CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
8	He	Helium atom	¹S	K_h
9	He	Helium atom
10	He^-	Helium atom anion	²S	K_h
11	He⁺	Helium atom cation	²S	K_h
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na^-	Sodium atom anion	¹S	K_h
19	Na⁺	Sodium atom cation	¹S	K_h
20	LiH	Lithium Hydride	¹Σ	C_∞v
21	LiH^-	lithium hydride anion	²Σ	C_∞v
22	LiH⁺	lithium hydride cation	²Σ	C_∞v
23	NaH	sodium hydride	¹Σ	C_∞v
24	NaH^-	sodium hydride anion	²Σ	C_∞v
25	NaH⁺	sodium hydride cation	²Σ	C_∞v
26	Be	Beryllium atom	¹S	K_h
27	Be^-	Beryllium atom anion	²P	K_h
28	Be⁺	Beryllium atom cation	²S	K_h
29	Mg	Magnesium atom	¹S	K_h
30	Mg^-	Magnesium atom anion	²P	K_h
31	Mg⁺	Magnesium atom cation	²S	K_h
32	Ca	Calcium atom	¹S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	CaH	Calcium monohydride	²Σ	C_∞v
40	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
41	TiH	Titanium monohydride	⁴Φ	C_∞v
42	ZnH⁺	Zinc, protonated
43	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
44	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
45	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
46	BeH₂⁺	Beryllium dihydride cation
47	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
48	B	Boron atom	²P	K_h
49	B	Boron atom	⁴P	K_h
50	B^-	Boron atom anion	³P	K_h
51	B⁺	Boron atom cation	¹S	K_h
52	Al	Aluminum atom	²P	K_h
53	Al^-	Aluminum atom anion	³P	K_h
54	Al⁺	Aluminum atom cation	¹S	K_h
55	Sc	Scandium atom	²D	K_h
56	Sc⁺	Scandium cation	³D	K_h
57	Ga	Gallium atom	²P
58	Ga^-	Gallium atom anion	³P	O_h
59	Ga⁺	Gallium atom cation	¹S
60	BH	Boron monohydride	¹Σ	C_∞v
61	BH	Boron monohydride	³Π	C_∞v
62	BH^-	boron monohydride anion	²Π	C_∞v
63	BH^-	boron monohydride anion	⁴Σ	C_∞v
64	BH⁺	boron monohydride cation	²Σ	C_∞v
65	AlH^-	aluminum monohydride anion	²Π	C_∞v
66	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
67	ScH	Scandium monohydride	¹Σ	C_∞v
68	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
69	GaH	Gallium monohydride	¹Σ	C_∞v
70	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
71	BH₂^-	boron dihydride anion	³B₁	C_2v
72	BH₂^-	boron dihydride anion	¹A₁	C_2v
73	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
74	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
75	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
76	BH₃	boron trihydride	¹A₁^'	D_3h
77	BH₃^-	boron trihydride anion	²A₂^"	D_3h
78	BH₃⁺	boron trihydride cation	²E^'	D_3h
79	BH₃⁺	boron trihydride cation	²B₂	C_2v
80	BH₃⁺	boron trihydride cation		C_2v
81	AlH₃	aluminum trihydride	¹A₁^'	D_3h
82	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
83	AlH₃^-	aluminum trihydride anion		C_3v
84	AlH₃⁺	aluminum trihydride cation	²E	D_3h
85	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
86	ScH₃	Scandium trihydride	¹A₁^'	D_3h
87	ScH₃	Scandium trihydride	¹A₁	C_3v
88	GaH₃	Gallium trihydride	¹A₁^'	D_3h
89	BH₄	borohydride	²B₂	C_2v
90	BH₄^-	borohydride anion	¹A₁	T_d
91	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
92	C	Carbon atom	³P₀	K_h
93	C	Carbon atom	³P₁	K_h
94	C^-	Carbon atom anion	⁴S	K_h
95	C^-	Carbon atom anion	²D	K_h
96	C⁺	Carbon atom cation	²P	K_h
97	Si	Silicon atom	³P	K_h
98	Si	Silicon atom	¹S	K_h
99	Si^-	Silicon atom anion	⁴S	K_h
100	Si⁺	Silicon atom cation	²P	K_h
101	Ge	Germanium atom	³P	K_h
102	Ge^-	Germanium anion	⁴S	K_h
103	Ge⁺	Germanium cation	²P	K_h
104	CH	Methylidyne	²Π_1/2	C_∞v
105	CH	Methylidyne	⁴Σ^-	C_∞v
106	CH^-	methylidyne anion	³Σ	C_∞v
107	CH⁺	Methylidyne cation	¹Σ	C_∞v
108	SiH	Silylidyne	²Π	C_∞v
109	SiH^-	silicon monohydride anion	³Σ	C_∞v
110	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
111	GeH	germylidene	²Π	C_∞v
112	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
113	CH₂	Methylene	³B₁	C_2v
114	CH₂	Methylene	³Σ_G	D_∞h
115	CH₂	Methylene	¹A₁	C_2v
116	CH₂^-	methylene anion	²B₁	C_2v
117	CH₂⁺	methylene cation	²A₁	C_2v
118	CH₂⁺	methylene cation	²Π	D_∞h
119	SiH₂	silicon dihydride	³B₁	C_2v
120	SiH₂^-	silicon dihydride anion	²B₁	C_2v
121	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
122	GeH₂	germylene	¹A₁	C_2v
123	GeH₂^-	germylene anion	²B₁	C_2v
124	CH₃	Methyl radical	²A₁	D_3h
125	CH₃^-	methyl anion	¹A₁	C_3v
126	CH₃⁺	methyl cation	¹A₁^'	D_3h
127	SiH₃	Silyl radical	²A₁	C_3v
128	SiH₃^-	Silyl anion	¹A₁	C_3v
129	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
130	GeH₃	Germyl radical	²A₁	C_3v
131	GeH₃⁺	germyl cation	¹A₁^'	D_3h
132	CD₄	methane-d4	¹A₁	T_d
133	CH₂D₂	methane-d2	¹A₁	C_2v
134	CH₃D	methane-d	¹A₁	C_3v
135	CH₄	Methane	¹A₁	T_d
136	CH₄^-	Methane anion	²A₁	T_d
137	CH₄^-	Methane anion	²A₁	C_3v
138	CH₄⁺	Methane cation	²B₁	C_2v
139	CH₄⁺	Methane cation	²T₂	T_d
140	CH₄⁺	Methane cation	²B₂	D_2d
141	CHD₃	methane-d3	¹A₁	C_3v
142	SiH₂D₂	silane-d2
143	SiH₄	Silane	¹A₁	T_d
144	GeH₄	Germane	¹A₁	T_d
145	SiH₅⁺	Silane, protonated
146	N	Nitrogen atom	⁴S	K_h
147	N^-	Nitrogen atom anion	³S	K_h
148	N⁺	Nitrogen atom cation	³P	K_h
149	P	Phosphorus atom	⁴S	K_h
150	P^-	Phosphorus atom anion	³P	K_h
151	P⁺	Phosphorus atom cation	³P	K_h
152	V	Vanadium atom	⁴F	K_h
153	V⁺	Vanadium atom cation	⁵D	K_h
154	As	Arsenic atomic	⁴S	K_h
155	As^-	Arsenic anion	³P	K_h
156	As⁺	Arsenic cation	³P	K_h
157	NH	Imidogen	³Σ^-	C_∞v
158	NH	Imidogen	¹Σ⁺	C_∞v
159	NH^-	Imidogen anion	²Π	C_∞v
160	NH⁺	imidogen cation	²Π	C_∞v
161	PH	phosphorus monohydride	³Σ^-	C_∞v
162	PH	phosphorus monohydride	¹Δ	C_∞v
163	PH^-	phosphorus monohydride anion	²Π	C_∞v
164	PH⁺	phosphorus monohydride cation	²Π	C_∞v
165	AsH	Arsenic monohydride	³Σ	C_∞v
166	AsH	Arsenic monohydride	¹Σ	C_∞v
167	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
168	NH₂	Amino radical	²B₁	C_2v
169	NH₂^-	amino anion	¹A₁	C_2v
170	NH₂⁺	Amino cation	³B₁	C_2v
171	NH₂⁺	Amino cation	¹A₁	C_2v
172	PH₂^-	Phosphino anion	¹A₁	C_2v
173	PH₂⁺	Phosphino cation	¹A₁	C_2v
174	AsH₂	Arsenic dihydride	²A₁	C_2v
175	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
176	NH₃	Ammonia	¹A₁	C_3v
177	NH₃^-	Ammonia anion	²A₁	C_3v
178	NH₃⁺	ammonia cation	²A₂^"	D_3h
179	PH₃	Phosphine	¹A₁	C_3v
180	PH₃⁺	Phosphine cation	²A₁	C_3v
181	AsH₃	Arsine	¹A₁	C_3v
182	AsH₃⁺	Arsine cation	²A₁	C_3v
183	AsH₄⁺	Arsonium
184	NH₄	Ammonium radical
185	NH₄⁺	ammonium cation	¹A₁	T_d
186	PH₄	Phosphoranyl radical
187	PH₄⁺	phosphonium cation
188	O	Oxygen atom	³S	K_h
189	O^-	Oxygen atom anion	²P	K_h
190	O⁺	Oxygen atom cation	⁴S	K_h
191	S	Sulfur atom	³P	K_h
192	S	Sulfur atom
193	S^-	Sulfur atom anion	²P	K_h
194	S⁺	Sulfur atom cation	⁴S	K_h
195	Se	Selenium atom	³P	K_h
196	Se^-	Selenium atom anion	²P	K_h
197	Se⁺	Selenium atom cation	⁴S	K_h
198	OH	Hydroxyl radical	²Π	C_∞v
199	OH^-	hydroxide anion	¹Σ	C_∞v
200	OH⁺	hydoxyl cation	³Σ	C_∞v
201	OH⁺	hydoxyl cation	¹Σ	C_∞v
202	DS	Mercapto-d	²Π	C_∞v
203	HS	Mercapto radical	²Π	C_∞v
204	HS^-	mercapto anion	¹Σ	C_∞v
205	HS⁺	sulfur monohydride cation	³Σ	C_∞v
206	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
207	HSe	Selenium monohydride	²Π	C_∞v
208	HSe^-	selenium monohydride anion	¹Σ	C_∞v
209	HSe⁺	selenium monohydride cation	³Σ	C_∞v
210	D₂O	Deuterium oxide	¹A₁	C_2v
211	H₂O	Water	¹A₁	C_2v
212	H₂O^-	water anion	²A₁	C_2v
213	H₂O^-	water anion	²A^'	C_s
214	H₂O⁺	water cation	²B₁	C_2v
215	HDO	Water-d1	¹A₁	C_2v
216	H₂S	Hydrogen sulfide	¹A₁	C_2v
217	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
218	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
219	H₂Se	Hydrogen selenide	¹A₁	C_2v
220	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
221	H₃O⁺	hydronium cation	¹A₁	C_3v
222	H₃S⁺	Sulfonium cation	¹A₁	C_3v
223	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
224	F	Fluorine atom	²P	K_h
225	F^-	Fluorine atom anion	¹S	K_h
226	F⁺	Fluorine atom cation	³S	K_h
227	F⁺	Fluorine atom cation	¹D	K_h
228	Cl	Chlorine atom	²P	K_h
229	Cl^-	Chlorine atom anion	¹S	K_h
230	Cl⁺	Chlorine atom cation	³P	K_h
231	Cl⁺	Chlorine atom cation	¹D	K_h
232	Br	Bromine atom	²P	K_h
233	Br^-	Bromine atom anion	¹S	K_h
234	Br⁺	Bromine atom cation	³P	K_h
235	DF	Hydrofluoric acid-d	¹Σ	C_∞v
236	HF	Hydrogen fluoride	¹Σ	C_∞v
237	HF^-	hydrogen fluoride anion	²Σ	C_∞v
238	HF⁺	hydrogen fluoride cation	²Π	C_∞v
239	HCl	Hydrogen chloride	¹Σ	C_∞v
240	HCl^-	hydrogen chloride anion	²Σ	C_∞v
241	HCl⁺	hydrogen chloride cation	²Π	C_∞v
242	HBr	hydrogen bromide	¹Σ	C_∞v
243	HBr^-	hydrogen bromide anion	²Σ	C_∞v
244	HBr⁺	hydrogen bromide cation	²Π	C_∞v
245	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
246	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
247	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
248	Ne	Neon atom	¹S	K_h
249	Ne	Neon atom
250	Ne^-	Neon atom anion	²S	K_h
251	Ne⁺	Neon atom cation	²P	K_h
252	Ar	Argon atom	¹S	K_h
253	Ar^-	Argon atom anion	²S	K_h
254	Ar⁺	Argon atom cation	²P	K_h
255	Kr	Krypton atom	¹S	K_h
256	Kr⁺	Krypton cation	²P	K_h
257	HeLi⁺	Helium Lithium cation
258	NeH	neon hydrogen	²Σ	C_∞v
259	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
260	ArH⁺	Argon hydride cation	¹Σ	C_∞v
261	KrH⁺	Protonated Krypton	¹Σ	C_∞v
262	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
263	Li₂	Lithium diatomic	¹Σ_g	D_∞v
264	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
265	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
266	NaLi	lithium sodium	¹Σ	C_∞v
267	NaLi^-	lithium sodium anion	²Σ	C_∞v
268	NaLi⁺	lithium sodium cation	²Σ	C_∞v
269	Na₂	Sodium diatomic	¹Σ_g	D_∞h
270	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
271	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
272	LiBe	Lithium Beryllium	²Σ	C_∞v
273	LiMg	Lithium magnesium	²Σ	C_∞v
274	NaBe	Sodium Beryllium	²Σ	C_∞v
275	NaMg	Sodium Magnesium	²Σ	C_∞v
276	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
277	Be₂	Beryllium diatomic	³Π_g	D_∞h
278	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
279	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
280	BeMg	Beryllium Magnesium	¹Σ	C_∞v
281	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
282	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
283	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
284	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
285	LiB	Lithium boride	³Π	C_∞v
286	LiAl	Lithium Aluminum
287	NaAl	Sodium aluminum	¹Σ	C_∞v
288	BeB	Beryllium monoboride	²Π	C_∞v
289	B₂	Boron diatomic	³Σ_g	D_∞h
290	B₂	Boron diatomic	¹Σ_g	D_∞h
291	B₂	Boron diatomic	⁵Σ_u	D_∞h
292	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
293	B₂⁺	Boron diatomic cation	²Π	D_∞h
294	BAl	Boron Aluminum	³Σ	C_∞v
295	Al₂	Aluminum diatomic	³Σ_g	D_∞h
296	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
297	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
298	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
299	BGa	Boron Gallium	³Σ	C_∞v
300	AlGa	Aluminum Gallium	³Σ	C_∞v
301	AlGa	Aluminum Gallium	¹Σ	C_∞v
302	Ga₂	Gallium diatomic	³P_iu
303	HBBH	Diborane(2)	³Σ_G	D_∞h
304	LiBH₄	Lithium borohydride	¹A₁	C_3v
305	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
306	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
307	B₂H₆	Diborane	¹A_g	D_2h
308	B₂H₆⁺	Diborane cation
309	Al₂H₆	dialane	¹A_G	D_2h
310	Ga₂H₆	digallane	¹A_G	D_2h
311	LiC	Lithium Carbide	⁴Σ	C_∞v
312	BeC	Beryllium Carbide	³Σ^-	C_∞v
313	BeC	Beryllium Carbide
314	CaC	Calcium monocarbide
315	BC	boron monocarbide	⁴Σ^-	C_∞v
316	BC	boron monocarbide	²Π	C_∞v
317	BC^-	boron monocarbide anion	³Π_u	C_∞v
318	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
319	BC⁺	boron monocarbide cation	³Σ	C_∞v
320	BC⁺	boron monocarbide cation	¹Σ	C_∞v
321	AlC	Aluminum carbide	⁴Σ	C_∞v
322	BSi	Boron silicide	⁴Σ	C_∞v
323	BSi	Boron silicide	²Σ	C_∞v
324	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
325	C₂	Carbon diatomic	³Π_u	D_∞h
326	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
327	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
328	C₂⁺	carbon diatomic cation	²Π	D_∞h
329	SiC	silicon monocarbide	³Σ	C_∞v
330	SiC	silicon monocarbide	¹Σ	C_∞v
331	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
332	SiC⁺	silicon monocarbide cation	²Π	C_∞v
333	Si₂	Silicon diatomic	³Σ_g	D_∞h
334	Si₂	Silicon diatomic	¹Σ_g	D_∞h
335	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
336	Si₂⁺	silcon diatomic cation	²Π	D_∞h
337	GeC	Germanium monocarbide	¹Σ	C_∞v
338	SiGe	Silicon Germanium
339	Ge₂	Germanium diatomic	³Σ_g	D_∞h
340	C₂H	Ethynyl radical	²Σ	C_∞v
341	C₂H^-	Ethynyl anion	¹Σ	C_∞v
342	C₂H⁺	Ethynyl cation	³Π	C_∞v
343	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
344	C₂H₂	Acetylene	¹Σ_g	D_∞h
345	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
346	C₂H₂⁺	acetylene cation
347	CCH₂	vinylidene	¹A₁	C_2v
348	CCH₂	vinylidene	³B₂	C_2v
349	H₂CC^-	vinylidene anion
350	HCCH^-	acetylene anion
351	HCCH^-	acetylene anion
352	Si₂H₂	disilyne
353	Si₂H₂	disilyne
354	Si₂H₂	disilyne
355	Si₂H₂	disilyne
356	CH₃Li	methyl lithium	¹A₁	C_3v
357	CH₂BH	methyleneborane	¹A₁	C_2v
358	C₂H₃	vinyl	²A^'	C_s
359	C₂H₃^-	vinyl anion	¹A^'	C_s
360	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
361	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
362	C₂H₄	Ethylene	¹A_g	D_2h
363	C₂H₄^-	Ethylene anion	²B_2g	D_2h
364	C₂H₄^-	Ethylene anion	²A_g	C_2h
365	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
366	C₂H₄⁺	Ethylene cation	²B₃	D₂
367	CH₃CH	methylmethylene	³A^"	C_s
368	CH₂SiH₂	silaethylene	¹A₁	C_2v
369	Si₂H₄	Disilene
370	Si₂H₄	Disilene
371	Si₂H₄	Disilene
372	CH₃BH₂	methylborane	¹A^'	C_s
373	C₂H₅	Ethyl radical	²A^'	C_s
374	C₂H₅^-	Ethyl anion	¹A^'	C_s
375	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
376	C₂H₆	Ethane	¹A_1g	D_3d
377	C₂H₆	Ethane	¹A₁^'	D_3h
378	C₂H₆⁺	ethane cation	²B_g	C_2h
379	C₂H₆⁺	ethane cation	²A_g	C_i
380	CH₃SiH₃	methyl silane	¹A₁	C₃
381	Si₂H₆	disilane	¹E_u	D_3d
382	GeH₃CH₃	methyl germane	¹A₁	C_3v
383	C₂H₇⁺	Ethane, protonated	¹A	C₂
384	LiN	Lithium Nitride	³Σ	C_∞v
385	LiN	Lithium Nitride	¹Σ	C_∞v
386	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
387	LiP	Lithium monophosphide
388	LiP	Lithium monophosphide
389	BeN	Beryllium mononitride	⁴Σ	C_∞v
390	BeN	Beryllium mononitride	²Π	C_∞v
391	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
392	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
393	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
394	MgN	Magnesium Nitride
395	MgN	Magnesium Nitride
396	BN^-	boron nitride anion	²Σ	C_∞v
397	AlN^-	aluminum mononitride anion	²Σ	C_∞v
398	AlN⁺	aluminum mononitride cation	²Π	C_∞v
399	BP	Boron monophosphide	³Π	C_∞v
400	BP	Boron monophosphide	¹Σ	C_∞v
401	AlP	Aluminum monophosphide	³Σ	C_∞v
402	AlP	Aluminum monophosphide	³Π	C_∞v
403	AlP	Aluminum monophosphide	¹Σ	C_∞v
404	GaN	Gallium mononitride	³Π	C_∞v
405	GaN	Gallium mononitride	¹Σ	C_∞v
406	GaP	Gallium monophosphide	³Σ	C_∞v
407	GaP	Gallium monophosphide	¹Σ	C_∞v
408	GaAs	Gallium arsenide	³Π
409	GaAs	Gallium arsenide	¹Σ
410	BN	boron nitride	³Π	C_∞v
411	BN	boron nitride	¹Σ	C_∞v
412	BN⁺	boron nitride cation	²Π	C_∞v
413	AlN	Aluminum nitride	³Π_i	C_∞v
414	AlN	Aluminum nitride	¹Σ	C_∞v
415	CN	Cyano radical	²Σ	C_∞v
416	CN^-	cyanide anion	¹Σ	C_∞v
417	CN⁺	Cyano cation	¹Σ	C_∞v
418	CP^-	carbon monophosphide anion	¹Σ	C_∞v
419	CP⁺	carbon monophosphide cation	³Σ	C_∞v
420	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
421	SiN^-	silicon mononitride anion	¹Σ	C_∞v
422	SiN⁺	silicon mononitride cation	³Π	C_∞v
423	SiP	Silicon monophosphide	²Π	C_∞v
424	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
425	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
426	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
427	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
428	N₂	Nitrogen diatomic
429	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
430	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
431	PN	Phosphorus mononitride	¹Σ	C_∞v
432	PN^-	phosphorus nitride anion	²Π	C_∞v
433	PN⁺	phosphorus nitride cation	²Π	C_∞v
434	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
435	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
436	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
437	AsN	Arsenic mononitride	¹Σ	C_∞v
438	AsP	Arsenic monophosphide	¹Σ	C_∞v
439	As₂	Arsenic diatomic	¹Σ_g	D_∞h
440	HNB	hydrogen nitrogen boron	²Σ	C_∞v
441	HNC	hydrogen isocyanide	¹Σ	C_∞v
442	HCN	Hydrogen cyanide	¹Σ	C_∞v
443	HCN^-	Hydrogen cyanide anion	²A^'	C_s
444	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
445	HNC⁺	hydrogen isocyanide cation
446	HCP	Phosphaethyne	¹Σ	C_∞v
447	HCP⁺	Phosphaethyne cation
448	NNH	Dinitrogen monohydride	²A^'	C_s
449	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
450	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
451	LiNH₂	lithium amide
452	HBNH	Boranimine	¹Σ	C_∞v
453	CNH₂	Aminomethylidyne radical	²B₂	C_2v
454	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
455	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
456	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
457	HCNH	methyleneazane	²A^'	CS cis
458	HCNH	methyleneazane	²A^'	CS trans
459	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
460	H₂NN	Isodiazene
461	N₂H₂	(E)-diazene	¹A_g	C_2h
462	N₂H₂	(Z)-Diazene	¹A₁	C_2v
463	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
464	CH₂NH	Methanimine	¹A^'	C_s
465	CH₂NH⁺	Methanimine cation
466	CHNH₂	aminomethylene
467	CHNH₂⁺	Aminocarbene cation
468	CH₂PH	Phosphaethene	¹A^'	C_s
469	BH₂NH₂	Boranamine
470	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
471	N₂H₄	Hydrazine	¹A	C₂
472	N₂H₄⁺	hydrazine cation	²A_G	C_2h
473	CH₃NH₂	methyl amine	¹A^'	C_s
474	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
475	CH₃PH₂	Methyl phosphine	¹A^'	C_s
476	SiH₃NH₂	Silane, amino
477	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
478	BH₃PH₃	borane phosphine
479	BH₃NH₃	borane ammonia	¹A₁	C_3v
480	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
481	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
482	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
483	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
484	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
485	N₂H₇⁺	ammonia ammonium dimer
486	LiO	lithium oxide	²Σ	C_∞v
487	LiO^-	lithium oxide anion	¹Σ	C_∞v
488	LiO^-	lithium oxide anion	³Σ	C_∞v
489	LiO⁺	lithium oxide cation	³Σ	C_∞v
490	LiO⁺	lithium oxide cation	¹Σ	C_∞v
491	LiS	Lithium monosulfide	²Π	C_∞v
492	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
493	NaO	sodium monoxide	²Σ	C_∞v
494	NaO^-	sodium oxide anion	¹Σ	C_∞v
495	NaO⁺	sodium oxide cation	³Σ	C_∞v
496	NaS	Sodium sulfide	²Π	C_∞v
497	CuO	Copper Monoxide	²Π	C_∞v
498	LiSe	Lithium monoselenide
499	BeO	beryllium oxide	¹Σ	C_∞v
500	BeO^-	Beryllium monoxide anion	²Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

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

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

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

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

100

Si⁺

Silicon atom cation

²P

K_h

101

Germanium atom

³P

K_h

102

Ge^-

Germanium anion

⁴S

K_h

103

Ge⁺

Germanium cation

²P

K_h

104

Methylidyne

²Π_1/2

C_∞v

105

Methylidyne

⁴Σ^-

C_∞v

106

CH^-

methylidyne anion

³Σ

C_∞v

107

CH⁺

Methylidyne cation

¹Σ

C_∞v

108

SiH

Silylidyne

²Π

C_∞v

109

SiH^-

silicon monohydride anion

³Σ

C_∞v

110

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

111

GeH

germylidene

²Π

C_∞v

112

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

113

CH₂

Methylene

³B₁

C_2v

114

CH₂

Methylene

³Σ_G

D_∞h

115

CH₂

Methylene

¹A₁

C_2v

116

CH₂^-

methylene anion

²B₁

C_2v

117

CH₂⁺

methylene cation

²A₁

C_2v

118

CH₂⁺

methylene cation

²Π

D_∞h

119

SiH₂

silicon dihydride

³B₁

C_2v

120

SiH₂^-

silicon dihydride anion

²B₁

C_2v

121

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

122

GeH₂

germylene

¹A₁

C_2v

123

GeH₂^-

germylene anion

²B₁

C_2v

124

CH₃

Methyl radical

²A₁

D_3h

125

CH₃^-

methyl anion

¹A₁

C_3v

126

CH₃⁺

methyl cation

¹A₁^'

D_3h

127

SiH₃

Silyl radical

²A₁

C_3v

128

SiH₃^-

Silyl anion

¹A₁

C_3v

129

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

130

GeH₃

Germyl radical

²A₁

C_3v

131

GeH₃⁺

germyl cation

¹A₁^'

D_3h

132

CD₄

methane-d4

¹A₁

T_d

133

CH₂D₂

methane-d2

¹A₁

C_2v

134

CH₃D

methane-d

¹A₁

C_3v

135

CH₄

Methane

¹A₁

T_d

136

CH₄^-

Methane anion

²A₁

T_d

137

CH₄^-

Methane anion

²A₁

C_3v

138

CH₄⁺

Methane cation

²B₁

C_2v

139

CH₄⁺

Methane cation

²T₂

T_d

140

CH₄⁺

Methane cation

²B₂

D_2d

141

CHD₃

methane-d3

¹A₁

C_3v

142

SiH₂D₂

silane-d2

143

SiH₄

Silane

¹A₁

T_d

144

GeH₄

Germane

¹A₁

T_d

145

SiH₅⁺

Silane, protonated

146

Nitrogen atom

⁴S

K_h

147

N^-

Nitrogen atom anion

³S

K_h

148

N⁺

Nitrogen atom cation

³P

K_h

149

Phosphorus atom

⁴S

K_h

150

P^-

Phosphorus atom anion

³P

K_h

151

P⁺

Phosphorus atom cation

³P

K_h

152

Vanadium atom

⁴F

K_h

153

V⁺

Vanadium atom cation

⁵D

K_h

154

Arsenic atomic

⁴S

K_h

155

As^-

Arsenic anion

³P

K_h

156

As⁺

Arsenic cation

³P

K_h

157

Imidogen

³Σ^-

C_∞v

158

Imidogen

¹Σ⁺

C_∞v

159

NH^-

Imidogen anion

²Π

C_∞v

160

NH⁺

imidogen cation

²Π

C_∞v

161

phosphorus monohydride

³Σ^-

C_∞v

162

phosphorus monohydride

¹Δ

C_∞v

163

PH^-

phosphorus monohydride anion

²Π

C_∞v

164

PH⁺

phosphorus monohydride cation

²Π

C_∞v

165

AsH

Arsenic monohydride

³Σ

C_∞v

166

AsH

Arsenic monohydride

¹Σ

C_∞v

167

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

168

NH₂

Amino radical

²B₁

C_2v

169

NH₂^-

amino anion

¹A₁

C_2v

170

NH₂⁺

Amino cation

³B₁

C_2v

171

NH₂⁺

Amino cation

¹A₁

C_2v

172

PH₂^-

Phosphino anion

¹A₁

C_2v

173

PH₂⁺

Phosphino cation

¹A₁

C_2v

174

AsH₂

Arsenic dihydride

²A₁

C_2v

175

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

176

NH₃

Ammonia

¹A₁

C_3v

177

NH₃^-

Ammonia anion

²A₁

C_3v

178

NH₃⁺

ammonia cation

²A₂^"

D_3h

179

PH₃

Phosphine

¹A₁

C_3v

180

PH₃⁺

Phosphine cation

²A₁

C_3v

181

AsH₃

Arsine

¹A₁

C_3v

182

AsH₃⁺

Arsine cation

²A₁

C_3v

183

AsH₄⁺

Arsonium

184

NH₄

Ammonium radical

185

NH₄⁺

ammonium cation

¹A₁

T_d

186

PH₄

Phosphoranyl radical

187

PH₄⁺

phosphonium cation

188

Oxygen atom

³S

K_h

189

O^-

Oxygen atom anion

²P

K_h

190

O⁺

Oxygen atom cation

⁴S

K_h

191

Sulfur atom

³P

K_h

192

Sulfur atom

193

S^-

Sulfur atom anion

²P

K_h

194

S⁺

Sulfur atom cation

⁴S

K_h

195

Selenium atom

³P

K_h

196

Se^-

Selenium atom anion

²P

K_h

197

Se⁺

Selenium atom cation

⁴S

K_h

198

Hydroxyl radical

²Π

C_∞v

199

OH^-

hydroxide anion

¹Σ

C_∞v

200

OH⁺

hydoxyl cation

³Σ

C_∞v

201

OH⁺

hydoxyl cation

¹Σ

C_∞v

202

Mercapto-d

²Π

C_∞v

203

Mercapto radical

²Π

C_∞v

204

HS^-

mercapto anion

¹Σ

C_∞v

205

HS⁺

sulfur monohydride cation

³Σ

C_∞v

206

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

207

HSe

Selenium monohydride

²Π

C_∞v

208

HSe^-

selenium monohydride anion

¹Σ

C_∞v

209

HSe⁺

selenium monohydride cation

³Σ

C_∞v

210

D₂O

Deuterium oxide

¹A₁

C_2v

211

H₂O

Water

¹A₁

C_2v

212

H₂O^-

water anion

²A₁

C_2v

213

H₂O^-

water anion

²A^'

C_s

214

H₂O⁺

water cation

²B₁

C_2v

215

HDO

Water-d1

¹A₁

C_2v

216

H₂S

Hydrogen sulfide

¹A₁

C_2v

217

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

218

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

219

H₂Se

Hydrogen selenide

¹A₁

C_2v

220

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

221

H₃O⁺

hydronium cation

¹A₁

C_3v

222

H₃S⁺

Sulfonium cation

¹A₁

C_3v

223

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

224

Fluorine atom

²P

K_h

225

F^-

Fluorine atom anion

¹S

K_h

226

F⁺

Fluorine atom cation

³S

K_h

227

F⁺

Fluorine atom cation

¹D

K_h

228

Chlorine atom

²P

K_h

229

Cl^-

Chlorine atom anion

¹S

K_h

230

Cl⁺

Chlorine atom cation

³P

K_h

231

Cl⁺

Chlorine atom cation

¹D

K_h

232

Bromine atom

²P

K_h

233

Br^-

Bromine atom anion

¹S

K_h

234

Br⁺

Bromine atom cation

³P

K_h

235

Hydrofluoric acid-d

¹Σ

C_∞v

236

Hydrogen fluoride

¹Σ

C_∞v

237

HF^-

hydrogen fluoride anion

²Σ

C_∞v

238

HF⁺

hydrogen fluoride cation

²Π

C_∞v

239

HCl

Hydrogen chloride

¹Σ

C_∞v

240

HCl^-

hydrogen chloride anion

²Σ

C_∞v

241

HCl⁺

hydrogen chloride cation

²Π

C_∞v

242

HBr

hydrogen bromide

¹Σ

C_∞v

243

HBr^-

hydrogen bromide anion

²Σ

C_∞v

244

HBr⁺

hydrogen bromide cation

²Π

C_∞v

245

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

246

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

247

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

248

Neon atom

¹S

K_h

249

Neon atom

250

Ne^-

Neon atom anion

²S

K_h

251

Ne⁺

Neon atom cation

²P

K_h

252

Argon atom

¹S

K_h

253

Ar^-

Argon atom anion

²S

K_h

254

Ar⁺

Argon atom cation

²P

K_h

255

Krypton atom

¹S

K_h

256

Kr⁺

Krypton cation

²P

K_h

257

HeLi⁺

Helium Lithium cation

258

NeH

neon hydrogen

²Σ

C_∞v

259

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

260

ArH⁺

Argon hydride cation

¹Σ

C_∞v

261

KrH⁺

Protonated Krypton

¹Σ

C_∞v

262

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

263

Li₂

Lithium diatomic

¹Σ_g

D_∞v

264

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

265

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

266

NaLi

lithium sodium

¹Σ

C_∞v

267

NaLi^-

lithium sodium anion

²Σ

C_∞v

268

NaLi⁺

lithium sodium cation

²Σ

C_∞v

269

Na₂

Sodium diatomic

¹Σ_g

D_∞h

270

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

271

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

272

LiBe

Lithium Beryllium

²Σ

C_∞v

273

LiMg

Lithium magnesium

²Σ

C_∞v

274

NaBe

Sodium Beryllium

²Σ

C_∞v

275

NaMg

Sodium Magnesium

²Σ

C_∞v

276

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

277

Be₂

Beryllium diatomic

³Π_g

D_∞h

278

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

279

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

280

BeMg

Beryllium Magnesium

¹Σ

C_∞v

281

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

282

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

283

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

284

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

285

LiB

Lithium boride

³Π

C_∞v

286

LiAl

Lithium Aluminum

287

NaAl

Sodium aluminum

¹Σ

C_∞v

288

BeB

Beryllium monoboride

²Π

C_∞v

289

B₂

Boron diatomic

³Σ_g

D_∞h

290

B₂

Boron diatomic

¹Σ_g

D_∞h

291

B₂

Boron diatomic

⁵Σ_u

D_∞h

292

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

293

B₂⁺

Boron diatomic cation

²Π

D_∞h

294

BAl

Boron Aluminum

³Σ

C_∞v

295

Al₂

Aluminum diatomic

³Σ_g

D_∞h

296

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

297

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

298

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

299

BGa

Boron Gallium

³Σ

C_∞v

300

AlGa

Aluminum Gallium

³Σ

C_∞v

301

AlGa

Aluminum Gallium

¹Σ

C_∞v

302

Ga₂

Gallium diatomic

³P_iu

303

HBBH

Diborane(2)

³Σ_G

D_∞h

304

LiBH₄

Lithium borohydride

¹A₁

C_3v

305

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

306

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

307

B₂H₆

Diborane

¹A_g

D_2h

308

B₂H₆⁺

Diborane cation

309

Al₂H₆

dialane

¹A_G

D_2h

310

Ga₂H₆

digallane

¹A_G

D_2h

311

LiC

Lithium Carbide

⁴Σ

C_∞v

312

BeC

Beryllium Carbide

³Σ^-

C_∞v

313

BeC

Beryllium Carbide

314

CaC

Calcium monocarbide

315

boron monocarbide

⁴Σ^-

C_∞v

316

boron monocarbide

²Π

C_∞v

317

BC^-

boron monocarbide anion

³Π_u

C_∞v

318

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

319

BC⁺

boron monocarbide cation

³Σ

C_∞v

320

BC⁺

boron monocarbide cation

¹Σ

C_∞v

321

AlC

Aluminum carbide

⁴Σ

C_∞v

322

BSi

Boron silicide

⁴Σ

C_∞v

323

BSi

Boron silicide

²Σ

C_∞v

324

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

325

C₂

Carbon diatomic

³Π_u

D_∞h

326

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

327

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

328

C₂⁺

carbon diatomic cation

²Π

D_∞h

329

SiC

silicon monocarbide

³Σ

C_∞v

330

SiC

silicon monocarbide

¹Σ

C_∞v

331

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

332

SiC⁺

silicon monocarbide cation

²Π

C_∞v

333

Si₂

Silicon diatomic

³Σ_g

D_∞h

334

Si₂

Silicon diatomic

¹Σ_g

D_∞h

335

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

336

Si₂⁺

silcon diatomic cation

²Π

D_∞h

337

GeC

Germanium monocarbide

¹Σ

C_∞v

338

SiGe

Silicon Germanium

339

Ge₂

Germanium diatomic

³Σ_g

D_∞h

340

C₂H

Ethynyl radical

²Σ

C_∞v

341

C₂H^-

Ethynyl anion

¹Σ

C_∞v

342

C₂H⁺

Ethynyl cation

³Π

C_∞v

343

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

344

C₂H₂

Acetylene

¹Σ_g

D_∞h

345

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

346

C₂H₂⁺

acetylene cation

347

CCH₂

vinylidene

¹A₁

C_2v

348

CCH₂

vinylidene

³B₂

C_2v

349

H₂CC^-

vinylidene anion

350

HCCH^-

acetylene anion

351

HCCH^-

acetylene anion

352

Si₂H₂

disilyne

353

Si₂H₂

disilyne

354

Si₂H₂

disilyne

355

Si₂H₂

disilyne

356

CH₃Li

methyl lithium

¹A₁

C_3v

357

CH₂BH

methyleneborane

¹A₁

C_2v

358

C₂H₃

vinyl

²A^'

C_s

359

C₂H₃^-

vinyl anion

¹A^'

C_s

360

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

361

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

362

C₂H₄

Ethylene

¹A_g

D_2h

363

C₂H₄^-

Ethylene anion

²B_2g

D_2h

364

C₂H₄^-

Ethylene anion

²A_g

C_2h

365

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

366

C₂H₄⁺

Ethylene cation

²B₃

D₂

367

CH₃CH

methylmethylene

³A^"

C_s

368

CH₂SiH₂

silaethylene

¹A₁

C_2v

369

Si₂H₄

Disilene

370

Si₂H₄

Disilene

371

Si₂H₄

Disilene

372

CH₃BH₂

methylborane

¹A^'

C_s

373

C₂H₅

Ethyl radical

²A^'

C_s

374

C₂H₅^-

Ethyl anion

¹A^'

C_s

375

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

376

C₂H₆

Ethane

¹A_1g

D_3d

377

C₂H₆

Ethane

¹A₁^'

D_3h

378

C₂H₆⁺

ethane cation

²B_g

C_2h

379

C₂H₆⁺

ethane cation

²A_g

C_i

380

CH₃SiH₃

methyl silane

¹A₁

C₃

381

Si₂H₆

disilane

¹E_u

D_3d

382

GeH₃CH₃

methyl germane

¹A₁

C_3v

383

C₂H₇⁺

Ethane, protonated

¹A

C₂

384

LiN

Lithium Nitride

³Σ

C_∞v

385

LiN

Lithium Nitride

¹Σ

C_∞v

386

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

387

LiP

Lithium monophosphide

388

LiP

Lithium monophosphide

389

BeN

Beryllium mononitride

⁴Σ

C_∞v

390

BeN

Beryllium mononitride

²Π

C_∞v

391

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

392

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

393

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

394

MgN

Magnesium Nitride

395

MgN

Magnesium Nitride

396

BN^-

boron nitride anion

²Σ

C_∞v

397

AlN^-

aluminum mononitride anion

²Σ

C_∞v

398

AlN⁺

aluminum mononitride cation

²Π

C_∞v

399

Boron monophosphide

³Π

C_∞v

400

Boron monophosphide

¹Σ

C_∞v

401

AlP

Aluminum monophosphide

³Σ

C_∞v

402

AlP

Aluminum monophosphide

³Π

C_∞v

403

AlP

Aluminum monophosphide

¹Σ

C_∞v

404

GaN

Gallium mononitride

³Π

C_∞v

405

GaN

Gallium mononitride

¹Σ

C_∞v

406

GaP

Gallium monophosphide

³Σ

C_∞v

407

GaP

Gallium monophosphide

¹Σ

C_∞v

408

GaAs

Gallium arsenide

³Π

409

GaAs

Gallium arsenide

¹Σ

410

boron nitride

³Π

C_∞v

411

boron nitride

¹Σ

C_∞v

412

BN⁺

boron nitride cation

²Π

C_∞v

413

AlN

Aluminum nitride

³Π_i

C_∞v

414

AlN

Aluminum nitride

¹Σ

C_∞v

415

Cyano radical

²Σ

C_∞v

416

CN^-

cyanide anion

¹Σ

C_∞v

417

CN⁺

Cyano cation

¹Σ

C_∞v

418

CP^-

carbon monophosphide anion

¹Σ

C_∞v

419

CP⁺

carbon monophosphide cation

³Σ

C_∞v

420

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

421

SiN^-

silicon mononitride anion

¹Σ

C_∞v

422

SiN⁺

silicon mononitride cation

³Π

C_∞v

423

SiP

Silicon monophosphide

²Π

C_∞v

424

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

425

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

426

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

427

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

428

N₂

Nitrogen diatomic

429

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

430

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

431

Phosphorus mononitride

¹Σ

C_∞v

432

PN^-

phosphorus nitride anion

²Π

C_∞v

433

PN⁺

phosphorus nitride cation

²Π

C_∞v

434

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

435

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

436

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

437

AsN

Arsenic mononitride

¹Σ

C_∞v

438

AsP

Arsenic monophosphide

¹Σ

C_∞v

439

As₂

Arsenic diatomic

¹Σ_g

D_∞h

440

HNB

hydrogen nitrogen boron

²Σ

C_∞v

441

HNC

hydrogen isocyanide

¹Σ

C_∞v

442

HCN

Hydrogen cyanide

¹Σ

C_∞v

443

HCN^-

Hydrogen cyanide anion

²A^'

C_s

444

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

445

HNC⁺

hydrogen isocyanide cation

446

HCP

Phosphaethyne

¹Σ

C_∞v

447

HCP⁺

Phosphaethyne cation

448

NNH

Dinitrogen monohydride

²A^'

C_s

449

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

450

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

451

LiNH₂

lithium amide

452

HBNH

Boranimine

¹Σ

C_∞v

453

CNH₂

Aminomethylidyne radical

²B₂

C_2v

454

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

455

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

456

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

457

HCNH

methyleneazane

²A^'

CS cis

458

HCNH

methyleneazane

²A^'

CS trans

459

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

460

H₂NN

Isodiazene

461

N₂H₂

(E)-diazene

¹A_g

C_2h

462

N₂H₂

(Z)-Diazene

¹A₁

C_2v

463

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

464

CH₂NH

Methanimine

¹A^'

C_s

465

CH₂NH⁺

Methanimine cation

466

CHNH₂

aminomethylene

467

CHNH₂⁺

Aminocarbene cation

468

CH₂PH

Phosphaethene

¹A^'

C_s

469

BH₂NH₂

Boranamine

470

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

471

N₂H₄

Hydrazine

¹A

C₂

472

N₂H₄⁺

hydrazine cation

²A_G

C_2h

473

CH₃NH₂

methyl amine

¹A^'

C_s

474

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

475

CH₃PH₂

Methyl phosphine

¹A^'

C_s

476

SiH₃NH₂

Silane, amino

477

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

478

BH₃PH₃

borane phosphine

479

BH₃NH₃

borane ammonia

¹A₁

C_3v

480

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

481

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

482

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

483

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

484

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

485

N₂H₇⁺

ammonia ammonium dimer

486

LiO

lithium oxide

²Σ

C_∞v

487

LiO^-

lithium oxide anion

¹Σ

C_∞v

488

LiO^-

lithium oxide anion

³Σ

C_∞v

489

LiO⁺

lithium oxide cation

³Σ

C_∞v

490

LiO⁺

lithium oxide cation

¹Σ

C_∞v

491

LiS

Lithium monosulfide

²Π

C_∞v

492

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

493

NaO

sodium monoxide

²Σ

C_∞v

494

NaO^-

sodium oxide anion

¹Σ

C_∞v

495

NaO⁺

sodium oxide cation

³Σ

C_∞v

496

NaS

Sodium sulfide

²Π

C_∞v

497

CuO

Copper Monoxide

²Π

C_∞v

498

LiSe

Lithium monoselenide

499

BeO

beryllium oxide

¹Σ

C_∞v

500

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

501

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

502

MgO

magnesium oxide

¹Σ⁺

C_∞v

503

MgO^-

magnesium oxide anion

²Σ

C_∞v

504

MgO⁺

magnesium oxide cation

²Π

C_∞v

505

CaO

Calcium monoxide

¹Σ

C_∞v

506

MgS^-

magnesium sulfide anion

²Σ

C_∞v

507

MgS⁺

magnesium sulfide cation

²Π

C_∞v

508

CaS

Calcium sulfide

¹Σ

C_∞v

509

ZnO

zinc monoxide

¹Σ

C_∞v

510

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

511

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

512

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

513

boron monoxide

²Σ

C_∞v

514

BO^-

boron monoxide anion

¹Σ

C_∞v

515

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

516

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

517

BS^-

boron monosulfide anion

¹Σ

C_∞v

518

BS⁺

boron monosulfide cation

¹Σ

C_∞v

519

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

520

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

521

ScO

Scandium monoxide

²Σ

C_∞v

522

GaO

Gallium monoxide

²Σ

C_∞v

523

GaS

Gallium monosulfide

524

BO⁺

boron monoxide cation

¹Σ

C_∞v

525

Carbon monoxide

¹Σ

C_∞v

526

Carbon monoxide

³Π

C_∞v

527

CO^-

carbon monoxide anion

²Π

C_∞v

528

CO⁺

carbon monoxide cation

²Σ

C_∞v

529

carbon monosulfide

¹Σ

C_∞v

530

CS^-

carbon monosulfide anion

²Π

C_∞v

531

CS⁺

carbon monosulfide cation

²Σ

C_∞v

532

SiO

Silicon monoxide

¹Σ

C_∞v

533

SiO^-

silicon monoxide anion

²Π

C_∞v

534

SiO⁺

silicon monoxide cation

²Σ

C_∞v

535

SiS

silicon monosulfide

¹Σ

C_∞v

536

SiS^-

silicon monosulfide anion

²Π

C_∞v

537

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

538

TiO

Titanium monoxide

³Δ

C_∞v

539

CSe

Carbon monoselenide

¹Σ

C_∞v

540

GeO

Germanium monoxide

¹Σ

C_∞v

541

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

542

GeS

Germanium monosulfide

¹Σ

C_∞v

543

SiSe

Silicon Monoselenide

544

SiSe⁺

Silicon Monoselenide cation

545

GeSe

Germanium monoselenide

546

Nitric oxide

²Π

C_∞v

547

NO^-

nitric oxide anion

³Σ

C_∞v

548

NO^-

nitric oxide anion

¹Δ

C_∞v

549

NO⁺

nitric oxide cation

¹Σ

C_∞v

550

Mononitrogen monosulfide

²Π

C_∞v

551

NS^-

nitrogen sulfide anion

³Σ

C_∞v

552

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

553

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

554

Phosphorus monoxide

²Π

C_∞v

555

PO^-

phosphorus monoxide anion

³Σ

C_∞v

556

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

557

phosphorus sulfide

²Σ

C_∞v

558

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

559

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

560

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

561

Vanadium monoxide

⁴Σ^-

562

AsO

Arsenic monoxide

²Π

C_∞v

563

NSe

Nitrogen monoselenide

²Π

C_∞v

564

AsS

Arsenic monosulfide

²Π

C_∞v

565

PSe

Phosphorus monoselenide

²Π

C_∞v

566

AsSe

Arsenic monoselenide

²Π

C_∞v

567

O₂

Oxygen diatomic

³Σ_g

D_∞h

568

O₂

Oxygen diatomic

¹Δ_g

D_∞h

569

O₂^-

oxygen diatomic anion

²Π

D_∞h

570

O₂^--

dioxygen dianion

571

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

572

Sulfur monoxide

³Σ

C_∞v

573

Sulfur monoxide

¹Σ

C_∞v

574

SO^-

sulfur monoxide anion

²Π

C_∞v

575

SO⁺

sulfur monoxide cation

²Π

C_∞v

576

S₂

Sulfur diatomic

³Σ_g

D_∞h

577

S₂

Sulfur diatomic

¹Σ

D_∞h

578

S₂^-

sulfur diatomic anion

²Π

D_∞h

579

S₂⁺

sulfur diatomic cation

²Π

D_∞h

580

SeO

Selenium monoxide

³Σ

C_∞v

581

SeO^-

selenium monoxide anion

²Π

C_∞v

582

SeO⁺

selenium monoxide cation

²Π

C_∞v

583

SeS

Selenium monosulfide

³Σ

C_∞v

584

SeS^-

selenium monosulfide anion

²Π

C_∞v

585

SeS⁺

selenium monosulfide cation

²Π

C_∞v

586

Se₂

Selenium diatomic

³Σ_g

D_∞h

587

LiOH

lithium hydroxide

¹Σ

C_∞v

588

BeOH

beryllium monohydroxide

²A^'

C_s

589

BeOH

beryllium monohydroxide

²Σ

C_∞v

590

HBO

Boron hydride oxide

¹Σ

C_∞v

591

HBS

hydrogen boron sulfide

¹Σ

C_∞v

592

COH

Hydroxymethylidyne

593

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

594

HCO

Formyl radical

²A^'

C_s

595

HCO^-

formyl anion

¹A^'

C_s

596

HCO⁺

Formyl cation

¹Σ

C_∞v

597

HCS

Thioformyl radical

²A^'

C_s

598

HCS^-

Thioformyl anion

¹A^'

C_s

599

HCS⁺

Thioformyl cation

¹Σ

C_∞v

600

HNO

Nitrosyl hydride

¹A^'

C_s

601

HNO^-

Nitrosyl hydride anion

²A^"

C_s

602

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

603

NOH

Hydroxyimidogen

³A^"

C_s

604

NOH⁺

O-protonated nitric oxide

²A^'

C_s

605

HNS

Sulfur imide

¹A^'

C_s

606

HNS^-

Sulfur imide anion

²A

C_s

607

HO₂

Hydroperoxy radical

²A^"

C_s

608

HO₂^-

Hydroperoxy anion

¹A^'

C_s

609

HO₂⁺

Hydroperoxy cation

³A^"

C_s

610

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

611

HSO⁺

Sulfur Monoxide, S-protonated

612

SOH

Sulfur Hydroxide

613

SOH⁺

Sulfur Monoxide, protonated

614

HS₂

Thiosulfeno radical

²A^"

C_s

615

H₂CO

Formaldehyde

¹A₁

C_2v

616

H₂CO^-

formaldehyde anion

²A^'

C_s

617

H₂CO^-

formaldehyde anion

618

H₂CO⁺

formaldehyde cation

²B₂

C_2v

619

HOCH

hydroxycarbene

¹A^'

CS trans

620

HOCH

hydroxycarbene

¹A^'

CS cis

621

H₂CS

Thioformaldehyde

¹A₁

C_2v

622

H₂CS^-

thioformaldehyde anion

623

H₂CS^-

thioformaldehyde anion

624

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

625

H₂CSe

Selenoformaldehyde

626

H₂NO

nitroxide

²B₁

C_2v

627

H₂NO

nitroxide

²A^'

C_s

628

H₂O₂

Hydrogen peroxide

¹A

C₂

629

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

630

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

631

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

632

H₂OO

water oxide

633

HOSH

hydrogen thioperoxide

634

H₂S₂

Disulfane

¹A

C₂

635

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

636

H₂Se₂

hydrogen diselenide

637

CH₂OH

Hydroxymethyl radical

²A

C₁

638

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

639

CH₃O^-

methoxy anion

¹A₁

C_3v

640

CH₃O⁺

Methoxy cation

³A₁

C_3v

641

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

642

NH₂OH

hydroxylamine

¹A^'

C_s

643

NH₂OH⁺

Hydroxylamine cation

644

NH₃O

Ammonia Oxide

¹A₁

C_3v

645

H₂POH

Phosphinous acid

¹A₁^'

CS trans

646

H₂POH

Phosphinous acid

¹A₁^'

CS cis

647

H₃PO

Phosphine oxide

¹A₁

C_3v

648

NH₂SH

Thiohydroxylamine

649

NH₂SH

Thiohydroxylamine

650

NH₃S

sulfidoazane

651

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

652

CH₃OH

Methyl alcohol

¹A^'

C_s

653

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

654

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

655

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

656

CH₃OH⁺

Methyl alcohol cation

²A

C₁

657

CH₃SH

Methanethiol

¹A^'

C_s

658

CH₃SH⁺

Methanethiol cation

²A^"

C_s

659

SiH₃OH

silanol

660

CH₃SeH

Methane selenol

¹A^'

C_s

661

NH₂OH₂⁺

protonated hydroxylamine

662

NH₃OH⁺

N-protonated hydroxylamine

663

H₂OH₂O

water dimer

¹A^'

C_s

664

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

665

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

666

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

667

LiF

lithium fluoride

¹Σ

C_∞v

668

LiCl

lithium chloride

¹Σ

C_∞v

669

LiCl^-

lithium chloride anion

²Σ

C_∞v

670

LiCl⁺

lithium chloride cation

²Π

C_∞v

671

NaF

sodium fluoride

¹Σ

C_∞v

672

NaF^-

sodium fluoride anion

²Σ

C_∞v

673

NaF⁺

sodium fluoride cation

²Σ

C_∞v

674

NaCl

Sodium Chloride

¹Σ

C_∞v

675

NaCl^-

sodium chloride anion

²Σ

C_∞v

676

NaCl⁺

sodium chloride cation

²Π

C_∞v

677

CuF

Copper monofluoride

¹Σ

C_∞v

678

LiBr

Lithium Bromide

¹Σ

C_∞v

679

LiBr^-

lithium bromide anion

²Σ

C_∞v

680

LiBr⁺

lithium bromide cation

²Π

C_∞v

681

NaBr

Sodium Bromide

¹Σ

C_∞v

682

LiF^-

lithium fluoride anion

²Σ

C_∞v

683

LiF⁺

lithium fluoride cation

²Π

C_∞v

684

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

685

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

686

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

687

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

688

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

689

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

690

CaCl

calcium monochloride

²Σ

C_∞v

691

TiCl

Titanium Monochloride

⁴Σ

C_∞v

692

ZnF

Zinc monofluoride

²Σ

C_∞v

693

CaBr

Calcium monobromide

694

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

695

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

696

Boron monofluoride

¹Σ

C_∞v

697

BF^-

Boron monofluoride anion

²Π

C_∞v

698

BF⁺

Boron monofluoride cation

²Σ

C_∞v

699

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

700

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

701

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

702

BCl^-

boron monochloride anion

²Π

C_∞v

703

BCl⁺

boron monochloride cation

²Σ

C_∞v

704

AlCl

Aluminum monochloride

¹Σ

C_∞v

705

AlCl^-

aluminum monochloride anion

²Π

C_∞v

706

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

707

ScF

Scandium monofluoride

¹Σ

C_∞v

708

BBr

Boron monobromide

¹Σ

C_∞v

709

GaF

Gallium monofluoride

¹Σ

C_∞v

710

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

711

AlBr

Aluminum monobromide

712

GaCl

Gallium monochloride

¹Σ_G

C_∞v

713

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

714

GaBr

Gallium monobromide

715

Fluoromethylidyne

²Π

C_∞v

716

CF^-

carbon monofluoride anion

³Σ

C_∞v

717

CF^-

carbon monofluoride anion

¹Σ

C_∞v

718

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

719

CCl^-

carbon monochloride anion

³Σ

C_∞v

720

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

721

SiF

silicon monofluoride

²Π

C_∞v

722

SiF^-

silicon monofluoride anion

³Σ

C_∞v

723

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

724

SiCl

Clorosilylidyne

²Π

C_∞v

725

SiCl^-

silicon monochloride anion

³Σ

C_∞v

726

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

727

CBr

Carbon monobromide

²Π

C_∞v

728

GeF

Germanium monofluoride

²Π

C_∞v

729

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

730

GeCl

Germanium monochloride

²Π

C_∞v

731

GeCl⁺

Germanium monochloride cation

732

SiBr

Silicon monobromide

²Π

C_∞v

733

SiBr⁺

Silicon monobromide cation

734

nitrogen fluoride

¹Σ

C_∞v

735

NF^-

nitrogen monofluorine anion

²Π

C_∞v

736

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

737

NCl

nitrogen monochloride

³Σ

C_∞v

738

NCl

nitrogen monochloride

¹Σ

C_∞v

739

NCl^-

nitrogen monochloride anion

²Π

C_∞v

740

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

741

phosphorus monofluoride

¹Δ

C_∞v

742

PF^-

phosphorus monofluoride anion

²Π

C_∞v

743

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

744

PCl

phosphorus chloride

¹Σ

C_∞v

745

PCl^-

phosphorus monochloride anion

²Π

C_∞v

746

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

747

AsF

Arsenic monofluoride

³Σ

C_∞v

748

AsF

Arsenic monofluoride

¹Δ

C_∞v

749

NBr

nitrogen monobromide

³Σ^-

C_∞v

750

AsCl

Arsenic monochloride

³Σ

C_∞v

751

PBr

Phosphorus monobromide

752

Oxygen monofluoride

²Π

C_∞v

753

FO^-

flourine oxide anion

¹Σ

C_∞v

754

FO⁺

fluorine monoxide cation

³Σ

C_∞v

755

ClO

Monochlorine monoxide

²Π

C_∞v

756

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

757

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

758

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

759

Monosulfur monofluoride

²Π

C_∞v

760

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

761

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

762

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

763

SCl

sulfur monochloride

²Π

C_∞v

764

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

765

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

766

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

767

BrO

Bromine monoxide

²Π

C_∞v

768

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

769

BrO⁺

Bromine monoxide cation

770

SeF

Selenium monofluoride

²Π

C_∞v

771

SBr

Sulfur monobromide radical

772

SBr⁺

Sulfur monobromide cation

773

SeCl

Selenium monochloride

²Π

C_∞v

774

SeBr

Selenium monobromide

775

BrCl

Bromine monochloride

¹Σ

C_∞v

776

F₂

Fluorine diatomic

¹Σ_g

D_∞h

777

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

778

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

779

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

780

ClF⁺

clorine monofluoride cation

²Π

C_∞v

781

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

782

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

783

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

784

BrF

Bromine monofluoride

¹Σ

C_∞v

785

BrF^-

bromine fluoride anion

²Σ

C_∞v

786

BrCl^-

bromine chloride anion

²Σ

C_∞v

787

BrCl⁺

bromine chloride cation

²Π

C_∞v

788

Br₂

Bromine diatomic

¹Σ_g

D_∞h

789

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

790

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

791

HCF

Fluoromethylene

¹A^'

C_s

792

HCF

Fluoromethylene

³A^"

C_s

793

HCCl

Chloromethylene

¹A^'

C_s

794

HCCl

Chloromethylene

³A^"

C_s

795

HSiF

fluorosilylene

796

HSiCl

Chlorosilylene

797

HSiBr

monobromosilylene

798

CHBr

bromomethylene

¹A^'

C_s

799

CHBr

bromomethylene

³A^"

C_s

800

HOF

Hypofluorous acid

¹A^'

C_s

801

HOCl

hypochlorous acid

¹A^'

C_s

802

HOCl⁺

hypochlorous acid cation

803

HOBr

Hypobromous acid

¹A^'

C_s

804

HOBr⁺

Hypobromous acid cation

²A^"

C_s

805

F₂H⁺

Fluorine, protonated

¹A^'

C_s

806

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

807

ClFH⁺

Chlorine fluoride, F-protonated

808

FClH⁺

Chlorine fluoride, Cl-protonated

809

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

810

CH₂Br

bromomethyl radical

²A^'

C_s

811

CH₂Br

bromomethyl radical

812

CH₂F

fluoromethyl radical

²A

C_s

813

CH₂F⁺

fluoromethyl cation

814

CH₂Cl⁺

chloromethyl cation

815

CH₂Cl

chloromethyl radical

²A^'

C_s

816

CH₂Cl

chloromethyl radical

²B₁

C_2v

817

NH₂F

monofluoroamine

¹A^'

C_s

818

NH₂Cl

chloramine

¹A^'

C_s

819

CH₃F⁺

methyl fluoride cation

820

CD₃F

methylfluoride-d3

¹A₁

C_3v

821

CH₃F

Methyl fluoride

¹A₁

C_3v

822

CD₃Cl

methyl chloride d3

¹A₁

C_3v

823

CH₃Cl

Methyl chloride

¹A₁

C_3v

824

CH₃Cl⁺

Methyl chloride cation

825

SiH₃F

monofluorosilane

¹A₁

C_3v

826

SiH₃Cl

chlorosilane

¹A₁

C₁

827

CH₃Br

methyl bromide

¹A₁

C_3v

828

GeH₃F

monofluorogermane

829

GeH₃Cl

monochlorogermane

830

SiH₃Br

bromosilane

¹A₁

C_3v

831

NH₃Cl⁺

protonated monochloroammonia

832

CH₃ClH⁺

methyl chloride, protonated

833

NH₄Cl

Ammonium chloride

834

LiNe⁺

Lithium Neon cation

835

Ne₂

Neon diatomic

¹Σ_g

D_∞h

836

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

837

Ar₂

Argon diatomic

¹S_g

D_∞h

838

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

839

Li₃

Lithium trimer

²B₂

C_2v

840

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

841

C₃

carbon trimer

¹Σ_g

D_∞h

842

C₃

carbon trimer

¹A₁

C_2v

843

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

844

SiC₂

Silicon dicarbide

845

C₃H₃

cyclopropenyl radical

²A^'

C_s

846

C₃H₃^-

Propargyl anion

¹A^'

C_s

847

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

848

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

849

C₃H₄

cyclopropene

¹A₁

C_2v

850

CH₂CCH₂

allene

¹A₁

D_2d

851

CH₃CCH

propyne

¹A^'

C_3v

852

C₃H₅

Allyl radical

²A₂

C_2v

853

C₃H₅

Allyl radical

²A^"

C_s

854

C₃H₅⁺

Allyl cation

¹A₁

C_2v

855

CH₃CHCH

1-propenyl radical

²A^'

C_s

856

C₃H₆

Cyclopropane

¹A₁^'

D_3h

857

CH₂CHCH₃

Propene

¹A^'

C_s

858

C₃H₇

n-Propyl radical

²A^"

C₁

859

C₃H₇⁺

cyclopropane, protonated

860

CH₃CHCH₃

Isopropyl radical

²A

C₂

861

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

862

C₃H₈

Propane

¹A₁

C_2v

863

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

864

Si₃H₈

trisilane

865

LiCN

lithium cyanide

¹Σ

C*V LiCN

866

LiCN

lithium cyanide

¹A^'

C_s

867

LiCN

lithium cyanide

¹Σ

C*V LiNC

868

NaCN

Sodium Cyanide

¹Σ

C_∞v

869

NaCN

Sodium Cyanide

¹A

C_s

870

NaCN

Sodium Cyanide

¹Σ

C_∞v

871

ZnCN

Zinc monocyanide

²Σ

C_∞v

872

ZnNC

Zinc isocyanide

²Σ

C_∞v

873

AlCN

Aluminum monocyanide

874

AlNC

Aluminum isocyanide

875

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

876

CNN

Diazocarbene

877

NCN

Cyanoimidogen

³Σ_g

D_∞h

878

NCN

Cyanoimidogen

¹Σ_g

D_∞h

879

N₃

azide radical

²Π_g

D_∞h

880

N₃^-

azide anion

¹Σ_G

D_∞h

881

N₃⁺

azide cation

³Σ_g

D_∞h

882

N₃⁺

azide cation

³Σ

C_∞v

883

HCCN

cyanomethylene

³A^"

C_s

884

HCCN

cyanomethylene

³Σ

C_∞v

885

HCCN

cyanomethylene

886

HN₃

hydrogen azide

¹A^'

C_s

887

HN₃⁺

Hydrazoic acid cation

888

HNCNH

diiminomethane

¹A

C₂

889

CH₂N₂

diazirine

¹A₁

C_2v

890

CH₂NN

diazomethane

¹A₁

C_2v

891

NH₂CN

cyanamide

¹A^'

C_s

892

NH₂CN

cyanamide

¹A₁

C_2v

893

HNNNH⁺

1,2-Triazadienium

894

NH₂NN⁺

hydrazoic acid, protonated

895

CH₃CN

Acetonitrile

¹A₁

C_3v

896

CH₃CN^-

acetonitrile anion

²E

C_3v

897

CH₃CN^-

acetonitrile anion

²A^'

C_s

898

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

899

CH₃NC

methyl isocyanide

¹A₁

C_3v

900

CHNCH₂

2H-Azirine

901

CHNHCH

1H-Azirine

902

H₂CCNH

Ethenimine

903

H₂CNCH

methyleneaminomethylene

904

HCCNH₂

Ethynamine

905

HCNCH₂⁺

2H-Azirine cation

906

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

907

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

908

NH₂CNH⁺

cyanamide, cn protonated

909

NH₃CN⁺

cyanamide, amine protonated

910

CH₂CHNH

vinylazine

²A^"

CS cis

911

CH₂CHNH

vinylazine

²A^"

CS trans

912

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

913

NHCHNH₂

aminomethanimine

¹A

C₁

914

CH₂CHNH₂

aminoethene

¹A

C₁

915

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

916

CH₃CHNH

ethanimine

¹A^'

CS NH up

917

CH₃CHNH

ethanimine

¹A^'

CS NH down

918

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

919

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

920

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

921

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

922

CH₃CH₂NH₂

Ethylamine

923

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

924

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

925

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

926

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

927

Li₂O

dilithium oxide

¹Σ_g

D_∞h

928

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

929

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

930

Li₂S

dilithium sulfide

¹A₁

C_2v

931

Na₂O

disodium monoxide

¹Σ_g

Linear

932

Na₂O

disodium monoxide

¹A₁

C_2v

933

Na₂S

Sodium sulfide

934

Na₂S

Sodium sulfide

935

LiO₂

Lithium dioxide

936

NaO₂

Sodium superoxide

937

CCO

Dicarbon monoxide

³Σ

C_∞v

938

CCO

Dicarbon monoxide

¹Π

C_∞v

939

CNO^-

fulminate

¹Σ

C_∞v

940

NCO

isocyanato radical

²Π

C_∞v

941

NCO^-

cyanate

¹Σ

C_∞v

942

SCN

thiocyanato radical

²Π

C_∞v

943

SCN^-

thiocyanide anion

¹Σ

C_∞v

944

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

945

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

946

N₂O

Nitrous oxide

¹Σ

C_∞v

947

N₂O^-

Nitrous oxide anion

²A^'

C_s

948

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

949

NNS

Nitrogen sulfide

¹Σ

C_∞v

950

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

951

CO₂

Carbon dioxide

¹Σ_g

D_∞h

952

CO₂^-

Carbon dioxide anion

²A₁

C_2v

953

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

954

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

955

OCS

Carbonyl sulfide

¹Σ

C_∞v

956

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

957

CS₂

Carbon disulfide

¹Σ_g

D_∞h

958

CS₂^-

Carbon disulfide anion

²A₁

C_2v

959

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

960

TiO₂

Titanium dioxide

¹A₁

C_2v

961

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

962

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

963

OCSe

Carbonyl selenide

¹Σ

C_∞v

964

SCSe

Carbon sulfide selenide

965

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

966

CSe₂

Carbon diselenide

¹A₁

D_∞h

967

NO₂

Nitrogen dioxide

²A₁

C_2v

968

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

969

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

970

NSO

sulfinyl amidogen

971

PO₂

Phosphorus dioxide

²A₁

C_2v

972

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

973

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

974

SNO

Nitrogen oxide sulfide

975

AsO₂

Aresenic dioxide

²A₁

C_2v

976

O₃

Ozone

¹A₁

C_s

977

O₃^-

Ozone anion

²B₁

C_2v

978

O₃⁺

Ozone cation

²A₁

C_2v

979

SO₂

Sulfur dioxide

¹A₁

C_2v

980

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

981

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

982

SSO

Disulfur monoxide

¹A^'

C_s

983

S₃

Sulfur trimer

¹A₁

C_2v

984

S₃

Sulfur trimer

985

S₃^-

Sulfur trimer anion

²B₁

C_2v

986

S₃⁺

Sulfur trimer cation

²B₂

C_2v

987

SeO₂

Selenium dioxide

¹A₁

C_2v

988

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

989

HCCO

ketenyl radical

²Π

C_∞v

990

HCCO

ketenyl radical

²A^"

C_s

991

HCNO

fulminic acid

¹Σ

C_∞v

992

HCNO

fulminic acid

¹A^'

C_s

993

HNCO

Isocyanic acid

¹A^'

C_s

994

HOCN

cyanic acid

¹A^'

C_s

995

HNCS

Isothiocyanic acid

996

HNCS

Isothiocyanic acid

997

HSCN

thiocyanic acid

¹A^'

C_s

998

HCO₂^-

formate anion

¹A₁

C_2v

999

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1000

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1001

HCOO

formate neutral radical

²A^'

C_s

1002

HOCO

Hydrocarboxyl radical

¹A^'

cis

1003

HOCO

Hydrocarboxyl radical

¹A^'

trans

1004

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1005

HNO₂⁺

nitrous acid cation

²A^'

C_s

1006

O₃H⁺

protonated ozone

¹A^'

C_s

1007

O₃H⁺

protonated ozone

1008

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1009

C₂H₂O

Oxirene

¹A₁

C_2v

1010

CH₂CO

Ketene

¹A₁

C_2v

1011

CH₂CO⁺

Ketene cation

²B₁

C_2v

1012

HCCOH

ethynol

¹A^'

C_s

1013

CH₂CS

Thioketene

1014

Be(OH)₂

Beryllium hydroxide

1015

Be(OH)₂

Beryllium hydroxide

1016

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1017

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1018

NH₂NO

Nitrosamide

¹A

C₁

1019

CH₂O₂

Dioxirane

¹A₁

C_2v

1020

H₂COO

Dioxymethyl radical

²A^'

C_s

1021

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1022

HCOOH

Formic acid

¹A^'

C_s

1023

HCOOH

Formic acid

1024

H₂O₃

Hydrogen trioxide

¹A

C₂

1025

HSSSH

trisulfane

¹A

C₂

1026

HSSSH

trisulfane

¹A^'

C_s

1027

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1028

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1029

BH₃CO

Borane carbonyl

¹A₁

C_3v

1030

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1031

CH₂CHO

Vinyloxy radical

²A^"

C_s

1032

CH₂COH⁺

ketene, protonated

1033

CH₃CO

Acetyl radical

²A^'

C_s

1034

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1035

CH₂NOH

formaldoxime

¹A^'

C_s

1036

CH₃NO

nitrosomethane

¹A^'

C_s

1037

CHONH₂

formamide

¹A^'

Planar

1038

CHONH₂

formamide

¹A

Non-Planar

1039

CNOH₃

1,2-oxaziridine

¹A

C₁

1040

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1041

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1042

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1043

CHSNH₂

thioformamide

1044

NHCHSH

Methanimidothioic acid

1045

CH₂OOH

CH2OOH radical

²A

C₁

1046

CH₃OO

methylperoxy radical

²A^"

C_s

1047

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1048

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1049

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1050

C₂H₄O⁺

ethylene oxide cation

1051

CH₂CHOH

ethenol

¹A^'

C_s

1052

CH₃CHO

Acetaldehyde

¹A^'

C_s

1053

CH₃CHO⁺

acetaldehyde cation

1054

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1055

C₂H₄S

Thiirane

¹A₁

C_2v

1056

CH₂CHSH

Ethenethiol

1057

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1058

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1059

NH₂CHOH⁺

Formamide, O-protonated

1060

CH₂(OH)₂

methanediol

¹A

C₂

1061

CH₃OOH

Methyl peroxide

¹A

C₁

1062

CH₃SSH

Hydrogen methyl disulfide

1063

HSCH₂SH

Methanedithiol

1064

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1065

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1066

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1067

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1068

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1069

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1070

CH₃OCH₂

methoxymethyl radical

²A

C₁

1071

NH₂CH₂OH

aminomethanol

1072

CH₃CH₂OH

Ethanol

¹A^'

C_s

1073

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1074

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1075

CH₃CH₂SH

ethanethiol

¹A

C₁

1076

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1077

CH₃SCH₃⁺

dimethyl sulfide cation

1078

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1079

CuF₂

Copper difluoride

²Π_g

D_∞h

1080

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1081

FCN

Cyanogen fluoride

¹Σ

C_∞v

1082

ClCN

chlorocyanogen

¹Σ

C_∞v

1083

BrCN

Cyanogen bromide

¹Σ

C_∞v

1084

FBO

Boron monofluoride monoxide

1085

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1086

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1087

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1088

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1089

BeBr₂

Beryllium bromide

1090

CaBr₂

Calcium dibromide

1091

FCO

Carbonyl fluoride

²A^'

C_s

1092

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1093

ClCO

carbonyl monochloride

²A^'

C_s

1094

BF₂

Boron difluoride radical

²A₁

C_2v

1095

FNO

Nitrosyl fluoride

¹A^'

C_s

1096

ClNO

Nitrosyl chloride

¹A^'

C_s

1097

FNS

Thionitrosyl fluoride

¹A^'

C_s

1098

FSN

Thiazyl fluoride

¹A^'

C_s

1099

OPCl

Phosphorus oxychloride

1100

BrNO

Nitrosyl bromide

¹A^'

C_s

1101

CF₂

Difluoromethylene

¹A₁

D_∞h

1102

CF₂

Difluoromethylene

³B₁

C_2v

1103

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1104

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1105

CFCl

chlorofluoromethylene

¹A^'

C_s

1106

SiF₂

Silicon difluoride

¹A₁

C_2v

1107

SiF₂

Silicon difluoride

³B₁

C_2v

1108

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1109

CCl₂

dichloromethylene

¹A₁

C_2v

1110

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1111

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1112

GeF₂

Germanium difluoride

¹A₁

C_2v

1113

GeCl₂

Germanium dichloride

¹A₁

C_2v

1114

CBr₂

dibromomethylene

¹A₁

C_2v

1115

CBr₂

dibromomethylene

³B₁

C_2v

1116

FOO⁺

Fluorine dioxide cation

1117

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1118

OClO

Chlorine dioxide

²B₁

D_∞h

1119

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1120

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1121

ClSO

Sulfur chloride oxide

²A^"

C_s

1122

BrOO

Bromine dioxide

1123

OBrO

Bromine dioxide radical

²B₁

C_2v

1124

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1125

PF₂

Phosphorus difluoride

1126

PF₂⁺

Phosphorus difluoride cation

1127

FClO

chlorosyl fluoride

¹A^'

C_s

1128

F₂O

Difluorine monoxide

¹A₁

C_2v

1129

ClOF

Chlorine hypofluorite

¹A^'

C_s

1130

SF₂

sulfur difluoride

¹A₁

C_2v

1131

SF₂^-

sulfur difluoride anion

²A^'

C_s

1132

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1133

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1134

SCl₂

Sulfur dichloride

¹A₁

C_2v

1135

SeF₂

Selenium difluoride

1136

BrOCl

Bromine hypochlorite

¹A^'

C_s

1137

SeCl₂

Selenium Dichloride

1138

SBr₂

Sulfur dibromide

1139

SeBr₂

Selenium dibromide

1140

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1141

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1142

Br₃^-

tribromide anion

1143

SFCl

Sulfur chloride fluoride

1144

HCCF

Fluoroacetylene

¹Σ

C_∞v

1145

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1146

HCCCl

Chloroacetylene

¹Σ

C_∞v

1147

HCCBr

bromoacetylene

¹Σ

C_∞v

1148

HFCO

formyl fluoride

¹A^'

C_s

1149

HFCO⁺

formyl fluoride cation

²A^'

C_s

1150

COHCl

Formyl chloride

¹A^'

C_s

1151

COHBr

Formyl bromide

¹A^'

C_s

1152

CHCl₂

dichloromethyl radical

²B₁

C_2v

1153

CHCl₂

dichloromethyl radical

²A^'

C_s

1154

CHF₂

difluoromethyl radical

²A

C_s

1155

CHF₂⁺

difluoromethyl cation

1156

CHFCl

Chlorofluoromethyl radical

1157

CHFCl⁺

Chlorofluoromethyl cation

1158

CHCl₂⁺

dichloromethyl cation

1159

CHBr₂

dibromomethyl radical

1160

HOClO

Chlorous acid

¹A

C₁

1161

NHF₂

difluoramine

1162

NHCl₂

dichloroamine

1163

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1164

CH₂FCl

fluorochloromethane

¹A^'

C_s

1165

SiH₂F₂

difluorosilane

1166

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1167

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1168

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1169

CH₂Br₂

dibromomethane

¹A₁

C_2v

1170

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1171

CH₃MgBr

Methyl Magnesium Bromide

1172

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1173

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1174

C₂H₃Br

vinyl bromide

¹A^'

C_s

1175

CH₂FOH

fluoromethanol

1176

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1177

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1178

CHClCH₃

1-chloroethyl radical

²A

C₁

1179

C₂H₅F

fluoroethane

¹A^'

C_s

1180

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1181

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1182

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1183

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1184

C₄

Carbon tetramer

³Σ_g

D_∞h

1185

C₄

Carbon tetramer

1186

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1187

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1188

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1189

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1190

C₄H₄

cyclobutadiene

¹A_g

D_2h

1191

C₄H₄

Tetrahedrane

1192

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1193

C₄H₆

1-Methylcyclopropene

¹A

C₁

1194

C₄H₆

Cyclobutene

¹A₁

C_2v

1195

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1196

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1197

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1198

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1199

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1200

C₄H₈

methylcyclopropane

¹A^'

C_s

1201

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1202

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1203

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1204

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1205

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1206

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1207

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1208

Li₃N

trilithium nitride

¹A^'

D_3h

1209

Li₃N

trilithium nitride

¹A₁

C_3v

1210

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1211

P₄

Phosphorus tetramer

¹A₁

T_d

1212

As₄

Arsenic tetramer

¹A₁

T_d

1213

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1214

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1215

H₂CNCN

cyanamide, methylene

1216

HNCCNH

Ethenediimine

1217

C₃H₃N

acrylonitrile

¹A^'

C_s

1218

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1219

CH₃N₃

methyl azide

¹A^'

C_s

1220

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1221

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1222

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1223

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1224

CH₅N₃

Guanidine

¹A

C₁

1225

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1226

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1227

H₂NCHCHNH₂

diaminoethylene

1228

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1229

CH₆N₃⁺

guanidinium

¹A₁

D₃

1230

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1231

CH₇N₃

triaminomethane

1232

C₄H₈

cyclobutane

¹A₁

D_2d

1233

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1234

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1235

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1236

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1237

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1238

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1239

N(SiH₃)₃

trisilylamine

1240

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1241

(CH₃)₃NH⁺

protonated trimethyl amine

1242

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1243

Na₂O₂

disodium dioxide

1244

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1245

ONNO

NO dimer

¹A_g

trans C2H

1246

ONNO

NO dimer

¹A₁

cis C2V

1247

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1248

CO₃^--

carbonate

¹A₁^'

D_3h

1249

CS₃^--

Carbonotrithioate

1250

NO₃

Nitrogen trioxide

²B₂

one long, two short

1251

NO₃^-

nitrate anion

¹A₁^'

D_3h

1252

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1253

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1254

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1255

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1256

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1257

SO₃^--

Sulfate dianion

1258

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1259

SeO₃

selenium trioxide

¹A₁^'

D_3h

1260

S₄

Sulfur tetramer

1261

S₄

Sulfur tetramer

1262

S₄

Sulfur tetramer

1263

HCO₃^-

bicarbonate anion

1264

HNO₃

Nitric acid

¹A^'

C_s

1265

HSO₃

Hydroxysulfonyl radical

²A

C₁

1266

NH₂NO₂

nitramide

¹A^'

C_s

1267

C₃H₂O

Propadienal

1268

C₃H₂O

Propadienal

1269

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1270

H₂CO₃

Carbonic acid

¹A₁

C_2v

1271

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1272

H₂SO₃

Sulfurous acid

¹A^'

C_s

1273

CH₃NCO

methylisocyante

1274

HOCH₂CN

cyanomethanol

1275

CH₃COO^-

acetate anion

¹A^'

eclipsed

1276

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1277

CH₃ONO

Methyl nitrite

¹A^'

C₁

1278

NH₂COOH

Carbamic acid

¹A^'

C_s

1279

NH₂COOH

Carbamic acid

¹A

C₁

1280

H₃BO₃

Boric acid

¹A^'

C_3h

1281

H₃AlO₃

Aluminum hydroxide

1282

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1283

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1284

C₃H₄O

allenol

¹A^'

C_s

1285

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1286

C₃H₄O

Methylketene

¹A^'

C_s

1287

CH₂CHCHO

Acrolein

¹A^'

C_s

1288

CH₂CHCHO

Acrolein

1289

NH₂CONH₂

Urea

¹A

C₂

1290

NH₂CONH₂

Urea

¹A^'

C_s

1291

NH₂CONH₂

Urea

¹A₁

C_2v

1292

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1293

CH₃COOH

Acetic acid

¹A^'

C_s

1294

CH₃OCHO

methyl formate

¹A^'

C_s

1295

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1296

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1297

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1298

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1299

CH₂C(OH)NH₂

1-amino vinyl alchohol

1300

CH₃C(OH)=NH

Ethaninidic acid

1301

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1302

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1303

CH₃CONH₂

Acetamide

¹A^'

C₁

1304

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1305

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1306

CH₃CSNH₂

Ethanethioamide

1307

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1308

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1309

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1310

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1311

C₃H₅OH

Cyclopropanol

¹A

C₁

1312

C₃H₆O

2-Propen-1-ol

¹A

C₁

1313

C₃H₆O

Acetone enol

¹A^'

C_s

1314

C₃H₆O

Oxetane

¹A₁

C_2v

1315

C₃H₆O

Oxetane

¹A^'

C_s

1316

C₃H₆O

Propylene oxide

¹A

C₁

1317

CH₃CH₂CHO

Propanal

¹A^'

C_s

1318

CH₃COCH₃

Acetone

¹A₁

C_2v

1319

CH₃COCH₃^-

acetone anion

²A^'

C_s

1320

C₃H₆S

Thietane

¹A^'

C_s

1321

C₃H₆S

Thiirane, methyl-

¹A

C₁

1322

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1323

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1324

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1325

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1326

C₃H₇OH

1-Propanol

¹A^'

C_s

1327

C₃H₇OH

1-Propanol

1328

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1329

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1330

Li₂F₂

Lithium fluoride dimer

1331

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1332

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1333

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1334

FNO₂

Nitryl fluoride

¹A₁

C_2v

1335

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1336

ClNO₂

Nitryl chloride

¹A₁

C_2v

1337

ClONO

chlorine nitrite

¹A^'

CS cis

1338

BrONO

Bromine nitrite

¹A^'

CS trans

1339

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1340

CF₂O

Carbonic difluoride

¹A₁

C_2v

1341

CF₂O⁺

Carbonic difluoride cation

1342

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1343

CCl₂O

Phosgene

¹A₁

C_2v

1344

Cl₂CS

Thiophosgene

¹A₁

C_2v

1345

COBr₂

Carbonic dibromide

¹A₁

C_2v

1346

BF₃

Borane, trifluoro-

¹A^'

D_3h

1347

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1348

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1349

BF₃⁺

boron trifluoride cation

1350

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1351

BClF₂

Chlorodifluoroborane

1352

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1353

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1354

BCl₃⁺

Boron Trichloride cation

1355

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1356

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1357

BBr₃

Boron tribromide

¹A₁^'

D_3h

1358

ClO₃^-

chlorate anion

¹A₁

C_3v

1359

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1360

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1361

CF₂Cl

difluorochloromethyl radical

1362

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1363

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1364

CFCl₂

dichlorofluoromethyl radical

1365

CCl₃

Trichloromethyl radical

²A₁

C₃

1366

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1367

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1368

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1369

CBr₃

tribromomethyl radical

1370

FOOF

Perfluoroperoxide

¹A

C₂

1371

ClO₂F

Chloryl fluoride

¹A^'

C_s

1372

F₂SO

Thionyl Fluoride

¹A^'

C_s

1373

ClOOCl

Dichlorine dioxide

¹A

C₂

1374

FSSF

Difluorodisulfane

¹A

C₂

1375

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1376

SOCl₂

thionyl chloride

¹A^'

C_s

1377

SSCl₂

Thiothionyl chloride

1378

SeOCl₂

selenium oxychloride

¹A^'

C_s

1379

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1380

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1381

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1382

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1383

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1384

NCl₃

nitrogen trichloride

¹A₁

C_3v

1385

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1386

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1387

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1388

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1389

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1390

ClSSCl

Disulfur dichloride

¹A

C₂

1391

SF₃

Sulfur trifluoride

²A^'

C_s

1392

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1393

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1394

BrF₃

Bromine trifluoride

¹A₁

C_2v

1395

HClO₃

Chloric Acid

¹A^'

C_s

1396

HClO₃

Chloric Acid

¹A

C₁

1397

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1398

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1399

SiHF₃

trifluorosilane

1400

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1401

CDCl₃

trichloromethane-d

¹A₁

C_3v

1402

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1403

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1404

CHFClBr

fluorochlorobromomethane

¹A

C₁

1405

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1406

CHBr₂F

dibromofluoromethane

1407

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1408

CHBr₃

bromoform

¹A₁

C_3v

1409

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1410

AsF₃H⁺

Arsenic trifluoride, protonated

1411

C₂H₂F₂

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

¹A_g

C_2h

1412

C₂H₂F₂

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

¹A₁

C_2v

1413

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1414

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1415

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1416

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1417

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1418

CHClCHCl

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

¹A₁

C_2v

1419

CHBrCHBr

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

1420

CHBrCHBr

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

1421

CH₃COF

Acetyl fluoride

¹A^'

NULL

1422

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1423

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1424

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1425

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1426

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1427

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1428

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1429

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1430

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1431

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1432

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1433

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1434

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1435

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1436

CH₂CHCH₂F

Allyl Fluoride

1437

CH₂CHCH₂F

Allyl Fluoride

1438

CH₃CHCHF

trans-1-Fluoro-1-propene

1439

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1440

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1441

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1442

CH₂FCH₂OH

2-fluoroethanol

1443

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1444

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1445

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1446

CH₂FCH₂CH₃

1-Fluoropropane

1447

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1448

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1449

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1450

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1451

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1452

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1453

B₅H₉

pentaborane9

1454

C₅H₄

pentatetraene

1455

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1456

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1457

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1458

C₅H₆

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

¹A^'

C_s

1459

C₅H₆

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

¹A^'

C_s

1460

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1461

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1462

C₅H₆

Propellane

¹A₁

D_3h

1463

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1464

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1465

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1466

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1467

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1468

C₅H₈

1,4-Pentadiene

¹A

C₂

1469

C₅H₈

1-pentyne

¹A^'

C_s

1470

C₅H₈

Bicyclo[1.1.1]pentane

1471

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1472

C₅H₈

Cyclopentene

¹A^'

C_s

1473

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1474

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1475

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1476

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1477

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1478

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1479

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1480

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1481

C₃H₂N₂

Malononitrile

¹A₁

C_s

1482

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1483

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1484

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1485

C₄H₄N

pyrrolide radical

²A₂

C_2v

1486

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1487

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1488

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1489

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1490

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1491

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1492

C₄H₅N

Pyrrole

¹A₁

C_2v

1493

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1494

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1495

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1496

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1497

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1498

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1499

C₄H₉N

Pyrrolidine

¹A^'

C_s

1500

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1501

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1502

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1503

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1504

B₂O₃

diboron trioxide

1505

B₂O₃

diboron trioxide

1506

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1507

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1508

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1509

PO₄^---

phosphate

¹A₁

T_d

1510

SO₄^--

sulfate

¹A₁

T_d

1511

HOONO₂

peroxy nitric acid

¹A

C₁

1512

HSO₄^-

bisulfate anion

¹A^'

C_s

1513

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1514

CHOCOOH

oxo acetic acid

¹A^'

C_s

1515

CHOOCHO

diformyl ether

1516

H₂SO₄

Sulfuric acid

¹A

C₁

1517

H₂SeO₄

Selenic acid

¹A

C₂

1518

C₃H₃NO

Isoxazole

¹A^'

C_s

1519

C₃H₃NO

Oxazole

¹A^'

C_s

1520

C₃H₃NS

Thiazole

1521

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1522

H₃PO₄

Phosphoric Acid

¹A

C₃

1523

C₄H₄O

Furan

¹A₁

C₂

1524

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1525

C₄H₄S

Thiophene

¹A₁

C_2v

1526

C₄H₄Se

selenophene

1527

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1528

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1529

C₃H₄O₂

propanedial

¹A

C₁

1530

C₃H₄O₂

propenalol

¹A^'

C_s

1531

HOCHCCHOH

allenediol

¹A

C₂

1532

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1533

C₂H₄O₃

trioxolane124

¹A

C₂

1534

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1535

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1536

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1537

H₂NCH₂COOH

Glycine

¹A^'

C_s

1538

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1539

C₄H₆O

cis-2-butenal

¹A

C_s

1540

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1541

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1542

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1543

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1544

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1545

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1546

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1547

CH₂CHSCHCH₂

Divinyl sulfide

1548

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1549

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1550

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1551

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1552

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1553

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1554

C₃H₇NO

dimethylformamide

¹A^'

C_s

1555

C₄H₈O

Cyclobutanol

¹A^'

C₁

1556

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1557

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1558

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1559

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1560

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1561

C₄H₁₀O

1-Butanol

¹A^'

C_s

1562

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1563

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1564

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1565

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1566

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1567

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1568

C₄H₉SH

1-Butanethiol

1569

ClONO₂

Chlorine nitrate

¹A^'

C_s

1570

BrONO₂

Bromine nitrate

¹A^'

C_s

1571

ClO₄^-

perchlorate anion

¹A₁

T_d

1572

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1573

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1574

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1575

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1576

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1577

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1578

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1579

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1580

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1581

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1582

CCl₄

Carbon tetrachloride

¹A₁

T_d

1583

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1584

CBrCl₂F

bromodichlorofluoromethane

1585

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1586

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1587

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1588

CBr₂ClF

dibromochlorofluoromethane

1589

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1590

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1591

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1592

CBr₄

Carbon tetrabromide

¹A₁

T_d

1593

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1594

GeBr₄

Germanium tetrabromide

1595

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1596

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1597

SeF₄

Selenium tetrafluoride

1598

SCl₄

Sulfur tetrachloride

1599

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1600

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1601

HClO₄

perchloric acid

¹A

C_s

1602

CF₃OH

trifluoromethanol

¹A^'

C_s

1603

CH₂ClCCCl

1,3-dichloropropyne

1604

CHCl₂CCH

3,3-dichloropropyne

1605

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1606

CHCl₂CHO

dichloroacetaldehyde

1607

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1608

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1609

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1610

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1611

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1612

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1613

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1614

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1615

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1616

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1617

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1618

CH₂FCH₂CH₂F

1,3-difluoropropane

1619

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1620

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1621

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1622

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1623

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1624

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1625

C₂H₂N₂O

Furazan

1626

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1627

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1628

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1629

C₆H₄

Benzyne

¹A₁

C_2v

1630

C₆H₅^-

phenyl anion

¹A₁

C_2v

1631

C₆H₆

Prismane

1632

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1633

C₆H₆

Benzene

¹A_1g

D_6h

1634

C₆H₆

Benzvalene

¹A₁

C_2v

1635

C₆H₆

Dewar Benzene

1636

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1637

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1638

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1639

C₆H₈

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

¹A^'

C_2h

1640

C₆H₈

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

¹A_g

D_2h

1641

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1642

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1643

C₆H₁₀

1-Hexyne

¹A^'

C_s

1644

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1645

C₆H₁₀

cyclohexene

¹A

C₂

1646

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1647

C₆H₁₂

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

¹A^'

C_s

1648

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1649

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1650

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1651

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1652

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1653

C₆H₁₂

Cyclohexane

¹A

twist boat

1654

C₆H₁₂

hex-1-ene

¹A^'

C_s

1655

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1656

N₃P₃

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

1657

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1658

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1659

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1660

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1661

C₅H₅N

Pyridine

¹A₁

C_2v

1662

B₃N₃H₆

borazine

¹A₁^'

D_3h

1663

C₆H₆

Fulvene

¹A₁

C_2v

1664

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1665

C₅H₉N

Pentanenitrile

¹A^'

C_s

1666

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1667

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1668

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1669

C₅H₁₁N

Piperidine

¹A^'

NH axial

1670

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1671

C₂O₄^--

oxalate anion

¹A₁

D_2d

1672

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1673

C₃H₂O₃

vinylene carbonate

1674

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1675

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1676

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1677

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1678

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1679

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1680

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1681

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1682

C₅H₆O

2H-Pyran

1683

C₅H₆O

2-methylfuran

¹A^'

C_s

1684

C₅H₆O

3-Methylfuran

¹A^'

C_s

1685

C₅H₆O

Pentadienal

1686

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1687

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1688

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1689

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1690

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1691

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1692

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1693

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1694

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1695

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1696

C₃H₇ONO

Propyl nitrite

¹A

C₁

1697

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1698

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1699

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1700

C₅H₈O

Cyclopentanone

¹A

C₂

1701

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1702

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1703

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1704

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1705

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1706

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1707

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1708

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1709

C₅H₁₂O

3-Pentanol

¹A

C₁

1710

C₄F₂

difluorobutadiyne

1711

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1712

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1713

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1714

C₂ClF₃

Ethene, chlorotrifluoro-

1715

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1716

CFClCClF

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

¹A_G

C_2h

1717

CFClCFCl

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

¹A₁

C_2v

1718

C₂Br₄

tetrabromoethene

1719

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1720

SiF₅^-

silicon pentafluoride anion

1721

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1722

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1723

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1724

SF₅

Sulfur pentafluoride

²A₁

C_4v

1725

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1726

BrF₅

bromine pentafluoride

¹A₁

C_4v

1727

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1728

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1729

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1730

CHFClCHClF

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

¹A_G

C_i

1731

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1732

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1733

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1734

CHFClCHFCl

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

¹A

C₂

1735

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1736

CHCl₂CHCl₂

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

1737

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1738

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1739

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1740

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1741

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1742

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1743

C₄H₈O₂

Butanoic acid

¹A

C₁

1744

C₆H₅CH₂

benzyl radical

²B₁

C_s

1745

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1746

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1747

C₆H₅CH₃

toluene

¹A^'

C_s

1748

C₇H₈

Norbornadiene

¹A₁

C_2v

1749

C₇H₁₂

Norbornane

¹A₁

C_2v

1750

C₇H₁₄

cycloheptane

¹A

C₂

1751

C₇H₁₆

heptane

¹A₁

C_2v

1752

CH(CN)₃

tricyanomethane

1753

HN=C=C(CN)₂

Dicyanoketenimine

1754

C₆H₅NH₂

aniline

¹A^'

C_s

1755

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1756

C₆H₁₃N

cyclohexanamine

¹A

C₁

1757

C₆H₁₅N

triethylamine

¹A

C₃

1758

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1759

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1760

C₅H₄O₂

furfural

¹A^'

OCCO cis

1761

C₅H₄O₂

furfural

¹A^'

OCCO trans

1762

C₆H₅OH

phenol

¹A^'

C_s

1763

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1764

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1765

C₅H₈O₂

Acetylacetone

¹A

C₂

1766

C₇H₁₀

Norbornene

1767

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1768

C₆H₁₂O

Oxepane

1769

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1770

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1771

F₂CCCF₂

tetrafluoroallene

1772

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1773

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1774

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1775

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1776

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1777

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1778

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1779

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1780

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1781

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1782

C₆H₅Br

bromobenzene

¹A₁

C_2v

1783

C₈H₆

Calicene

¹A₁

C_2v

1784

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1785

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1786

C₈H₆

Pentalene

¹A_g

C_2h

1787

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1788

C₈H₈

cubane

¹A_1G

O_h

1789

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1790

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1791

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1792

C₈H₁₆

cyclooctane

¹A₁

D_4d

1793

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1794

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1795

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1796

S₄N₄

Tetrasulfur tetranitride

1797

S₈

Octasulfur

¹A₁

D_4d

1798

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1799

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1800

C₆H₅OCH₃

Anisole

¹A^'

C_s

1801

C₅H₉NO₂

Proline

¹A

C₁

1802

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1803

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1804

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1805

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1806

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1807

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1808

CF₂ClCF₂Cl

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

¹A_g

C_2h

1809

CF₂ClCFCl₂

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

¹A

C₁

1810

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1811

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1812

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1813

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1814

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1815

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1816

C₆H₄Cl₂

1,4-dichlorobenzene

1817

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1818

C₉H₈

Indene

¹A^'

C_s

1819

C₉H₈

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

¹A₁

D_2d

1820

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1821

C₉H₂₀

Nonane

¹A₁

C_2v

1822

C(CN)₄

tetracyanomethane

¹A₁

T_d

1823

C₅H₄N₄

purine

¹A

C_s

1824

C₈H₇N

Indole

¹A^'

C_s

1825

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1826

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1827

C₆H₅COOH

benzoic acid

¹A^'

C_s

1828

CH₃COC₆H₅

acetophenone

¹A^'

C_s

1829

C₃Cl₃N₃

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

¹A₁^'

D_3h

1830

C₃F₆

hexafluoropropene

1831

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1832

C₈H₁₈O

1-Octanol

1833

C₁₀H₈

Azulene

¹A₁

C_2v

1834

C₁₀H₈

naphthalene

¹A_g

D_2h

1835

C₁₀H₁₀

bullvalene

1836

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1837

C₁₀H₂₂

Decane

¹A_G

C_2h

1838

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1839

C₄F₆

perfluorobutadiene

¹A

C₂

1840

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1841

C₃F₈

perfluoropropane

¹A₁

C_2v

1842

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1843

C₁₂H₈

biphenylene

¹A_g

D_2h

1844

C₁₂H₁₀

biphenyl

¹A

D₂

1845

C₁₂H₁₀

Heptalene

¹A

C₂

1846

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1847

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1848

S₂F₁₀

disulphur decafluoride

1849

C₁₃H₁₀

Fluorene

1850

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1851

C₁₄H₁₄

Bibenzyl

¹A

C₂

1852

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1853

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1854

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1855

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	HeH	Helium hydride	heh
7	K	Potassium atom	k
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	Cu	Copper atom	cu
11	Cu^-	Copper atom anion	cu-
12	Cu⁺	Copper atom cation	cu+
13	KH	Potassium hydride	kh
14	KH⁺	Potassium hydrogen cation	kh+
15	CuH	Copper monohydride	cuh
16	Ca^-	Calcium atom anion	ca-
17	Ca⁺	Calcium atom cation	ca+
18	Zn	Zinc atom	zn
19	Zn^-	Zinc atom anion	zn-
20	Zn⁺	Zinc atom cation	zn+
21	ZnH	Zinc monohydride	znh
22	CaH₂	Calcium Hydride	cah2
23	ZnH₂	Zinc hydride	znh2
24	AlH	aluminum monohydride	alh
25	BH₂	boron dihydride	bh2
26	AlH₂	aluminum dihydride	alh2
27	Ti	Titanium atom	ti
28	Ti^-	Titanium atom anion	ti-
29	Ti⁺	Titanium atom cation	ti+
30	Sn	Tin atom	sn
31	Sn⁺	Tin cation	sn+
32	SnH₄	Stannane	snh4
33	Sb	Antimony atom	sb
34	SbH	Antimony monohydride	sbh
35	ND₂	Amidogen-d2	nd2
36	PH₂	Phosphino radical	ph2
37	ND₃	Ammonia-d3	nd3
38	SbH₃	Stibine	sbh3
39	Cr	Chromium atom	cr
40	Te	Tellurium atom	te
41	Te⁺	Tellurium atom cation	te+
42	DO	Hydroxyl-d	od
43	TeH	Telluryl radical	teh
44	D₂S	Hydrogen sulfide-d2	d2s
45	H₂Te	Hydrogen Telluride	h2te
46	Mn	Manganese atom	mn
47	I	Iodine atom	iodine
48	I^-	Iodine atom anion	iodine-
49	I⁺	Iodine atom cation	iodine+
50	DCl	Hydrochloric acid-d	dcl
51	HI	Hydrogen iodide	hi
52	HI⁺	Hydrogen iodide cation	hi+
53	H₂I⁺	Iodonium	h2i+
54	Fe	Iron atom	fe
55	Xe	Xenon atom	xe
56	XeH⁺	Xenon, protonated	xeh+
57	Co	Cobalt atom	cobalt
58	Ni	Nickel atom	ni
59	LiK	Lithium Potassium	lik
60	NaK	Sodium Potassium	nak
61	NaK⁺	Sodium Potassium diatomic cation	nak+
62	K₂	Potassium diatomic	k2
63	Cu₂	Copper diatomic	cu2
64	ZnCH₂	Zinc methylene	znch2
65	CuCH₃	monomethyl copper	cuch3
66	ZnCH₃	Zinc monomethyl	znch3
67	CP	Carbon monophosphide	cp
68	SiN	Silicon nitride	sin
69	TiN	Titanium mononitride	tin
70	SbN	Antimony nitride	sbn
71	HPO	Hydrogen phosphorus oxide	hpo
72	P₂H₄	Diphosphine	p2h4
73	KO	Potassium monoxide	ko
74	KO⁺	Potassium monoxide cation	ko+
75	BeS	beryllium sulfide	bes
76	MgS	magnesium sulfide	mgs
77	AlO	Aluminum monoxide	alo
78	BS	boron sulfide	bs
79	AlS	Aluminum sulfide	als
80	CSe^-	Carbon monoselenide anion	cse-
81	CSe⁺	Carbon monoselenide cation	cse+
82	TeO	Tellurium monoxide	teo
83	Se₂^-	selenium diatomic anion	se2-
84	Se₂⁺	selenium diatomic cation	se2+
85	Te₂	Tellurium diatomic	te2
86	NaOH	sodium hydroxide	naoh
87	KOH	Potassium hydroxide	koh
88	MgOH	magnesium hydroxide	mgoh
89	CaOH	Calcium monohydroxide	caoh
90	CH₃O	Methoxy radical	ch3o
91	CH₃S	thiomethoxy	ch3s
92	H₂ONH₃	Water Ammonia Dimer	h2onh3
93	KF	Potassium Fluoride	kf
94	KCl	Potassium Chloride	kcl
95	CuCl	Copper monochloride	cucl
96	NaBr^-	sodium bromide anion	nabr-
97	NaBr⁺	sodium bromide cation	nabr+
98	KBr	Potassium Bromide	kbr
99	LiI	Lithium Iodide	lii
100	NaI	Sodium Iodide	nai
101	KI	Potassium Iodide	ki
102	BeF	Beryllium monofluoride	bef
103	BeCl	beryllium monochloride	becl
104	MgF	Magnesium monofluoride	mgf
105	CaF	Calcium monofluoride	caf
106	MgCl	magnesium monochloride	mgcl
107	ZnF^-	Zinc monofluoride anion	znf-
108	ZnF⁺	Zinc monofluoride cation	znf+
109	ZnCl	Zinc monochloride	zncl
110	BCl	boron monochloride	bcl
111	AlI	Aluminum monoiodide	ali
112	CCl	carbon monochloride	ccl
113	NF	nitrogen fluoride	nf
114	PF	phosphorus monofluoride	pf
115	PCl	phosphorus chloride	pcl
116	SbF	Antimony monofluoride	sbf
117	SbCl	Antimony monochloride	sbcl
118	IO	Iodine monoxide	io
119	ClF^-	clorine monofluoride anion	clf-
120	BrF⁺	bromine fluoride cation	brf+
121	IF	Iodine monofluoride	if
122	ICl	Iodine monochloride	icl
123	IBr	Iodine monobromide	ibr
124	I₂	Iodine diatomic	i2
125	I₂⁺	Iodine diatomic cation	i2+
126	DOCl	Hypochlorous acid-d	docl
127	HOI	Hypoiodous acid	hoi
128	FHF	Hydrogen difluoride	fhf
129	H₂F₂	Hydrogen fluoride dimer	h2f2
130	CH₃I	methyl iodide	ch3i
131	SiH₃I	Silyl Iodide	sih3i
132	C₃H₃	Propargyl radical	propargyl
133	Zn(CH₃)₂	dimethyl zinc	dmz
134	KCN	Potassium cyanide	kcn
135	CuCN	Copper cyanide	cucn
136	HCNN	diazomethyl radical	hcnn
137	C₂H₅N	Aziridine	c2h5n
138	NH₂BHNH₂	diaminoborane	nh2bhnh2
139	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
140	BO₂	Boron dioxide	bo2
141	SiO₂	silicon dioxide	sio2
142	SCTe	Carbon sulfide Telluride	scte
143	TeO₂	Tellurium Dioxide	teo2
144	CS₂H⁺	Carbon disulfide, protonated	cs2h+
145	HNNO	nitrosoazane	hnno
146	HNO₂	Nitrous acid	hno2
147	CH₃CO^-	Acetyl anion	ch3co-
148	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
149	H₂OH₂CO	water formaldehyde dimer	h2oh2co
150	CH₃OHH₂O	methanol water dimer	ch3ohh2o
151	H₂OCH₃OH	water methanol dimer	h2och3oh
152	ZnF₂	Zinc difluoride	znf2
153	ICN	Cyanogen iodide	icn
154	MgCl₂	Magnesium dichloride	mgcl2
155	ZnCl₂	Zinc dichloride	zncl2
156	CaF₂	Calcium difluoride	caf2
157	INO	Nitrosyl iodide	ino
158	SiCl₂	Dichlorosilylene	sicl2
159	FOO	Dioxygen monofluoride radical	foo
160	ClOO	chloroperoxy radical	cloo
161	ClS₂	Sulfur chloride	cls2
162	NF₂	Difluoroamino radical	nf2
163	Cl₂O	Dichlorine monoxide	cl2o
164	BrOBr	Bromine oxide	brobr
165	I₃^-	triiodide	i3-
166	BHF₂	Difluoroborane	bhf2
167	BHCl₂	Borane, dichloro-	bhcl2
168	CH₂FI	fluoroiodomethane	ch2fi
169	CH₂ClI	chloroiodomethane	ch2cli
170	CH₂BrI	bromoiodomethane	ch2bri
171	CH₂I₂	Diiodomethane	ch2i2
172	CH₂CHF⁺	fluoroethene cation	ch2chf+
173	C₂H₃I	Vinyl iodide	c2h3i
174	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
175	C₂H₅I	Ethyl iodide	c2h5i
176	XeF₂	Xenon difluoride	xef2
177	CH₃CCCH₃	2-Butyne	c503173
178	B(CH₃)₃	trimethylborane	bme3
179	Al(CH₃)₃	trimethyl aluminum	tma
180	C(CH₃)₃	Tert-butyl radical	tbutyl
181	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
182	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
183	SiH(CH₃)₃	trimethylsilane	trimsi
184	C₂N₂⁺	Cyanogen cation	c2n2+
185	C₃H₇N	Azetidine	azet
186	Li₂O₂	dilithium dioxide	li2o2
187	K₂O₂	dipotassium dioxide	k2o2
188	B₂O₂	Diboron dioxide	b2o2
189	TeO₃	Tellurium trioxide	teo3
190	C₂H₂CO	cyclopropenone	c2h2co
191	HCCCHO	2-propynal	hcccho
192	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
193	H₂CS₃	thiocarbonic acid	h2cs3
194	C₂H₃NO	Nitrosoethylene	c2h3no
195	NH₂CONH₂⁺	Urea cation	urea+
196	NH₂CSNH₂	Thiourea	thiourea
197	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
198	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
199	HCOOHH₂O	Formic acid water dimer	hcoohh2o
200	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
201	C₂H₆O₂	1,2-Ethanediol	ethdiol
202	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
203	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
204	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
205	C₃H₇SH	1-Propanethiol	prsh
206	CH₃CHSHCH₃	2-Propanethiol	isoprsh
207	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
208	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
209	Na₂F₂	Sodium Fluoride Dimer	na2f2
210	Na₂Cl₂	Disodium dichloride	na2cl2
211	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
212	AlF₂Cl	Aluminum chloride difluoride	alclf2
213	AlFCl₂	Aluminum dichloride fluoride	alcl2f
214	AlCl₃	Aluminum trichloride	alcl3
215	AlBr₃	Aluminum Bromide	albr3
216	ClO₃	Chlorine trioxide	clo3
217	BrO₃^-	Bromate anion	bro3-
218	CF₃	Trifluoromethyl radical	cf3
219	CCl₃^-	Trichloromethyl anion	ccl3-
220	SbF₃	Antimony Trifluoride	sbf3
221	SbCl₃	Antimony Trichloride	sbcl3
222	AsBr₃	Arsenic tribromide	asbr3
223	NI₃	Nitrogen triiodide	ni3
224	PI₃	Phosphorus triiodide	pi3
225	IF₃	iodone trifluoride	if3
226	CHF₂I	difluoroiodomethane	chf2i
227	CHFClI	fluorochloroiodomethane	chfcli
228	CHCl₂I	dichloroiodomethane	chcl2i
229	CHI₃	Iodoform	chi3
230	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
231	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
232	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
233	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
234	CH₂CFCH₃	2-fluoropropene	2fpro
235	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
236	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
237	C₅H₇	1,3-pentadienyl radical	pdyl
238	C₅H₈	1,2-Pentadiene	c591957
239	C₅H₈	2,3-Pentadiene	c591968
240	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
241	C₅H₁₀	1-Butene, 2-methyl-	c563462
242	C₅H₁₀	2-Butene, 2-methyl-	c513359
243	C₅H₁₀	2-Pentene, (E)-	c646048
244	C₅H₁₀	Cyclopentane	c287923
245	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
246	C₅H₁₂	Pentane	pentane
247	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
248	C₂H₃N₃	1H-1,2,4-Triazole	c288880
249	C₃H₄N₂	1H-Pyrazole	1hpyraz
250	C₄H₅N	2H-pyrrole	pyrrole2
251	C₄H₅N	3H-pyrrole	pyrrole3
252	C₄H₅N	Cyclopropanecarbonitrile	c5500210
253	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
254	C₃H₆N₂	3-Aminopropionitrile	c151188
255	C₅H₈	Spiropentane	c157404
256	C₄H₉N	Cyclobutylamine	cbam
257	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
258	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
259	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
260	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
261	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
262	CaCO₃	Calcium Carbonate	caco3
263	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
264	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
265	C₄H₄O⁺	Furan cation	furan+
266	C₃H₄O₂	2-Propenoic acid	propenoic2
267	CH₂CHCONH₂	Acrylamide	c79061
268	CH₅N₃S	Hydrazinecarbothioamide	c79196
269	C₄H₆O	Furan, 2,3-dihydro-	furan23h
270	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
271	C₂H₆N₂O	Urea, methyl-	c598505
272	C₃H₇NO	Propanamide	propanam
273	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
274	C₄H₈O	Furan, tetrahydro-	thf
275	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
276	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
277	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
278	C₃H₈O₂	Methane, dimethoxy-	c109875
279	C₃H₈O₂	Propylene glycol	c57556
280	C₃H₈S₂	1,3-Propanedithiol	c109808
281	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
282	C₄H₁₀O	Propane, 2-methoxy-	c598538
283	C₄H₁₀O⁺	1-Butanol cation	butanol1+
284	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
285	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
286	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
287	FNO₃	Fluorine nitrate	fno3
288	TiCl₄	Titanium tetrachloride	ticl4
289	SO₂Cl₂	Sulfuryl chloride	so2cl2
290	F₃NO	Nitrogen trifluoride oxide	f3no
291	Cl₃PO	Phosphoryl chloride	pcl3o
292	CF₄	Carbon tetrafluoride	cf4
293	SiF₄	Silicon tetrafluoride	sif4
294	CCl₄⁺	Carbon tetrachloride cation	ccl4+
295	SiCl₄	Silane, tetrachloro-	sicl4
296	CF₃I	trifluoroiodomethane	cf3i
297	CCl₃I	trichloroiodomethane	ccl3i
298	CFClBrI	fluorochlorobromoiodomethane	cfclbri
299	CF₂I₂	difluorodiiodomethane	cf2i2
300	CCl₂I₂	dichlorodiiodomethane	ccl2i2
301	CBr₃I	tribromoiododmethane	cbr3i
302	CI₄	tetraiodomethane	ci4
303	SiI₄	silicon tetraiodide	sii4
304	CHClCCl₂	Trichloroethylene	chclccl2
305	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
306	HSO₃F	Fluorosulfonic acid	hso3f
307	CHClCCHCl	1,3-dichloroallene	chclcchcl
308	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
309	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
310	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
311	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
312	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
313	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
314	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
315	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
316	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
317	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
318	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
319	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
320	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
321	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
322	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
323	C₄H₉F	1-fluorobutane	butaf1
324	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
325	XeF₄	Xenon tetrafluoride	xef4
326	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
327	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
328	C₆H₅	phenyl	phenyl
329	C₆H₆	2,4-Hexadiyne	hexadiyne
330	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
331	C₆H₆⁺	Benzene cation	c6h6+
332	C₆H₈	(E)-hexa-1,3,5-triene	c821078
333	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
334	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
335	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
336	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
337	C₆H₈	3-Methylenecyclopentene	c930267
338	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
339	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
340	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
341	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
342	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
343	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
344	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
345	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
346	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
347	C₆H₁₀	2-Hexyne	c764352
348	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
349	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
350	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
351	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
352	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
353	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
354	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
355	C₆H₁₂	3-methylenepentane	c760214
356	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
357	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
358	C₆H₁₂	Cyclopentane, methyl-	c96377
359	C₆H₁₂	Ethylcyclobutane	c4806615
360	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
361	C₆H₁₄	Hexane	hexane
362	C₆H₁₄	Pentane, 2-methyl-	penta2
363	C₆H₁₄	Pentane, 3-methyl-	penta3
364	C₄N₂	2-Butynedinitrile	c4n2
365	C₃H₃N₃	1,3,5-Triazine	triazine135
366	CH₃N₅	5-Aminotetrazole	c4418615
367	C₄H₄N₂	1,3-Diazine	diazine13
368	C₄H₄N₂	Pyridazine	pyridazine
369	C₄H₄N₂	Succinonitrile	c110612
370	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
371	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
372	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
373	C₅H₅N	E-2,4-pentadienenitrile	bdcn
374	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
375	C₅H₇N	(E)-2-Pentenenitrile	c26294984
376	C₅H₇N	(E)-3-Pentenenitrile	c16529661
377	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
378	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
379	C₅H₇N	Cyclobutanecarbonitrile	c4426113
380	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
381	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
382	C₅H₁₁N	Cyclopentanamine	cypentam
383	C₄H₁₂N₂	1,2-Butanediamine	c4426486
384	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
385	Li₂CO₃	Lithium Carbonate	li2co3
386	N₂O₄	Dinitrogen tetroxide	n2o4
387	C₄H₄O₂	2(5H)-Furanone	furanone
388	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
389	C₂H₄N₂O₂	Oxalamide	oxalamide
390	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
391	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
392	C₄H₅NO	3-Methylisoxazole	isox3m
393	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
394	C₄H₅NS	4-Methylthiazole	c693958
395	C₅H₆S	Thiophene, 2-methyl-	c554143
396	C₅H₆S	Thiophene, 3-methyl-	c616444
397	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
398	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
399	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
400	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
401	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
402	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
403	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
404	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
405	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
406	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
407	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
408	C₄H₇NO	Methacrylamide	c79390
409	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
410	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
411	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
412	NH₂COOC₂H₅	Urethane	urethane
413	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
414	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
415	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
416	NH₂CONHC₂H₅	Urea, ethyl-	c625525
417	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
418	C₄H₈O₂	1,4-Dioxane	dioxan14
419	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
420	C₄H₈OS	s-Ethyl thioacetate	c625605
421	C₃H₈O₃	1,2,3-Propanetriol	glycerin
422	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
423	C₄H₉NO	Butanamide	c541355
424	C₄H₉NO	Propanamide, 2-methyl-	c563837
425	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
426	C₅H₁₀O	2-Pentanone	mpk
427	C₅H₁₀O	Cyclopentanol	c96413
428	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
429	C₅H₁₀O	Pentanal	pal
430	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
431	C₅H₁₀S	Cyclopentanethiol	c1679078
432	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
433	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
434	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
435	C₄H₁₀O₂	1,3-Butanediol	budiol13
436	C₄H₁₀O₂	1,4-Butanediol	budiol14
437	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
438	C₄H₁₀OS	Diethyl sulfoxide	c70291
439	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
440	C₄H₁₁NO	Diethylhydroxylamine	c3710847
441	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
442	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
443	C₅H₁₂O	1-Pentanol	pentanol1
444	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
445	C₅H₁₂O	2-Pentanol	peol2
446	C₅H₁₂O	Butane, 1-methoxy-	meobu
447	C₅H₁₂O	Propane, 1-ethoxy-	proet
448	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
449	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
450	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
451	C₅H₁₂S	1-Pentanethiol	c110667
452	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
453	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
454	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
455	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
456	C₅H₁₂S	Ethyl propyl sulfide	c4110503
457	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
458	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
459	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
460	B₂F₄	Diboron tetrafluoride	b2f4
461	C₂F₄	Tetrafluoroethylene	c2f4
462	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
463	C₂FCl₃	fluorotrichloroethene	c2fcl3
464	C₂Cl₄	Tetrachloroethylene	c2cl4
465	PCl₅	Phosphorus pentachloride	pcl5
466	SbCl₅	Antimony pentachloride	sbcl5
467	IF₅	pentafluoroiodine	if5
468	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
469	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
470	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
471	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
472	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
473	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
474	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
475	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
476	C₇H₈	cycloheptatriene	cht
477	C₇H₈	Quadricyclane	qucy
478	C₇H₁₆	2-methylhexane	2mhex
479	C₇H₁₆	3-methylhexane	hex3m
480	C₆H₇N	2-Methylpyridine	mp
481	N₂O₅	Dinitrogen pentoxide	n2o5
482	C₅H₅NO	2(1H)-Pyridinone	c72762006
483	C₅H₅NO	2(3H)-Pyridinone	c9000048
484	C₅H₅NO	2(5H)-Pyridinone	c9000037
485	C₅H₅NO	2-Pyridinol	c109104
486	C₅H₅NO	3(2H)-Pyridinone	c9000004
487	C₅H₅NO	3(4H)-Pyridinone	c9000026
488	C₅H₅NO	3(6H)-Pyridinone	c9000015
489	C₅H₅NO	3-Pyridinol	c109002
490	C₅H₅NO	4(1H)-Pryidinone	c9000060
491	C₅H₅NO	4(3H)-Pryidinone	c9000059
492	C₅H₅NO	4-Pyridinol	c626642
493	C₆H₆O	2,4-Cyclohexadienone	c24599573
494	C₆H₅SH	Benzenethiol	phsh
495	C₄H₈O₂S	Sulfolane	sulfolane
496	CH(C₂H₃)₃	trivinyl methane	tvm
497	C₆H₁₂O	hexanal	c6h12o
498	CF₃COCl	trifluoroacetyl chloride	cf3cocl
499	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
500	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

AlH

aluminum monohydride

alh

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

TeH

Telluryl radical

teh

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

BeS

beryllium sulfide

bes

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

CSe^-

Carbon monoselenide anion

cse-

CSe⁺

Carbon monoselenide cation

cse+

TeO

Tellurium monoxide

teo

Se₂^-

selenium diatomic anion

se2-

Se₂⁺

selenium diatomic cation

se2+

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

KOH

Potassium hydroxide

koh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuCl

Copper monochloride

cucl

NaBr^-

sodium bromide anion

nabr-

NaBr⁺

sodium bromide cation

nabr+

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

100

NaI

Sodium Iodide

nai

101

Potassium Iodide

102

BeF

Beryllium monofluoride

bef

103

BeCl

beryllium monochloride

becl

104

MgF

Magnesium monofluoride

mgf

105

CaF

Calcium monofluoride

caf

106

MgCl

magnesium monochloride

mgcl

107

ZnF^-

Zinc monofluoride anion

znf-

108

ZnF⁺

Zinc monofluoride cation

znf+

109

ZnCl

Zinc monochloride

zncl

110

BCl

boron monochloride

bcl

111

AlI

Aluminum monoiodide

ali

112

CCl

carbon monochloride

ccl

113

nitrogen fluoride

114

phosphorus monofluoride

115

PCl

phosphorus chloride

pcl

116

SbF

Antimony monofluoride

sbf

117

SbCl

Antimony monochloride

sbcl

118

Iodine monoxide

119

ClF^-

clorine monofluoride anion

clf-

120

BrF⁺

bromine fluoride cation

brf+

121

Iodine monofluoride

122

ICl

Iodine monochloride

icl

123

IBr

Iodine monobromide

ibr

124

I₂

Iodine diatomic

125

I₂⁺

Iodine diatomic cation

i2+

126

DOCl

Hypochlorous acid-d

docl

127

HOI

Hypoiodous acid

hoi

128

FHF

Hydrogen difluoride

fhf

129

H₂F₂

Hydrogen fluoride dimer

h2f2

130

CH₃I

methyl iodide

ch3i

131

SiH₃I

Silyl Iodide

sih3i

132

C₃H₃

Propargyl radical

propargyl

133

Zn(CH₃)₂

dimethyl zinc

dmz

134

KCN

Potassium cyanide

kcn

135

CuCN

Copper cyanide

cucn

136

HCNN

diazomethyl radical

hcnn

137

C₂H₅N

Aziridine

c2h5n

138

NH₂BHNH₂

diaminoborane

nh2bhnh2

139

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

140

BO₂

Boron dioxide

bo2

141

SiO₂

silicon dioxide

sio2

142

SCTe

Carbon sulfide Telluride

scte

143

TeO₂

Tellurium Dioxide

teo2

144

CS₂H⁺

Carbon disulfide, protonated

cs2h+

145

HNNO

nitrosoazane

hnno

146

HNO₂

Nitrous acid

hno2

147

CH₃CO^-

Acetyl anion

ch3co-

148

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

149

H₂OH₂CO

water formaldehyde dimer

h2oh2co

150

CH₃OHH₂O

methanol water dimer

ch3ohh2o

151

H₂OCH₃OH

water methanol dimer

h2och3oh

152

ZnF₂

Zinc difluoride

znf2

153

ICN

Cyanogen iodide

icn

154

MgCl₂

Magnesium dichloride

mgcl2

155

ZnCl₂

Zinc dichloride

zncl2

156

CaF₂

Calcium difluoride

caf2

157

INO

Nitrosyl iodide

ino

158

SiCl₂

Dichlorosilylene

sicl2

159

FOO

Dioxygen monofluoride radical

foo

160

ClOO

chloroperoxy radical

cloo

161

ClS₂

Sulfur chloride

cls2

162

NF₂

Difluoroamino radical

nf2

163

Cl₂O

Dichlorine monoxide

cl2o

164

BrOBr

Bromine oxide

brobr

165

I₃^-

triiodide

i3-

166

BHF₂

Difluoroborane

bhf2

167

BHCl₂

Borane, dichloro-

bhcl2

168

CH₂FI

fluoroiodomethane

ch2fi

169

CH₂ClI

chloroiodomethane

ch2cli

170

CH₂BrI

bromoiodomethane

ch2bri

171

CH₂I₂

Diiodomethane

ch2i2

172

CH₂CHF⁺

fluoroethene cation

ch2chf+

173

C₂H₃I

Vinyl iodide

c2h3i

174

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

175

C₂H₅I

Ethyl iodide

c2h5i

176

XeF₂

Xenon difluoride

xef2

177

CH₃CCCH₃

2-Butyne

c503173

178

B(CH₃)₃

trimethylborane

bme3

179

Al(CH₃)₃

trimethyl aluminum

tma

180

C(CH₃)₃

Tert-butyl radical

tbutyl

181

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

182

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

183

SiH(CH₃)₃

trimethylsilane

trimsi

184

C₂N₂⁺

Cyanogen cation

c2n2+

185

C₃H₇N

Azetidine

azet

186

Li₂O₂

dilithium dioxide

li2o2

187

K₂O₂

dipotassium dioxide

k2o2

188

B₂O₂

Diboron dioxide

b2o2

189

TeO₃

Tellurium trioxide

teo3

190

C₂H₂CO

cyclopropenone

c2h2co

191

HCCCHO

2-propynal

hcccho

192

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

193

H₂CS₃

thiocarbonic acid

h2cs3

194

C₂H₃NO

Nitrosoethylene

c2h3no

195

NH₂CONH₂⁺

Urea cation

urea+

196

NH₂CSNH₂

Thiourea

thiourea

197

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

198

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

199

HCOOHH₂O

Formic acid water dimer

hcoohh2o

200

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

201

C₂H₆O₂

1,2-Ethanediol

ethdiol

202

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

203

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

204

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

205

C₃H₇SH

1-Propanethiol

prsh

206

CH₃CHSHCH₃

2-Propanethiol

isoprsh

207

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

208

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

209

Na₂F₂

Sodium Fluoride Dimer

na2f2

210

Na₂Cl₂

Disodium dichloride

na2cl2

211

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

212

AlF₂Cl

Aluminum chloride difluoride

alclf2

213

AlFCl₂

Aluminum dichloride fluoride

alcl2f

214

AlCl₃

Aluminum trichloride

alcl3

215

AlBr₃

Aluminum Bromide

albr3

216

ClO₃

Chlorine trioxide

clo3

217

BrO₃^-

Bromate anion

bro3-

218

CF₃

Trifluoromethyl radical

cf3

219

CCl₃^-

Trichloromethyl anion

ccl3-

220

SbF₃

Antimony Trifluoride

sbf3

221

SbCl₃

Antimony Trichloride

sbcl3

222

AsBr₃

Arsenic tribromide

asbr3

223

NI₃

Nitrogen triiodide

ni3

224

PI₃

Phosphorus triiodide

pi3

225

IF₃

iodone trifluoride

if3

226

CHF₂I

difluoroiodomethane

chf2i

227

CHFClI

fluorochloroiodomethane

chfcli

228

CHCl₂I

dichloroiodomethane

chcl2i

229

CHI₃

Iodoform

chi3

230

CHClCHCl

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

chclchcle

231

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

232

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

233

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

234

CH₂CFCH₃

2-fluoropropene

2fpro

235

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

236

C₅H₆

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

c1574409

237

C₅H₇

1,3-pentadienyl radical

pdyl

238

C₅H₈

1,2-Pentadiene

c591957

239

C₅H₈

2,3-Pentadiene

c591968

240

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

241

C₅H₁₀

1-Butene, 2-methyl-

c563462

242

C₅H₁₀

2-Butene, 2-methyl-

c513359

243

C₅H₁₀

2-Pentene, (E)-

c646048

244

C₅H₁₀

Cyclopentane

c287923

245

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

246

C₅H₁₂

Pentane

pentane

247

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

248

C₂H₃N₃

1H-1,2,4-Triazole

c288880

249

C₃H₄N₂

1H-Pyrazole

1hpyraz

250

C₄H₅N

2H-pyrrole

pyrrole2

251

C₄H₅N

3H-pyrrole

pyrrole3

252

C₄H₅N

Cyclopropanecarbonitrile

c5500210

253

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

254

C₃H₆N₂

3-Aminopropionitrile

c151188

255

C₅H₈

Spiropentane

c157404

256

C₄H₉N

Cyclobutylamine

cbam

257

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

258

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

259

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

260

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

261

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

262

CaCO₃

Calcium Carbonate

caco3

263

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

264

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

265

C₄H₄O⁺

Furan cation

furan+

266

C₃H₄O₂

2-Propenoic acid

propenoic2

267

CH₂CHCONH₂

Acrylamide

c79061

268

CH₅N₃S

Hydrazinecarbothioamide

c79196

269

C₄H₆O

Furan, 2,3-dihydro-

furan23h

270

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

271

C₂H₆N₂O

Urea, methyl-

c598505

272

C₃H₇NO

Propanamide

propanam

273

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

274

C₄H₈O

Furan, tetrahydro-

thf

275

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

276

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

277

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

278

C₃H₈O₂

Methane, dimethoxy-

c109875

279

C₃H₈O₂

Propylene glycol

c57556

280

C₃H₈S₂

1,3-Propanedithiol

c109808

281

C₄H₁₀O

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

butanol2

282

C₄H₁₀O

Propane, 2-methoxy-

c598538

283

C₄H₁₀O⁺

1-Butanol cation

butanol1+

284

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

285

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

286

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

287

FNO₃

Fluorine nitrate

fno3

288

TiCl₄

Titanium tetrachloride

ticl4

289

SO₂Cl₂

Sulfuryl chloride

so2cl2

290

F₃NO

Nitrogen trifluoride oxide

f3no

291

Cl₃PO

Phosphoryl chloride

pcl3o

292

CF₄

Carbon tetrafluoride

cf4

293

SiF₄

Silicon tetrafluoride

sif4

294

CCl₄⁺

Carbon tetrachloride cation

ccl4+

295

SiCl₄

Silane, tetrachloro-

sicl4

296

CF₃I

trifluoroiodomethane

cf3i

297

CCl₃I

trichloroiodomethane

ccl3i

298

CFClBrI

fluorochlorobromoiodomethane

cfclbri

299

CF₂I₂

difluorodiiodomethane

cf2i2

300

CCl₂I₂

dichlorodiiodomethane

ccl2i2

301

CBr₃I

tribromoiododmethane

cbr3i

302

CI₄

tetraiodomethane

ci4

303

SiI₄

silicon tetraiodide

sii4

304

CHClCCl₂

Trichloroethylene

chclccl2

305

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

306

HSO₃F

Fluorosulfonic acid

hso3f

307

CHClCCHCl

1,3-dichloroallene

chclcchcl

308

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

309

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

310

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

311

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

312

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

313

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

314

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

315

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

316

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

317

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

318

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

319

CH₃CClCHCH₃

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

bute2cl2e

320

CH₃CClCHCH₃

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

bute2cl2z

321

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

322

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

323

C₄H₉F

1-fluorobutane

butaf1

324

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

325

XeF₄

Xenon tetrafluoride

xef4

326

C₆H₄

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

c6h4e

327

C₆H₄

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

c6h4z

328

C₆H₅

phenyl

329

C₆H₆

2,4-Hexadiyne

hexadiyne

330

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

331

C₆H₆⁺

Benzene cation

c6h6+

332

C₆H₈

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

c821078

333

C₆H₈

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

hexatri135

334

C₆H₈

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

hetr234c

335

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

336

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

337

C₆H₈

3-Methylenecyclopentene

c930267

338

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

339

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

340

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

341

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

342

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

343

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

344

C₆H₁₀

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

hexdi24ee

345

C₆H₁₀

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

hexdi24ez

346

C₆H₁₀

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

hexdi24zz

347

C₆H₁₀

2-Hexyne

c764352

348

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

349

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

350

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

351

C₆H₁₂

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

dmcb12t

352

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

353

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

354

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

355

C₆H₁₂

3-methylenepentane

c760214

356

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

357

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

358

C₆H₁₂

Cyclopentane, methyl-

c96377

359

C₆H₁₂

Ethylcyclobutane

c4806615

360

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

361

C₆H₁₄

Hexane

hexane

362

C₆H₁₄

Pentane, 2-methyl-

penta2

363

C₆H₁₄

Pentane, 3-methyl-

penta3

364

C₄N₂

2-Butynedinitrile

c4n2

365

C₃H₃N₃

1,3,5-Triazine

triazine135

366

CH₃N₅

5-Aminotetrazole

c4418615

367

C₄H₄N₂

1,3-Diazine

diazine13

368

C₄H₄N₂

Pyridazine

pyridazine

369

C₄H₄N₂

Succinonitrile

c110612

370

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

371

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

372

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

373

C₅H₅N

E-2,4-pentadienenitrile

bdcn

374

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

375

C₅H₇N

(E)-2-Pentenenitrile

c26294984

376

C₅H₇N

(E)-3-Pentenenitrile

c16529661

377

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

378

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

379

C₅H₇N

Cyclobutanecarbonitrile

c4426113

380

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

381

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

382

C₅H₁₁N

Cyclopentanamine

cypentam

383

C₄H₁₂N₂

1,2-Butanediamine

c4426486

384

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

385

Li₂CO₃

Lithium Carbonate

li2co3

386

N₂O₄

Dinitrogen tetroxide

n2o4

387

C₄H₄O₂

2(5H)-Furanone

furanone

388

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

389

C₂H₄N₂O₂

Oxalamide

oxalamide

390

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

391

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

392

C₄H₅NO

3-Methylisoxazole

isox3m

393

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

394

C₄H₅NS

4-Methylthiazole

c693958

395

C₅H₆S

Thiophene, 2-methyl-

c554143

396

C₅H₆S

Thiophene, 3-methyl-

c616444

397

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

398

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

399

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

400

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

401

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

402

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

403

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

404

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

405

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

406

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

407

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

408

C₄H₇NO

Methacrylamide

c79390

409

C₄H₇NO

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

c1120645

410

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

411

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

412

NH₂COOC₂H₅

Urethane

urethane

413

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

414

C₅H₈O

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

c1487156

415

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

416

NH₂CONHC₂H₅

Urea, ethyl-

c625525

417

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

418

C₄H₈O₂

1,4-Dioxane

dioxan14

419

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

420

C₄H₈OS

s-Ethyl thioacetate

c625605

421

C₃H₈O₃

1,2,3-Propanetriol

glycerin

422

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

423

C₄H₉NO

Butanamide

c541355

424

C₄H₉NO

Propanamide, 2-methyl-

c563837

425

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

426

C₅H₁₀O

2-Pentanone

mpk

427

C₅H₁₀O

Cyclopentanol

c96413

428

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

429

C₅H₁₀O

Pentanal

pal

430

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

431

C₅H₁₀S

Cyclopentanethiol

c1679078

432

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

433

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

434

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

435

C₄H₁₀O₂

1,3-Butanediol

budiol13

436

C₄H₁₀O₂

1,4-Butanediol

budiol14

437

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

438

C₄H₁₀OS

Diethyl sulfoxide

c70291

439

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

440

C₄H₁₁NO

Diethylhydroxylamine

c3710847

441

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

442

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

443

C₅H₁₂O

1-Pentanol

pentanol1

444

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

445

C₅H₁₂O

2-Pentanol

peol2

446

C₅H₁₂O

Butane, 1-methoxy-

meobu

447

C₅H₁₂O

Propane, 1-ethoxy-

proet

448

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

449

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

450

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

451

C₅H₁₂S

1-Pentanethiol

c110667

452

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

453

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

454

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

455

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

456

C₅H₁₂S

Ethyl propyl sulfide

c4110503

457

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

458

C₅H₁₂S

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

c6163640

459

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

460

B₂F₄

Diboron tetrafluoride

b2f4

461

C₂F₄

Tetrafluoroethylene

c2f4

462

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

463

C₂FCl₃

fluorotrichloroethene

c2fcl3

464

C₂Cl₄

Tetrachloroethylene

c2cl4

465

PCl₅

Phosphorus pentachloride

pcl5

466

SbCl₅

Antimony pentachloride

sbcl5

467

IF₅

pentafluoroiodine

if5

468

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

469

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

470

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

471

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

472

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

473

C₄H₈Cl₂

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

c2211678

474

C₄H₈Cl₂

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

c4028562

475

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

476

C₇H₈

cycloheptatriene

cht

477

C₇H₈

Quadricyclane

qucy

478

C₇H₁₆

2-methylhexane

2mhex

479

C₇H₁₆

3-methylhexane

hex3m

480

C₆H₇N

2-Methylpyridine

481

N₂O₅

Dinitrogen pentoxide

n2o5

482

C₅H₅NO

2(1H)-Pyridinone

c72762006

483

C₅H₅NO

2(3H)-Pyridinone

c9000048

484

C₅H₅NO

2(5H)-Pyridinone

c9000037

485

C₅H₅NO

2-Pyridinol

c109104

486

C₅H₅NO

3(2H)-Pyridinone

c9000004

487

C₅H₅NO

3(4H)-Pyridinone

c9000026

488

C₅H₅NO

3(6H)-Pyridinone

c9000015

489

C₅H₅NO

3-Pyridinol

c109002

490

C₅H₅NO

4(1H)-Pryidinone

c9000060

491

C₅H₅NO

4(3H)-Pryidinone

c9000059

492

C₅H₅NO

4-Pyridinol

c626642

493

C₆H₆O

2,4-Cyclohexadienone

c24599573

494

C₆H₅SH

Benzenethiol

phsh

495

C₄H₈O₂S

Sulfolane

sulfolane

496

CH(C₂H₃)₃

trivinyl methane

tvm

497

C₆H₁₂O

hexanal

c6h12o

498

CF₃COCl

trifluoroacetyl chloride

cf3cocl

499

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

500

CF₃CHCl₂

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

cf3chcl2

501

CHCl₂CClF₂

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

chcl2cclf2

502

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

503

C₈H₈

cyclooctatetraene

cot

504

CH₃C₆H₄CH₃

meta-xylene

mxylene

505

CH₃C₆H₄CH₃

paraxylene

pxylene

506

C₈H₁₈

Octane

c8h18

507

C₆H₅CN

phenyl cyanide

phcn

508

C₄O₄^--

squarate dianion

c4o4--

509

C₄H₄N₂O₂

Uracil

uracil

510

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

511

CF₃CCl₃

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

cf3ccl3

512

IF₇

Iodine heptafluoride

if7

513

C₆H₄F₂

metadifluorobenzene

mdfb

514

C₁₀H₁₆

adamantane

515

Fe(CO)₅

Iron pentacarbonyl

ipc

516

Fe(C₅H₅)₂

ferrocene

fecp2

517

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

518

C₁₂H₈

Acenaphthylene

acenaph

519

C₁₄H₁₀

Phenanthrene

phenanthrene

520

C₁₈H₁₂

Tetracene

tetracene

521

C₂₄H₁₂

Coronene

coronene

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