sulfur atom

210

S^-

Sulfur atom anion

²P

K_h

211

S⁺

Sulfur atom cation

⁴S

K_h

212

Selenium atom

³P

K_h

213

Se^-

Selenium atom anion

²P

K_h

214

Se⁺

Selenium atom cation

⁴S

K_h

215

Hydroxyl-d

²Π

C_∞v

216

Hydroxyl radical

²Π

C_∞v

217

OH^-

hydroxide anion

¹Σ

C_∞v

218

OH⁺

hydoxyl cation

³Σ

C_∞v

219

Mercapto-d

²Π

C_∞v

220

Mercapto radical

²Π

C_∞v

221

HS^-

mercapto anion

¹Σ

C_∞v

222

HS⁺

sulfur monohydride cation

³Σ

C_∞v

223

CrH

Chromium hydride

⁶Σ

C_∞v

224

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

225

HSe

Selenium monohydride

²Π

C_∞v

226

HSe^-

selenium monohydride anion

¹Σ

C_∞v

227

HSe⁺

selenium monohydride cation

³Σ

C_∞v

228

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

229

D₂O

Deuterium oxide

¹A₁

C_2v

230

H₂O

Water

¹A₁

C_2v

231

H₂O^-

water anion

²A₁

C_2v

232

H₂O^-

water anion

²A^'

C_s

233

H₂O⁺

water cation

²B₁

C_2v

234

HDO

Water-d1

¹A₁

C_2v

235

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

236

H₂S

Hydrogen sulfide

¹A₁

C_2v

237

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

238

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

239

H₂Se

Hydrogen selenide

¹A₁

C_2v

240

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

241

H₃O⁺

hydronium cation

¹A₁

C_3v

242

H₃S⁺

Sulfonium cation

¹A₁

C_3v

243

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

244

Fluorine atom

²P

K_h

245

F^-

Fluorine atom anion

¹S

K_h

246

F⁺

Fluorine atom cation

³S

K_h

247

F⁺

Fluorine atom cation

¹D

K_h

248

Chlorine atom

²P

K_h

249

Cl^-

Chlorine atom anion

¹S

K_h

250

Cl⁺

Chlorine atom cation

³P

K_h

251

Cl⁺

Chlorine atom cation

¹D

K_h

252

Bromine atom

²P

K_h

253

Br^-

Bromine atom anion

¹S

K_h

254

Br⁺

Bromine atom cation

³P

K_h

255

Hydrofluoric acid-d

¹Σ

C_∞v

256

Hydrogen fluoride

¹Σ

C_∞v

257

HF^-

hydrogen fluoride anion

²Σ

C_∞v

258

HF⁺

hydrogen fluoride cation

²Π

C_∞v

259

DCl

Hydrochloric acid-d

¹Σ

C_∞v

260

HCl

Hydrogen chloride

¹Σ

C_∞v

261

HCl^-

hydrogen chloride anion

²Σ

C_∞v

262

HCl⁺

hydrogen chloride cation

²Π

C_∞v

263

HBr

hydrogen bromide

¹Σ

C_∞v

264

HBr^-

hydrogen bromide anion

²Σ

C_∞v

265

HBr⁺

hydrogen bromide cation

²Π

C_∞v

266

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

267

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

268

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

269

Neon atom

¹S

K_h

270

Neon atom

271

Ne^-

Neon atom anion

²S

K_h

272

Ne⁺

Neon atom cation

²P

K_h

273

Argon atom

¹S

K_h

274

Ar^-

Argon atom anion

²S

K_h

275

Ar⁺

Argon atom cation

²P

K_h

276

Krypton atom

¹S

K_h

277

Kr⁺

Krypton cation

²P

K_h

278

HeLi⁺

Helium Lithium cation

279

ArH⁺

Argon hydride cation

¹Σ

C_∞v

280

KrH⁺

Protonated Krypton

¹Σ

C_∞v

281

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

282

Li₂

Lithium diatomic

¹Σ_g

D_∞v

283

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

284

NaLi

lithium sodium

¹Σ

C_∞v

285

NaLi^-

lithium sodium anion

²Σ

C_∞v

286

NaLi⁺

lithium sodium cation

²Σ

C_∞v

287

LiK

Lithium Potassium

¹Σ

C_∞v

288

Na₂

Sodium diatomic

¹Σ_g

D_∞h

289

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

290

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

291

NaK

Sodium Potassium

¹Σ

C_∞v

292

NaK⁺

Sodium Potassium diatomic cation

293

K₂

Potassium diatomic

¹Σ_g

D_∞h

294

LiBe

Lithium Beryllium

²Σ

C_∞v

295

LiMg

Lithium magnesium

²Σ

C_∞v

296

NaBe

Sodium Beryllium

²Σ

C_∞v

297

NaMg

Sodium Magnesium

²Σ

C_∞v

298

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

299

Be₂

Beryllium diatomic

³Π_g

D_∞h

300

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

301

BeMg

Beryllium Magnesium

¹Σ

C_∞v

302

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

303

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

304

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

305

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

306

LiB

Lithium boride

³Π

C_∞v

307

LiAl

Lithium Aluminum

308

NaAl

Sodium aluminum

¹Σ

C_∞v

309

BeB

Beryllium monoboride

²Π

C_∞v

310

B₂

Boron diatomic

³Σ_g

D_∞h

311

B₂

Boron diatomic

¹Σ_g

D_∞h

312

B₂

Boron diatomic

⁵Σ_u

D_∞h

313

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

314

B₂⁺

Boron diatomic cation

²Π

D_∞h

315

BAl

Boron Aluminum

³Σ

C_∞v

316

Al₂

Aluminum diatomic

³Σ_g

D_∞h

317

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

318

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

319

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

320

BGa

Boron Gallium

³Σ

C_∞v

321

AlGa

Aluminum Gallium

³Σ

C_∞v

322

AlGa

Aluminum Gallium

¹Σ

C_∞v

323

Ga₂

Gallium diatomic

³P_iu

324

HBBH

Diborane(2)

³Σ_G

D_∞h

325

LiBH₄

Lithium borohydride

¹A₁

C_3v

326

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

327

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

328

B₂H₆

Diborane

¹A_g

D_2h

329

B₂H₆⁺

Diborane cation

330

Al₂H₆

dialane

¹A_G

D_2h

331

Ga₂H₆

digallane

¹A_G

D_2h

332

LiC

Lithium Carbide

⁴Σ

C_∞v

333

BeC

Beryllium Carbide

³Σ^-

C_∞v

334

BeC

Beryllium Carbide

335

CaC

Calcium monocarbide

336

boron monocarbide

⁴Σ^-

C_∞v

337

BC^-

boron monocarbide anion

³Π_u

C_∞v

338

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

339

BC⁺

boron monocarbide cation

³Σ

C_∞v

340

BC⁺

boron monocarbide cation

¹Σ

C_∞v

341

AlC

Aluminum carbide

⁴Σ

C_∞v

342

BSi

Boron silicide

⁴Σ

C_∞v

343

BSi

Boron silicide

²Σ

C_∞v

344

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

345

C₂

Carbon diatomic

³Π_u

D_∞h

346

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

347

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

348

C₂⁺

carbon diatomic cation

²Π

D_∞h

349

SiC

silicon monocarbide

³Σ

C_∞v

350

SiC

silicon monocarbide

¹Σ

C_∞v

351

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

352

SiC⁺

silicon monocarbide cation

²Π

C_∞v

353

Si₂

Silicon diatomic

³Σ_g

D_∞h

354

Si₂

Silicon diatomic

¹Σ_g

D_∞h

355

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

356

Si₂⁺

silcon diatomic cation

²Π

D_∞h

357

GeC

Germanium monocarbide

¹Σ

C_∞v

358

GeC

Germanium monocarbide

359

SiGe

Silicon Germanium

360

Ge₂

Germanium diatomic

³Σ_g

D_∞h

361

C₂H

Ethynyl radical

²Σ

C_∞v

362

C₂H^-

Ethynyl anion

¹Σ

C_∞v

363

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

364

ZnCH₂

Zinc methylene

³B₁

C_2v

365

ZnCH₂

Zinc methylene

¹A^'

C_s

366

C₂H₂

Acetylene

¹Σ_g

D_∞h

367

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

368

C₂H₂⁺

acetylene cation

369

CCH₂

vinylidene

¹A₁

C_2v

370

CCH₂

vinylidene

³B₂

C_2v

371

H₂CC^-

vinylidene anion

372

HCCH^-

acetylene anion

373

HCCH^-

acetylene anion

374

Si₂H₂

disilyne

375

Si₂H₂

disilyne

376

Si₂H₂

disilyne

377

Si₂H₂

disilyne

378

CH₃Li

methyl lithium

¹A₁

C_3v

379

CuCH₃

monomethyl copper

¹A₁

C_3v

380

CH₂BH

methyleneborane

¹A₁

C_2v

381

C₂H₃

vinyl

²A^'

C_s

382

C₂H₃^-

vinyl anion

¹A^'

C_s

383

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

384

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

385

C₂H₄

Ethylene

¹A_g

D_2h

386

C₂H₄^-

Ethylene anion

²A_g

C_2h

387

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

388

C₂H₄⁺

Ethylene cation

²B₃

D₂

389

CH₃CH

methylmethylene

³A^"

C_s

390

CH₂SiH₂

silaethylene

¹A₁

C_2v

391

Si₂H₄

Disilene

392

Si₂H₄

Disilene

393

Si₂H₄

Disilene

394

CH₃BH₂

methylborane

¹A^'

C_s

395

C₂H₅

Ethyl radical

²A^'

C_s

396

C₂H₅^-

Ethyl anion

¹A^'

C_s

397

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

398

C₂H₆

Ethane

¹A_1g

D_3d

399

C₂H₆

Ethane

¹A₁^'

D_3h

400

C₂H₆⁺

ethane cation

²B_g

C_2h

401

C₂H₆⁺

ethane cation

²A_g

C_i

402

CH₃SiH₃

methyl silane

¹A₁

C₃

403

Si₂H₆

disilane

¹E_u

D_3d

404

GeH₃CH₃

methyl germane

¹A₁

C_3v

405

C₂H₇⁺

Ethane, protonated

¹A

C₂

406

LiN

Lithium Nitride

³Σ

C_∞v

407

LiN

Lithium Nitride

¹Σ

C_∞v

408

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

409

LiP

Lithium monophosphide

410

LiP

Lithium monophosphide

411

BeN

Beryllium mononitride

⁴Σ

C_∞v

412

BeN

Beryllium mononitride

²Π

C_∞v

413

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

414

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

415

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

416

MgN

Magnesium Nitride

417

MgN

Magnesium Nitride

418

BN^-

boron nitride anion

²Σ

C_∞v

419

AlN⁺

aluminum mononitride cation

²Π

C_∞v

420

Boron monophosphide

³Π

C_∞v

421

Boron monophosphide

¹Σ

C_∞v

422

AlP

Aluminum monophosphide

³Σ

C_∞v

423

AlP

Aluminum monophosphide

³Π

C_∞v

424

AlP

Aluminum monophosphide

¹Σ

C_∞v

425

GaN

Gallium mononitride

³Π

C_∞v

426

GaN

Gallium mononitride

¹Σ

C_∞v

427

GaP

Gallium monophosphide

³Σ

C_∞v

428

GaP

Gallium monophosphide

¹Σ

C_∞v

429

GaAs

Gallium arsenide

³Π

430

GaAs

Gallium arsenide

¹Σ

431

boron nitride

³Π

C_∞v

432

boron nitride

¹Σ

C_∞v

433

AlN

Aluminum nitride

³Π_i

C_∞v

434

AlN

Aluminum nitride

¹Σ

C_∞v

435

Cyano radical

²Σ

C_∞v

436

CN^-

cyanide anion

¹Σ

C_∞v

437

CN⁺

Cyano cation

¹Σ

C_∞v

438

Carbon monophosphide

²Σ

C_∞v

439

CP^-

carbon monophosphide anion

¹Σ

C_∞v

440

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

441

SiN

Silicon nitride

²Σ

C_∞v

442

SiN^-

silicon mononitride anion

¹Σ

C_∞v

443

SiN⁺

silicon mononitride cation

³Π

C_∞v

444

SiP

Silicon monophosphide

²Π

C_∞v

445

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

446

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

447

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

448

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

449

N₂

Nitrogen diatomic

450

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

451

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

452

Phosphorus mononitride

¹Σ

C_∞v

453

PN^-

phosphorus nitride anion

²Π

C_∞v

454

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

455

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

456

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

457

AsN

Arsenic mononitride

¹Σ

C_∞v

458

AsP

Arsenic monophosphide

¹Σ

C_∞v

459

As₂

Arsenic diatomic

¹Σ_g

D_∞h

460

HNC

hydrogen isocyanide

¹Σ

C_∞v

461

HCN

Hydrogen cyanide

¹Σ

C_∞v

462

HCN^-

Hydrogen cyanide anion

²A^'

C_s

463

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

464

HNC⁺

hydrogen isocyanide cation

465

HCP

Phosphaethyne

¹Σ

C_∞v

466

HCP⁺

Phosphaethyne cation

467

NNH

Dinitrogen monohydride

²A^'

C_s

468

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

469

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

470

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

471

LiNH₂

lithium amide

472

HBNH

Boranimine

¹Σ

C_∞v

473

CNH₂

Aminomethylidyne radical

²B₂

C_2v

474

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

475

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

476

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

477

HCNH

methyleneazane

²A^'

CS cis

478

HCNH

methyleneazane

²A^'

CS trans

479

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

480

H₂NN

Isodiazene

481

N₂H₂

(E)-diazene

¹A_g

C_2h

482

N₂H₂

(Z)-Diazene

¹A₁

C_2v

483

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

484

CH₂NH

Methanimine

¹A^'

C_s

485

CH₂NH⁺

Methanimine cation

486

CHNH₂

aminomethylene

487

CHNH₂⁺

Aminocarbene cation

488

CH₂PH

Phosphaethene

¹A^'

C_s

489

BH₂NH₂

Boranamine

490

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

491

N₂H₄

Hydrazine

¹A

C₂

492

N₂H₄⁺

hydrazine cation

²A_G

C_2h

493

P₂H₄

Diphosphine

¹A

C₂

494

CH₃NH₂

methyl amine

¹A^'

C_s

495

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

496

CH₃PH₂

Methyl phosphine

¹A^'

C_s

497

SiH₃NH₂

Silane, amino

498

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

499

BH₃PH₃

borane phosphine

500

BH₃NH₃

borane ammonia

¹A₁

C_3v

501

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

502

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

503

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

504

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

505

N₂H₇⁺

ammonia ammonium dimer

506

LiO

lithium oxide

²Σ

C_∞v

507

LiO^-

lithium oxide anion

¹Σ

C_∞v

508

LiO^-

lithium oxide anion

³Σ

C_∞v

509

LiO⁺

lithium oxide cation

³Σ

C_∞v

510

LiO⁺

lithium oxide cation

¹Σ

C_∞v

511

LiS

Lithium monosulfide

²Π

C_∞v

512

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

513

NaO

sodium monoxide

²Σ

C_∞v

514

NaO⁺

sodium oxide cation

³Σ

C_∞v

515

Potassium monoxide

²Σ

C_∞v

516

KO⁺

Potassium monoxide cation

³Σ

C_∞v

517

NaS

Sodium sulfide

²Π

C_∞v

518

CuO

Copper Monoxide

²Π

C_∞v

519

LiSe

Lithium monoselenide

520

BeO

beryllium oxide

¹Σ

C_∞v

521

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

522

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

523

BeS

beryllium sulfide

¹Σ

C_∞v

524

MgO

magnesium oxide

¹Σ⁺

C_∞v

525

MgO^-

magnesium oxide anion

²Σ

C_∞v

526

MgO⁺

magnesium oxide cation

²Π

C_∞v

527

CaO

Calcium monoxide

¹Σ

C_∞v

528

MgS

magnesium sulfide

¹Σ

C_∞v

529

MgS^-

magnesium sulfide anion

²Σ

C_∞v

530

MgS⁺

magnesium sulfide cation

²Π

C_∞v

531

CaS

Calcium sulfide

¹Σ

C_∞v

532

ZnO

zinc monoxide

¹Σ

C_∞v

533

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

534

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

535

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

536

boron monoxide

²Σ

C_∞v

537

AlO

Aluminum monoxide

²Σ

C_∞v

538

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

539

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

540

boron sulfide

²Σ

C_∞v

541

BS^-

boron monosulfide anion

¹Σ

C_∞v

542

BS⁺

boron monosulfide cation

¹Σ

C_∞v

543

AlS

Aluminum sulfide

²Σ

C_∞v

544

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

545

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

546

ScO

Scandium monoxide

²Σ

C_∞v

547

GaO

Gallium monoxide

²Σ

C_∞v

548

GaS

Gallium monosulfide

549

Carbon monoxide

¹Σ

C_∞v

550

Carbon monoxide

³Π

C_∞v

551

CO^-

carbon monoxide anion

²Π

C_∞v

552

CO⁺

carbon monoxide cation

²Σ

C_∞v

553

carbon monosulfide

¹Σ

C_∞v

554

CS^-

carbon monosulfide anion

²Π

C_∞v

555

SiO

Silicon monoxide

¹Σ

C_∞v

556

SiO^-

silicon monoxide anion

²Π

C_∞v

557

SiO⁺

silicon monoxide cation

²Σ

C_∞v

558

SiS

silicon monosulfide

¹Σ

C_∞v

559

SiS^-

silicon monosulfide anion

²Π

C_∞v

560

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

561

TiO

Titanium monoxide

³Δ

C_∞v

562

CSe

Carbon monoselenide

¹Σ

C_∞v

563

CSe^-

Carbon monoselenide anion

²Π

C_∞v

564

GeO

Germanium monoxide

¹Σ

C_∞v

565

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

566

GeS

Germanium monosulfide

¹Σ

C_∞v

567

SiSe

Silicon Monoselenide

568

SiSe⁺

Silicon Monoselenide cation

569

GeSe

Germanium monoselenide

570

Nitric oxide

²Π

C_∞v

571

NO^-

nitric oxide anion

³Σ

C_∞v

572

NO^-

nitric oxide anion

¹Δ

C_∞v

573

NO⁺

nitric oxide cation

¹Σ

C_∞v

574

Mononitrogen monosulfide

²Π

C_∞v

575

NS^-

nitrogen sulfide anion

³Σ

C_∞v

576

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

577

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

578

Phosphorus monoxide

²Π

C_∞v

579

PO^-

phosphorus monoxide anion

³Σ

C_∞v

580

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

581

phosphorus sulfide

²Σ

C_∞v

582

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

583

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

584

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

585

Vanadium monoxide

⁴Σ^-

586

AsO

Arsenic monoxide

²Π

C_∞v

587

NSe

Nitrogen monoselenide

²Π

C_∞v

588

AsS

Arsenic monosulfide

²Π

C_∞v

589

PSe

Phosphorus monoselenide

²Π

C_∞v

590

AsSe

Arsenic monoselenide

²Π

C_∞v

591

O₂

Oxygen diatomic

³Σ_g

D_∞h

592

O₂

Oxygen diatomic

¹Δ_g

D_∞h

593

O₂^-

oxygen diatomic anion

²Π

D_∞h

594

O₂^--

dioxygen dianion

595

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

596

Sulfur monoxide

³Σ

C_∞v

597

Sulfur monoxide

¹Σ

C_∞v

598

SO^-

sulfur monoxide anion

²Π

C_∞v

599

SO⁺

sulfur monoxide cation

²Π

C_∞v

600

S₂

Sulfur diatomic

³Σ_g

D_∞h

601

S₂

Sulfur diatomic

¹Σ

D_∞h

602

S₂^-

sulfur diatomic anion

²Π

D_∞h

603

S₂⁺

sulfur diatomic cation

²Π

D_∞h

604

SeO

Selenium monoxide

³Σ

C_∞v

605

SeO

Selenium monoxide

¹?

C_∞v

606

SeO^-

selenium monoxide anion

²Π

C_∞v

607

SeO⁺

selenium monoxide cation

²Π

C_∞v

608

SeS

Selenium monosulfide

³Σ

C_∞v

609

SeS^-

selenium monosulfide anion

²Π

C_∞v

610

SeS⁺

selenium monosulfide cation

²Π

C_∞v

611

Se₂

Selenium diatomic

³Σ_g

D_∞h

612

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

613

Se₂^-

selenium diatomic anion

²Π

D_∞h

614

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

615

LiOH

lithium hydroxide

¹Σ

C_∞v

616

NaOH

sodium hydroxide

¹Σ

C_∞v

617

KOH

Potassium hydroxide

¹Σ

C_∞v

618

BeOH

beryllium monohydroxide

²A^'

C_s

619

BeOH

beryllium monohydroxide

²Σ

C_∞v

620

MgOH

magnesium hydroxide

²A^'

C_s

621

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

622

HBO

Boron hydride oxide

¹Σ

C_∞v

623

HBS

hydrogen boron sulfide

¹Σ

C_∞v

624

COH

Hydroxymethylidyne

625

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

626

HCO

Formyl radical

²A^'

C_s

627

HCO^-

formyl anion

¹A^'

C_s

628

HCO⁺

Formyl cation

¹Σ

C_∞v

629

HCS

Thioformyl radical

²A^'

C_s

630

HCS⁺

Thioformyl cation

¹Σ

C_∞v

631

HNO

Nitrosyl hydride

¹A^'

C_s

632

HNO^-

Nitrosyl hydride anion

²A^"

C_s

633

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

634

NOH

Hydroxyimidogen

³A^"

C_s

635

NOH⁺

O-protonated nitric oxide

²A^'

C_s

636

HNS

Sulfur imide

¹A^'

C_s

637

HNS^-

Sulfur imide anion

²A

C_s

638

HO₂

Hydroperoxy radical

²A^"

C_s

639

HO₂^-

Hydroperoxy anion

¹A^'

C_s

640

HO₂⁺

Hydroperoxy cation

³A^"

C_s

641

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

642

HSO⁺

Sulfur Monoxide, S-protonated

643

SOH

Sulfur Hydroxide

644

SOH⁺

Sulfur Monoxide, protonated

645

HS₂

Thiosulfeno radical

²A^"

C_s

646

H₂CO

Formaldehyde

¹A₁

C_2v

647

H₂CO^-

formaldehyde anion

²A^'

C_s

648

H₂CO^-

formaldehyde anion

649

H₂CO⁺

formaldehyde cation

²B₂

C_2v

650

HOCH

hydroxycarbene

¹A^'

CS trans

651

HOCH

hydroxycarbene

¹A^'

CS cis

652

H₂CS

Thioformaldehyde

¹A₁

C_2v

653

H₂CS^-

thioformaldehyde anion

654

H₂CS^-

thioformaldehyde anion

655

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

656

H₂CSe

Selenoformaldehyde

657

H₂NO

nitroxide

²B₁

C_2v

658

H₂NO

nitroxide

²A^'

C_s

659

H₂O₂

Hydrogen peroxide

¹A

C₂

660

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

661

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

662

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

663

H₂OO

water oxide

664

HOSH

hydrogen thioperoxide

665

H₂S₂

Disulfane

¹A

C₂

666

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

667

H₂Se₂

hydrogen diselenide

668

CH₂OH

Hydroxymethyl radical

²A

C₁

669

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

670

CH₃O

Methoxy radical

²A^'

C₁

671

CH₃O^-

methoxy anion

¹A₁

C_3v

672

CH₃O⁺

Methoxy cation

³A₁

C_3v

673

CH₃S

thiomethoxy

²A^'

C_3v

674

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

675

NH₂OH

hydroxylamine

¹A^'

C_s

676

NH₂OH⁺

Hydroxylamine cation

677

NH₃O

Ammonia Oxide

¹A₁

C_3v

678

H₂POH

Phosphinous acid

¹A₁^'

CS trans

679

H₂POH

Phosphinous acid

¹A₁^'

CS cis

680

H₃PO

Phosphine oxide

¹A₁

C_3v

681

NH₂SH

Thiohydroxylamine

682

NH₂SH

Thiohydroxylamine

683

NH₃S

sulfidoazane

684

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

685

CH₃OH

Methyl alcohol

¹A^'

C_s

686

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

687

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

688

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

689

CH₃OH⁺

Methyl alcohol cation

²A

C₁

690

CH₃SH

Methanethiol

¹A^'

C_s

691

CH₃SH⁺

Methanethiol cation

²A^"

C_s

692

SiH₃OH

silanol

693

CH₃SeH

Methane selenol

¹A^'

C_s

694

NH₂OH₂⁺

protonated hydroxylamine

695

NH₃OH⁺

N-protonated hydroxylamine

696

H₂OH₂O

water dimer

¹A^'

C_s

697

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

698

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

699

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

700

LiF

lithium fluoride

¹Σ

C_∞v

701

LiCl

lithium chloride

¹Σ

C_∞v

702

LiCl^-

lithium chloride anion

²Σ

C_∞v

703

LiCl⁺

lithium chloride cation

²Π

C_∞v

704

NaF

sodium fluoride

¹Σ

C_∞v

705

NaF^-

sodium fluoride anion

²Σ

C_∞v

706

NaF⁺

sodium fluoride cation

²Σ

C_∞v

707

Potassium Fluoride

¹Σ

C_∞v

708

NaCl

Sodium Chloride

¹Σ

C_∞v

709

NaCl^-

sodium chloride anion

²Σ

C_∞v

710

NaCl⁺

sodium chloride cation

²Π

C_∞v

711

KCl

Potassium Chloride

¹Σ

C_∞v

712

CuF

Copper monofluoride

¹Σ

C_∞v

713

LiBr

Lithium Bromide

¹Σ

C_∞v

714

LiBr^-

lithium bromide anion

²Σ

C_∞v

715

LiBr⁺

lithium bromide cation

²Π

C_∞v

716

CuCl

Copper monochloride

¹Σ

C_∞v

717

NaBr

Sodium Bromide

¹Σ

C_∞v

718

NaBr^-

sodium bromide anion

²Σ

C_∞v

719

NaBr⁺

sodium bromide cation

²Π

C_∞v

720

KBr

Potassium Bromide

¹Σ

C_∞v

721

LiF^-

lithium fluoride anion

²Σ

C_∞v

722

LiF⁺

lithium fluoride cation

²Π

C_∞v

723

BeF

Beryllium monofluoride

²Σ

C_∞v

724

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

725

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

726

BeCl

beryllium monochloride

²Σ

C_∞v

727

MgF

Magnesium monofluoride

²Σ

C_∞v

728

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

729

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

730

MgCl

magnesium monochloride

²Σ

C_∞v

731

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

732

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

733

TiCl

Titanium Monochloride

⁴Σ

C_∞v

734

ZnF

Zinc monofluoride

²Σ

C_∞v

735

CaBr

Calcium monobromide

736

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

737

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

738

Boron monofluoride

¹Σ

C_∞v

739

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

740

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

741

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

742

BCl

boron monochloride

¹Σ

C_∞v

743

BCl^-

boron monochloride anion

²Π

C_∞v

744

BCl⁺

boron monochloride cation

²Σ

C_∞v

745

AlCl

Aluminum monochloride

¹Σ

C_∞v

746

AlCl^-

aluminum monochloride anion

²Π

C_∞v

747

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

748

ScF

Scandium monofluoride

¹Σ

C_∞v

749

BBr

Boron monobromide

¹Σ

C_∞v

750

GaF

Gallium monofluoride

¹Σ

C_∞v

751

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

752

AlBr

Aluminum monobromide

753

GaCl

Gallium monochloride

¹Σ_G

C_∞v

754

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

755

GaBr

Gallium monobromide

756

Fluoromethylidyne

²Π

C_∞v

757

CF^-

carbon monofluoride anion

¹Σ

C_∞v

758

CCl

carbon monochloride

²Π

C_∞v

759

CCl^-

carbon monochloride anion

³Σ

C_∞v

760

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

761

SiF

silicon monofluoride

²Π

C_∞v

762

SiF^-

silicon monofluoride anion

³Σ

C_∞v

763

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

764

SiCl

Clorosilylidyne

²Π

C_∞v

765

SiCl^-

silicon monochloride anion

³Σ

C_∞v

766

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

767

CBr

Carbon monobromide

²Π

C_∞v

768

GeF

Germanium monofluoride

²Π

C_∞v

769

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

770

GeCl

Germanium monochloride

²Π

C_∞v

771

GeCl⁺

Germanium monochloride cation

772

SiBr

Silicon monobromide

²Π

C_∞v

773

SiBr⁺

Silicon monobromide cation

774

nitrogen fluoride

³Σ

C_∞v

775

nitrogen fluoride

¹Σ

C_∞v

776

NF^-

nitrogen monofluorine anion

²Π

C_∞v

777

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

778

NCl

nitrogen monochloride

³Σ

C_∞v

779

NCl

nitrogen monochloride

¹Σ

C_∞v

780

NCl^-

nitrogen monochloride anion

²Π

C_∞v

781

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

782

phosphorus monofluoride

³Σ

C_∞v

783

phosphorus monofluoride

¹Δ

C_∞v

784

PF^-

phosphorus monofluoride anion

²Π

C_∞v

785

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

786

PCl

phosphorus chloride

³Σ

C_∞v

787

PCl

phosphorus chloride

¹Σ

C_∞v

788

PCl^-

phosphorus monochloride anion

²Π

C_∞v

789

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

790

AsF

Arsenic monofluoride

³Σ

C_∞v

791

AsF

Arsenic monofluoride

¹Δ

C_∞v

792

NBr

nitrogen monobromide

³Σ^-

C_∞v

793

AsCl

Arsenic monochloride

³Σ

C_∞v

794

PBr

Phosphorus monobromide

795

Oxygen monofluoride

²Π

C_∞v

796

FO^-

flourine oxide anion

¹Σ

C_∞v

797

FO⁺

fluorine monoxide cation

³Σ

C_∞v

798

ClO

Monochlorine monoxide

²Π

C_∞v

799

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

800

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

801

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

802

Monosulfur monofluoride

²Π

C_∞v

803

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

804

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

805

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

806

SCl

sulfur monochloride

²Π

C_∞v

807

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

808

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

809

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

810

BrO

Bromine monoxide

²Π

C_∞v

811

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

812

BrO⁺

Bromine monoxide cation

813

SeF

Selenium monofluoride

²Π

C_∞v

814

SBr

Sulfur monobromide radical

815

SBr⁺

Sulfur monobromide cation

816

SeCl

Selenium monochloride

²Π

C_∞v

817

SeBr

Selenium monobromide

818

BrCl

Bromine monochloride

¹Σ

C_∞v

819

F₂

Fluorine diatomic

¹Σ_g

D_∞h

820

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

821

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

822

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

823

ClF⁺

clorine monofluoride cation

²Π

C_∞v

824

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

825

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

826

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

827

BrF

Bromine monofluoride

¹Σ

C_∞v

828

BrF^-

bromine fluoride anion

²Σ

C_∞v

829

BrF⁺

bromine fluoride cation

²Π

C_∞v

830

BrCl^-

bromine chloride anion

²Σ

C_∞v

831

BrCl⁺

bromine chloride cation

²Π

C_∞v

832

Br₂

Bromine diatomic

¹Σ_g

D_∞h

833

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

834

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

835

HCF

Fluoromethylene

¹A^'

C_s

836

HCF

Fluoromethylene

³A^"

C_s

837

HCCl

Chloromethylene

¹A^'

C_s

838

HCCl

Chloromethylene

³A^"

C_s

839

HSiF

fluorosilylene

840

HSiCl

Chlorosilylene

841

HSiBr

monobromosilylene

842

CHBr

bromomethylene

¹A^'

C_s

843

CHBr

bromomethylene

³A^"

C_s

844

HOF

Hypofluorous acid

¹A^'

C_s

845

DOCl

Hypochlorous acid-d

¹A^'

C_s

846

HOCl

hypochlorous acid

¹A^'

C_s

847

HOCl⁺

hypochlorous acid cation

848

HOBr

Hypobromous acid

¹A^'

C_s

849

HOBr⁺

Hypobromous acid cation

²A^"

C_s

850

F₂H⁺

Fluorine, protonated

¹A^'

C_s

851

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

852

ClFH⁺

Chlorine fluoride, F-protonated

853

FClH⁺

Chlorine fluoride, Cl-protonated

854

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

855

CH₂Br

bromomethyl radical

²A^'

C_s

856

CH₂Br

bromomethyl radical

857

CH₂F

fluoromethyl radical

²A

C_s

858

CH₂F⁺

fluoromethyl cation

859

CH₂Cl⁺

chloromethyl cation

860

CH₂Cl

chloromethyl radical

²A^'

C_s

861

CH₂Cl

chloromethyl radical

²B₁

C_2v

862

NH₂F

monofluoroamine

¹A^'

C_s

863

NH₂Cl

chloramine

¹A^'

C_s

864

CH₃F⁺

methyl fluoride cation

865

CD₃F

methylfluoride-d3

¹A₁

C_3v

866

CH₃F

Methyl fluoride

¹A₁

C_3v

867

CD₃Cl

methyl chloride d3

¹A₁

C_3v

868

CH₃Cl

Methyl chloride

¹A₁

C_3v

869

CH₃Cl⁺

Methyl chloride cation

870

SiH₃F

monofluorosilane

¹A₁

C_3v

871

SiH₃Cl

chlorosilane

¹A₁

C₁

872

CH₃Br

methyl bromide

¹A₁

C_3v

873

GeH₃F

monofluorogermane

874

GeH₃Cl

monochlorogermane

875

SiH₃Br

bromosilane

¹A₁

C_3v

876

NH₃Cl⁺

protonated monochloroammonia

877

CH₃ClH⁺

methyl chloride, protonated

878

NH₄Cl

Ammonium chloride

879

LiNe⁺

Lithium Neon cation

880

Ne₂

Neon diatomic

¹Σ_g

D_∞h

881

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

882

Ar₂

Argon diatomic

¹S_g

D_∞h

883

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

884

Li₃

Lithium trimer

²B₂

C_2v

885

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

886

C₃

carbon trimer

¹Σ_g

D_∞h

887

C₃

carbon trimer

¹A₁

C_2v

888

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

889

SiC₂

Silicon dicarbide

890

C₃H₃

cyclopropenyl radical

²A^'

C_s

891

C₃H₃

Propargyl radical

²B₁

C_s

892

C₃H₃^-

Propargyl anion

¹A^'

C_s

893

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

894

C₃H₄

cyclopropene

¹A₁

C_2v

895

CH₂CCH₂

allene

¹A₁

D_2d

896

CH₃CCH

propyne

¹A^'

C_3v

897

C₃H₅

Allyl radical

²A₂

C_2v

898

C₃H₅⁺

Allyl cation

¹A₁

C_2v

899

CH₃CHCH

1-propenyl radical

²A^'

C_s

900

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

901

C₃H₆

Cyclopropane

¹A₁^'

D_3h

902

CH₂CHCH₃

Propene

¹A^'

C_s

903

C₃H₇

n-Propyl radical

²A^"

C₁

904

C₃H₇⁺

cyclopropane, protonated

905

CH₃CHCH₃

Isopropyl radical

²A

C₂

906

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

907

C₃H₈

Propane

¹A₁

C_2v

908

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

909

Si₃H₈

trisilane

910

LiCN

lithium cyanide

¹Σ

C*V LiCN

911

LiCN

lithium cyanide

¹A^'

C_s

912

LiCN

lithium cyanide

¹Σ

C*V LiNC

913

NaCN

Sodium Cyanide

¹Σ

C_∞v

914

NaCN

Sodium Cyanide

¹A

C_s

915

NaCN

Sodium Cyanide

¹Σ

C_∞v

916

KCN

Potassium cyanide

¹Σ

C_∞v

917

KCN

Potassium cyanide

¹Σ

C_∞v

918

KCN

Potassium cyanide

¹A^'

C_s

919

ZnCN

Zinc monocyanide

²Σ

C_∞v

920

ZnNC

Zinc isocyanide

²Σ

C_∞v

921

AlCN

Aluminum monocyanide

922

AlNC

Aluminum isocyanide

923

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

924

CNN

Diazocarbene

925

NCN

Cyanoimidogen

³Σ_g

D_∞h

926

NCN

Cyanoimidogen

¹Σ_g

D_∞h

927

N₃

azide radical

²Π_g

D_∞h

928

N₃^-

azide anion

¹Σ_G

D_∞h

929

N₃⁺

azide cation

³Σ_g

D_∞h

930

N₃⁺

azide cation

³Σ

C_∞v

931

HCCN

cyanomethylene

³A^"

C_s

932

HCCN

cyanomethylene

³Σ

C_∞v

933

HCCN

cyanomethylene

934

HN₃

hydrogen azide

¹A^'

C_s

935

HN₃⁺

Hydrazoic acid cation

936

HNCNH

diiminomethane

¹A

C₂

937

CH₂NN

diazomethane

¹A₁

C_2v

938

NH₂CN

cyanamide

¹A₁

C_2v

939

HNNNH⁺

1,2-Triazadienium

940

NH₂NN⁺

hydrazoic acid, protonated

941

CH₃CN

Acetonitrile

¹A₁

C_3v

942

CH₃CN^-

acetonitrile anion

²E

C_3v

943

CH₃CN^-

acetonitrile anion

²A^'

C_s

944

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

945

CH₃NC

methyl isocyanide

¹A₁

C_3v

946

CHNCH₂

2H-Azirine

947

CHNHCH

1H-Azirine

948

H₂CCNH

Ethenimine

949

H₂CNCH

methyleneaminomethylene

950

HCCNH₂

Ethynamine

951

HCNCH₂⁺

2H-Azirine cation

952

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

953

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

954

NH₂CNH⁺

cyanamide, cn protonated

955

NH₃CN⁺

cyanamide, amine protonated

956

CH₂CHNH

vinylazine

²A^"

CS cis

957

CH₂CHNH

vinylazine

²A^"

CS trans

958

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

959

NHCHNH₂

aminomethanimine

¹A

C₁

960

C₂H₅N

Aziridine

¹A^'

C₁

961

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

962

CH₃CHNH

ethanimine

¹A^'

CS NH down

963

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

964

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

965

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

966

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

967

CH₃CH₂NH₂

Ethylamine

968

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

969

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

970

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

971

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

972

Li₂O

dilithium oxide

¹Σ_g

D_∞h

973

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

974

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

975

Li₂S

dilithium sulfide

¹A₁

C_2v

976

Na₂O

disodium monoxide

¹Σ_g

Linear

977

Na₂O

disodium monoxide

¹A₁

C_2v

978

Na₂S

Sodium sulfide

979

Na₂S

Sodium sulfide

980

LiO₂

Lithium dioxide

981

NaO₂

Sodium superoxide

982

CCO

Dicarbon monoxide

³Σ

C_∞v

983

CCO

Dicarbon monoxide

¹Π

C_∞v

984

NCO

isocyanato radical

²Π

C_∞v

985

NCO^-

cyanate

¹Σ

C_∞v

986

SCN^-

thiocyanide anion

¹Σ

C_∞v

987

BO₂

Boron dioxide

²A^'

D_∞h

988

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

989

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

990

N₂O

Nitrous oxide

¹Σ

C_∞v

991

N₂O^-

Nitrous oxide anion

²A^'

C_s

992

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

993

NNS

Nitrogen sulfide

¹Σ

C_∞v

994

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

995

CO₂

Carbon dioxide

¹Σ_g

D_∞h

996

CO₂^-

Carbon dioxide anion

²A₁

C_2v

997

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

998

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

999

OCS

Carbonyl sulfide

¹Σ

C_∞v

1000

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1001

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1002

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1003

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1004

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1005

TiO₂

Titanium dioxide

¹A₁

C_2v

1006

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1007

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1008

OCSe

Carbonyl selenide

¹Σ

C_∞v

1009

SCSe

Carbon sulfide selenide

1010

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1011

CSe₂

Carbon diselenide

¹A₁

D_∞h

1012

NO₂

Nitrogen dioxide

²A₁

C_2v

1013

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1014

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1015

PO₂

Phosphorus dioxide

²A₁

C_2v

1016

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1017

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1018

SNO

Nitrogen oxide sulfide

1019

AsO₂

Aresenic dioxide

²A₁

C_2v

1020

O₃

Ozone

¹A₁

C_s

1021

O₃^-

Ozone anion

²B₁

C_2v

1022

O₃⁺

Ozone cation

²A₁

C_2v

1023

SO₂

Sulfur dioxide

¹A₁

C_2v

1024

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1025

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1026

SSO

Disulfur monoxide

¹A^'

C_s

1027

S₃

Sulfur trimer

¹A₁

C_2v

1028

S₃

Sulfur trimer

1029

S₃^-

Sulfur trimer anion

²B₁

C_2v

1030

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1031

SeO₂

Selenium dioxide

¹A₁

C_2v

1032

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1033

HCCO

ketenyl radical

²Π

C_∞v

1034

HCCO

ketenyl radical

²A^"

C_s

1035

HCNO

fulminic acid

¹Σ

C_∞v

1036

HCNO

fulminic acid

¹A^'

C_s

1037

HNCO

Isocyanic acid

¹A^'

C_s

1038

HOCN

cyanic acid

¹A^'

C_s

1039

HNCS

Isothiocyanic acid

1040

HNCS

Isothiocyanic acid

1041

HSCN

thiocyanic acid

¹A^'

C_s

1042

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1043

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1044

HCOO

formate neutral radical

²A^'

C_s

1045

HOCO

Hydrocarboxyl radical

¹A^'

cis

1046

HOCO

Hydrocarboxyl radical

¹A^'

trans

1047

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1048

HNO₂

Nitrous acid

¹A^'

C_s

1049

HNO₂⁺

nitrous acid cation

²A^'

C_s

1050

O₃H⁺

protonated ozone

¹A^'

C_s

1051

O₃H⁺

protonated ozone

1052

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1053

C₂H₂O

Oxirene

¹A₁

C_2v

1054

CH₂CO

Ketene

¹A₁

C_2v

1055

CH₂CO⁺

Ketene cation

²B₁

C_2v

1056

HCCOH

ethynol

¹A^'

C_s

1057

CH₂CS

Thioketene

1058

Be(OH)₂

Beryllium hydroxide

1059

Be(OH)₂

Beryllium hydroxide

1060

Be(OH)₂

Beryllium hydroxide

1061

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1062

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1063

NH₂NO

Nitrosamide

¹A

C₁

1064

CH₂O₂

Dioxirane

¹A₁

C_2v

1065

H₂COO

Dioxymethyl radical

²A^'

C_s

1066

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1067

HCOOH

Formic acid

¹A^'

C_s

1068

HCOOH

Formic acid

1069

H₂O₃

Hydrogen trioxide

¹A

C₂

1070

HSSSH

trisulfane

¹A

C₂

1071

HSSSH

trisulfane

¹A^'

C_s

1072

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1073

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1074

BH₃CO

Borane carbonyl

¹A₁

C_3v

1075

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1076

CH₂CHO

Vinyloxy radical

²A^"

C_s

1077

CH₂COH⁺

ketene, protonated

1078

CH₃CO

Acetyl radical

²A^'

C_s

1079

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1080

CH₂NOH

formaldoxime

¹A^'

C_s

1081

CH₃NO

nitrosomethane

¹A^'

C_s

1082

CHONH₂

formamide

¹A^'

Planar

1083

CHONH₂

formamide

¹A

Non-Planar

1084

CNOH₃

1,2-oxaziridine

¹A

C₁

1085

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1086

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1087

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1088

CHSNH₂

thioformamide

1089

NHCHSH

Methanimidothioic acid

1090

CH₂OOH

CH2OOH radical

²A

C₁

1091

CH₃OO

methylperoxy radical

²A^"

C_s

1092

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1093

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1094

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1095

C₂H₄O⁺

ethylene oxide cation

1096

CH₂CHOH

ethenol

¹A^'

C_s

1097

CH₃CHO

Acetaldehyde

¹A^'

C_s

1098

CH₃CHO⁺

acetaldehyde cation

1099

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1100

C₂H₄S

Thiirane

¹A₁

C_2v

1101

CH₂CHSH

Ethenethiol

1102

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1103

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1104

NH₂CHOH⁺

Formamide, O-protonated

1105

CH₂(OH)₂

methanediol

¹A

C₂

1106

CH₃SSH

Hydrogen methyl disulfide

1107

HSCH₂SH

Methanedithiol

1108

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1109

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1110

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1111

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1112

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1113

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1114

CH₃OCH₂

methoxymethyl radical

²A

C₁

1115

NH₂CH₂OH

aminomethanol

1116

CH₃CH₂OH

Ethanol

¹A^'

C_s

1117

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1118

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1119

CH₃CH₂SH

ethanethiol

¹A

C₁

1120

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1121

CH₃SCH₃⁺

dimethyl sulfide cation

1122

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1123

CuF₂

Copper difluoride

²Π_g

D_∞h

1124

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1125

FCN

Cyanogen fluoride

¹Σ

C_∞v

1126

ClCN

chlorocyanogen

¹Σ

C_∞v

1127

BrCN

Cyanogen bromide

¹Σ

C_∞v

1128

FBO

Boron monofluoride monoxide

1129

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1130

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1131

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1132

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1133

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1134

BeBr₂

Beryllium bromide

1135

CaBr₂

Calcium dibromide

1136

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1137

FCO

Carbonyl fluoride

²A^'

C_s

1138

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1139

ClCO

carbonyl monochloride

²A^'

C_s

1140

BF₂

Boron difluoride radical

²A₁

C_2v

1141

FNO

Nitrosyl fluoride

¹A^'

C_s

1142

ClNO

Nitrosyl chloride

¹A^'

C_s

1143

FNS

Thionitrosyl fluoride

¹A^'

C_s

1144

FSN

Thiazyl fluoride

¹A^'

C_s

1145

OPCl

Phosphorus oxychloride

1146

BrNO

Nitrosyl bromide

¹A^'

C_s

1147

CF₂

Difluoromethylene

¹A₁

D_∞h

1148

CF₂

Difluoromethylene

³B₁

C_2v

1149

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1150

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1151

CFCl

chlorofluoromethylene

¹A^'

C_s

1152

SiF₂

Silicon difluoride

¹A₁

C_2v

1153

SiF₂

Silicon difluoride

³B₁

C_2v

1154

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1155

CCl₂

dichloromethylene

¹A₁

C_2v

1156

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1157

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1158

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1159

GeF₂

Germanium difluoride

¹A₁

C_2v

1160

GeCl₂

Germanium dichloride

¹A₁

C_2v

1161

CBr₂

dibromomethylene

¹A₁

C_2v

1162

CBr₂

dibromomethylene

³B₁

C_2v

1163

FOO⁺

Fluorine dioxide cation

1164

ClOO

chloroperoxy radical

²A^"

C_s

1165

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1166

OClO

Chlorine dioxide

²B₁

D_∞h

1167

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1168

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1169

ClSO

Sulfur chloride oxide

²A^"

C_s

1170

ClS₂

Sulfur chloride

²A^"

C_s

1171

BrOO

Bromine dioxide

1172

OBrO

Bromine dioxide radical

²B₁

C_2v

1173

NF₂

Difluoroamino radical

²B₁

C_2v

1174

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1175

PF₂

Phosphorus difluoride

1176

PF₂⁺

Phosphorus difluoride cation

1177

FClO

chlorosyl fluoride

¹A^'

C_s

1178

F₂O

Difluorine monoxide

¹A₁

C_2v

1179

ClOF

Chlorine hypofluorite

¹A^'

C_s

1180

SF₂

sulfur difluoride

¹A₁

C_2v

1181

SF₂^-

sulfur difluoride anion

²A^'

C_s

1182

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1183

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1184

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1185

SCl₂

Sulfur dichloride

¹A₁

C_2v

1186

SeF₂

Selenium difluoride

1187

BrOCl

Bromine hypochlorite

¹A^'

C_s

1188

SeCl₂

Selenium Dichloride

1189

SBr₂

Sulfur dibromide

1190

SeBr₂

Selenium dibromide

1191

BrOBr

Bromine oxide

¹A₁

C_2v

1192

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1193

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1194

Br₃^-

tribromide anion

1195

SFCl

Sulfur chloride fluoride

1196

HCCF

Fluoroacetylene

¹Σ

C_∞v

1197

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1198

HCCCl

Chloroacetylene

¹Σ

C_∞v

1199

HCCBr

bromoacetylene

¹Σ

C_∞v

1200

HFCO

formyl fluoride

¹A^'

C_s

1201

HFCO⁺

formyl fluoride cation

²A^'

C_s

1202

COHCl

Formyl chloride

¹A^'

C_s

1203

COHBr

Formyl bromide

¹A^'

C_s

1204

BHF₂

Difluoroborane

¹A₁

C_2v

1205

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1206

CHCl₂

dichloromethyl radical

²B₁

C_2v

1207

CHCl₂

dichloromethyl radical

²A^'

C_s

1208

CHF₂

difluoromethyl radical

²A

C_s

1209

CHF₂⁺

difluoromethyl cation

1210

CHFCl

Chlorofluoromethyl radical

1211

CHFCl⁺

Chlorofluoromethyl cation

1212

CHCl₂⁺

dichloromethyl cation

1213

CHBr₂

dibromomethyl radical

1214

HOClO

Chlorous acid

¹A

C₁

1215

NHF₂

difluoramine

1216

NHCl₂

dichloroamine

1217

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1218

CH₂FCl

fluorochloromethane

¹A^'

C_s

1219

SiH₂F₂

difluorosilane

1220

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1221

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1222

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1223

CH₂Br₂

dibromomethane

¹A₁

C_2v

1224

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1225

CH₃MgBr

Methyl Magnesium Bromide

1226

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1227

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1228

C₂H₃Br

vinyl bromide

¹A^'

C_s

1229

CH₂FOH

fluoromethanol

1230

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1231

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1232

CHClCH₃

1-chloroethyl radical

²A

C₁

1233

C₂H₅F

fluoroethane

¹A^'

C_s

1234

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1235

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1236

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1237

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1238

C₄

Carbon tetramer

³Σ_g

D_∞h

1239

C₄

Carbon tetramer

1240

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1241

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1242

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1243

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1244

C₄H₄

cyclobutadiene

¹A_g

D_2h

1245

C₄H₄

Tetrahedrane

1246

C₄H₆

1-Methylcyclopropene

¹A

C₁

1247

C₄H₆

Cyclobutene

¹A₁

C_2v

1248

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1249

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1250

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1251

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1252

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1253

C₄H₈

methylcyclopropane

¹A^'

C_s

1254

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1255

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1256

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1257

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1258

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1259

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1260

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1261

Li₃N

trilithium nitride

¹A^'

D_3h

1262

Li₃N

trilithium nitride

¹A₁

C_3v

1263

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1264

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1265

P₄

Phosphorus tetramer

¹A₁

T_d

1266

As₄

Arsenic tetramer

¹A₁

T_d

1267

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1268

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1269

H₂CNCN

cyanamide, methylene

1270

HNCCNH

Ethenediimine

1271

C₃H₃N

acrylonitrile

¹A^'

C_s

1272

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1273

CH₃N₃

methyl azide

¹A^'

C_s

1274

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1275

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1276

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1277

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1278

CH₅N₃

Guanidine

¹A

C₁

1279

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1280

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1281

H₂NCHCHNH₂

diaminoethylene

1282

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1283

CH₆N₃⁺

guanidinium

¹A₁

D₃

1284

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1285

CH₇N₃

triaminomethane

1286

C₄H₈

cyclobutane

¹A₁

D_2d

1287

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1288

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1289

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1290

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1291

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1292

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1293

N(SiH₃)₃

trisilylamine

1294

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1295

(CH₃)₃NH⁺

protonated trimethyl amine

1296

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1297

Na₂O₂

disodium dioxide

1298

K₂O₂

dipotassium dioxide

1299

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1300

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1301

ONNO

NO dimer

¹A_g

trans C2H

1302

ONNO

NO dimer

¹A₁

cis C2V

1303

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1304

CO₃^--

carbonate

¹A₁^'

D_3h

1305

CS₃^--

Carbonotrithioate

1306

NO₃

Nitrogen trioxide

²B₂

one long, two short

1307

NO₃^-

nitrate anion

¹A₁^'

D_3h

1308

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1309

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1310

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1311

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1312

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1313

SO₃^--

Sulfate dianion

1314

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1315

SeO₃

selenium trioxide

¹A₁^'

D_3h

1316

S₄

Sulfur tetramer

1317

S₄

Sulfur tetramer

1318

S₄

Sulfur tetramer

1319

HCO₃^-

bicarbonate anion

1320

HNO₃

Nitric acid

¹A^'

C_s

1321

HSO₃

Hydroxysulfonyl radical

²A

C₁

1322

NH₂NO₂

nitramide

¹A^'

C_s

1323

C₃H₂O

Propadienal

1324

C₃H₂O

Propadienal

1325

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1326

H₂CO₃

Carbonic acid

¹A₁

C_2v

1327

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1328

H₂SO₃

Sulfurous acid

¹A^'

C_s

1329

C₂H₃NO

Nitrosoethylene

1330

CH₃NCO

methylisocyante

1331

HOCH₂CN

cyanomethanol

1332

CH₃COO^-

acetate anion

¹A^'

eclipsed

1333

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1334

CH₃ONO

Methyl nitrite

¹A^'

C₁

1335

NH₂COOH

Carbamic acid

¹A^'

C_s

1336

NH₂COOH

Carbamic acid

¹A

C₁

1337

H₃AlO₃

Aluminum hydroxide

1338

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1339

C₃H₄O

allenol

¹A^'

C_s

1340

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1341

CH₂CHCHO

Acrolein

¹A^'

C_s

1342

CH₂CHCHO

Acrolein

1343

NH₂CONH₂

Urea

¹A

C₂

1344

NH₂CONH₂

Urea

¹A₁

C_2v

1345

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1346

CH₃COOH

Acetic acid

¹A^'

C_s

1347

CH₃OCHO

methyl formate

¹A^'

C_s

1348

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1349

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1350

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1351

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1352

CH₂C(OH)NH₂

1-amino vinyl alchohol

1353

CH₃C(OH)=NH

Ethaninidic acid

1354

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1355

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1356

CH₃CONH₂

Acetamide

¹A^'

C₁

1357

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1358

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1359

CH₃CSNH₂

Ethanethioamide

1360

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1361

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1362

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1363

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1364

C₃H₅OH

Cyclopropanol

¹A

C₁

1365

C₃H₆O

2-Propen-1-ol

¹A

C₁

1366

C₃H₆O

Acetone enol

¹A^'

C_s

1367

C₃H₆O

Oxetane

¹A₁

C_2v

1368

C₃H₆O

Oxetane

¹A^'

C_s

1369

C₃H₆O

Propylene oxide

¹A

C₁

1370

CH₃CH₂CHO

Propanal

¹A^'

C_s

1371

CH₃COCH₃^-

acetone anion

²A^'

C_s

1372

C₃H₆S

Thietane

¹A^'

C_s

1373

C₃H₆S

Thiirane, methyl-

¹A

C₁

1374

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1375

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1376

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1377

C₃H₇OH

1-Propanol

¹A^'

C_s

1378

C₃H₇OH

1-Propanol

1379

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1380

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1381

Li₂F₂

Lithium fluoride dimer

1382

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1383

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1384

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1385

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1386

FNO₂

Nitryl fluoride

¹A₁

C_2v

1387

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1388

ClNO₂

Nitryl chloride

¹A₁

C_2v

1389

ClONO

chlorine nitrite

¹A^'

CS cis

1390

BrONO

Bromine nitrite

¹A^'

CS trans

1391

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1392

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1393

CF₂O

Carbonic difluoride

¹A₁

C_2v

1394

CF₂O⁺

Carbonic difluoride cation

1395

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1396

CCl₂O

Phosgene

¹A₁

C_2v

1397

Cl₂CS

Thiophosgene

¹A₁

C_2v

1398

COBr₂

Carbonic dibromide

¹A₁

C_2v

1399

BF₃

Borane, trifluoro-

¹A^'

D_3h

1400

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1401

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1402

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1403

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1404

BF₃⁺

boron trifluoride cation

1405

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1406

BClF₂

Chlorodifluoroborane

1407

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1408

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1409

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1410

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1411

BCl₃⁺

Boron Trichloride cation

1412

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1413

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1414

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1415

BBr₃

Boron tribromide

¹A₁^'

D_3h

1416

ClO₃^-

chlorate anion

¹A₁

C_3v

1417

CF₃

Trifluoromethyl radical

²A₁

C_3v

1418

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1419

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1420

CF₂Cl

difluorochloromethyl radical

1421

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1422

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1423

CFCl₂

dichlorofluoromethyl radical

1424

CCl₃

Trichloromethyl radical

²A₁

C₃

1425

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1426

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1427

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1428

CBr₃

tribromomethyl radical

1429

FOOF

Perfluoroperoxide

¹A

C₂

1430

ClO₂F

Chloryl fluoride

¹A^'

C_s

1431

F₂SO

Thionyl Fluoride

¹A^'

C_s

1432

ClOOCl

Dichlorine dioxide

¹A

C₂

1433

FSSF

Difluorodisulfane

¹A

C₂

1434

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1435

SOCl₂

thionyl chloride

¹A^'

C_s

1436

SSCl₂

Thiothionyl chloride

1437

SeOCl₂

selenium oxychloride

¹A^'

C_s

1438

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1439

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1440

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1441

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1442

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1443

NCl₃

nitrogen trichloride

¹A₁

C_3v

1444

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1445

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1446

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1447

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1448

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1449

ClSSCl

Disulfur dichloride

¹A

C₂

1450

SF₃

Sulfur trifluoride

²A^'

C_s

1451

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1452

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1453

BrF₃

Bromine trifluoride

¹A₁

C_2v

1454

HClO₃

Chloric Acid

¹A^'

C_s

1455

HClO₃

Chloric Acid

¹A

C₁

1456

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1457

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1458

SiHF₃

trifluorosilane

1459

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1460

CDCl₃

trichloromethane-d

¹A₁

C_3v

1461

CHCl₃

Chloroform

¹A₁

C_3v

1462

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1463

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1464

CHFClBr

fluorochlorobromomethane

¹A

C₁

1465

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1466

CHBr₂F

dibromofluoromethane

1467

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1468

CHBr₃

bromoform

¹A₁

C_3v

1469

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1470

AsF₃H⁺

Arsenic trifluoride, protonated

1471

C₂H₂F₂

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

¹A_g

C_2h

1472

C₂H₂F₂

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

¹A₁

C_2v

1473

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1474

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1475

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1476

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1477

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1478

CHClCHCl

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

¹A₁

C_2v

1479

CHBrCHBr

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

1480

CHBrCHBr

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

1481

CH₃COF

Acetyl fluoride

¹A^'

NULL

1482

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1483

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1484

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1485

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1486

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1487

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1488

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1489

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1490

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1491

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1492

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1493

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1494

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1495

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1496

CH₂CHCH₂F

Allyl Fluoride

1497

CH₂CHCH₂F

Allyl Fluoride

1498

CH₃CHCHF

trans-1-Fluoro-1-propene

1499

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1500

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1501

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1502

CH₂FCH₂OH

2-fluoroethanol

1503

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1504

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1505

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1506

CH₂FCH₂CH₃

1-Fluoropropane

1507

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1508

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1509

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1510

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1511

B₅H₉

pentaborane9

1512

C₅H₄

pentatetraene

1513

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1514

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1515

C₅H₆

Propellane

¹A₁

D_3h

1516

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1517

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1518

C₅H₈

1,4-Pentadiene

¹A

C₂

1519

C₅H₈

1-pentyne

¹A^'

C_s

1520

C₅H₈

Bicyclo[1.1.1]pentane

1521

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1522

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1523

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1524

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1525

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1526

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1527

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1528

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1529

C₄H₄N

pyrrolide radical

²A₂

C_2v

1530

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1531

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1532

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1533

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1534

C₄H₅N

Pyrrole

¹A₁

C_2v

1535

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1536

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1537

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1538

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1539

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1540

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1541

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1542

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1543

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1544

B₂O₃

diboron trioxide

1545

B₂O₃

diboron trioxide

1546

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1547

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1548

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1549

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1550

PO₄^---

phosphate

¹A₁

T_d

1551

HOONO₂

peroxy nitric acid

¹A

C₁

1552

HSO₄^-

bisulfate anion

¹A^'

C_s

1553

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1554

CHOOCHO

diformyl ether

1555

H₂SeO₄

Selenic acid

¹A

C₂

1556

C₃H₃NO

Isoxazole

¹A^'

C_s

1557

C₃H₃NO

Oxazole

¹A^'

C_s

1558

C₃H₃NS

Thiazole

1559

H₃PO₄

Phosphoric Acid

¹A

C₃

1560

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1561

C₄H₄Se

selenophene

1562

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1563

C₃H₄O₂

propanedial

¹A

C₁

1564

C₃H₄O₂

propenalol

¹A^'

C_s

1565

HOCHCCHOH

allenediol

¹A

C₂

1566

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1567

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1568

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1569

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1570

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1571

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1572

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1573

CH₂CHSCHCH₂

Divinyl sulfide

1574

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1575

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1576

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1577

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1578

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1579

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1580

C₄H₁₀O

1-Butanol

¹A^'

C_s

1581

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1582

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1583

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1584

C₄H₉SH

1-Butanethiol

1585

FNO₃

Fluorine nitrate

¹A^'

C_s

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

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1592

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1593

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1594

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1595

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1596

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1597

CF₄

Carbon tetrafluoride

¹A₁

T_d

1598

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1599

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1600

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1601

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1602

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1603

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1604

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1605

CCl₄

Carbon tetrachloride

¹A₁

T_d

1606

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1607

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1608

CBrCl₂F

bromodichlorofluoromethane

1609

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1610

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1611

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1612

CBr₂ClF

dibromochlorofluoromethane

1613

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1614

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1615

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1616

CBr₄

Carbon tetrabromide

¹A₁

T_d

1617

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1618

GeBr₄

Germanium tetrabromide

1619

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1620

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1621

SeF₄

Selenium tetrafluoride

1622

SCl₄

Sulfur tetrachloride

1623

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1624

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1625

HClO₄

perchloric acid

¹A

C_s

1626

CF₃OH

trifluoromethanol

¹A^'

C_s

1627

CH₂ClCCCl

1,3-dichloropropyne

1628

CHCl₂CCH

3,3-dichloropropyne

1629

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1630

CHCl₂CHO

dichloroacetaldehyde

1631

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1632

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1633

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1634

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1635

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1636

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1637

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1638

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1639

CH₂FCH₂CH₂F

1,3-difluoropropane

1640

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1641

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1642

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1643

C₂H₂N₂O

Furazan

1644

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1645

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1646

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1647

C₆H₄

Benzyne

¹A₁

C_2v

1648

C₆H₅^-

phenyl anion

¹A₁

C_2v

1649

C₆H₆

Prismane

1650

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1651

C₆H₆

Benzvalene

¹A₁

C_2v

1652

C₆H₆

Dewar Benzene

1653

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1654

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1655

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1656

C₆H₈

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

¹A^'

C_2h

1657

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1658

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1659

C₆H₁₂

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

¹A^'

C_s

1660

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1661

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1662

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1663

C₆H₁₂

hex-1-ene

¹A^'

C_s

1664

N₃P₃

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

1665

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1666

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1667

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1668

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1669

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1670

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1671

C₃H₂O₃

vinylene carbonate

1672

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1673

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1674

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1675

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1676

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1677

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1678

C₅H₆O

2H-Pyran

1679

C₅H₆O

2-methylfuran

¹A^'

C_s

1680

C₅H₆O

3-Methylfuran

¹A^'

C_s

1681

C₅H₆O

Pentadienal

1682

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1683

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1684

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1685

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1686

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1687

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1688

C₃H₇ONO

Propyl nitrite

¹A

C₁

1689

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1690

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1691

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1692

C₅H₈O

Cyclopentanone

¹A

C₂

1693

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1694

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1695

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1696

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1697

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1698

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1699

C₅H₁₂O

3-Pentanol

¹A

C₁

1700

C₄F₂

difluorobutadiyne

1701

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1702

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1703

C₂ClF₃

Ethene, chlorotrifluoro-

1704

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1705

CFClCClF

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

¹A_G

C_2h

1706

CFClCFCl

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

¹A₁

C_2v

1707

C₂Br₄

tetrabromoethene

1708

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1709

SiF₅^-

silicon pentafluoride anion

1710

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1711

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1712

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1713

SF₅

Sulfur pentafluoride

²A₁

C_4v

1714

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1715

BrF₅

bromine pentafluoride

¹A₁

C_4v

1716

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1717

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1718

CHFClCHClF

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

¹A_G

C_i

1719

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1720

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1721

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1722

CHFClCHFCl

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

¹A

C₂

1723

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1724

CHCl₂CHCl₂

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

1725

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1726

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1727

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1728

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1729

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1730

C₄H₈O₂

Butanoic acid

¹A

C₁

1731

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1732

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1733

C₇H₈

Norbornadiene

¹A₁

C_2v

1734

C₇H₁₂

Norbornane

¹A₁

C_2v

1735

C₇H₁₄

cycloheptane

¹A

C₂

1736

CH(CN)₃

tricyanomethane

1737

HN=C=C(CN)₂

Dicyanoketenimine

1738

C₆H₁₃N

cyclohexanamine

¹A

C₁

1739

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1740

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1741

C₅H₈O₂

Acetylacetone

¹A

C₂

1742

C₇H₁₀

Norbornene

1743

C₆H₁₂O

Oxepane

1744

F₂CCCF₂

tetrafluoroallene

1745

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1746

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1747

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1748

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1749

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1750

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1751

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1752

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1753

C₈H₆

Calicene

¹A₁

C_2v

1754

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1755

C₈H₆

Pentalene

¹A_g

C_2h

1756

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1757

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1758

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1759

S₄N₄

Tetrasulfur tetranitride

1760

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1761

C₅H₉NO₂

Proline

¹A

C₁

1762

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1763

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1764

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1765

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1766

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1767

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1768

CF₂ClCF₂Cl

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

¹A_g

C_2h

1769

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1770

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1771

C₆H₄Cl₂

1,4-dichlorobenzene

1772

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1773

C₉H₈

Indene

¹A^'

C_s

1774

C₉H₈

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

¹A₁

D_2d

1775

C₉H₂₀

Nonane

¹A₁

C_2v

1776

C(CN)₄

tetracyanomethane

¹A₁

T_d

1777

C₅H₄N₄

purine

¹A

C_s

1778

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1779

C₆H₅COOH

benzoic acid

¹A^'

C_s

1780

CH₃COC₆H₅

acetophenone

¹A

C₁

1781

C₃Cl₃N₃

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

¹A₁^'

D_3h

1782

C₃F₆

hexafluoropropene

1783

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1784

C₈H₁₈O

1-Octanol

1785

C₁₀H₈

Azulene

¹A₁

C_2v

1786

C₁₀H₈

naphthalene

¹A_g

D_2h

1787

C₁₀H₁₀

bullvalene

1788

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1789

C₁₀H₂₂

Decane

¹A_G

C_2h

1790

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1791

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1792

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1793

C₁₂H₈

biphenylene

¹A_g

D_2h

1794

C₁₂H₁₀

Heptalene

¹A

C₂

1795

S₂F₁₀

disulphur decafluoride

1796

C₁₃H₁₀

Fluorene

1797

C₁₄H₁₄

Bibenzyl

¹A

C₂

1798

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1799

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1800

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1801

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	LiH^-	lithium hydride anion	lih-
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	BeH^-	berylium monohydride anion	beh-
8	ZnH	Zinc monohydride	znh
9	BH^-	boron monohydride anion	bh-
10	BH⁺	boron monohydride cation	bh+
11	Ti^-	Titanium atom anion	ti-
12	Ti⁺	Titanium atom cation	ti+
13	Sn	Tin atom	sn
14	Sn⁺	Tin cation	sn+
15	CH⁺	Methylidyne cation	ch+
16	SnH₄	Stannane	snh4
17	Sb	Antimony atom	sb
18	NH^-	Imidogen anion	nh-
19	SbH	Antimony monohydride	sbh
20	SbH₃	Stibine	sbh3
21	Cr	Chromium atom	cr
22	Te	Tellurium atom	te
23	Te⁺	Tellurium atom cation	te+
24	TeH	Telluryl radical	teh
25	H₂Te	Hydrogen Telluride	h2te
26	Mn	Manganese atom	mn
27	I	Iodine atom	iodine
28	I^-	Iodine atom anion	iodine-
29	I⁺	Iodine atom cation	iodine+
30	HI	Hydrogen iodide	hi
31	HI⁺	Hydrogen iodide cation	hi+
32	H₂I⁺	Iodonium	h2i+
33	Fe	Iron atom	fe
34	Xe	Xenon atom	xe
35	NeH	neon hydrogen	neh
36	NeH⁺	neon hydrogen cation	neh+
37	XeH⁺	Xenon, protonated	xeh+
38	Co	Cobalt atom	cobalt
39	Ni	Nickel atom	ni
40	Cu₂	Copper diatomic	cu2
41	Be₂^-	Beryllium diatomic anion	be2-
42	C₂H⁺	Ethynyl cation	c2h+
43	ZnCH₃	Zinc monomethyl	znch3
44	AlN^-	aluminum mononitride anion	aln-
45	BN⁺	boron nitride cation	bn+
46	CP⁺	carbon monophosphide cation	cp+
47	TiN	Titanium mononitride	tin
48	PN⁺	phosphorus nitride cation	pn+
49	SbN	Antimony nitride	sbn
50	HNB	hydrogen nitrogen boron	hnb
51	CH₃NH₃⁺	protonated methylamine	ch3nh3+
52	NaO^-	sodium oxide anion	nao-
53	BO^-	boron monoxide anion	bo-
54	BO⁺	boron monoxide cation	bo+
55	CS⁺	carbon monosulfide cation	cs+
56	CSe⁺	Carbon monoselenide cation	cse+
57	TeO	Tellurium monoxide	teo
58	Te₂	Tellurium diatomic	te2
59	HCS^-	Thioformyl anion	hcs-
60	H₂ONH₃	Water Ammonia Dimer	h2onh3
61	LiI	Lithium Iodide	lii
62	NaI	Sodium Iodide	nai
63	KI	Potassium Iodide	ki
64	CaF	Calcium monofluoride	caf
65	CaCl	calcium monochloride	cacl
66	ZnF^-	Zinc monofluoride anion	znf-
67	ZnF⁺	Zinc monofluoride cation	znf+
68	ZnCl	Zinc monochloride	zncl
69	BF^-	Boron monofluoride anion	bf-
70	BF⁺	Boron monofluoride cation	bf+
71	AlI	Aluminum monoiodide	ali
72	CF^-	carbon monofluoride anion	cf-
73	CF⁺	carbon monofluoride cation	cf+
74	SbF	Antimony monofluoride	sbf
75	SbCl	Antimony monochloride	sbcl
76	IO	Iodine monoxide	io
77	ClF^-	clorine monofluoride anion	clf-
78	IF	Iodine monofluoride	if
79	ICl	Iodine monochloride	icl
80	IBr	Iodine monobromide	ibr
81	I₂	Iodine diatomic	i2
82	I₂⁺	Iodine diatomic cation	i2+
83	HOI	Hypoiodous acid	hoi
84	FHF	Hydrogen difluoride	fhf
85	CH₃I	methyl iodide	ch3i
86	SiH₃I	Silyl Iodide	sih3i
87	CuCN	Copper cyanide	cucn
88	HCNN	diazomethyl radical	hcnn
89	CH₂N₂	diazirine	ch2n2
90	CH₂CHNH₂	aminoethene	aminoethene
91	NH₂BHNH₂	diaminoborane	nh2bhnh2
92	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
93	CNO^-	fulminate	cno-
94	SCN	thiocyanato radical	scn
95	SCTe	Carbon sulfide Telluride	scte
96	NSO	sulfinyl amidogen	NSO
97	TeO₂	Tellurium Dioxide	teo2
98	CS₂H⁺	Carbon disulfide, protonated	cs2h+
99	HCO₂^-	formate anion	hco2-
100	HNNO	nitrosoazane	hnno
101	CH₃CO^-	Acetyl anion	ch3co-
102	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
103	CH₃OOH	Methyl peroxide	ch3ooh
104	H₂OH₂CO	water formaldehyde dimer	h2oh2co
105	CH₃OHH₂O	methanol water dimer	ch3ohh2o
106	H₂OCH₃OH	water methanol dimer	h2och3oh
107	ZnF₂	Zinc difluoride	znf2
108	ICN	Cyanogen iodide	icn
109	ZnCl₂	Zinc dichloride	zncl2
110	INO	Nitrosyl iodide	ino
111	I₃^-	triiodide	i3-
112	CH₂FI	fluoroiodomethane	ch2fi
113	CH₂ClI	chloroiodomethane	ch2cli
114	CH₂BrI	bromoiodomethane	ch2bri
115	CH₂I₂	Diiodomethane	ch2i2
116	CH₂CHF⁺	fluoroethene cation	ch2chf+
117	C₂H₃I	Vinyl iodide	c2h3i
118	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
119	C₂H₅I	Ethyl iodide	c2h5i
120	XeF₂	Xenon difluoride	xef2
121	H₂CCCCH₂	Butatriene	h2cccch2
122	B(CH₃)₃	trimethylborane	bme3
123	C(CH₃)₃	Tert-butyl radical	tbutyl
124	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
125	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
126	SiH(CH₃)₃	trimethylsilane	trimsi
127	C₃H₇N	Azetidine	azet
128	Li₂O₂	dilithium dioxide	li2o2
129	TeO₃	Tellurium trioxide	teo3
130	C₂H₂CO	cyclopropenone	c2h2co
131	HCCCHO	2-propynal	hcccho
132	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
133	H₂CS₃	thiocarbonic acid	h2cs3
134	H₃BO₃	Boric acid	h3bo3
135	C₃H₄O	2-Propyn-1-ol	c107197
136	C₃H₄O	Methylketene	c6004440
137	NH₂CONH₂⁺	Urea cation	urea+
138	NH₂CSNH₂	Thiourea	thiourea
139	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
140	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
141	HCOOHH₂O	Formic acid water dimer	hcoohh2o
142	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
143	C₂H₆O₂	1,2-Ethanediol	ethdiol
144	CH₃SOCH₃	Dimethyl sulfoxide	dmso
145	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
146	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
147	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
148	C₃H₇SH	1-Propanethiol	prsh
149	CH₃CHSHCH₃	2-Propanethiol	isoprsh
150	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
151	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
152	Na₂F₂	Sodium Fluoride Dimer	na2f2
153	AlBr₃	Aluminum Bromide	albr3
154	ClO₃	Chlorine trioxide	clo3
155	BrO₃^-	Bromate anion	bro3-
156	SiCl₃	trichlorosilyl radical	sicl3
157	SbF₃	Antimony Trifluoride	sbf3
158	SbCl₃	Antimony Trichloride	sbcl3
159	AsBr₃	Arsenic tribromide	asbr3
160	NI₃	Nitrogen triiodide	ni3
161	PI₃	Phosphorus triiodide	pi3
162	IF₃	iodone trifluoride	if3
163	CHF₂I	difluoroiodomethane	chf2i
164	CHFClI	fluorochloroiodomethane	chfcli
165	CHCl₂I	dichloroiodomethane	chcl2i
166	CHI₃	Iodoform	chi3
167	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
168	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
169	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
170	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
171	CH₂CFCH₃	2-fluoropropene	2fpro
172	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
173	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
174	C₅H₆	1,3-Cyclopentadiene	c542927
175	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
176	C₅H₆	3-Penten-1-yne, (E)-	c2004695
177	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
178	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
179	C₅H₆	Cyclopropylacetylene	c6746947
180	C₅H₇	1,3-pentadienyl radical	pdyl
181	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
182	C₅H₈	1,2-Pentadiene	c591957
183	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
184	C₅H₈	1,3-Pentadiene, (E)-	c2004708
185	C₅H₈	2,3-Pentadiene	c591968
186	C₅H₈	Cyclobutane, methylene-	c1120565
187	C₅H₈	Cyclopentene	c142290
188	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
189	C₅H₁₀	1-Butene, 2-methyl-	c563462
190	C₅H₁₀	2-Butene, 2-methyl-	c513359
191	C₅H₁₀	2-Pentene, (E)-	c646048
192	C₅H₁₀	2-Pentene, (Z)-	c627203
193	C₅H₁₀	Cyclopentane	c287923
194	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
195	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
196	C₅H₁₂	Butane, 2-methyl-	buta2
197	C₅H₁₂	Pentane	pentane
198	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
199	C₂H₃N₃	1H-1,2,4-Triazole	c288880
200	C₃H₄N₂	1H-Pyrazole	1hpyraz
201	C₄H₅N	(E)-2-Butenenitrile	c627269
202	C₄H₅N	(Z)-2-Butenenitrile	c1190767
203	C₄H₅N	2H-pyrrole	pyrrole2
204	C₄H₅N	3H-pyrrole	pyrrole3
205	C₄H₅N	Cyclopropanecarbonitrile	c5500210
206	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
207	C₃H₆N₂	3-Aminopropionitrile	c151188
208	C₅H₈	Bicyclo[2.1.0]pentane	c185944
209	C₅H₈	Spiropentane	c157404
210	C₄H₉N	Cyclobutylamine	cbam
211	C₄H₉N	Pyrrolidine	pyrrolidine
212	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
213	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
214	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
215	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
216	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
217	SO₄^--	sulfate	so4--
218	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
219	CHOCOOH	oxo acetic acid	oaa
220	H₂SO₄	Sulfuric acid	h2so4
221	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
222	CH₃NO₃	Methyl nitrate	ch3no3
223	C₄H₄O	Furan	furan
224	C₄H₄O⁺	Furan cation	furan+
225	C₄H₄S	Thiophene	furans
226	C₃H₄O₂	β–Propiolactone	beta
227	C₃H₄O₂	2-Propenoic acid	propenoic2
228	C₂H₄O₃	trioxolane124	triox
229	CH₂CHCONH₂	Acrylamide	c79061
230	CH₅N₃S	Hydrazinecarbothioamide	c79196
231	H₂NCH₂COOH	Glycine	glycine
232	C₄H₆O	cis-2-butenal	butenal2c
233	C₄H₆O	Cyclobutanone	cbutone
234	C₄H₆O	Furan, 2,3-dihydro-	furan23h
235	CHOCHCHCH₃	2-Butenal	butenal2
236	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
237	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
238	C₂H₆N₂O	Urea, methyl-	c598505
239	C₃H₆O₂	1,3-Dioxolane	dioxolane
240	C₃H₇NO	dimethylformamide	dmf
241	C₃H₇NO	Propanamide	propanam
242	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
243	C₄H₈O	Cyclobutanol	c2919235
244	C₄H₈O	Furan, tetrahydro-	thf
245	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
246	CH₃COCH₂CH₃	2-Butanone	buta2one
247	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
248	CHOCH₂CH₂CH₃	Butanal	butanal
249	C₃H₈O₂	1,3-Propanediol	c504632
250	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
251	C₃H₈O₂	Methane, dimethoxy-	c109875
252	C₃H₈O₂	Propylene glycol	c57556
253	C₃H₈S₂	1,3-Propanedithiol	c109808
254	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
255	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
256	C₄H₁₀O	Ethoxy ethane	etoet
257	C₄H₁₀O	Propane, 2-methoxy-	c598538
258	C₄H₁₀O⁺	1-Butanol cation	butanol1+
259	C₂H₅SC₂H₅	Diethyl sulfide	etset
260	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
261	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
262	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
263	CCl₄⁺	Carbon tetrachloride cation	ccl4+
264	CF₃I	trifluoroiodomethane	cf3i
265	CCl₃I	trichloroiodomethane	ccl3i
266	CFClBrI	fluorochlorobromoiodomethane	cfclbri
267	CF₂I₂	difluorodiiodomethane	cf2i2
268	CCl₂I₂	dichlorodiiodomethane	ccl2i2
269	CBr₃I	tribromoiododmethane	cbr3i
270	CI₄	tetraiodomethane	ci4
271	SiI₄	silicon tetraiodide	sii4
272	CHClCCl₂	Trichloroethylene	chclccl2
273	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
274	HSO₃F	Fluorosulfonic acid	hso3f
275	CHClCCHCl	1,3-dichloroallene	chclcchcl
276	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
277	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
278	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
279	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
280	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
281	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
282	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
283	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
284	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
285	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
286	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
287	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
288	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
289	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
290	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
291	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
292	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
293	C₄H₉F	1-fluorobutane	butaf1
294	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
295	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
296	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
297	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
298	XeF₄	Xenon tetrafluoride	xef4
299	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
300	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
301	C₆H₅	phenyl	phenyl
302	C₆H₆	2,4-Hexadiyne	hexadiyne
303	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
304	C₆H₆	Benzene	benzene
305	C₆H₆⁺	Benzene cation	c6h6+
306	C₆H₈	(E)-hexa-1,3,5-triene	c821078
307	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
308	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
309	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
310	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
311	C₆H₈	3-Methylenecyclopentene	c930267
312	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
313	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
314	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
315	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
316	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
317	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
318	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
319	C₆H₁₀	1-Hexyne	hexyne1
320	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
321	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
322	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
323	C₆H₁₀	2-Hexyne	c764352
324	C₆H₁₀	cyclohexene	cyclohexene
325	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
326	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
327	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
328	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
329	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
330	C₆H₁₂	(E)-2-Hexene	e2hexene
331	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
332	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
333	C₆H₁₂	(Z)-hex-2-ene	z2hexene
334	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
335	C₆H₁₂	3-methylenepentane	c760214
336	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
337	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
338	C₆H₁₂	Cyclohexane	cyclohexane
339	C₆H₁₂	Cyclopentane, methyl-	c96377
340	C₆H₁₂	Ethylcyclobutane	c4806615
341	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
342	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
343	C₆H₁₄	Hexane	hexane
344	C₆H₁₄	Pentane, 2-methyl-	penta2
345	C₆H₁₄	Pentane, 3-methyl-	penta3
346	C₄N₂	2-Butynedinitrile	c4n2
347	C₂H₂N₄	sym-tetrazine	ttz
348	C₃H₃N₃	1,3,5-Triazine	triazine135
349	CH₃N₅	5-Aminotetrazole	c4418615
350	C₄H₄N₂	1,3-Diazine	diazine13
351	C₄H₄N₂	Pyrazine	pyrazine
352	C₄H₄N₂	Pyridazine	pyridazine
353	C₄H₄N₂	Succinonitrile	c110612
354	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
355	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
356	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
357	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
358	C₅H₅N	E-2,4-pentadienenitrile	bdcn
359	C₅H₅N	Pyridine	pyridine
360	B₃N₃H₆	borazine	borazine
361	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
362	C₅H₇N	(E)-2-Pentenenitrile	c26294984
363	C₅H₇N	(E)-3-Pentenenitrile	c16529661
364	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
365	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
366	C₅H₇N	Cyclobutanecarbonitrile	c4426113
367	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
368	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
369	C₅H₉N	Pentanenitrile	c110598
370	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
371	C₅H₁₁N	Cyclopentanamine	cypentam
372	C₅H₁₁N	Piperidine	piper
373	C₄H₁₂N₂	1,2-Butanediamine	c4426486
374	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
375	Li₂CO₃	Lithium Carbonate	li2co3
376	C₂O₄^--	oxalate anion	c2o4
377	C₂H₃NO₃	Oxamic acid	oxamic
378	C₄H₄O₂	2(5H)-Furanone	furanone
379	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
380	C₂H₄N₂O₂	Oxalamide	oxalamide
381	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
382	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
383	C₄H₅NO	3-Methylisoxazole	isox3m
384	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
385	C₄H₅NS	4-Methylthiazole	c693958
386	C₅H₆S	Thiophene, 2-methyl-	c554143
387	C₅H₆S	Thiophene, 3-methyl-	c616444
388	C₄H₆O₂	2,3-Butanedione	c431038
389	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
390	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
391	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
392	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
393	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
394	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
395	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
396	C₄H₆OS	Vinyl sulfoxide	c1115157
397	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
398	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
399	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
400	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
401	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
402	C₄H₇NO	2-Pyrrolidinone	c616455
403	C₄H₇NO	Methacrylamide	c79390
404	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
405	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
406	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
407	NH₂COOC₂H₅	Urethane	urethane
408	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
409	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
410	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
411	NH₂CONHC₂H₅	Urea, ethyl-	c625525
412	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
413	C₄H₈O₂	1,4-Dioxane	dioxan14
414	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
415	C₄H₈OS	s-Ethyl thioacetate	c625605
416	C₃H₈O₃	1,2,3-Propanetriol	glycerin
417	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
418	C₄H₉NO	Butanamide	c541355
419	C₄H₉NO	Propanamide, 2-methyl-	c563837
420	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
421	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
422	C₅H₁₀O	2-Pentanone	mpk
423	C₅H₁₀O	Cyclopentanol	c96413
424	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
425	C₅H₁₀O	Pentanal	pal
426	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
427	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
428	C₅H₁₀S	Cyclopentanethiol	c1679078
429	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
430	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
431	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
432	C₄H₁₀O₂	1,3-Butanediol	budiol13
433	C₄H₁₀O₂	1,4-Butanediol	budiol14
434	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
435	C₄H₁₀OS	Diethyl sulfoxide	c70291
436	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
437	C₄H₁₁NO	Diethylhydroxylamine	c3710847
438	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
439	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
440	C₅H₁₂O	1-Pentanol	pentanol1
441	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
442	C₅H₁₂O	2-Pentanol	peol2
443	C₅H₁₂O	Butane, 1-methoxy-	meobu
444	C₅H₁₂O	Propane, 1-ethoxy-	proet
445	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
446	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
447	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
448	C₅H₁₂S	1-Pentanethiol	c110667
449	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
450	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
451	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
452	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
453	C₅H₁₂S	Ethyl propyl sulfide	c4110503
454	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
455	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
456	CF₃CN	Acetonitrile, trifluoro-	cf3cn
457	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
458	B₂F₄	Diboron tetrafluoride	b2f4
459	C₂F₄	Tetrafluoroethylene	c2f4
460	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
461	C₂FCl₃	fluorotrichloroethene	c2fcl3
462	C₂Cl₄	Tetrachloroethylene	c2cl4
463	PCl₅	Phosphorus pentachloride	pcl5
464	SbCl₅	Antimony pentachloride	sbcl5
465	ClF₅	chlorinepentafluoride	clf5
466	IF₅	pentafluoroiodine	if5
467	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
468	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
469	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
470	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
471	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
472	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
473	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
474	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
475	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
476	C₆H₅CH₂	benzyl radical	benzyl
477	C₆H₅CH₃	toluene	toluene
478	C₇H₈	cycloheptatriene	cht
479	C₇H₈	Quadricyclane	qucy
480	C₇H₁₆	2-methylhexane	2mhex
481	C₇H₁₆	3-methylhexane	hex3m
482	C₇H₁₆	heptane	heptane
483	C₆H₇N	2-Methylpyridine	mp
484	C₆H₅NH₂	aniline	aniline
485	C₆H₁₅N	triethylamine	tea
486	N₂O₅	Dinitrogen pentoxide	n2o5
487	C₄H₂O₃	Maleic Anhydride	malan
488	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
489	C₅H₄O₂	furfural	furfural
490	C₆H₅O	phenoxy radical	phenoxy
491	C₅H₅NO	2(1H)-Pyridinone	c72762006
492	C₅H₅NO	2(3H)-Pyridinone	c9000048
493	C₅H₅NO	2(5H)-Pyridinone	c9000037
494	C₅H₅NO	2-Pyridinol	c109104
495	C₅H₅NO	3(2H)-Pyridinone	c9000004
496	C₅H₅NO	3(4H)-Pyridinone	c9000026
497	C₅H₅NO	3(6H)-Pyridinone	c9000015
498	C₅H₅NO	3-Pyridinol	c109002
499	C₅H₅NO	4(1H)-Pryidinone	c9000060
500	C₅H₅NO	4(3H)-Pryidinone	c9000059

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

LiH^-

lithium hydride anion

lih-

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

ZnH

Zinc monohydride

znh

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH⁺

Methylidyne cation

ch+

SnH₄

Stannane

snh4

Antimony atom

NH^-

Imidogen anion

nh-

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH

neon hydrogen

neh

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

Be₂^-

Beryllium diatomic anion

be2-

C₂H⁺

Ethynyl cation

c2h+

ZnCH₃

Zinc monomethyl

znch3

AlN^-

aluminum mononitride anion

aln-

BN⁺

boron nitride cation

bn+

CP⁺

carbon monophosphide cation

cp+

TiN

Titanium mononitride

tin

PN⁺

phosphorus nitride cation

pn+

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

CH₃NH₃⁺

protonated methylamine

ch3nh3+

NaO^-

sodium oxide anion

nao-

BO^-

boron monoxide anion

bo-

BO⁺

boron monoxide cation

bo+

CS⁺

carbon monosulfide cation

cs+

CSe⁺

Carbon monoselenide cation

cse+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

HCS^-

Thioformyl anion

hcs-

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

ZnCl

Zinc monochloride

zncl

BF^-

Boron monofluoride anion

bf-

BF⁺

Boron monofluoride cation

bf+

AlI

Aluminum monoiodide

ali

CF^-

carbon monofluoride anion

cf-

CF⁺

carbon monofluoride cation

cf+

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₂N₂

diazirine

ch2n2

CH₂CHNH₂

aminoethene

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

CNO^-

fulminate

cno-

SCN

thiocyanato radical

scn

SCTe

Carbon sulfide Telluride

scte

NSO

sulfinyl amidogen

NSO

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HCO₂^-

formate anion

hco2-

100

HNNO

nitrosoazane

hnno

101

CH₃CO^-

Acetyl anion

ch3co-

102

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

103

CH₃OOH

Methyl peroxide

ch3ooh

104

H₂OH₂CO

water formaldehyde dimer

h2oh2co

105

CH₃OHH₂O

methanol water dimer

ch3ohh2o

106

H₂OCH₃OH

water methanol dimer

h2och3oh

107

ZnF₂

Zinc difluoride

znf2

108

ICN

Cyanogen iodide

icn

109

ZnCl₂

Zinc dichloride

zncl2

110

INO

Nitrosyl iodide

ino

111

I₃^-

triiodide

i3-

112

CH₂FI

fluoroiodomethane

ch2fi

113

CH₂ClI

chloroiodomethane

ch2cli

114

CH₂BrI

bromoiodomethane

ch2bri

115

CH₂I₂

Diiodomethane

ch2i2

116

CH₂CHF⁺

fluoroethene cation

ch2chf+

117

C₂H₃I

Vinyl iodide

c2h3i

118

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

119

C₂H₅I

Ethyl iodide

c2h5i

120

XeF₂

Xenon difluoride

xef2

121

H₂CCCCH₂

Butatriene

h2cccch2

122

B(CH₃)₃

trimethylborane

bme3

123

C(CH₃)₃

Tert-butyl radical

tbutyl

124

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

125

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

126

SiH(CH₃)₃

trimethylsilane

trimsi

127

C₃H₇N

Azetidine

azet

128

Li₂O₂

dilithium dioxide

li2o2

129

TeO₃

Tellurium trioxide

teo3

130

C₂H₂CO

cyclopropenone

c2h2co

131

HCCCHO

2-propynal

hcccho

132

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

133

H₂CS₃

thiocarbonic acid

h2cs3

134

H₃BO₃

Boric acid

h3bo3

135

C₃H₄O

2-Propyn-1-ol

c107197

136

C₃H₄O

Methylketene

c6004440

137

NH₂CONH₂⁺

Urea cation

urea+

138

NH₂CSNH₂

Thiourea

thiourea

139

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

140

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

141

HCOOHH₂O

Formic acid water dimer

hcoohh2o

142

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

143

C₂H₆O₂

1,2-Ethanediol

ethdiol

144

CH₃SOCH₃

Dimethyl sulfoxide

dmso

145

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

146

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

147

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

148

C₃H₇SH

1-Propanethiol

prsh

149

CH₃CHSHCH₃

2-Propanethiol

isoprsh

150

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

151

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

152

Na₂F₂

Sodium Fluoride Dimer

na2f2

153

AlBr₃

Aluminum Bromide

albr3

154

ClO₃

Chlorine trioxide

clo3

155

BrO₃^-

Bromate anion

bro3-

156

SiCl₃

trichlorosilyl radical

sicl3

157

SbF₃

Antimony Trifluoride

sbf3

158

SbCl₃

Antimony Trichloride

sbcl3

159

AsBr₃

Arsenic tribromide

asbr3

160

NI₃

Nitrogen triiodide

ni3

161

PI₃

Phosphorus triiodide

pi3

162

IF₃

iodone trifluoride

if3

163

CHF₂I

difluoroiodomethane

chf2i

164

CHFClI

fluorochloroiodomethane

chfcli

165

CHCl₂I

dichloroiodomethane

chcl2i

166

CHI₃

Iodoform

chi3

167

CHClCHCl

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

chclchcle

168

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

169

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

170

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

171

CH₂CFCH₃

2-fluoropropene

2fpro

172

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

173

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

174

C₅H₆

1,3-Cyclopentadiene

c542927

175

C₅H₆

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

c78808

176

C₅H₆

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

c2004695

177

C₅H₆

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

c1574409

178

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

179

C₅H₆

Cyclopropylacetylene

c6746947

180

C₅H₇

1,3-pentadienyl radical

pdyl

181

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

182

C₅H₈

1,2-Pentadiene

c591957

183

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

184

C₅H₈

1,3-Pentadiene, (E)-

c2004708

185

C₅H₈

2,3-Pentadiene

c591968

186

C₅H₈

Cyclobutane, methylene-

c1120565

187

C₅H₈

Cyclopentene

c142290

188

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

189

C₅H₁₀

1-Butene, 2-methyl-

c563462

190

C₅H₁₀

2-Butene, 2-methyl-

c513359

191

C₅H₁₀

2-Pentene, (E)-

c646048

192

C₅H₁₀

2-Pentene, (Z)-

c627203

193

C₅H₁₀

Cyclopentane

c287923

194

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

195

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

196

C₅H₁₂

Butane, 2-methyl-

buta2

197

C₅H₁₂

Pentane

pentane

198

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

199

C₂H₃N₃

1H-1,2,4-Triazole

c288880

200

C₃H₄N₂

1H-Pyrazole

1hpyraz

201

C₄H₅N

(E)-2-Butenenitrile

c627269

202

C₄H₅N

(Z)-2-Butenenitrile

c1190767

203

C₄H₅N

2H-pyrrole

pyrrole2

204

C₄H₅N

3H-pyrrole

pyrrole3

205

C₄H₅N

Cyclopropanecarbonitrile

c5500210

206

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

207

C₃H₆N₂

3-Aminopropionitrile

c151188

208

C₅H₈

Bicyclo[2.1.0]pentane

c185944

209

C₅H₈

Spiropentane

c157404

210

C₄H₉N

Cyclobutylamine

cbam

211

C₄H₉N

Pyrrolidine

pyrrolidine

212

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

213

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

214

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

215

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

216

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

217

SO₄^--

sulfate

so4--

218

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

219

CHOCOOH

oxo acetic acid

oaa

220

H₂SO₄

Sulfuric acid

h2so4

221

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

222

CH₃NO₃

Methyl nitrate

ch3no3

223

C₄H₄O

Furan

furan

224

C₄H₄O⁺

Furan cation

furan+

225

C₄H₄S

Thiophene

furans

226

C₃H₄O₂

β–Propiolactone

beta

227

C₃H₄O₂

2-Propenoic acid

propenoic2

228

C₂H₄O₃

trioxolane124

triox

229

CH₂CHCONH₂

Acrylamide

c79061

230

CH₅N₃S

Hydrazinecarbothioamide

c79196

231

H₂NCH₂COOH

Glycine

glycine

232

C₄H₆O

cis-2-butenal

butenal2c

233

C₄H₆O

Cyclobutanone

cbutone

234

C₄H₆O

Furan, 2,3-dihydro-

furan23h

235

CHOCHCHCH₃

2-Butenal

butenal2

236

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

237

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

238

C₂H₆N₂O

Urea, methyl-

c598505

239

C₃H₆O₂

1,3-Dioxolane

dioxolane

240

C₃H₇NO

dimethylformamide

dmf

241

C₃H₇NO

Propanamide

propanam

242

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

243

C₄H₈O

Cyclobutanol

c2919235

244

C₄H₈O

Furan, tetrahydro-

thf

245

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

246

CH₃COCH₂CH₃

2-Butanone

buta2one

247

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

248

CHOCH₂CH₂CH₃

Butanal

butanal

249

C₃H₈O₂

1,3-Propanediol

c504632

250

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

251

C₃H₈O₂

Methane, dimethoxy-

c109875

252

C₃H₈O₂

Propylene glycol

c57556

253

C₃H₈S₂

1,3-Propanedithiol

c109808

254

C₄H₁₀O

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

butanol2

255

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

256

C₄H₁₀O

Ethoxy ethane

etoet

257

C₄H₁₀O

Propane, 2-methoxy-

c598538

258

C₄H₁₀O⁺

1-Butanol cation

butanol1+

259

C₂H₅SC₂H₅

Diethyl sulfide

etset

260

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

261

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

262

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

263

CCl₄⁺

Carbon tetrachloride cation

ccl4+

264

CF₃I

trifluoroiodomethane

cf3i

265

CCl₃I

trichloroiodomethane

ccl3i

266

CFClBrI

fluorochlorobromoiodomethane

cfclbri

267

CF₂I₂

difluorodiiodomethane

cf2i2

268

CCl₂I₂

dichlorodiiodomethane

ccl2i2

269

CBr₃I

tribromoiododmethane

cbr3i

270

CI₄

tetraiodomethane

ci4

271

SiI₄

silicon tetraiodide

sii4

272

CHClCCl₂

Trichloroethylene

chclccl2

273

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

274

HSO₃F

Fluorosulfonic acid

hso3f

275

CHClCCHCl

1,3-dichloroallene

chclcchcl

276

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

277

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

278

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

279

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

280

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

281

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

282

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

283

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

284

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

285

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

286

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

287

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

288

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

289

CH₃CClCHCH₃

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

bute2cl2e

290

CH₃CClCHCH₃

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

bute2cl2z

291

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

292

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

293

C₄H₉F

1-fluorobutane

butaf1

294

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

295

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

296

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

297

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

298

XeF₄

Xenon tetrafluoride

xef4

299

C₆H₄

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

c6h4e

300

C₆H₄

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

c6h4z

301

C₆H₅

phenyl

302

C₆H₆

2,4-Hexadiyne

hexadiyne

303

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

304

C₆H₆

Benzene

benzene

305

C₆H₆⁺

Benzene cation

c6h6+

306

C₆H₈

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

c821078

307

C₆H₈

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

hexatri135

308

C₆H₈

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

hetr234c

309

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

310

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

311

C₆H₈

3-Methylenecyclopentene

c930267

312

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

313

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

314

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

315

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

316

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

317

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

318

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

319

C₆H₁₀

1-Hexyne

hexyne1

320

C₆H₁₀

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

hexdi24ee

321

C₆H₁₀

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

hexdi24ez

322

C₆H₁₀

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

hexdi24zz

323

C₆H₁₀

2-Hexyne

c764352

324

C₆H₁₀

cyclohexene

325

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

326

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

327

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

328

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

329

C₆H₁₂

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

dmcb12t

330

C₆H₁₂

(E)-2-Hexene

e2hexene

331

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

332

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

333

C₆H₁₂

(Z)-hex-2-ene

z2hexene

334

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

335

C₆H₁₂

3-methylenepentane

c760214

336

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

337

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

338

C₆H₁₂

Cyclohexane

cyclohexane

339

C₆H₁₂

Cyclopentane, methyl-

c96377

340

C₆H₁₂

Ethylcyclobutane

c4806615

341

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

342

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

343

C₆H₁₄

Hexane

hexane

344

C₆H₁₄

Pentane, 2-methyl-

penta2

345

C₆H₁₄

Pentane, 3-methyl-

penta3

346

C₄N₂

2-Butynedinitrile

c4n2

347

C₂H₂N₄

sym-tetrazine

ttz

348

C₃H₃N₃

1,3,5-Triazine

triazine135

349

CH₃N₅

5-Aminotetrazole

c4418615

350

C₄H₄N₂

1,3-Diazine

diazine13

351

C₄H₄N₂

Pyrazine

pyrazine

352

C₄H₄N₂

Pyridazine

pyridazine

353

C₄H₄N₂

Succinonitrile

c110612

354

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

355

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

356

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

357

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

358

C₅H₅N

E-2,4-pentadienenitrile

bdcn

359

C₅H₅N

Pyridine

pyridine

360

B₃N₃H₆

borazine

361

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

362

C₅H₇N

(E)-2-Pentenenitrile

c26294984

363

C₅H₇N

(E)-3-Pentenenitrile

c16529661

364

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

365

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

366

C₅H₇N

Cyclobutanecarbonitrile

c4426113

367

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

368

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

369

C₅H₉N

Pentanenitrile

c110598

370

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

371

C₅H₁₁N

Cyclopentanamine

cypentam

372

C₅H₁₁N

Piperidine

piper

373

C₄H₁₂N₂

1,2-Butanediamine

c4426486

374

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

375

Li₂CO₃

Lithium Carbonate

li2co3

376

C₂O₄^--

oxalate anion

c2o4

377

C₂H₃NO₃

Oxamic acid

oxamic

378

C₄H₄O₂

2(5H)-Furanone

furanone

379

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

380

C₂H₄N₂O₂

Oxalamide

oxalamide

381

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

382

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

383

C₄H₅NO

3-Methylisoxazole

isox3m

384

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

385

C₄H₅NS

4-Methylthiazole

c693958

386

C₅H₆S

Thiophene, 2-methyl-

c554143

387

C₅H₆S

Thiophene, 3-methyl-

c616444

388

C₄H₆O₂

2,3-Butanedione

c431038

389

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

390

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

391

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

392

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

393

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

394

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

395

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

396

C₄H₆OS

Vinyl sulfoxide

c1115157

397

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

398

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

399

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

400

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

401

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

402

C₄H₇NO

2-Pyrrolidinone

c616455

403

C₄H₇NO

Methacrylamide

c79390

404

C₄H₇NO

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

c1120645

405

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

406

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

407

NH₂COOC₂H₅

Urethane

urethane

408

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

409

C₅H₈O

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

c1487156

410

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

411

NH₂CONHC₂H₅

Urea, ethyl-

c625525

412

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

413

C₄H₈O₂

1,4-Dioxane

dioxan14

414

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

415

C₄H₈OS

s-Ethyl thioacetate

c625605

416

C₃H₈O₃

1,2,3-Propanetriol

glycerin

417

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

418

C₄H₉NO

Butanamide

c541355

419

C₄H₉NO

Propanamide, 2-methyl-

c563837

420

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

421

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

422

C₅H₁₀O

2-Pentanone

mpk

423

C₅H₁₀O

Cyclopentanol

c96413

424

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

425

C₅H₁₀O

Pentanal

pal

426

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

427

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

428

C₅H₁₀S

Cyclopentanethiol

c1679078

429

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

430

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

431

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

432

C₄H₁₀O₂

1,3-Butanediol

budiol13

433

C₄H₁₀O₂

1,4-Butanediol

budiol14

434

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

435

C₄H₁₀OS

Diethyl sulfoxide

c70291

436

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

437

C₄H₁₁NO

Diethylhydroxylamine

c3710847

438

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

439

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

440

C₅H₁₂O

1-Pentanol

pentanol1

441

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

442

C₅H₁₂O

2-Pentanol

peol2

443

C₅H₁₂O

Butane, 1-methoxy-

meobu

444

C₅H₁₂O

Propane, 1-ethoxy-

proet

445

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

446

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

447

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

448

C₅H₁₂S

1-Pentanethiol

c110667

449

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

450

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

451

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

452

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

453

C₅H₁₂S

Ethyl propyl sulfide

c4110503

454

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

455

C₅H₁₂S

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

c6163640

456

CF₃CN

Acetonitrile, trifluoro-

cf3cn

457

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

458

B₂F₄

Diboron tetrafluoride

b2f4

459

C₂F₄

Tetrafluoroethylene

c2f4

460

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

461

C₂FCl₃

fluorotrichloroethene

c2fcl3

462

C₂Cl₄

Tetrachloroethylene

c2cl4

463

PCl₅

Phosphorus pentachloride

pcl5

464

SbCl₅

Antimony pentachloride

sbcl5

465

ClF₅

chlorinepentafluoride

clf5

466

IF₅

pentafluoroiodine

if5

467

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

468

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

469

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

470

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

471

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

472

C₄H₈Cl₂

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

c2211678

473

C₄H₈Cl₂

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

c4028562

474

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

475

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

476

C₆H₅CH₂

benzyl radical

benzyl

477

C₆H₅CH₃

toluene

478

C₇H₈

cycloheptatriene

cht

479

C₇H₈

Quadricyclane

qucy

480

C₇H₁₆

2-methylhexane

2mhex

481

C₇H₁₆

3-methylhexane

hex3m

482

C₇H₁₆

heptane

483

C₆H₇N

2-Methylpyridine

484

C₆H₅NH₂

aniline

485

C₆H₁₅N

triethylamine

tea

486

N₂O₅

Dinitrogen pentoxide

n2o5

487

C₄H₂O₃

Maleic Anhydride

malan

488

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

489

C₅H₄O₂

furfural

490

C₆H₅O

phenoxy radical

phenoxy

491

C₅H₅NO

2(1H)-Pyridinone

c72762006

492

C₅H₅NO

2(3H)-Pyridinone

c9000048

493

C₅H₅NO

2(5H)-Pyridinone

c9000037

494

C₅H₅NO

2-Pyridinol

c109104

495

C₅H₅NO

3(2H)-Pyridinone

c9000004

496

C₅H₅NO

3(4H)-Pyridinone

c9000026

497

C₅H₅NO

3(6H)-Pyridinone

c9000015

498

C₅H₅NO

3-Pyridinol

c109002

499

C₅H₅NO

4(1H)-Pryidinone

c9000060

500

C₅H₅NO

4(3H)-Pryidinone

c9000059

501

C₅H₅NO

4-Pyridinol

c626642

502

C₆H₅OH

phenol

503

C₆H₆O

2,4-Cyclohexadienone

c24599573

504

C₆H₅SH

Benzenethiol

phsh

505

C₄H₈O₂S

Sulfolane

sulfolane

506

CH(C₂H₃)₃

trivinyl methane

tvm

507

C₆H₁₀O

cyclohexanone

chexo

508

C₆H₁₂O

hexanal

c6h12o

509

C₃H₇OC₃H₇

di-n-propyl ether

propr

510

CF₃COCl

trifluoroacetyl chloride

cf3cocl

511

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

512

CF₃CHCl₂

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

cf3chcl2

513

CHCl₂CClF₂

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

chcl2cclf2

514

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

515

C₆H₅F

Fluorobenzene

bzf

516

C₆H₅Cl

chlorobenzene

bzcl

517

C₆H₅Br

bromobenzene

bzbr

518

C₆H₅CCH

phenylacetylene

phac

519

C₆H₅CHCH₂

Styrene

styrene

520

C₈H₈

cubane

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

C₆H₅CN

phenyl cyanide

phcn

528

C₄O₄^--

squarate dianion

c4o4--

529

C₆H₄O₂

parabenzoquinone

pbq

530

C₄H₄N₂O₂

Uracil

uracil

531

C₆H₅OCH₃

Anisole

anisole

532

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

533

CF₂ClCFCl₂

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

cf2clcfcl2

534

CF₃CCl₃

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

cf3ccl3

535

C₂F₆

hexafluoroethane

c2f6

536

IF₇

Iodine heptafluoride

if7

537

C₆H₄F₂

metadifluorobenzene

mdfb

538

C₆H₄F₂

orthodifluorobenzene

odfb

539

C₆H₄F₂

1,4-difluorobenzene

pdfb

540

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

541

C₉H₁₂

n-propyl benzene

prbz

542

C₈H₇N

Indole

indole

543

C₆H₅NO₂

Nitrobenzene

c6h5no2

544

C₁₀H₁₆

adamantane

545

C₃F₈

perfluoropropane

c3f8

546

Fe(CO)₅

Iron pentacarbonyl

ipc

547

Fe(C₅H₅)₂

ferrocene

fecp2

548

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

549

C₁₂H₈

Acenaphthylene

acenaph

550

C₁₂H₁₀

biphenyl

551

C₆H₁₂O₆

Inositol

inositol

552

C₆F₆

hexafluorobenzene

c6f6

553

C₁₄H₁₀

Anthracene

anth

554

C₁₄H₁₀

Phenanthrene

phenanthrene

555

C₁₈H₁₂

Tetracene

tetracene

556

C₂₄H₁₂

Coronene

coronene

557

C₆₀

Buckminsterfullerene

c60

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