CCCBDB List of Species with completed calculations

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List of which calculations are completed at QCISD /6-31G(2df,p)

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He^-	Helium atom anion	²S	K_h
10	He⁺	Helium atom cation	²S	K_h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
13	Li	Lithium atom	²S	K_h
14	Li^-	Lithium atom anion	¹S	K_h
15	Li⁺	Lithium atom cation	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	Na^-	Sodium atom anion	¹S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	K^-	Potassium atom anion	¹S	K_h
21	K⁺	Potassium atom cation	¹S	K_h
22	Cu^-	Copper atom anion	¹S	K_h
23	Cu⁺	Copper atom cation	¹S	K_h
24	LiH	Lithium Hydride	¹Σ	C_∞v
25	LiH^-	lithium hydride anion	²Σ	C_∞v
26	LiH⁺	lithium hydride cation	²Σ	C_∞v
27	NaH	sodium hydride	¹Σ	C_∞v
28	NaH^-	sodium hydride anion	²Σ	C_∞v
29	NaH⁺	sodium hydride cation	²Σ	C_∞v
30	KH	Potassium hydride	¹Σ	C_∞v
31	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
32	CuH	Copper monohydride	¹Σ	C_∞v
33	Be	Beryllium atom	¹S	K_h
34	Be^-	Beryllium atom anion	²P	K_h
35	Be⁺	Beryllium atom cation	²S	K_h
36	Mg	Magnesium atom	¹S	K_h
37	Mg^-	Magnesium atom anion	²P	K_h
38	Mg⁺	Magnesium atom cation	²S	K_h
39	Ca	Calcium atom	¹S	K_h
40	Ca^-	Calcium atom anion	²D	K_h
41	Ca⁺	Calcium atom cation	²S	K_h
42	Zn	Zinc atom	¹S	K_h
43	BeH	beryllium monohydride	²Σ	C_∞v
44	BeH^-	berylium monohydride anion	¹Σ	C_∞v
45	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
46	MgH	magnesium monohydride	²Σ	C_∞v
47	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
48	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al⁺	Aluminum atom cation	¹S	K_h
68	Sc	Scandium atom	²D	K_h
69	Sc⁺	Scandium cation	³D	K_h
70	Ga	Gallium atom	²P
71	Ga^-	Gallium atom anion	³P	O_h
72	Ga⁺	Gallium atom cation	¹S
73	BH	Boron monohydride	¹Σ	C_∞v
74	BH	Boron monohydride	³Π	C_∞v
75	BH^-	boron monohydride anion	²Π	C_∞v
76	BH^-	boron monohydride anion	⁴Σ	C_∞v
77	BH⁺	boron monohydride cation	²Σ	C_∞v
78	AlH^-	aluminum monohydride anion	²Π	C_∞v
79	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
80	ScH	Scandium monohydride	¹Σ	C_∞v
81	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
82	GaH	Gallium monohydride	¹Σ	C_∞v
83	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
84	BH₂^-	boron dihydride anion	³B₁	C_2v
85	BH₂^-	boron dihydride anion	¹A₁	C_2v
86	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
87	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
88	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
89	BH₃	boron trihydride	¹A₁^'	D_3h
90	BH₃^-	boron trihydride anion	²A₂^"	D_3h
91	BH₃⁺	boron trihydride cation	²E^'	D_3h
92	BH₃⁺	boron trihydride cation	²B₂	C_2v
93	BH₃⁺	boron trihydride cation		C_2v
94	AlH₃	aluminum trihydride	¹A₁^'	D_3h
95	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
96	AlH₃^-	aluminum trihydride anion		C_3v
97	AlH₃⁺	aluminum trihydride cation	²E	D_3h
98	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
99	ScH₃	Scandium trihydride	¹A₁^'	D_3h
100	ScH₃	Scandium trihydride	¹A₁	C_3v
101	GaH₃	Gallium trihydride	¹A₁^'	D_3h
102	BH₄	borohydride	²B₂	C_2v
103	BH₄^-	borohydride anion	¹A₁	T_d
104	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
105	C	Carbon atom	³P₀	K_h
106	C	Carbon atom	³P₁	K_h
107	C^-	Carbon atom anion	⁴S	K_h
108	C^-	Carbon atom anion	²D	K_h
109	C⁺	Carbon atom cation	²P	K_h
110	Si	Silicon atom	³P	K_h
111	Si	Silicon atom	¹S	K_h
112	Si^-	Silicon atom anion	⁴S	K_h
113	Si⁺	Silicon atom cation	²P	K_h
114	Ti	Titanium atom	³F	K_h
115	Ge	Germanium atom	³P	K_h
116	Ge^-	Germanium anion	⁴S	K_h
117	Ge⁺	Germanium cation	²P	K_h
118	CH	Methylidyne	²Π_1/2	C_∞v
119	CH	Methylidyne	⁴Σ^-	C_∞v
120	CH^-	methylidyne anion	³Σ	C_∞v
121	CH⁺	Methylidyne cation	¹Σ	C_∞v
122	SiH	Silylidyne	²Π	C_∞v
123	SiH^-	silicon monohydride anion	³Σ	C_∞v
124	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
125	GeH	germylidene	²Π	C_∞v
126	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
127	CH₂	Methylene	³B₁	C_2v
128	CH₂	Methylene	³Σ_G	D_∞h
129	CH₂	Methylene	¹A₁	C_2v
130	CH₂^-	methylene anion	²B₁	C_2v
131	CH₂⁺	methylene cation	²A₁	C_2v
132	CH₂⁺	methylene cation	²Π	D_∞h
133	SiH₂	silicon dihydride	³B₁	C_2v
134	SiH₂^-	silicon dihydride anion	²B₁	C_2v
135	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
136	GeH₂	germylene	¹A₁	C_2v
137	GeH₂^-	germylene anion	²B₁	C_2v
138	CH₃	Methyl radical	²A₁	D_3h
139	CH₃^-	methyl anion	¹A₁	C_3v
140	CH₃⁺	methyl cation	¹A₁^'	D_3h
141	SiH₃	Silyl radical	²A₁	C_3v
142	SiH₃^-	Silyl anion	¹A₁	C_3v
143	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
144	GeH₃	Germyl radical	²A₁	C_3v
145	GeH₃⁺	germyl cation	¹A₁^'	D_3h
146	CD₄	methane-d4	¹A₁	T_d
147	CH₂D₂	methane-d2	¹A₁	C_2v
148	CH₃D	methane-d	¹A₁	C_3v
149	CH₄	Methane	¹A₁	T_d
150	CH₄^-	Methane anion	²A₁	T_d
151	CH₄^-	Methane anion	²A₁	C_3v
152	CH₄⁺	Methane cation	²B₁	C_2v
153	CH₄⁺	Methane cation	²T₂	T_d
154	CH₄⁺	Methane cation	²B₂	D_2d
155	CHD₃	methane-d3	¹A₁	C_3v
156	SiH₂D₂	silane-d2
157	SiH₄	Silane	¹A₁	T_d
158	GeH₄	Germane	¹A₁	T_d
159	SiH₅⁺	Silane, protonated
160	N	Nitrogen atom	⁴S	K_h
161	N	Nitrogen atom	²D	K_h
162	N^-	Nitrogen atom anion	³S	K_h
163	N⁺	Nitrogen atom cation	³P	K_h
164	P	Phosphorus atom	⁴S	K_h
165	P^-	Phosphorus atom anion	³P	K_h
166	P⁺	Phosphorus atom cation	³P	K_h
167	V	Vanadium atom	⁴F	K_h
168	V⁺	Vanadium atom cation	⁵D	K_h
169	As	Arsenic atomic	⁴S	K_h
170	As^-	Arsenic anion	³P	K_h
171	As⁺	Arsenic cation	³P	K_h
172	NH	Imidogen	¹Σ⁺	C_∞v
173	NH^-	Imidogen anion	²Π	C_∞v
174	NH⁺	imidogen cation	²Π	C_∞v
175	PH	phosphorus monohydride	³Σ^-	C_∞v
176	PH	phosphorus monohydride	¹Δ	C_∞v
177	PH^-	phosphorus monohydride anion	²Π	C_∞v
178	PH⁺	phosphorus monohydride cation	²Π	C_∞v
179	AsH	Arsenic monohydride	³Σ	C_∞v
180	AsH	Arsenic monohydride	¹Σ	C_∞v
181	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
182	NH₂	Amino radical	²B₁	C_2v
183	NH₂^-	amino anion	¹A₁	C_2v
184	NH₂⁺	Amino cation	³B₁	C_2v
185	NH₂⁺	Amino cation	¹A₁	C_2v
186	PH₂^-	Phosphino anion	¹A₁	C_2v
187	PH₂⁺	Phosphino cation	¹A₁	C_2v
188	AsH₂	Arsenic dihydride	²A₁	C_2v
189	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
190	NH₃	Ammonia	¹A₁	C_3v
191	NH₃^-	Ammonia anion	²A₁	C_3v
192	NH₃⁺	ammonia cation	²A₂^"	D_3h
193	PH₃	Phosphine	¹A₁	C_3v
194	PH₃⁺	Phosphine cation	²A₁	C_3v
195	AsH₃	Arsine	¹A₁	C_3v
196	AsH₃⁺	Arsine cation	²A₁	C_3v
197	AsH₄⁺	Arsonium
198	NH₄	Ammonium radical
199	NH₄⁺	ammonium cation	¹A₁	T_d
200	PH₄	Phosphoranyl radical
201	PH₄⁺	phosphonium cation
202	O	Oxygen atom	³S	K_h
203	O^-	Oxygen atom anion	²P	K_h
204	O⁺	Oxygen atom cation	⁴S	K_h
205	S	Sulfur atom	³P	K_h
206	S	Sulfur atom
207	S^-	Sulfur atom anion	²P	K_h
208	S⁺	Sulfur atom cation	⁴S	K_h
209	Se	Selenium atom	³P	K_h
210	Se^-	Selenium atom anion	²P	K_h
211	Se⁺	Selenium atom cation	⁴S	K_h
212	OH	Hydroxyl radical	²Π	C_∞v
213	OH^-	hydroxide anion	¹Σ	C_∞v
214	OH⁺	hydoxyl cation	³Σ	C_∞v
215	OH⁺	hydoxyl cation	¹Σ	C_∞v
216	DS	Mercapto-d	²Π	C_∞v
217	HS	Mercapto radical	²Π	C_∞v
218	HS^-	mercapto anion	¹Σ	C_∞v
219	HS⁺	sulfur monohydride cation	³Σ	C_∞v
220	CrH	Chromium hydride	⁶Σ	C_∞v
221	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
222	HSe	Selenium monohydride	²Π	C_∞v
223	HSe^-	selenium monohydride anion	¹Σ	C_∞v
224	HSe⁺	selenium monohydride cation	³Σ	C_∞v
225	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
226	D₂O	Deuterium oxide	¹A₁	C_2v
227	H₂O	Water	¹A₁	C_2v
228	H₂O^-	water anion	²A₁	C_2v
229	H₂O^-	water anion	²A^'	C_s
230	H₂O⁺	water cation	²B₁	C_2v
231	HDO	Water-d1	¹A₁	C_2v
232	H₂S	Hydrogen sulfide	¹A₁	C_2v
233	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
234	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
235	H₂Se	Hydrogen selenide	¹A₁	C_2v
236	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
237	H₃O⁺	hydronium cation	¹A₁	C_3v
238	H₃S⁺	Sulfonium cation	¹A₁	C_3v
239	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
240	F	Fluorine atom	²P	K_h
241	F^-	Fluorine atom anion	¹S	K_h
242	F⁺	Fluorine atom cation	³S	K_h
243	F⁺	Fluorine atom cation	¹D	K_h
244	Cl	Chlorine atom	²P	K_h
245	Cl^-	Chlorine atom anion	¹S	K_h
246	Cl⁺	Chlorine atom cation	³P	K_h
247	Cl⁺	Chlorine atom cation	¹D	K_h
248	Br	Bromine atom	²P	K_h
249	Br^-	Bromine atom anion	¹S	K_h
250	Br⁺	Bromine atom cation	³P	K_h
251	DF	Hydrofluoric acid-d	¹Σ	C_∞v
252	HF	Hydrogen fluoride	¹Σ	C_∞v
253	HF^-	hydrogen fluoride anion	²Σ	C_∞v
254	HF⁺	hydrogen fluoride cation	²Π	C_∞v
255	HCl	Hydrogen chloride	¹Σ	C_∞v
256	HCl^-	hydrogen chloride anion	²Σ	C_∞v
257	HCl⁺	hydrogen chloride cation	²Π	C_∞v
258	HBr	hydrogen bromide	¹Σ	C_∞v
259	HBr^-	hydrogen bromide anion	²Σ	C_∞v
260	HBr⁺	hydrogen bromide cation	²Π	C_∞v
261	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
262	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
263	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
264	Ne	Neon atom	¹S	K_h
265	Ne	Neon atom
266	Ne^-	Neon atom anion	²S	K_h
267	Ne⁺	Neon atom cation	²P	K_h
268	Ar	Argon atom	¹S	K_h
269	Ar^-	Argon atom anion	²S	K_h
270	Ar⁺	Argon atom cation	²P	K_h
271	Kr	Krypton atom	¹S	K_h
272	Kr⁺	Krypton cation	²P	K_h
273	HeLi⁺	Helium Lithium cation
274	NeH	neon hydrogen	²Σ	C_∞v
275	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
276	ArH⁺	Argon hydride cation	¹Σ	C_∞v
277	KrH⁺	Protonated Krypton	¹Σ	C_∞v
278	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
279	Li₂	Lithium diatomic	¹Σ_g	D_∞v
280	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
281	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
282	NaLi	lithium sodium	¹Σ	C_∞v
283	NaLi^-	lithium sodium anion	²Σ	C_∞v
284	NaLi⁺	lithium sodium cation	²Σ	C_∞v
285	LiK	Lithium Potassium	¹Σ	C_∞v
286	Na₂	Sodium diatomic	¹Σ_g	D_∞h
287	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
288	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
289	NaK	Sodium Potassium	¹Σ	C_∞v
290	NaK⁺	Sodium Potassium diatomic cation		1
291	K₂	Potassium diatomic	¹Σ_g	D_∞h
292	LiBe	Lithium Beryllium	²Σ	C_∞v
293	LiMg	Lithium magnesium	²Σ	C_∞v
294	NaBe	Sodium Beryllium	²Σ	C_∞v
295	NaMg	Sodium Magnesium	²Σ	C_∞v
296	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
297	Be₂	Beryllium diatomic	³Π_g	D_∞h
298	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
299	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
300	BeMg	Beryllium Magnesium	¹Σ	C_∞v
301	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
302	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
303	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
304	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
305	LiB	Lithium boride	³Π	C_∞v
306	LiAl	Lithium Aluminum
307	NaAl	Sodium aluminum	¹Σ	C_∞v
308	BeB	Beryllium monoboride	²Π	C_∞v
309	B₂	Boron diatomic	³Σ_g	D_∞h
310	B₂	Boron diatomic	¹Σ_g	D_∞h
311	B₂	Boron diatomic	⁵Σ_u	D_∞h
312	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
313	B₂⁺	Boron diatomic cation	²Π	D_∞h
314	BAl	Boron Aluminum	³Σ	C_∞v
315	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
316	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
317	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
318	BGa	Boron Gallium	³Σ	C_∞v
319	AlGa	Aluminum Gallium	³Σ	C_∞v
320	AlGa	Aluminum Gallium	¹Σ	C_∞v
321	Ga₂	Gallium diatomic	³P_iu
322	HBBH	Diborane(2)	³Σ_G	D_∞h
323	LiBH₄	Lithium borohydride	¹A₁	C_3v
324	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
325	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
326	B₂H₆	Diborane	¹A_g	D_2h
327	B₂H₆⁺	Diborane cation
328	Al₂H₆	dialane	¹A_G	D_2h
329	Ga₂H₆	digallane	¹A_G	D_2h
330	LiC	Lithium Carbide	⁴Σ	C_∞v
331	BeC	Beryllium Carbide	³Σ^-	C_∞v
332	BeC	Beryllium Carbide
333	CaC	Calcium monocarbide
334	BC	boron monocarbide	⁴Σ^-	C_∞v
335	BC	boron monocarbide	²Π	C_∞v
336	BC^-	boron monocarbide anion	³Π_u	C_∞v
337	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
338	BC⁺	boron monocarbide cation	³Σ	C_∞v
339	BC⁺	boron monocarbide cation	¹Σ	C_∞v
340	AlC	Aluminum carbide	⁴Σ	C_∞v
341	BSi	Boron silicide	⁴Σ	C_∞v
342	BSi	Boron silicide	²Σ	C_∞v
343	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
344	C₂	Carbon diatomic	³Π_u	D_∞h
345	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
346	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
347	C₂⁺	carbon diatomic cation	²Π	D_∞h
348	SiC	silicon monocarbide	³Σ	C_∞v
349	SiC	silicon monocarbide	¹Σ	C_∞v
350	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
351	SiC⁺	silicon monocarbide cation	²Π	C_∞v
352	Si₂	Silicon diatomic	¹Σ_g	D_∞h
353	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
354	Si₂⁺	silcon diatomic cation	²Π	D_∞h
355	GeC	Germanium monocarbide	¹Σ	C_∞v
356	GeC	Germanium monocarbide
357	SiGe	Silicon Germanium
358	Ge₂	Germanium diatomic	³Σ_g	D_∞h
359	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
360	C₂H	Ethynyl radical	²Σ	C_∞v
361	C₂H^-	Ethynyl anion	¹Σ	C_∞v
362	C₂H⁺	Ethynyl cation	³Π	C_∞v
363	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
364	ZnCH₂	Zinc methylene	³B₁	C_2v
365	ZnCH₂	Zinc methylene	¹A₁	C_2v
366	ZnCH₂	Zinc methylene	¹A^'	C_s
367	C₂H₂	Acetylene	¹Σ_g	D_∞h
368	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
369	C₂H₂⁺	acetylene cation
370	CCH₂	vinylidene	¹A₁	C_2v
371	CCH₂	vinylidene	³B₂	C_2v
372	H₂CC^-	vinylidene anion
373	HCCH^-	acetylene anion
374	HCCH^-	acetylene anion
375	Si₂H₂	disilyne
376	Si₂H₂	disilyne
377	Si₂H₂	disilyne
378	Si₂H₂	disilyne
379	CH₃Li	methyl lithium	¹A₁	C_3v
380	CuCH₃	monomethyl copper	¹A₁	C_3v
381	ZnCH₃	Zinc monomethyl	²A₁	C_3v
382	CH₂BH	methyleneborane	¹A₁	C_2v
383	C₂H₃	vinyl	²A^'	C_s
384	C₂H₃^-	vinyl anion	¹A^'	C_s
385	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
386	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
387	C₂H₄	Ethylene	¹A_g	D_2h
388	C₂H₄^-	Ethylene anion	²B_2g	D_2h
389	C₂H₄^-	Ethylene anion	²A_g	C_2h
390	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
391	C₂H₄⁺	Ethylene cation	²B₃	D₂
392	CH₃CH	methylmethylene	³A^"	C_s
393	Si₂H₄	Disilene
394	Si₂H₄	Disilene
395	Si₂H₄	Disilene
396	CH₃BH₂	methylborane	¹A^'	C_s
397	C₂H₅	Ethyl radical	²A^'	C_s
398	C₂H₅^-	Ethyl anion	¹A^'	C_s
399	C₂H₆	Ethane	¹A_1g	D_3d
400	C₂H₆	Ethane	¹A₁^'	D_3h
401	C₂H₆⁺	ethane cation	²B_g	C_2h
402	C₂H₆⁺	ethane cation	²A_g	C_i
403	Si₂H₆	disilane	¹E_u	D_3d
404	GeH₃CH₃	methyl germane	¹A₁	C_3v
405	C₂H₇⁺	Ethane, protonated	¹A	C₂
406	LiN	Lithium Nitride	³Σ	C_∞v
407	LiN	Lithium Nitride	¹Σ	C_∞v
408	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
409	LiP	Lithium monophosphide
410	LiP	Lithium monophosphide
411	BeN	Beryllium mononitride	⁴Σ	C_∞v
412	BeN	Beryllium mononitride	²Π	C_∞v
413	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
414	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
415	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
416	MgN	Magnesium Nitride
417	MgN	Magnesium Nitride
418	BN^-	boron nitride anion	²Σ	C_∞v
419	AlN^-	aluminum mononitride anion	²Σ	C_∞v
420	AlN⁺	aluminum mononitride cation	²Π	C_∞v
421	BP	Boron monophosphide	³Π	C_∞v
422	BP	Boron monophosphide	¹Σ	C_∞v
423	AlP	Aluminum monophosphide	³Σ	C_∞v
424	AlP	Aluminum monophosphide	³Π	C_∞v
425	AlP	Aluminum monophosphide	¹Σ	C_∞v
426	GaN	Gallium mononitride	³Π	C_∞v
427	GaN	Gallium mononitride	¹Σ	C_∞v
428	GaP	Gallium monophosphide	³Σ	C_∞v
429	GaP	Gallium monophosphide	¹Σ	C_∞v
430	GaAs	Gallium arsenide	³Π
431	GaAs	Gallium arsenide	¹Σ
432	BN	boron nitride	³Π	C_∞v
433	BN	boron nitride	¹Σ	C_∞v
434	BN⁺	boron nitride cation	²Π	C_∞v
435	AlN	Aluminum nitride	³Π_i	C_∞v
436	AlN	Aluminum nitride	¹Σ	C_∞v
437	CN	Cyano radical	²Σ	C_∞v
438	CN^-	cyanide anion	¹Σ	C_∞v
439	CN⁺	Cyano cation	¹Σ	C_∞v
440	CP^-	carbon monophosphide anion	¹Σ	C_∞v
441	CP⁺	carbon monophosphide cation	³Σ	C_∞v
442	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
443	SiN^-	silicon mononitride anion	¹Σ	C_∞v
444	SiN⁺	silicon mononitride cation	³Π	C_∞v
445	SiP	Silicon monophosphide	²Π	C_∞v
446	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
447	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
448	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
449	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
450	N₂	Nitrogen diatomic
451	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
452	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
453	PN	Phosphorus mononitride	¹Σ	C_∞v
454	PN^-	phosphorus nitride anion	²Π	C_∞v
455	PN⁺	phosphorus nitride cation	²Π	C_∞v
456	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
457	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
458	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
459	AsN	Arsenic mononitride	¹Σ	C_∞v
460	AsP	Arsenic monophosphide	¹Σ	C_∞v
461	As₂	Arsenic diatomic	¹Σ_g	D_∞h
462	HNC	hydrogen isocyanide	¹Σ	C_∞v
463	HCN	Hydrogen cyanide	¹Σ	C_∞v
464	HCN^-	Hydrogen cyanide anion	²A^'	C_s
465	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
466	HNC⁺	hydrogen isocyanide cation
467	HCP	Phosphaethyne	¹Σ	C_∞v
468	HCP⁺	Phosphaethyne cation
469	NNH	Dinitrogen monohydride	²A^'	C_s
470	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
471	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
472	LiNH₂	lithium amide
473	HBNH	Boranimine	¹Σ	C_∞v
474	CNH₂	Aminomethylidyne radical	²B₂	C_2v
475	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
476	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
477	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
478	HCNH	methyleneazane	²A^'	CS cis
479	HCNH	methyleneazane	²A^'	CS trans
480	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
481	H₂NN	Isodiazene
482	N₂H₂	(E)-diazene	¹A_g	C_2h
483	N₂H₂	(Z)-Diazene	¹A₁	C_2v
484	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
485	CH₂NH	Methanimine	¹A^'	C_s
486	CH₂NH⁺	Methanimine cation
487	CHNH₂	aminomethylene
488	CHNH₂⁺	Aminocarbene cation
489	CH₂PH	Phosphaethene	¹A^'	C_s
490	BH₂NH₂	Boranamine
491	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
492	N₂H₄	Hydrazine	¹A	C₂
493	N₂H₄⁺	hydrazine cation	²A_G	C_2h
494	CH₃NH₂	methyl amine	¹A^'	C_s
495	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
496	CH₃PH₂	Methyl phosphine	¹A^'	C_s
497	SiH₃NH₂	Silane, amino
498	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
499	BH₃PH₃	borane phosphine
500	BH₃NH₃	borane ammonia	¹A₁	C_3v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

100

ScH₃

Scandium trihydride

¹A₁

C_3v

101

GaH₃

Gallium trihydride

¹A₁^'

D_3h

102

BH₄

borohydride

²B₂

C_2v

103

BH₄^-

borohydride anion

¹A₁

T_d

104

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

105

Carbon atom

³P₀

K_h

106

Carbon atom

³P₁

K_h

107

C^-

Carbon atom anion

⁴S

K_h

108

C^-

Carbon atom anion

²D

K_h

109

C⁺

Carbon atom cation

²P

K_h

110

Silicon atom

³P

K_h

111

Silicon atom

¹S

K_h

112

Si^-

Silicon atom anion

⁴S

K_h

113

Si⁺

Silicon atom cation

²P

K_h

114

Titanium atom

³F

K_h

115

Germanium atom

³P

K_h

116

Ge^-

Germanium anion

⁴S

K_h

117

Ge⁺

Germanium cation

²P

K_h

118

Methylidyne

²Π_1/2

C_∞v

119

Methylidyne

⁴Σ^-

C_∞v

120

CH^-

methylidyne anion

³Σ

C_∞v

121

CH⁺

Methylidyne cation

¹Σ

C_∞v

122

SiH

Silylidyne

²Π

C_∞v

123

SiH^-

silicon monohydride anion

³Σ

C_∞v

124

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

125

GeH

germylidene

²Π

C_∞v

126

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

127

CH₂

Methylene

³B₁

C_2v

128

CH₂

Methylene

³Σ_G

D_∞h

129

CH₂

Methylene

¹A₁

C_2v

130

CH₂^-

methylene anion

²B₁

C_2v

131

CH₂⁺

methylene cation

²A₁

C_2v

132

CH₂⁺

methylene cation

²Π

D_∞h

133

SiH₂

silicon dihydride

³B₁

C_2v

134

SiH₂^-

silicon dihydride anion

²B₁

C_2v

135

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

136

GeH₂

germylene

¹A₁

C_2v

137

GeH₂^-

germylene anion

²B₁

C_2v

138

CH₃

Methyl radical

²A₁

D_3h

139

CH₃^-

methyl anion

¹A₁

C_3v

140

CH₃⁺

methyl cation

¹A₁^'

D_3h

141

SiH₃

Silyl radical

²A₁

C_3v

142

SiH₃^-

Silyl anion

¹A₁

C_3v

143

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

144

GeH₃

Germyl radical

²A₁

C_3v

145

GeH₃⁺

germyl cation

¹A₁^'

D_3h

146

CD₄

methane-d4

¹A₁

T_d

147

CH₂D₂

methane-d2

¹A₁

C_2v

148

CH₃D

methane-d

¹A₁

C_3v

149

CH₄

Methane

¹A₁

T_d

150

CH₄^-

Methane anion

²A₁

T_d

151

CH₄^-

Methane anion

²A₁

C_3v

152

CH₄⁺

Methane cation

²B₁

C_2v

153

CH₄⁺

Methane cation

²T₂

T_d

154

CH₄⁺

Methane cation

²B₂

D_2d

155

CHD₃

methane-d3

¹A₁

C_3v

156

SiH₂D₂

silane-d2

157

SiH₄

Silane

¹A₁

T_d

158

GeH₄

Germane

¹A₁

T_d

159

SiH₅⁺

Silane, protonated

160

Nitrogen atom

⁴S

K_h

161

Nitrogen atom

²D

K_h

162

N^-

Nitrogen atom anion

³S

K_h

163

N⁺

Nitrogen atom cation

³P

K_h

164

Phosphorus atom

⁴S

K_h

165

P^-

Phosphorus atom anion

³P

K_h

166

P⁺

Phosphorus atom cation

³P

K_h

167

Vanadium atom

⁴F

K_h

168

V⁺

Vanadium atom cation

⁵D

K_h

169

Arsenic atomic

⁴S

K_h

170

As^-

Arsenic anion

³P

K_h

171

As⁺

Arsenic cation

³P

K_h

172

Imidogen

¹Σ⁺

C_∞v

173

NH^-

Imidogen anion

²Π

C_∞v

174

NH⁺

imidogen cation

²Π

C_∞v

175

phosphorus monohydride

³Σ^-

C_∞v

176

phosphorus monohydride

¹Δ

C_∞v

177

PH^-

phosphorus monohydride anion

²Π

C_∞v

178

PH⁺

phosphorus monohydride cation

²Π

C_∞v

179

AsH

Arsenic monohydride

³Σ

C_∞v

180

AsH

Arsenic monohydride

¹Σ

C_∞v

181

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

182

NH₂

Amino radical

²B₁

C_2v

183

NH₂^-

amino anion

¹A₁

C_2v

184

NH₂⁺

Amino cation

³B₁

C_2v

185

NH₂⁺

Amino cation

¹A₁

C_2v

186

PH₂^-

Phosphino anion

¹A₁

C_2v

187

PH₂⁺

Phosphino cation

¹A₁

C_2v

188

AsH₂

Arsenic dihydride

²A₁

C_2v

189

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

190

NH₃

Ammonia

¹A₁

C_3v

191

NH₃^-

Ammonia anion

²A₁

C_3v

192

NH₃⁺

ammonia cation

²A₂^"

D_3h

193

PH₃

Phosphine

¹A₁

C_3v

194

PH₃⁺

Phosphine cation

²A₁

C_3v

195

AsH₃

Arsine

¹A₁

C_3v

196

AsH₃⁺

Arsine cation

²A₁

C_3v

197

AsH₄⁺

Arsonium

198

NH₄

Ammonium radical

199

NH₄⁺

ammonium cation

¹A₁

T_d

200

PH₄

Phosphoranyl radical

201

PH₄⁺

phosphonium cation

202

Oxygen atom

³S

K_h

203

O^-

Oxygen atom anion

²P

K_h

204

O⁺

Oxygen atom cation

⁴S

K_h

205

Sulfur atom

³P

K_h

206

Sulfur atom

207

S^-

Sulfur atom anion

²P

K_h

208

S⁺

Sulfur atom cation

⁴S

K_h

209

Selenium atom

³P

K_h

210

Se^-

Selenium atom anion

²P

K_h

211

Se⁺

Selenium atom cation

⁴S

K_h

212

Hydroxyl radical

²Π

C_∞v

213

OH^-

hydroxide anion

¹Σ

C_∞v

214

OH⁺

hydoxyl cation

³Σ

C_∞v

215

OH⁺

hydoxyl cation

¹Σ

C_∞v

216

Mercapto-d

²Π

C_∞v

217

Mercapto radical

²Π

C_∞v

218

HS^-

mercapto anion

¹Σ

C_∞v

219

HS⁺

sulfur monohydride cation

³Σ

C_∞v

220

CrH

Chromium hydride

⁶Σ

C_∞v

221

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

222

HSe

Selenium monohydride

²Π

C_∞v

223

HSe^-

selenium monohydride anion

¹Σ

C_∞v

224

HSe⁺

selenium monohydride cation

³Σ

C_∞v

225

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

226

D₂O

Deuterium oxide

¹A₁

C_2v

227

H₂O

Water

¹A₁

C_2v

228

H₂O^-

water anion

²A₁

C_2v

229

H₂O^-

water anion

²A^'

C_s

230

H₂O⁺

water cation

²B₁

C_2v

231

HDO

Water-d1

¹A₁

C_2v

232

H₂S

Hydrogen sulfide

¹A₁

C_2v

233

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

234

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

235

H₂Se

Hydrogen selenide

¹A₁

C_2v

236

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

237

H₃O⁺

hydronium cation

¹A₁

C_3v

238

H₃S⁺

Sulfonium cation

¹A₁

C_3v

239

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

240

Fluorine atom

²P

K_h

241

F^-

Fluorine atom anion

¹S

K_h

242

F⁺

Fluorine atom cation

³S

K_h

243

F⁺

Fluorine atom cation

¹D

K_h

244

Chlorine atom

²P

K_h

245

Cl^-

Chlorine atom anion

¹S

K_h

246

Cl⁺

Chlorine atom cation

³P

K_h

247

Cl⁺

Chlorine atom cation

¹D

K_h

248

Bromine atom

²P

K_h

249

Br^-

Bromine atom anion

¹S

K_h

250

Br⁺

Bromine atom cation

³P

K_h

251

Hydrofluoric acid-d

¹Σ

C_∞v

252

Hydrogen fluoride

¹Σ

C_∞v

253

HF^-

hydrogen fluoride anion

²Σ

C_∞v

254

HF⁺

hydrogen fluoride cation

²Π

C_∞v

255

HCl

Hydrogen chloride

¹Σ

C_∞v

256

HCl^-

hydrogen chloride anion

²Σ

C_∞v

257

HCl⁺

hydrogen chloride cation

²Π

C_∞v

258

HBr

hydrogen bromide

¹Σ

C_∞v

259

HBr^-

hydrogen bromide anion

²Σ

C_∞v

260

HBr⁺

hydrogen bromide cation

²Π

C_∞v

261

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

262

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

263

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

264

Neon atom

¹S

K_h

265

Neon atom

266

Ne^-

Neon atom anion

²S

K_h

267

Ne⁺

Neon atom cation

²P

K_h

268

Argon atom

¹S

K_h

269

Ar^-

Argon atom anion

²S

K_h

270

Ar⁺

Argon atom cation

²P

K_h

271

Krypton atom

¹S

K_h

272

Kr⁺

Krypton cation

²P

K_h

273

HeLi⁺

Helium Lithium cation

274

NeH

neon hydrogen

²Σ

C_∞v

275

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

276

ArH⁺

Argon hydride cation

¹Σ

C_∞v

277

KrH⁺

Protonated Krypton

¹Σ

C_∞v

278

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

279

Li₂

Lithium diatomic

¹Σ_g

D_∞v

280

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

281

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

282

NaLi

lithium sodium

¹Σ

C_∞v

283

NaLi^-

lithium sodium anion

²Σ

C_∞v

284

NaLi⁺

lithium sodium cation

²Σ

C_∞v

285

LiK

Lithium Potassium

¹Σ

C_∞v

286

Na₂

Sodium diatomic

¹Σ_g

D_∞h

287

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

288

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

289

NaK

Sodium Potassium

¹Σ

C_∞v

290

NaK⁺

Sodium Potassium diatomic cation

291

K₂

Potassium diatomic

¹Σ_g

D_∞h

292

LiBe

Lithium Beryllium

²Σ

C_∞v

293

LiMg

Lithium magnesium

²Σ

C_∞v

294

NaBe

Sodium Beryllium

²Σ

C_∞v

295

NaMg

Sodium Magnesium

²Σ

C_∞v

296

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

297

Be₂

Beryllium diatomic

³Π_g

D_∞h

298

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

299

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

300

BeMg

Beryllium Magnesium

¹Σ

C_∞v

301

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

302

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

303

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

304

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

305

LiB

Lithium boride

³Π

C_∞v

306

LiAl

Lithium Aluminum

307

NaAl

Sodium aluminum

¹Σ

C_∞v

308

BeB

Beryllium monoboride

²Π

C_∞v

309

B₂

Boron diatomic

³Σ_g

D_∞h

310

B₂

Boron diatomic

¹Σ_g

D_∞h

311

B₂

Boron diatomic

⁵Σ_u

D_∞h

312

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

313

B₂⁺

Boron diatomic cation

²Π

D_∞h

314

BAl

Boron Aluminum

³Σ

C_∞v

315

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

316

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

317

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

318

BGa

Boron Gallium

³Σ

C_∞v

319

AlGa

Aluminum Gallium

³Σ

C_∞v

320

AlGa

Aluminum Gallium

¹Σ

C_∞v

321

Ga₂

Gallium diatomic

³P_iu

322

HBBH

Diborane(2)

³Σ_G

D_∞h

323

LiBH₄

Lithium borohydride

¹A₁

C_3v

324

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

325

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

326

B₂H₆

Diborane

¹A_g

D_2h

327

B₂H₆⁺

Diborane cation

328

Al₂H₆

dialane

¹A_G

D_2h

329

Ga₂H₆

digallane

¹A_G

D_2h

330

LiC

Lithium Carbide

⁴Σ

C_∞v

331

BeC

Beryllium Carbide

³Σ^-

C_∞v

332

BeC

Beryllium Carbide

333

CaC

Calcium monocarbide

334

boron monocarbide

⁴Σ^-

C_∞v

335

boron monocarbide

²Π

C_∞v

336

BC^-

boron monocarbide anion

³Π_u

C_∞v

337

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

338

BC⁺

boron monocarbide cation

³Σ

C_∞v

339

BC⁺

boron monocarbide cation

¹Σ

C_∞v

340

AlC

Aluminum carbide

⁴Σ

C_∞v

341

BSi

Boron silicide

⁴Σ

C_∞v

342

BSi

Boron silicide

²Σ

C_∞v

343

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

344

C₂

Carbon diatomic

³Π_u

D_∞h

345

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

346

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

347

C₂⁺

carbon diatomic cation

²Π

D_∞h

348

SiC

silicon monocarbide

³Σ

C_∞v

349

SiC

silicon monocarbide

¹Σ

C_∞v

350

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

351

SiC⁺

silicon monocarbide cation

²Π

C_∞v

352

Si₂

Silicon diatomic

¹Σ_g

D_∞h

353

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

354

Si₂⁺

silcon diatomic cation

²Π

D_∞h

355

GeC

Germanium monocarbide

¹Σ

C_∞v

356

GeC

Germanium monocarbide

357

SiGe

Silicon Germanium

358

Ge₂

Germanium diatomic

³Σ_g

D_∞h

359

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

360

C₂H

Ethynyl radical

²Σ

C_∞v

361

C₂H^-

Ethynyl anion

¹Σ

C_∞v

362

C₂H⁺

Ethynyl cation

³Π

C_∞v

363

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

364

ZnCH₂

Zinc methylene

³B₁

C_2v

365

ZnCH₂

Zinc methylene

¹A₁

C_2v

366

ZnCH₂

Zinc methylene

¹A^'

C_s

367

C₂H₂

Acetylene

¹Σ_g

D_∞h

368

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

369

C₂H₂⁺

acetylene cation

370

CCH₂

vinylidene

¹A₁

C_2v

371

CCH₂

vinylidene

³B₂

C_2v

372

H₂CC^-

vinylidene anion

373

HCCH^-

acetylene anion

374

HCCH^-

acetylene anion

375

Si₂H₂

disilyne

376

Si₂H₂

disilyne

377

Si₂H₂

disilyne

378

Si₂H₂

disilyne

379

CH₃Li

methyl lithium

¹A₁

C_3v

380

CuCH₃

monomethyl copper

¹A₁

C_3v

381

ZnCH₃

Zinc monomethyl

²A₁

C_3v

382

CH₂BH

methyleneborane

¹A₁

C_2v

383

C₂H₃

vinyl

²A^'

C_s

384

C₂H₃^-

vinyl anion

¹A^'

C_s

385

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

386

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

387

C₂H₄

Ethylene

¹A_g

D_2h

388

C₂H₄^-

Ethylene anion

²B_2g

D_2h

389

C₂H₄^-

Ethylene anion

²A_g

C_2h

390

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

391

C₂H₄⁺

Ethylene cation

²B₃

D₂

392

CH₃CH

methylmethylene

³A^"

C_s

393

Si₂H₄

Disilene

394

Si₂H₄

Disilene

395

Si₂H₄

Disilene

396

CH₃BH₂

methylborane

¹A^'

C_s

397

C₂H₅

Ethyl radical

²A^'

C_s

398

C₂H₅^-

Ethyl anion

¹A^'

C_s

399

C₂H₆

Ethane

¹A_1g

D_3d

400

C₂H₆

Ethane

¹A₁^'

D_3h

401

C₂H₆⁺

ethane cation

²B_g

C_2h

402

C₂H₆⁺

ethane cation

²A_g

C_i

403

Si₂H₆

disilane

¹E_u

D_3d

404

GeH₃CH₃

methyl germane

¹A₁

C_3v

405

C₂H₇⁺

Ethane, protonated

¹A

C₂

406

LiN

Lithium Nitride

³Σ

C_∞v

407

LiN

Lithium Nitride

¹Σ

C_∞v

408

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

409

LiP

Lithium monophosphide

410

LiP

Lithium monophosphide

411

BeN

Beryllium mononitride

⁴Σ

C_∞v

412

BeN

Beryllium mononitride

²Π

C_∞v

413

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

414

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

415

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

416

MgN

Magnesium Nitride

417

MgN

Magnesium Nitride

418

BN^-

boron nitride anion

²Σ

C_∞v

419

AlN^-

aluminum mononitride anion

²Σ

C_∞v

420

AlN⁺

aluminum mononitride cation

²Π

C_∞v

421

Boron monophosphide

³Π

C_∞v

422

Boron monophosphide

¹Σ

C_∞v

423

AlP

Aluminum monophosphide

³Σ

C_∞v

424

AlP

Aluminum monophosphide

³Π

C_∞v

425

AlP

Aluminum monophosphide

¹Σ

C_∞v

426

GaN

Gallium mononitride

³Π

C_∞v

427

GaN

Gallium mononitride

¹Σ

C_∞v

428

GaP

Gallium monophosphide

³Σ

C_∞v

429

GaP

Gallium monophosphide

¹Σ

C_∞v

430

GaAs

Gallium arsenide

³Π

431

GaAs

Gallium arsenide

¹Σ

432

boron nitride

³Π

C_∞v

433

boron nitride

¹Σ

C_∞v

434

BN⁺

boron nitride cation

²Π

C_∞v

435

AlN

Aluminum nitride

³Π_i

C_∞v

436

AlN

Aluminum nitride

¹Σ

C_∞v

437

Cyano radical

²Σ

C_∞v

438

CN^-

cyanide anion

¹Σ

C_∞v

439

CN⁺

Cyano cation

¹Σ

C_∞v

440

CP^-

carbon monophosphide anion

¹Σ

C_∞v

441

CP⁺

carbon monophosphide cation

³Σ

C_∞v

442

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

443

SiN^-

silicon mononitride anion

¹Σ

C_∞v

444

SiN⁺

silicon mononitride cation

³Π

C_∞v

445

SiP

Silicon monophosphide

²Π

C_∞v

446

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

447

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

448

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

449

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

450

N₂

Nitrogen diatomic

451

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

452

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

453

Phosphorus mononitride

¹Σ

C_∞v

454

PN^-

phosphorus nitride anion

²Π

C_∞v

455

PN⁺

phosphorus nitride cation

²Π

C_∞v

456

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

457

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

458

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

459

AsN

Arsenic mononitride

¹Σ

C_∞v

460

AsP

Arsenic monophosphide

¹Σ

C_∞v

461

As₂

Arsenic diatomic

¹Σ_g

D_∞h

462

HNC

hydrogen isocyanide

¹Σ

C_∞v

463

HCN

Hydrogen cyanide

¹Σ

C_∞v

464

HCN^-

Hydrogen cyanide anion

²A^'

C_s

465

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

466

HNC⁺

hydrogen isocyanide cation

467

HCP

Phosphaethyne

¹Σ

C_∞v

468

HCP⁺

Phosphaethyne cation

469

NNH

Dinitrogen monohydride

²A^'

C_s

470

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

471

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

472

LiNH₂

lithium amide

473

HBNH

Boranimine

¹Σ

C_∞v

474

CNH₂

Aminomethylidyne radical

²B₂

C_2v

475

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

476

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

477

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

478

HCNH

methyleneazane

²A^'

CS cis

479

HCNH

methyleneazane

²A^'

CS trans

480

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

481

H₂NN

Isodiazene

482

N₂H₂

(E)-diazene

¹A_g

C_2h

483

N₂H₂

(Z)-Diazene

¹A₁

C_2v

484

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

485

CH₂NH

Methanimine

¹A^'

C_s

486

CH₂NH⁺

Methanimine cation

487

CHNH₂

aminomethylene

488

CHNH₂⁺

Aminocarbene cation

489

CH₂PH

Phosphaethene

¹A^'

C_s

490

BH₂NH₂

Boranamine

491

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

492

N₂H₄

Hydrazine

¹A

C₂

493

N₂H₄⁺

hydrazine cation

²A_G

C_2h

494

CH₃NH₂

methyl amine

¹A^'

C_s

495

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

496

CH₃PH₂

Methyl phosphine

¹A^'

C_s

497

SiH₃NH₂

Silane, amino

498

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

499

BH₃PH₃

borane phosphine

500

BH₃NH₃

borane ammonia

¹A₁

C_3v

501

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

502

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

503

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

504

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

505

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

506

N₂H₇⁺

ammonia ammonium dimer

507

LiO

lithium oxide

²Σ

C_∞v

508

LiO^-

lithium oxide anion

³Σ

C_∞v

509

LiO⁺

lithium oxide cation

³Σ

C_∞v

510

LiO⁺

lithium oxide cation

¹Σ

C_∞v

511

LiS

Lithium monosulfide

²Π

C_∞v

512

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

513

NaO

sodium monoxide

²Σ

C_∞v

514

NaO⁺

sodium oxide cation

³Σ

C_∞v

515

Potassium monoxide

²Σ

C_∞v

516

KO⁺

Potassium monoxide cation

³Σ

C_∞v

517

NaS

Sodium sulfide

²Π

C_∞v

518

LiSe

Lithium monoselenide

519

BeO

beryllium oxide

¹Σ

C_∞v

520

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

521

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

522

MgO⁺

magnesium oxide cation

²Π

C_∞v

523

CaO

Calcium monoxide

¹Σ

C_∞v

524

MgS^-

magnesium sulfide anion

²Σ

C_∞v

525

MgS⁺

magnesium sulfide cation

²Π

C_∞v

526

CaS

Calcium sulfide

¹Σ

C_∞v

527

ZnO

zinc monoxide

¹Σ

C_∞v

528

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

529

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

530

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

531

boron monoxide

²Σ

C_∞v

532

BO^-

boron monoxide anion

¹Σ

C_∞v

533

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

534

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

535

BS^-

boron monosulfide anion

¹Σ

C_∞v

536

BS⁺

boron monosulfide cation

¹Σ

C_∞v

537

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

538

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

539

ScO

Scandium monoxide

²Σ

C_∞v

540

GaO

Gallium monoxide

²Σ

C_∞v

541

GaS

Gallium monosulfide

542

BO⁺

boron monoxide cation

¹Σ

C_∞v

543

Carbon monoxide

¹Σ

C_∞v

544

Carbon monoxide

³Π

C_∞v

545

CO^-

carbon monoxide anion

²Π

C_∞v

546

CO⁺

carbon monoxide cation

²Σ

C_∞v

547

carbon monosulfide

¹Σ

C_∞v

548

CS^-

carbon monosulfide anion

²Π

C_∞v

549

CS⁺

carbon monosulfide cation

²Σ

C_∞v

550

SiO

Silicon monoxide

¹Σ

C_∞v

551

SiO^-

silicon monoxide anion

²Π

C_∞v

552

SiO⁺

silicon monoxide cation

²Σ

C_∞v

553

SiS

silicon monosulfide

¹Σ

C_∞v

554

SiS^-

silicon monosulfide anion

²Π

C_∞v

555

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

556

TiO

Titanium monoxide

³Δ

C_∞v

557

CSe

Carbon monoselenide

¹Σ

C_∞v

558

CSe^-

Carbon monoselenide anion

²Π

C_∞v

559

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

560

GeO

Germanium monoxide

¹Σ

C_∞v

561

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

562

GeS

Germanium monosulfide

¹Σ

C_∞v

563

SiSe

Silicon Monoselenide

564

SiSe⁺

Silicon Monoselenide cation

565

GeSe

Germanium monoselenide

566

Nitric oxide

²Π

C_∞v

567

NO^-

nitric oxide anion

³Σ

C_∞v

568

NO^-

nitric oxide anion

¹Δ

C_∞v

569

NO⁺

nitric oxide cation

¹Σ

C_∞v

570

Mononitrogen monosulfide

²Π

C_∞v

571

NS^-

nitrogen sulfide anion

³Σ

C_∞v

572

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

573

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

574

Phosphorus monoxide

²Π

C_∞v

575

PO^-

phosphorus monoxide anion

³Σ

C_∞v

576

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

577

phosphorus sulfide

²Σ

C_∞v

578

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

579

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

580

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

581

Vanadium monoxide

⁴Σ^-

582

AsO

Arsenic monoxide

²Π

C_∞v

583

NSe

Nitrogen monoselenide

²Π

C_∞v

584

AsS

Arsenic monosulfide

²Π

C_∞v

585

PSe

Phosphorus monoselenide

²Π

C_∞v

586

AsSe

Arsenic monoselenide

²Π

C_∞v

587

O₂

Oxygen diatomic

³Σ_g

D_∞h

588

O₂

Oxygen diatomic

¹Δ_g

D_∞h

589

O₂^-

oxygen diatomic anion

²Π

D_∞h

590

O₂^--

dioxygen dianion

591

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

592

Sulfur monoxide

³Σ

C_∞v

593

Sulfur monoxide

¹Σ

C_∞v

594

SO^-

sulfur monoxide anion

²Π

C_∞v

595

SO⁺

sulfur monoxide cation

²Π

C_∞v

596

S₂

Sulfur diatomic

³Σ_g

D_∞h

597

S₂

Sulfur diatomic

¹Σ

D_∞h

598

S₂^-

sulfur diatomic anion

²Π

D_∞h

599

S₂⁺

sulfur diatomic cation

²Π

D_∞h

600

SeO

Selenium monoxide

³Σ

C_∞v

601

SeO

Selenium monoxide

¹?

C_∞v

602

SeO^-

selenium monoxide anion

²Π

C_∞v

603

SeO⁺

selenium monoxide cation

²Π

C_∞v

604

SeS

Selenium monosulfide

³Σ

C_∞v

605

SeS^-

selenium monosulfide anion

²Π

C_∞v

606

SeS⁺

selenium monosulfide cation

²Π

C_∞v

607

Se₂

Selenium diatomic

³Σ_g

D_∞h

608

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

609

Se₂^-

selenium diatomic anion

²Π

D_∞h

610

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

611

LiOH

lithium hydroxide

¹Σ

C_∞v

612

KOH

Potassium hydroxide

¹Σ

C_∞v

613

BeOH

beryllium monohydroxide

²A^'

C_s

614

BeOH

beryllium monohydroxide

²Σ

C_∞v

615

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

616

HBO

Boron hydride oxide

¹Σ

C_∞v

617

HBS

hydrogen boron sulfide

¹Σ

C_∞v

618

COH

Hydroxymethylidyne

619

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

620

HCO

Formyl radical

²A^'

C_s

621

HCO^-

formyl anion

¹A^'

C_s

622

HCO⁺

Formyl cation

¹Σ

C_∞v

623

HCS

Thioformyl radical

²A^'

C_s

624

HCS^-

Thioformyl anion

¹A^'

C_s

625

HCS⁺

Thioformyl cation

¹Σ

C_∞v

626

HNO

Nitrosyl hydride

¹A^'

C_s

627

HNO^-

Nitrosyl hydride anion

²A^"

C_s

628

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

629

NOH

Hydroxyimidogen

³A^"

C_s

630

NOH⁺

O-protonated nitric oxide

²A^'

C_s

631

HNS

Sulfur imide

¹A^'

C_s

632

HNS^-

Sulfur imide anion

²A

C_s

633

HO₂

Hydroperoxy radical

²A^"

C_s

634

HO₂^-

Hydroperoxy anion

¹A^'

C_s

635

HO₂⁺

Hydroperoxy cation

³A^"

C_s

636

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

637

HSO⁺

Sulfur Monoxide, S-protonated

638

SOH

Sulfur Hydroxide

639

SOH⁺

Sulfur Monoxide, protonated

640

HS₂

Thiosulfeno radical

²A^"

C_s

641

H₂CO

Formaldehyde

¹A₁

C_2v

642

H₂CO^-

formaldehyde anion

²A^'

C_s

643

H₂CO^-

formaldehyde anion

644

H₂CO⁺

formaldehyde cation

²B₂

C_2v

645

HOCH

hydroxycarbene

¹A^'

CS trans

646

HOCH

hydroxycarbene

¹A^'

CS cis

647

H₂CS

Thioformaldehyde

¹A₁

C_2v

648

H₂CS^-

thioformaldehyde anion

649

H₂CS^-

thioformaldehyde anion

650

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

651

H₂CSe

Selenoformaldehyde

652

H₂NO

nitroxide

²B₁

C_2v

653

H₂NO

nitroxide

²A^'

C_s

654

H₂O₂

Hydrogen peroxide

¹A

C₂

655

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

656

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

657

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

658

H₂OO

water oxide

659

HOSH

hydrogen thioperoxide

660

H₂S₂

Disulfane

¹A

C₂

661

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

662

H₂Se₂

hydrogen diselenide

663

CH₂OH

Hydroxymethyl radical

²A

C₁

664

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

665

CH₃O^-

methoxy anion

¹A₁

C_3v

666

CH₃O⁺

Methoxy cation

³A₁

C_3v

667

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

668

NH₂OH

hydroxylamine

¹A^'

C_s

669

NH₂OH⁺

Hydroxylamine cation

670

NH₃O

Ammonia Oxide

¹A₁

C_3v

671

H₂POH

Phosphinous acid

¹A₁^'

CS trans

672

H₂POH

Phosphinous acid

¹A₁^'

CS cis

673

H₃PO

Phosphine oxide

¹A₁

C_3v

674

NH₂SH

Thiohydroxylamine

675

NH₂SH

Thiohydroxylamine

676

NH₃S

sulfidoazane

677

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

678

CH₃OH

Methyl alcohol

¹A^'

C_s

679

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

680

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

681

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

682

CH₃OH⁺

Methyl alcohol cation

²A

C₁

683

CH₃SH

Methanethiol

¹A^'

C_s

684

CH₃SH⁺

Methanethiol cation

²A^"

C_s

685

SiH₃OH

silanol

686

CH₃SeH

Methane selenol

¹A^'

C_s

687

NH₂OH₂⁺

protonated hydroxylamine

688

NH₃OH⁺

N-protonated hydroxylamine

689

H₂OH₂O

water dimer

¹A^'

C_s

690

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

691

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

692

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

693

LiF

lithium fluoride

¹Σ

C_∞v

694

LiCl

lithium chloride

¹Σ

C_∞v

695

LiCl^-

lithium chloride anion

²Σ

C_∞v

696

LiCl⁺

lithium chloride cation

²Π

C_∞v

697

NaF

sodium fluoride

¹Σ

C_∞v

698

NaF^-

sodium fluoride anion

²Σ

C_∞v

699

NaF⁺

sodium fluoride cation

²Σ

C_∞v

700

NaCl

Sodium Chloride

¹Σ

C_∞v

701

NaCl^-

sodium chloride anion

²Σ

C_∞v

702

NaCl⁺

sodium chloride cation

²Π

C_∞v

703

CuF

Copper monofluoride

¹Σ

C_∞v

704

LiBr

Lithium Bromide

¹Σ

C_∞v

705

LiBr^-

lithium bromide anion

²Σ

C_∞v

706

LiBr⁺

lithium bromide cation

²Π

C_∞v

707

CuCl

Copper monochloride

¹Σ

C_∞v

708

NaBr

Sodium Bromide

¹Σ

C_∞v

709

NaBr^-

sodium bromide anion

²Σ

C_∞v

710

NaBr⁺

sodium bromide cation

²Π

C_∞v

711

LiF^-

lithium fluoride anion

²Σ

C_∞v

712

LiF⁺

lithium fluoride cation

²Π

C_∞v

713

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

714

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

715

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

716

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

717

CaF

Calcium monofluoride

²Σ

C_∞v

718

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

719

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

720

CaCl

calcium monochloride

²Σ

C_∞v

721

TiCl

Titanium Monochloride

⁴Σ

C_∞v

722

ZnF

Zinc monofluoride

²Σ

C_∞v

723

ZnCl

Zinc monochloride

²Σ

C_∞v

724

CaBr

Calcium monobromide

725

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

726

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

727

Boron monofluoride

¹Σ

C_∞v

728

BF^-

Boron monofluoride anion

²Π

C_∞v

729

BF⁺

Boron monofluoride cation

²Σ

C_∞v

730

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

731

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

732

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

733

BCl^-

boron monochloride anion

²Π

C_∞v

734

BCl⁺

boron monochloride cation

²Σ

C_∞v

735

AlCl

Aluminum monochloride

¹Σ

C_∞v

736

AlCl^-

aluminum monochloride anion

²Π

C_∞v

737

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

738

ScF

Scandium monofluoride

¹Σ

C_∞v

739

BBr

Boron monobromide

¹Σ

C_∞v

740

GaF

Gallium monofluoride

¹Σ

C_∞v

741

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

742

AlBr

Aluminum monobromide

743

GaCl

Gallium monochloride

¹Σ_G

C_∞v

744

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

745

GaBr

Gallium monobromide

746

Fluoromethylidyne

²Π

C_∞v

747

CF^-

carbon monofluoride anion

³Σ

C_∞v

748

CF^-

carbon monofluoride anion

¹Σ

C_∞v

749

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

750

CCl^-

carbon monochloride anion

³Σ

C_∞v

751

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

752

SiF

silicon monofluoride

²Π

C_∞v

753

SiF^-

silicon monofluoride anion

³Σ

C_∞v

754

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

755

SiCl

Clorosilylidyne

²Π

C_∞v

756

SiCl^-

silicon monochloride anion

³Σ

C_∞v

757

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

758

CBr

Carbon monobromide

²Π

C_∞v

759

GeF

Germanium monofluoride

²Π

C_∞v

760

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

761

GeCl

Germanium monochloride

²Π

C_∞v

762

GeCl⁺

Germanium monochloride cation

763

SiBr

Silicon monobromide

²Π

C_∞v

764

SiBr⁺

Silicon monobromide cation

765

nitrogen fluoride

¹Σ

C_∞v

766

NF^-

nitrogen monofluorine anion

²Π

C_∞v

767

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

768

NCl

nitrogen monochloride

³Σ

C_∞v

769

NCl

nitrogen monochloride

¹Σ

C_∞v

770

NCl^-

nitrogen monochloride anion

²Π

C_∞v

771

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

772

phosphorus monofluoride

¹Δ

C_∞v

773

PF^-

phosphorus monofluoride anion

²Π

C_∞v

774

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

775

PCl

phosphorus chloride

¹Σ

C_∞v

776

PCl^-

phosphorus monochloride anion

²Π

C_∞v

777

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

778

AsF

Arsenic monofluoride

³Σ

C_∞v

779

AsF

Arsenic monofluoride

¹Δ

C_∞v

780

NBr

nitrogen monobromide

³Σ^-

C_∞v

781

AsCl

Arsenic monochloride

³Σ

C_∞v

782

PBr

Phosphorus monobromide

783

Oxygen monofluoride

²Π

C_∞v

784

FO^-

flourine oxide anion

¹Σ

C_∞v

785

FO⁺

fluorine monoxide cation

³Σ

C_∞v

786

ClO

Monochlorine monoxide

²Π

C_∞v

787

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

788

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

789

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

790

Monosulfur monofluoride

²Π

C_∞v

791

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

792

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

793

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

794

SCl

sulfur monochloride

²Π

C_∞v

795

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

796

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

797

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

798

BrO

Bromine monoxide

²Π

C_∞v

799

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

800

BrO⁺

Bromine monoxide cation

801

SeF

Selenium monofluoride

²Π

C_∞v

802

SBr

Sulfur monobromide radical

803

SBr⁺

Sulfur monobromide cation

804

SeCl

Selenium monochloride

²Π

C_∞v

805

SeBr

Selenium monobromide

806

BrCl

Bromine monochloride

¹Σ

C_∞v

807

F₂

Fluorine diatomic

¹Σ_g

D_∞h

808

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

809

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

810

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

811

ClF⁺

clorine monofluoride cation

²Π

C_∞v

812

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

813

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

814

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

815

BrF

Bromine monofluoride

¹Σ

C_∞v

816

BrF^-

bromine fluoride anion

²Σ

C_∞v

817

BrF⁺

bromine fluoride cation

²Π

C_∞v

818

BrCl^-

bromine chloride anion

²Σ

C_∞v

819

BrCl⁺

bromine chloride cation

²Π

C_∞v

820

Br₂

Bromine diatomic

¹Σ_g

D_∞h

821

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

822

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

823

HCF

Fluoromethylene

¹A^'

C_s

824

HCF

Fluoromethylene

³A^"

C_s

825

HCCl

Chloromethylene

¹A^'

C_s

826

HCCl

Chloromethylene

³A^"

C_s

827

HSiF

fluorosilylene

828

HSiCl

Chlorosilylene

829

HSiBr

monobromosilylene

830

CHBr

bromomethylene

¹A^'

C_s

831

CHBr

bromomethylene

³A^"

C_s

832

HOF

Hypofluorous acid

¹A^'

C_s

833

HOCl

hypochlorous acid

¹A^'

C_s

834

HOCl⁺

hypochlorous acid cation

835

HOBr

Hypobromous acid

¹A^'

C_s

836

HOBr⁺

Hypobromous acid cation

²A^"

C_s

837

F₂H⁺

Fluorine, protonated

¹A^'

C_s

838

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

839

ClFH⁺

Chlorine fluoride, F-protonated

840

FClH⁺

Chlorine fluoride, Cl-protonated

841

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

842

CH₂Br

bromomethyl radical

²A^'

C_s

843

CH₂Br

bromomethyl radical

844

CH₂F

fluoromethyl radical

²A

C_s

845

CH₂F⁺

fluoromethyl cation

846

CH₂Cl⁺

chloromethyl cation

847

CH₂Cl

chloromethyl radical

²A^'

C_s

848

CH₂Cl

chloromethyl radical

²B₁

C_2v

849

NH₂F

monofluoroamine

¹A^'

C_s

850

NH₂Cl

chloramine

¹A^'

C_s

851

CH₃F⁺

methyl fluoride cation

852

CD₃F

methylfluoride-d3

¹A₁

C_3v

853

CH₃F

Methyl fluoride

¹A₁

C_3v

854

CD₃Cl

methyl chloride d3

¹A₁

C_3v

855

CH₃Cl

Methyl chloride

¹A₁

C_3v

856

CH₃Cl⁺

Methyl chloride cation

857

SiH₃F

monofluorosilane

¹A₁

C_3v

858

SiH₃Cl

chlorosilane

¹A₁

C₁

859

CH₃Br

methyl bromide

¹A₁

C_3v

860

GeH₃F

monofluorogermane

861

GeH₃Cl

monochlorogermane

862

SiH₃Br

bromosilane

¹A₁

C_3v

863

NH₃Cl⁺

protonated monochloroammonia

864

CH₃ClH⁺

methyl chloride, protonated

865

NH₄Cl

Ammonium chloride

866

LiNe⁺

Lithium Neon cation

867

Ne₂

Neon diatomic

¹Σ_g

D_∞h

868

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

869

Ar₂

Argon diatomic

¹S_g

D_∞h

870

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

871

Li₃

Lithium trimer

²B₂

C_2v

872

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

873

C₃

carbon trimer

¹Σ_g

D_∞h

874

C₃

carbon trimer

¹A₁

C_2v

875

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

876

SiC₂

Silicon dicarbide

877

C₃H₃

cyclopropenyl radical

²A^'

C_s

878

C₃H₃^-

Propargyl anion

¹A^'

C_s

879

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

880

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

881

C₃H₄

cyclopropene

¹A₁

C_2v

882

CH₂CCH₂

allene

¹A₁

D_2d

883

CH₃CCH

propyne

¹A^'

C_3v

884

C₃H₅

Allyl radical

²A₂

C_2v

885

C₃H₅

Allyl radical

²A^"

C_s

886

C₃H₅⁺

Allyl cation

¹A₁

C_2v

887

CH₃CHCH

1-propenyl radical

²A^'

C_s

888

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

889

C₃H₆

Cyclopropane

¹A₁^'

D_3h

890

CH₂CHCH₃

Propene

¹A^'

C_s

891

C₃H₇

n-Propyl radical

²A^"

C₁

892

C₃H₇⁺

cyclopropane, protonated

893

CH₃CHCH₃

Isopropyl radical

²A

C₂

894

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

895

C₃H₈

Propane

¹A₁

C_2v

896

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

897

Si₃H₈

trisilane

898

LiCN

lithium cyanide

¹Σ

C*V LiCN

899

LiCN

lithium cyanide

¹A^'

C_s

900

LiCN

lithium cyanide

¹Σ

C*V LiNC

901

NaCN

Sodium Cyanide

¹Σ

C_∞v

902

NaCN

Sodium Cyanide

¹A

C_s

903

NaCN

Sodium Cyanide

¹Σ

C_∞v

904

KCN

Potassium cyanide

¹Σ

C_∞v

905

KCN

Potassium cyanide

¹Σ

C_∞v

906

KCN

Potassium cyanide

¹A^'

C_s

907

ZnCN

Zinc monocyanide

²Σ

C_∞v

908

ZnNC

Zinc isocyanide

²Σ

C_∞v

909

AlCN

Aluminum monocyanide

910

AlNC

Aluminum isocyanide

911

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

912

CNN

Diazocarbene

913

NCN

Cyanoimidogen

³Σ_g

D_∞h

914

NCN

Cyanoimidogen

¹Σ_g

D_∞h

915

N₃

azide radical

²Π_g

D_∞h

916

N₃^-

azide anion

¹Σ_G

D_∞h

917

N₃⁺

azide cation

³Σ_g

D_∞h

918

N₃⁺

azide cation

³Σ

C_∞v

919

HCCN

cyanomethylene

³A^"

C_s

920

HCCN

cyanomethylene

³Σ

C_∞v

921

HCCN

cyanomethylene

922

HN₃

hydrogen azide

¹A^'

C_s

923

HN₃⁺

Hydrazoic acid cation

924

HNCNH

diiminomethane

¹A

C₂

925

CH₂NN

diazomethane

¹A₁

C_2v

926

NH₂CN

cyanamide

¹A^'

C_s

927

NH₂CN

cyanamide

¹A₁

C_2v

928

HNNNH⁺

1,2-Triazadienium

929

NH₂NN⁺

hydrazoic acid, protonated

930

CH₃CN

Acetonitrile

¹A₁

C_3v

931

CH₃CN^-

acetonitrile anion

²E

C_3v

932

CH₃CN^-

acetonitrile anion

²A^'

C_s

933

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

934

CH₃NC

methyl isocyanide

¹A₁

C_3v

935

CHNCH₂

2H-Azirine

936

CHNHCH

1H-Azirine

937

H₂CCNH

Ethenimine

938

H₂CNCH

methyleneaminomethylene

939

HCCNH₂

Ethynamine

940

HCNCH₂⁺

2H-Azirine cation

941

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

942

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

943

NH₂CNH⁺

cyanamide, cn protonated

944

NH₃CN⁺

cyanamide, amine protonated

945

CH₂CHNH

vinylazine

²A^"

CS cis

946

CH₂CHNH

vinylazine

²A^"

CS trans

947

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

948

NHCHNH₂

aminomethanimine

¹A

C₁

949

CH₃CHNH

ethanimine

¹A^'

CS NH down

950

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

951

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

952

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

953

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

954

CH₃CH₂NH₂

Ethylamine

955

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

956

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

957

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

958

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

959

Li₂O

dilithium oxide

¹Σ_g

D_∞h

960

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

961

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

962

Li₂S

dilithium sulfide

¹A₁

C_2v

963

Na₂O

disodium monoxide

¹Σ_g

Linear

964

Na₂O

disodium monoxide

¹A₁

C_2v

965

Na₂S

Sodium sulfide

966

Na₂S

Sodium sulfide

967

LiO₂

Lithium dioxide

968

NaO₂

Sodium superoxide

969

CCO

Dicarbon monoxide

³Σ

C_∞v

970

CCO

Dicarbon monoxide

¹Π

C_∞v

971

NCO

isocyanato radical

²Π

C_∞v

972

SCN^-

thiocyanide anion

¹Σ

C_∞v

973

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

974

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

975

N₂O

Nitrous oxide

¹Σ

C_∞v

976

N₂O^-

Nitrous oxide anion

²A^'

C_s

977

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

978

NNS

Nitrogen sulfide

¹Σ

C_∞v

979

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

980

CO₂

Carbon dioxide

¹Σ_g

D_∞h

981

CO₂^-

Carbon dioxide anion

²A₁

C_2v

982

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

983

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

984

OCS

Carbonyl sulfide

¹Σ

C_∞v

985

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

986

CS₂

Carbon disulfide

¹Σ_g

D_∞h

987

CS₂^-

Carbon disulfide anion

²A₁

C_2v

988

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

989

TiO₂

Titanium dioxide

¹A₁

C_2v

990

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

991

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

992

OCSe

Carbonyl selenide

¹Σ

C_∞v

993

SCSe

Carbon sulfide selenide

994

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

995

CSe₂

Carbon diselenide

¹A₁

D_∞h

996

NO₂

Nitrogen dioxide

²A₁

C_2v

997

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

998

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

999

NSO

sulfinyl amidogen

1000

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1001

SNO

Nitrogen oxide sulfide

1002

AsO₂

Aresenic dioxide

²A₁

C_2v

1003

O₃

Ozone

¹A₁

C_s

1004

O₃^-

Ozone anion

²B₁

C_2v

1005

O₃⁺

Ozone cation

²A₁

C_2v

1006

SO₂

Sulfur dioxide

¹A₁

C_2v

1007

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1008

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1009

SSO

Disulfur monoxide

¹A^'

C_s

1010

S₃

Sulfur trimer

¹A₁

C_2v

1011

S₃

Sulfur trimer

1012

S₃^-

Sulfur trimer anion

²B₁

C_2v

1013

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1014

SeO₂

Selenium dioxide

¹A₁

C_2v

1015

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1016

HCCO

ketenyl radical

²Π

C_∞v

1017

HCCO

ketenyl radical

²A^"

C_s

1018

HCNO

fulminic acid

¹Σ

C_∞v

1019

HCNO

fulminic acid

¹A^'

C_s

1020

HOCN

cyanic acid

¹A^'

C_s

1021

HNCS

Isothiocyanic acid

1022

HSCN

thiocyanic acid

¹A^'

C_s

1023

HCO₂^-

formate anion

¹A₁

C_2v

1024

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1025

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1026

HCOO

formate neutral radical

²A^'

C_s

1027

HOCO

Hydrocarboxyl radical

¹A^'

cis

1028

HOCO

Hydrocarboxyl radical

¹A^'

trans

1029

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1030

HNO₂⁺

nitrous acid cation

²A^'

C_s

1031

O₃H⁺

protonated ozone

¹A^'

C_s

1032

O₃H⁺

protonated ozone

1033

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1034

C₂H₂O

Oxirene

¹A₁

C_2v

1035

CH₂CO

Ketene

¹A₁

C_2v

1036

CH₂CO⁺

Ketene cation

²B₁

C_2v

1037

HCCOH

ethynol

¹A^'

C_s

1038

CH₂CS

Thioketene

1039

Be(OH)₂

Beryllium hydroxide

1040

Be(OH)₂

Beryllium hydroxide

1041

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1042

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1043

NH₂NO

Nitrosamide

¹A

C₁

1044

CH₂O₂

Dioxirane

¹A₁

C_2v

1045

H₂COO

Dioxymethyl radical

²A^'

C_s

1046

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1047

HCOOH

Formic acid

¹A^'

C_s

1048

HCOOH

Formic acid

1049

H₂O₃

Hydrogen trioxide

¹A

C₂

1050

HSSSH

trisulfane

¹A

C₂

1051

HSSSH

trisulfane

¹A^'

C_s

1052

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1053

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1054

BH₃CO

Borane carbonyl

¹A₁

C_3v

1055

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1056

CH₂CHO

Vinyloxy radical

²A^"

C_s

1057

CH₂COH⁺

ketene, protonated

1058

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1059

CH₂NOH

formaldoxime

¹A^'

C_s

1060

CH₃NO

nitrosomethane

¹A^'

C_s

1061

CHONH₂

formamide

¹A^'

Planar

1062

CHONH₂

formamide

¹A

Non-Planar

1063

CNOH₃

1,2-oxaziridine

¹A

C₁

1064

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1065

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1066

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1067

CHSNH₂

thioformamide

1068

NHCHSH

Methanimidothioic acid

1069

CH₂OOH

CH2OOH radical

²A

C₁

1070

CH₃OO

methylperoxy radical

²A^"

C_s

1071

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1072

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1073

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1074

C₂H₄O⁺

ethylene oxide cation

1075

CH₂CHOH

ethenol

¹A^'

C_s

1076

CH₃CHO

Acetaldehyde

¹A^'

C_s

1077

CH₃CHO⁺

acetaldehyde cation

1078

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1079

C₂H₄S

Thiirane

¹A₁

C_2v

1080

CH₂CHSH

Ethenethiol

1081

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1082

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1083

NH₂CHOH⁺

Formamide, O-protonated

1084

CH₂(OH)₂

methanediol

¹A

C₂

1085

CH₃SSH

Hydrogen methyl disulfide

1086

HSCH₂SH

Methanedithiol

1087

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1088

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1089

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1090

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1091

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1092

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1093

CH₃OCH₂

methoxymethyl radical

²A

C₁

1094

NH₂CH₂OH

aminomethanol

1095

CH₃CH₂OH

Ethanol

¹A^'

C_s

1096

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1097

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1098

CH₃CH₂SH

ethanethiol

¹A

C₁

1099

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1100

CH₃SCH₃⁺

dimethyl sulfide cation

1101

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1102

CuF₂

Copper difluoride

²Π_g

D_∞h

1103

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1104

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1105

FCN

Cyanogen fluoride

¹Σ

C_∞v

1106

ClCN

chlorocyanogen

¹Σ

C_∞v

1107

BrCN

Cyanogen bromide

¹Σ

C_∞v

1108

FBO

Boron monofluoride monoxide

1109

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1110

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1111

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1112

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1113

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1114

BeBr₂

Beryllium bromide

1115

CaBr₂

Calcium dibromide

1116

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1117

FCO

Carbonyl fluoride

²A^'

C_s

1118

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1119

ClCO

carbonyl monochloride

²A^'

C_s

1120

BF₂

Boron difluoride radical

²A₁

C_2v

1121

FNO

Nitrosyl fluoride

¹A^'

C_s

1122

ClNO

Nitrosyl chloride

¹A^'

C_s

1123

FNS

Thionitrosyl fluoride

¹A^'

C_s

1124

FSN

Thiazyl fluoride

¹A^'

C_s

1125

OPCl

Phosphorus oxychloride

1126

BrNO

Nitrosyl bromide

¹A^'

C_s

1127

CF₂

Difluoromethylene

¹A₁

D_∞h

1128

CF₂

Difluoromethylene

³B₁

C_2v

1129

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1130

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1131

CFCl

chlorofluoromethylene

¹A^'

C_s

1132

SiF₂

Silicon difluoride

¹A₁

C_2v

1133

SiF₂

Silicon difluoride

³B₁

C_2v

1134

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1135

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1136

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1137

GeF₂

Germanium difluoride

¹A₁

C_2v

1138

GeCl₂

Germanium dichloride

¹A₁

C_2v

1139

CBr₂

dibromomethylene

¹A₁

C_2v

1140

CBr₂

dibromomethylene

³B₁

C_2v

1141

FOO⁺

Fluorine dioxide cation

1142

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1143

OClO

Chlorine dioxide

²B₁

D_∞h

1144

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1145

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1146

ClSO

Sulfur chloride oxide

²A^"

C_s

1147

BrOO

Bromine dioxide

1148

OBrO

Bromine dioxide radical

²B₁

C_2v

1149

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1150

PF₂

Phosphorus difluoride

1151

PF₂⁺

Phosphorus difluoride cation

1152

FClO

chlorosyl fluoride

¹A^'

C_s

1153

F₂O

Difluorine monoxide

¹A₁

C_2v

1154

ClOF

Chlorine hypofluorite

¹A^'

C_s

1155

SF₂

sulfur difluoride

¹A₁

C_2v

1156

SF₂^-

sulfur difluoride anion

²A^'

C_s

1157

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1158

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1159

SCl₂

Sulfur dichloride

¹A₁

C_2v

1160

SeF₂

Selenium difluoride

1161

BrOCl

Bromine hypochlorite

¹A^'

C_s

1162

SeCl₂

Selenium Dichloride

1163

SBr₂

Sulfur dibromide

1164

SeBr₂

Selenium dibromide

1165

BrOBr

Bromine oxide

¹A₁

C_2v

1166

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1167

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1168

Br₃^-

tribromide anion

1169

SFCl

Sulfur chloride fluoride

1170

HCCF

Fluoroacetylene

¹Σ

C_∞v

1171

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1172

HCCCl

Chloroacetylene

¹Σ

C_∞v

1173

HCCBr

bromoacetylene

¹Σ

C_∞v

1174

HFCO

formyl fluoride

¹A^'

C_s

1175

HFCO⁺

formyl fluoride cation

²A^'

C_s

1176

COHCl

Formyl chloride

¹A^'

C_s

1177

COHBr

Formyl bromide

¹A^'

C_s

1178

CHCl₂

dichloromethyl radical

²B₁

C_2v

1179

CHCl₂

dichloromethyl radical

²A^'

C_s

1180

CHF₂

difluoromethyl radical

²A

C_s

1181

CHF₂⁺

difluoromethyl cation

1182

CHFCl

Chlorofluoromethyl radical

1183

CHFCl⁺

Chlorofluoromethyl cation

1184

CHCl₂⁺

dichloromethyl cation

1185

CHBr₂

dibromomethyl radical

1186

HOClO

Chlorous acid

¹A

C₁

1187

NHF₂

difluoramine

1188

NHCl₂

dichloroamine

1189

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1190

CH₂FCl

fluorochloromethane

¹A^'

C_s

1191

SiH₂F₂

difluorosilane

1192

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1193

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1194

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1195

CH₂Br₂

dibromomethane

¹A₁

C_2v

1196

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1197

CH₃MgBr

Methyl Magnesium Bromide

1198

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1199

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1200

C₂H₃Br

vinyl bromide

¹A^'

C_s

1201

CH₂FOH

fluoromethanol

1202

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1203

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1204

CHClCH₃

1-chloroethyl radical

²A

C₁

1205

C₂H₅F

fluoroethane

¹A^'

C_s

1206

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1207

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1208

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1209

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1210

C₄

Carbon tetramer

³Σ_g

D_∞h

1211

C₄

Carbon tetramer

1212

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1213

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1214

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1215

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1216

C₄H₄

cyclobutadiene

¹A_g

D_2h

1217

C₄H₄

Tetrahedrane

1218

C₄H₆

1-Methylcyclopropene

¹A

C₁

1219

C₄H₆

Cyclobutene

¹A₁

C_2v

1220

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1221

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1222

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1223

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1224

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1225

C₄H₈

methylcyclopropane

¹A^'

C_s

1226

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1227

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1228

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1229

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1230

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1231

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1232

Li₃N

trilithium nitride

¹A^'

D_3h

1233

Li₃N

trilithium nitride

¹A₁

C_3v

1234

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1235

As₄

Arsenic tetramer

¹A₁

T_d

1236

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1237

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1238

H₂CNCN

cyanamide, methylene

1239

HNCCNH

Ethenediimine

1240

C₃H₃N

acrylonitrile

¹A^'

C_s

1241

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1242

CH₃N₃

methyl azide

¹A^'

C_s

1243

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1244

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1245

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1246

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1247

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1248

CH₅N₃

Guanidine

¹A

C₁

1249

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1250

H₂NCHCHNH₂

diaminoethylene

1251

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1252

CH₆N₃⁺

guanidinium

¹A₁

D₃

1253

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1254

CH₇N₃

triaminomethane

1255

C₄H₈

cyclobutane

¹A₁

D_2d

1256

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1257

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1258

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1259

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1260

N(SiH₃)₃

trisilylamine

1261

(CH₃)₃NH⁺

protonated trimethyl amine

1262

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1263

K₂O₂

dipotassium dioxide

1264

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1265

ONNO

NO dimer

¹A_g

trans C2H

1266

ONNO

NO dimer

¹A₁

cis C2V

1267

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1268

CS₃^--

Carbonotrithioate

1269

NO₃^-

nitrate anion

¹A₁^'

D_3h

1270

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1271

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1272

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1273

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1274

SO₃^--

Sulfate dianion

1275

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1276

SeO₃

selenium trioxide

¹A₁^'

D_3h

1277

S₄

Sulfur tetramer

1278

S₄

Sulfur tetramer

1279

S₄

Sulfur tetramer

1280

HCO₃^-

bicarbonate anion

1281

HNO₃

Nitric acid

¹A^'

C_s

1282

HSO₃

Hydroxysulfonyl radical

²A

C₁

1283

NH₂NO₂

nitramide

¹A^'

C_s

1284

C₃H₂O

Propadienal

1285

C₃H₂O

Propadienal

1286

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1287

H₂CO₃

Carbonic acid

¹A₁

C_2v

1288

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1289

H₂SO₃

Sulfurous acid

¹A^'

C_s

1290

CH₃NCO

methylisocyante

1291

HOCH₂CN

cyanomethanol

1292

CH₃COO^-

acetate anion

¹A^'

eclipsed

1293

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1294

CH₃ONO

Methyl nitrite

¹A^'

C₁

1295

NH₂COOH

Carbamic acid

¹A^'

C_s

1296

NH₂COOH

Carbamic acid

¹A

C₁

1297

H₃AlO₃

Aluminum hydroxide

1298

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1299

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1300

CH₂CHCHO

Acrolein

¹A^'

C_s

1301

CH₂CHCHO

Acrolein

1302

NH₂CONH₂

Urea

¹A

C₂

1303

NH₂CONH₂

Urea

¹A₁

C_2v

1304

CH₃COOH

Acetic acid

¹A^'

C_s

1305

CH₃OCHO

methyl formate

¹A^'

C_s

1306

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1307

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1308

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1309

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1310

CH₂C(OH)NH₂

1-amino vinyl alchohol

1311

CH₃C(OH)=NH

Ethaninidic acid

1312

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1313

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1314

CH₃CONH₂

Acetamide

¹A^'

C₁

1315

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1316

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1317

CH₃CSNH₂

Ethanethioamide

1318

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1319

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1320

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1321

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1322

C₃H₅OH

Cyclopropanol

¹A

C₁

1323

C₃H₆O

2-Propen-1-ol

¹A

C₁

1324

C₃H₆O

Acetone enol

¹A^'

C_s

1325

C₃H₆O

Oxetane

¹A₁

C_2v

1326

C₃H₆O

Oxetane

¹A^'

C_s

1327

C₃H₆O

Propylene oxide

¹A

C₁

1328

CH₃CH₂CHO

Propanal

¹A^'

C_s

1329

CH₃COCH₃^-

acetone anion

²A^'

C_s

1330

C₃H₆S

Thietane

¹A^'

C_s

1331

C₃H₆S

Thiirane, methyl-

¹A

C₁

1332

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1333

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1334

C₃H₇OH

1-Propanol

¹A^'

C_s

1335

C₃H₇OH

1-Propanol

1336

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1337

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1338

Li₂F₂

Lithium fluoride dimer

1339

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1340

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1341

FNO₂

Nitryl fluoride

¹A₁

C_2v

1342

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1343

ClNO₂

Nitryl chloride

¹A₁

C_2v

1344

ClONO

chlorine nitrite

¹A^'

CS cis

1345

BrONO

Bromine nitrite

¹A^'

CS trans

1346

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1347

CF₂O

Carbonic difluoride

¹A₁

C_2v

1348

CF₂O⁺

Carbonic difluoride cation

1349

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1350

CCl₂O

Phosgene

¹A₁

C_2v

1351

Cl₂CS

Thiophosgene

¹A₁

C_2v

1352

COBr₂

Carbonic dibromide

¹A₁

C_2v

1353

BF₃

Borane, trifluoro-

¹A^'

D_3h

1354

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1355

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1356

BF₃⁺

boron trifluoride cation

1357

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1358

BClF₂

Chlorodifluoroborane

1359

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1360

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1361

BCl₃⁺

Boron Trichloride cation

1362

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1363

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1364

BBr₃

Boron tribromide

¹A₁^'

D_3h

1365

ClO₃^-

chlorate anion

¹A₁

C_3v

1366

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1367

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1368

CF₂Cl

difluorochloromethyl radical

1369

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1370

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1371

CFCl₂

dichlorofluoromethyl radical

1372

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1373

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1374

CBr₃

tribromomethyl radical

1375

FOOF

Perfluoroperoxide

¹A

C₂

1376

ClO₂F

Chloryl fluoride

¹A^'

C_s

1377

F₂SO

Thionyl Fluoride

¹A^'

C_s

1378

ClOOCl

Dichlorine dioxide

¹A

C₂

1379

SOCl₂

thionyl chloride

¹A^'

C_s

1380

SSCl₂

Thiothionyl chloride

1381

SeOCl₂

selenium oxychloride

¹A^'

C_s

1382

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1383

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1384

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1385

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1386

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1387

NCl₃

nitrogen trichloride

¹A₁

C_3v

1388

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1389

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1390

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1391

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1392

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1393

SF₃

Sulfur trifluoride

²A^'

C_s

1394

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1395

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1396

BrF₃

Bromine trifluoride

¹A₁

C_2v

1397

HClO₃

Chloric Acid

¹A^'

C_s

1398

HClO₃

Chloric Acid

¹A

C₁

1399

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1400

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1401

SiHF₃

trifluorosilane

1402

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1403

CDCl₃

trichloromethane-d

¹A₁

C_3v

1404

CHCl₃

Chloroform

¹A₁

C_3v

1405

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1406

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1407

CHFClBr

fluorochlorobromomethane

¹A

C₁

1408

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1409

CHBr₂F

dibromofluoromethane

1410

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1411

CHBr₃

bromoform

¹A₁

C_3v

1412

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1413

AsF₃H⁺

Arsenic trifluoride, protonated

1414

C₂H₂F₂

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

¹A_g

C_2h

1415

C₂H₂F₂

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

¹A₁

C_2v

1416

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1417

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1418

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1419

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1420

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1421

CHClCHCl

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

¹A₁

C_2v

1422

CHBrCHBr

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

1423

CHBrCHBr

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

1424

CH₃COF

Acetyl fluoride

¹A^'

NULL

1425

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1426

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1427

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1428

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1429

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1430

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1431

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1432

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1433

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1434

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1435

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1436

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1437

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1438

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1439

CH₂CHCH₂F

Allyl Fluoride

1440

CH₂CHCH₂F

Allyl Fluoride

1441

CH₃CHCHF

trans-1-Fluoro-1-propene

1442

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1443

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1444

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1445

CH₂FCH₂OH

2-fluoroethanol

1446

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1447

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1448

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1449

CH₂FCH₂CH₃

1-Fluoropropane

1450

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1451

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1452

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1453

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1454

B₅H₉

pentaborane9

1455

C₅H₄

pentatetraene

1456

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1457

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1458

C₅H₆

Propellane

¹A₁

D_3h

1459

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1460

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1461

C₅H₈

1-pentyne

¹A^'

C_s

1462

C₅H₈

Bicyclo[1.1.1]pentane

1463

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1464

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1465

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1466

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1467

C₃H₂N₂

Malononitrile

¹A₁

C_s

1468

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1469

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1470

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1471

C₄H₄N

pyrrolide radical

²A₂

C_2v

1472

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1473

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1474

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1475

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1476

C₄H₅N

Pyrrole

¹A₁

C_2v

1477

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1478

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1479

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1480

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1481

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1482

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1483

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1484

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1485

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1486

B₂O₃

diboron trioxide

1487

B₂O₃

diboron trioxide

1488

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1489

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1490

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1491

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1492

PO₄^---

phosphate

¹A₁

T_d

1493

SO₄^--

sulfate

¹A₁

T_d

1494

HOONO₂

peroxy nitric acid

¹A

C₁

1495

HSO₄^-

bisulfate anion

¹A^'

C_s

1496

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1497

CHOCOOH

oxo acetic acid

¹A^'

C_s

1498

CHOOCHO

diformyl ether

1499

H₂SeO₄

Selenic acid

¹A

C₂

1500

C₃H₃NO

Isoxazole

¹A^'

C_s

1501

C₃H₃NO

Oxazole

¹A^'

C_s

1502

C₃H₃NS

Thiazole

1503

H₃PO₄

Phosphoric Acid

¹A

C₃

1504

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1505

C₄H₄Se

selenophene

1506

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1507

C₃H₄O₂

propanedial

¹A

C₁

1508

C₃H₄O₂

propenalol

¹A^'

C_s

1509

HOCHCCHOH

allenediol

¹A

C₂

1510

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1511

C₂H₄O₃

trioxolane124

¹A

C₂

1512

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1513

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1514

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1515

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1516

C₄H₆O

cis-2-butenal

¹A

C_s

1517

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1518

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1519

CH₂CHSCHCH₂

Divinyl sulfide

1520

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1521

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1522

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1523

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1524

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1525

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1526

C₄H₁₀O

1-Butanol

¹A^'

C_s

1527

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1528

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1529

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1530

C₄H₉SH

1-Butanethiol

1531

ClONO₂

Chlorine nitrate

¹A^'

C_s

1532

BrONO₂

Bromine nitrate

¹A^'

C_s

1533

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1534

ClO₄^-

perchlorate anion

¹A₁

T_d

1535

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1536

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1537

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1538

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1539

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1540

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1541

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1542

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1543

CBrCl₂F

bromodichlorofluoromethane

1544

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1545

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1546

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1547

CBr₂ClF

dibromochlorofluoromethane

1548

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1549

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1550

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1551

CBr₄

Carbon tetrabromide

¹A₁

T_d

1552

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1553

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1554

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1555

SeF₄

Selenium tetrafluoride

1556

SCl₄

Sulfur tetrachloride

1557

HClO₄

perchloric acid

¹A

C_s

1558

CF₃OH

trifluoromethanol

¹A^'

C_s

1559

CH₂ClCCCl

1,3-dichloropropyne

1560

CHCl₂CCH

3,3-dichloropropyne

1561

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1562

CHCl₂CHO

dichloroacetaldehyde

1563

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1564

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1565

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1566

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1567

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1568

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1569

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1570

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1571

CH₂FCH₂CH₂F

1,3-difluoropropane

1572

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1573

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1574

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1575

C₂H₂N₂O

Furazan

1576

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1577

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1578

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1579

C₆H₅^-

phenyl anion

¹A₁

C_2v

1580

C₆H₆

Prismane

1581

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1582

C₆H₆

Benzvalene

¹A₁

C_2v

1583

C₆H₆

Dewar Benzene

1584

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1585

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1586

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1587

C₆H₈

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

¹A^'

C_2h

1588

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1589

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1590

C₆H₁₂

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

¹A^'

C_s

1591

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1592

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1593

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1594

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1595

C₆H₁₂

hex-1-ene

¹A^'

C_s

1596

N₃P₃

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

1597

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1598

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1599

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1600

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1601

C₂O₄^--

oxalate anion

¹A₁

D_2d

1602

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1603

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1604

C₃H₂O₃

vinylene carbonate

1605

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1606

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1607

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1608

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1609

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1610

C₅H₆O

2H-Pyran

1611

C₅H₆O

2-methylfuran

¹A^'

C_s

1612

C₅H₆O

3-Methylfuran

¹A^'

C_s

1613

C₅H₆O

Pentadienal

1614

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1615

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1616

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1617

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1618

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1619

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1620

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1621

C₃H₇ONO

Propyl nitrite

¹A

C₁

1622

C₅H₈O

Cyclopentanone

¹A

C₂

1623

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1624

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1625

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1626

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1627

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1628

C₄F₂

difluorobutadiyne

1629

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1630

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1631

C₂ClF₃

Ethene, chlorotrifluoro-

1632

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1633

CFClCClF

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

¹A_G

C_2h

1634

CFClCFCl

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

¹A₁

C_2v

1635

C₂Br₄

tetrabromoethene

1636

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1637

SiF₅^-

silicon pentafluoride anion

1638

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1639

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1640

SF₅

Sulfur pentafluoride

²A₁

C_4v

1641

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1642

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1643

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1644

CHFClCHClF

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

¹A_G

C_i

1645

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1646

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1647

CHFClCHFCl

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

¹A

C₂

1648

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1649

CHCl₂CHCl₂

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

1650

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1651

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1652

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1653

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1654

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1655

C₄H₈O₂

Butanoic acid

¹A

C₁

1656

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1657

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1658

C₇H₁₂

Norbornane

¹A₁

C_2v

1659

C₇H₁₄

cycloheptane

¹A

C₂

1660

CH(CN)₃

tricyanomethane

1661

HN=C=C(CN)₂

Dicyanoketenimine

1662

C₆H₁₃N

cyclohexanamine

¹A

C₁

1663

C₆H₁₅N

triethylamine

¹A

C₃

1664

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1665

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1666

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1667

C₅H₈O₂

Acetylacetone

¹A

C₂

1668

C₇H₁₀

Norbornene

1669

C₆H₁₂O

Oxepane

1670

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1671

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1672

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1673

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1674

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1675

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1676

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1677

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1678

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1679

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1680

C₈H₆

Calicene

¹A₁

C_2v

1681

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1682

C₈H₆

Pentalene

¹A_g

C_2h

1683

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1684

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1685

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1686

S₄N₄

Tetrasulfur tetranitride

1687

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1688

C₅H₉NO₂

Proline

¹A

C₁

1689

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1690

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1691

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1692

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1693

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1694

CF₂ClCF₂Cl

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

¹A_g

C_2h

1695

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1696

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1697

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1698

C₆H₄Cl₂

1,4-dichlorobenzene

1699

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1700

C₉H₈

Indene

¹A^'

C_s

1701

C₉H₈

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

¹A₁

D_2d

1702

C₉H₂₀

Nonane

¹A₁

C_2v

1703

C(CN)₄

tetracyanomethane

¹A₁

T_d

1704

C₅H₄N₄

purine

¹A

C_s

1705

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1706

CH₃COC₆H₅

acetophenone

¹A

C₁

1707

C₃Cl₃N₃

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

¹A₁^'

D_3h

1708

C₃F₆

hexafluoropropene

1709

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1710

C₈H₁₈O

1-Octanol

1711

C₁₀H₈

Azulene

¹A₁

C_2v

1712

C₁₀H₈

naphthalene

¹A_g

D_2h

1713

C₁₀H₁₀

bullvalene

1714

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1715

C₁₀H₂₂

Decane

¹A_G

C_2h

1716

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1717

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1718

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1719

C₁₂H₈

biphenylene

¹A_g

D_2h

1720

C₁₂H₁₀

Heptalene

¹A

C₂

1721

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1722

S₂F₁₀

disulphur decafluoride

1723

C₁₄H₁₄

Bibenzyl

¹A

C₂

1724

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1725

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1726

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1727

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1728

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	HeH	Helium hydride	heh
8	Cu	Copper atom	cu
9	Zn^-	Zinc atom anion	zn-
10	Zn⁺	Zinc atom cation	zn+
11	AlH	aluminum monohydride	alh
12	BH₂	boron dihydride	bh2
13	AlH₂	aluminum dihydride	alh2
14	Ti^-	Titanium atom anion	ti-
15	Ti⁺	Titanium atom cation	ti+
16	Sn	Tin atom	sn
17	Sn⁺	Tin cation	sn+
18	SnH₄	Stannane	snh4
19	Sb	Antimony atom	sb
20	NH	Imidogen	nh
21	SbH	Antimony monohydride	sbh
22	ND₂	Amidogen-d2	nd2
23	PH₂	Phosphino radical	ph2
24	ND₃	Ammonia-d3	nd3
25	SbH₃	Stibine	sbh3
26	Cr	Chromium atom	cr
27	Te	Tellurium atom	te
28	Te⁺	Tellurium atom cation	te+
29	DO	Hydroxyl-d	od
30	TeH	Telluryl radical	teh
31	D₂S	Hydrogen sulfide-d2	d2s
32	H₂Te	Hydrogen Telluride	h2te
33	Mn	Manganese atom	mn
34	I	Iodine atom	iodine
35	I^-	Iodine atom anion	iodine-
36	I⁺	Iodine atom cation	iodine+
37	DCl	Hydrochloric acid-d	dcl
38	HI	Hydrogen iodide	hi
39	HI⁺	Hydrogen iodide cation	hi+
40	H₂I⁺	Iodonium	h2i+
41	Fe	Iron atom	fe
42	Xe	Xenon atom	xe
43	XeH⁺	Xenon, protonated	xeh+
44	Co	Cobalt atom	cobalt
45	Ni	Nickel atom	ni
46	Cu₂	Copper diatomic	cu2
47	Al₂	Aluminum diatomic	al2
48	Si₂	Silicon diatomic	si2
49	CH₂SiH₂	silaethylene	ch2sih2
50	C₂H₅⁺	Ethyl cation	c2h5+
51	CH₃SiH₃	methyl silane	ch3sih3
52	CP	Carbon monophosphide	cp
53	SiN	Silicon nitride	sin
54	TiN	Titanium mononitride	tin
55	SbN	Antimony nitride	sbn
56	HNB	hydrogen nitrogen boron	hnb
57	HPO	Hydrogen phosphorus oxide	hpo
58	P₂H₄	Diphosphine	p2h4
59	LiO^-	lithium oxide anion	lio-
60	NaO^-	sodium oxide anion	nao-
61	CuO	Copper Monoxide	cuo
62	BeS	beryllium sulfide	bes
63	MgO	magnesium oxide	mgo
64	MgO^-	magnesium oxide anion	mgo-
65	MgS	magnesium sulfide	mgs
66	AlO	Aluminum monoxide	alo
67	BS	boron sulfide	bs
68	AlS	Aluminum sulfide	als
69	TeO	Tellurium monoxide	teo
70	Te₂	Tellurium diatomic	te2
71	NaOH	sodium hydroxide	naoh
72	MgOH	magnesium hydroxide	mgoh
73	CH₃O	Methoxy radical	ch3o
74	CH₃S	thiomethoxy	ch3s
75	H₂ONH₃	Water Ammonia Dimer	h2onh3
76	KF	Potassium Fluoride	kf
77	KCl	Potassium Chloride	kcl
78	KBr	Potassium Bromide	kbr
79	LiI	Lithium Iodide	lii
80	NaI	Sodium Iodide	nai
81	KI	Potassium Iodide	ki
82	BeF	Beryllium monofluoride	bef
83	BeCl	beryllium monochloride	becl
84	MgF	Magnesium monofluoride	mgf
85	MgCl	magnesium monochloride	mgcl
86	ZnF^-	Zinc monofluoride anion	znf-
87	ZnF⁺	Zinc monofluoride cation	znf+
88	BCl	boron monochloride	bcl
89	AlI	Aluminum monoiodide	ali
90	CCl	carbon monochloride	ccl
91	NF	nitrogen fluoride	nf
92	PF	phosphorus monofluoride	pf
93	PCl	phosphorus chloride	pcl
94	SbF	Antimony monofluoride	sbf
95	SbCl	Antimony monochloride	sbcl
96	IO	Iodine monoxide	io
97	ClF^-	clorine monofluoride anion	clf-
98	IF	Iodine monofluoride	if
99	ICl	Iodine monochloride	icl
100	IBr	Iodine monobromide	ibr
101	I₂	Iodine diatomic	i2
102	I₂⁺	Iodine diatomic cation	i2+
103	DOCl	Hypochlorous acid-d	docl
104	HOI	Hypoiodous acid	hoi
105	FHF	Hydrogen difluoride	fhf
106	H₂F₂	Hydrogen fluoride dimer	h2f2
107	CH₃I	methyl iodide	ch3i
108	SiH₃I	Silyl Iodide	sih3i
109	C₃H₃	Propargyl radical	propargyl
110	CuCN	Copper cyanide	cucn
111	HCNN	diazomethyl radical	hcnn
112	CH₂N₂	diazirine	ch2n2
113	C₂H₅N	Aziridine	c2h5n
114	CH₂CHNH₂	aminoethene	aminoethene
115	CH₂NCH₃	N-methylmethanimine	nmm
116	NH₂BHNH₂	diaminoborane	nh2bhnh2
117	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
118	CNO^-	fulminate	cno-
119	NCO^-	cyanate	nco-
120	SCN	thiocyanato radical	scn
121	BO₂	Boron dioxide	bo2
122	SiO₂	silicon dioxide	sio2
123	SCTe	Carbon sulfide Telluride	scte
124	PO₂	Phosphorus dioxide	po2
125	PO₂^-	Phosphorus dioxide anion	po2-
126	TeO₂	Tellurium Dioxide	teo2
127	CS₂H⁺	Carbon disulfide, protonated	cs2h+
128	HNCO	Isocyanic acid	hnco
129	HNNO	nitrosoazane	hnno
130	HNO₂	Nitrous acid	hno2
131	CH₃CO	Acetyl radical	ch3co
132	CH₃CO^-	Acetyl anion	ch3co-
133	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
134	CH₃OOH	Methyl peroxide	ch3ooh
135	H₂OH₂CO	water formaldehyde dimer	h2oh2co
136	CH₃OHH₂O	methanol water dimer	ch3ohh2o
137	H₂OCH₃OH	water methanol dimer	h2och3oh
138	ICN	Cyanogen iodide	icn
139	MgCl₂	Magnesium dichloride	mgcl2
140	INO	Nitrosyl iodide	ino
141	CCl₂	dichloromethylene	ccl2
142	SiCl₂	Dichlorosilylene	sicl2
143	FOO	Dioxygen monofluoride radical	foo
144	ClOO	chloroperoxy radical	cloo
145	ClS₂	Sulfur chloride	cls2
146	NF₂	Difluoroamino radical	nf2
147	Cl₂O	Dichlorine monoxide	cl2o
148	I₃^-	triiodide	i3-
149	BHF₂	Difluoroborane	bhf2
150	BHCl₂	Borane, dichloro-	bhcl2
151	CH₂FI	fluoroiodomethane	ch2fi
152	CH₂ClI	chloroiodomethane	ch2cli
153	CH₂BrI	bromoiodomethane	ch2bri
154	CH₂I₂	Diiodomethane	ch2i2
155	CH₂CHF⁺	fluoroethene cation	ch2chf+
156	C₂H₃I	Vinyl iodide	c2h3i
157	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
158	C₂H₅I	Ethyl iodide	c2h5i
159	XeF₂	Xenon difluoride	xef2
160	H₂CCCCH₂	Butatriene	h2cccch2
161	CH₃CCCH₃	2-Butyne	c503173
162	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
163	B(CH₃)₃	trimethylborane	bme3
164	Al(CH₃)₃	trimethyl aluminum	tma
165	C(CH₃)₃	Tert-butyl radical	tbutyl
166	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
167	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
168	SiH(CH₃)₃	trimethylsilane	trimsi
169	C₂N₂⁺	Cyanogen cation	c2n2+
170	P₄	Phosphorus tetramer	p4
171	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
172	C₃H₇N	Azetidine	azet
173	CH₃NHNHCH₃	dimethyl hydrazine	dmh
174	As(CH₃)₃	trimethyl arsine	tmas
175	Li₂O₂	dilithium dioxide	li2o2
176	B₂O₂	Diboron dioxide	b2o2
177	CO₃^--	carbonate	co3--
178	NO₃	Nitrogen trioxide	no3
179	TeO₃	Tellurium trioxide	teo3
180	C₂H₂CO	cyclopropenone	c2h2co
181	HCCCHO	2-propynal	hcccho
182	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
183	H₂CS₃	thiocarbonic acid	h2cs3
184	C₂H₃NO	Nitrosoethylene	c2h3no
185	H₃BO₃	Boric acid	h3bo3
186	C₃H₄O	2-Propyn-1-ol	c107197
187	C₃H₄O	Methylketene	c6004440
188	NH₂CONH₂⁺	Urea cation	urea+
189	NH₂CSNH₂	Thiourea	thiourea
190	C₂H₄O₂	1,3-dioxetane	c2h4o2
191	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
192	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
193	HCOOHH₂O	Formic acid water dimer	hcoohh2o
194	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
195	CH₃COCH₃	Acetone	acetone
196	C₂H₆O₂	1,2-Ethanediol	ethdiol
197	CH₃OOCH₃	dimethylperoxide	dmp
198	CH₃SOCH₃	Dimethyl sulfoxide	dmso
199	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
200	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
201	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
202	C₃H₇SH	1-Propanethiol	prsh
203	CH₃CHSHCH₃	2-Propanethiol	isoprsh
204	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
205	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
206	Na₂F₂	Sodium Fluoride Dimer	na2f2
207	Na₂Cl₂	Disodium dichloride	na2cl2
208	C₂Cl₂	dichloroacetylene	c2cl2
209	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
210	AlF₂Cl	Aluminum chloride difluoride	alclf2
211	AlFCl₂	Aluminum dichloride fluoride	alcl2f
212	AlCl₃	Aluminum trichloride	alcl3
213	AlBr₃	Aluminum Bromide	albr3
214	ClO₃	Chlorine trioxide	clo3
215	BrO₃^-	Bromate anion	bro3-
216	CF₃	Trifluoromethyl radical	cf3
217	CCl₃	Trichloromethyl radical	ccl3
218	CCl₃^-	Trichloromethyl anion	ccl3-
219	SiCl₃	trichlorosilyl radical	sicl3
220	FSSF	Difluorodisulfane	fssf
221	S₂F₂	Thio-thionyl fluoride	s2f2
222	SbF₃	Antimony Trifluoride	sbf3
223	SbCl₃	Antimony Trichloride	sbcl3
224	AsBr₃	Arsenic tribromide	asbr3
225	NI₃	Nitrogen triiodide	ni3
226	PI₃	Phosphorus triiodide	pi3
227	ClSSCl	Disulfur dichloride	s2cl2
228	IF₃	iodone trifluoride	if3
229	CHF₂I	difluoroiodomethane	chf2i
230	CHFClI	fluorochloroiodomethane	chfcli
231	CHCl₂I	dichloroiodomethane	chcl2i
232	CHI₃	Iodoform	chi3
233	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
234	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
235	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
236	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
237	CH₂CFCH₃	2-fluoropropene	2fpro
238	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
239	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
240	C₅H₆	1,3-Cyclopentadiene	c542927
241	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
242	C₅H₆	3-Penten-1-yne, (E)-	c2004695
243	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
244	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
245	C₅H₆	Cyclopropylacetylene	c6746947
246	C₅H₇	1,3-pentadienyl radical	pdyl
247	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
248	C₅H₈	1,2-Pentadiene	c591957
249	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
250	C₅H₈	1,3-Pentadiene, (E)-	c2004708
251	C₅H₈	1,4-Pentadiene	c591935
252	C₅H₈	2,3-Pentadiene	c591968
253	C₅H₈	Cyclobutane, methylene-	c1120565
254	C₅H₈	Cyclopentene	c142290
255	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
256	C₅H₁₀	1-Butene, 2-methyl-	c563462
257	C₅H₁₀	2-Butene, 2-methyl-	c513359
258	C₅H₁₀	2-Pentene, (E)-	c646048
259	C₅H₁₀	2-Pentene, (Z)-	c627203
260	C₅H₁₀	Cyclopentane	c287923
261	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
262	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
263	C₅H₁₂	Butane, 2-methyl-	buta2
264	C₅H₁₂	Pentane	pentane
265	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
266	C₂H₃N₃	1H-1,2,4-Triazole	c288880
267	C₃H₄N₂	1H-Pyrazole	1hpyraz
268	C₄H₅N	(E)-2-Butenenitrile	c627269
269	C₄H₅N	(Z)-2-Butenenitrile	c1190767
270	C₄H₅N	2H-pyrrole	pyrrole2
271	C₄H₅N	3H-pyrrole	pyrrole3
272	C₄H₅N	Cyclopropanecarbonitrile	c5500210
273	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
274	C₃H₆N₂	3-Aminopropionitrile	c151188
275	C₅H₈	Bicyclo[2.1.0]pentane	c185944
276	C₅H₈	Spiropentane	c157404
277	C₄H₉N	Cyclobutylamine	cbam
278	C₄H₉N	Pyrrolidine	pyrrolidine
279	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
280	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
281	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
282	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
283	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
284	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
285	H₂SO₄	Sulfuric acid	h2so4
286	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
287	CH₃NO₃	Methyl nitrate	ch3no3
288	C₄H₄O	Furan	furan
289	C₄H₄O⁺	Furan cation	furan+
290	C₄H₄S	Thiophene	furans
291	C₃H₄O₂	β–Propiolactone	beta
292	C₃H₄O₂	2-Propenoic acid	propenoic2
293	CH₂CHCONH₂	Acrylamide	c79061
294	CH₅N₃S	Hydrazinecarbothioamide	c79196
295	H₂NCH₂COOH	Glycine	glycine
296	C₄H₆O	Cyclobutanone	cbutone
297	C₄H₆O	Furan, 2,3-dihydro-	furan23h
298	CHOCHCHCH₃	2-Butenal	butenal2
299	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
300	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
301	C₂H₆N₂O	Urea, methyl-	c598505
302	C₃H₆O₂	1,3-Dioxolane	dioxolane
303	CH₃COOCH₃	methyl acetate	aame
304	C₃H₇NO	dimethylformamide	dmf
305	C₃H₇NO	Propanamide	propanam
306	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
307	C₄H₈O	Cyclobutanol	c2919235
308	C₄H₈O	Furan, tetrahydro-	thf
309	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
310	CH₃COCH₂CH₃	2-Butanone	buta2one
311	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
312	CHOCH₂CH₂CH₃	Butanal	butanal
313	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
314	C₃H₈O₂	Methane, dimethoxy-	c109875
315	C₃H₈O₂	Propylene glycol	c57556
316	C₃H₈S₂	1,3-Propanedithiol	c109808
317	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
318	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
319	C₄H₁₀O	Ethoxy ethane	etoet
320	C₄H₁₀O	Propane, 2-methoxy-	c598538
321	C₄H₁₀O⁺	1-Butanol cation	butanol1+
322	C₂H₅SC₂H₅	Diethyl sulfide	etset
323	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
324	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
325	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
326	FNO₃	Fluorine nitrate	fno3
327	ClFO₃	Perchloryl fluoride	clfo3
328	SO₂Cl₂	Sulfuryl chloride	so2cl2
329	F₃NO	Nitrogen trifluoride oxide	f3no
330	F₃PO	Phosphoryl fluoride	pf3o
331	Cl₃PO	Phosphoryl chloride	pcl3o
332	CF₄	Carbon tetrafluoride	cf4
333	SiF₄	Silicon tetrafluoride	sif4
334	CFCl₃	Trichloromonofluoromethane	cfcl3
335	CCl₄	Carbon tetrachloride	ccl4
336	CCl₄⁺	Carbon tetrachloride cation	ccl4+
337	SiCl₄	Silane, tetrachloro-	sicl4
338	CF₃I	trifluoroiodomethane	cf3i
339	CCl₃I	trichloroiodomethane	ccl3i
340	CFClBrI	fluorochlorobromoiodomethane	cfclbri
341	CF₂I₂	difluorodiiodomethane	cf2i2
342	CCl₂I₂	dichlorodiiodomethane	ccl2i2
343	CBr₃I	tribromoiododmethane	cbr3i
344	GeBr₄	Germanium tetrabromide	gebr4
345	CI₄	tetraiodomethane	ci4
346	SiI₄	silicon tetraiodide	sii4
347	C₂HF₃	Trifluoroethylene	c2hf3
348	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
349	CHClCCl₂	Trichloroethylene	chclccl2
350	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
351	HSO₃F	Fluorosulfonic acid	hso3f
352	CHClCCHCl	1,3-dichloroallene	chclcchcl
353	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
354	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
355	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
356	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
357	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
358	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
359	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
360	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
361	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
362	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
363	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
364	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
365	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
366	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
367	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
368	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
369	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
370	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
371	C₄H₉F	1-fluorobutane	butaf1
372	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
373	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
374	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
375	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
376	XeF₄	Xenon tetrafluoride	xef4
377	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
378	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
379	C₆H₄	Benzyne	benzyne
380	C₆H₅	phenyl	phenyl
381	C₆H₆	2,4-Hexadiyne	hexadiyne
382	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
383	C₆H₆	Benzene	benzene
384	C₆H₆⁺	Benzene cation	c6h6+
385	C₆H₈	(E)-hexa-1,3,5-triene	c821078
386	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
387	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
388	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
389	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
390	C₆H₈	3-Methylenecyclopentene	c930267
391	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
392	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
393	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
394	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
395	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
396	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
397	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
398	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
399	C₆H₁₀	1-Hexyne	hexyne1
400	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
401	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
402	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
403	C₆H₁₀	2-Hexyne	c764352
404	C₆H₁₀	cyclohexene	cyclohexene
405	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
406	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
407	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
408	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
409	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
410	C₆H₁₂	(E)-2-Hexene	e2hexene
411	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
412	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
413	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
414	C₆H₁₂	3-methylenepentane	c760214
415	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
416	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
417	C₆H₁₂	Cyclohexane	cyclohexane
418	C₆H₁₂	Cyclopentane, methyl-	c96377
419	C₆H₁₂	Ethylcyclobutane	c4806615
420	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
421	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
422	C₆H₁₄	Hexane	hexane
423	C₆H₁₄	Pentane, 2-methyl-	penta2
424	C₆H₁₄	Pentane, 3-methyl-	penta3
425	C₄N₂	2-Butynedinitrile	c4n2
426	C₂H₂N₄	sym-tetrazine	ttz
427	C₃H₃N₃	1,3,5-Triazine	triazine135
428	CH₃N₅	5-Aminotetrazole	c4418615
429	C₄H₄N₂	1,3-Diazine	diazine13
430	C₄H₄N₂	Pyrazine	pyrazine
431	C₄H₄N₂	Pyridazine	pyridazine
432	C₄H₄N₂	Succinonitrile	c110612
433	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
434	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
435	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
436	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
437	C₅H₅N	E-2,4-pentadienenitrile	bdcn
438	C₅H₅N	Pyridine	pyridine
439	B₃N₃H₆	borazine	borazine
440	C₆H₆	Fulvene	fulvene
441	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
442	C₅H₇N	(E)-2-Pentenenitrile	c26294984
443	C₅H₇N	(E)-3-Pentenenitrile	c16529661
444	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
445	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
446	C₅H₇N	Cyclobutanecarbonitrile	c4426113
447	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
448	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
449	C₅H₉N	Pentanenitrile	c110598
450	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
451	C₅H₁₁N	Cyclopentanamine	cypentam
452	C₅H₁₁N	Piperidine	piper
453	C₄H₁₂N₂	1,2-Butanediamine	c4426486
454	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
455	Li₂CO₃	Lithium Carbonate	li2co3
456	C₂H₃NO₃	Oxamic acid	oxamic
457	C₄H₄O₂	2(5H)-Furanone	furanone
458	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
459	C₂H₄N₂O₂	Oxalamide	oxalamide
460	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
461	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
462	C₂H₄O₄	Formic acid dimer	fadimer
463	C₄H₅NO	3-Methylisoxazole	isox3m
464	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
465	C₄H₅NS	4-Methylthiazole	c693958
466	C₅H₆S	Thiophene, 2-methyl-	c554143
467	C₅H₆S	Thiophene, 3-methyl-	c616444
468	C₄H₆O₂	2,3-Butanedione	c431038
469	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
470	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
471	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
472	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
473	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
474	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
475	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
476	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
477	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
478	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
479	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
480	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
481	C₄H₇NO	2-Pyrrolidinone	c616455
482	C₄H₇NO	Methacrylamide	c79390
483	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
484	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
485	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
486	CH₃CH(NH₂)COOH	Alanine	alanine
487	CH₃NHCH₂COOH	Sarcosine	sarcosine
488	NH₂CH₂CH₂COOH	β–alanine	betaalanine
489	NH₂COOC₂H₅	Urethane	urethane
490	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
491	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
492	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
493	NH₂CONHC₂H₅	Urea, ethyl-	c625525
494	C₄H₈O₂	1,3-Dioxane	dioxan13
495	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
496	C₄H₈O₂	1,4-Dioxane	dioxan14
497	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
498	C₄H₈OS	s-Ethyl thioacetate	c625605
499	C₃H₈O₃	1,2,3-Propanetriol	glycerin
500	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Copper atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH

aluminum monohydride

alh

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

Imidogen

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

Cu₂

Copper diatomic

cu2

Al₂

Aluminum diatomic

al2

Si₂

Silicon diatomic

si2

CH₂SiH₂

silaethylene

ch2sih2

C₂H₅⁺

Ethyl cation

c2h5+

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgO^-

magnesium oxide anion

mgo-

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

MgCl

magnesium monochloride

mgcl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

AlI

Aluminum monoiodide

ali

CCl

carbon monochloride

ccl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

100

IBr

Iodine monobromide

ibr

101

I₂

Iodine diatomic

102

I₂⁺

Iodine diatomic cation

i2+

103

DOCl

Hypochlorous acid-d

docl

104

HOI

Hypoiodous acid

hoi

105

FHF

Hydrogen difluoride

fhf

106

H₂F₂

Hydrogen fluoride dimer

h2f2

107

CH₃I

methyl iodide

ch3i

108

SiH₃I

Silyl Iodide

sih3i

109

C₃H₃

Propargyl radical

propargyl

110

CuCN

Copper cyanide

cucn

111

HCNN

diazomethyl radical

hcnn

112

CH₂N₂

diazirine

ch2n2

113

C₂H₅N

Aziridine

c2h5n

114

CH₂CHNH₂

aminoethene

115

CH₂NCH₃

N-methylmethanimine

nmm

116

NH₂BHNH₂

diaminoborane

nh2bhnh2

117

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

118

CNO^-

fulminate

cno-

119

NCO^-

cyanate

nco-

120

SCN

thiocyanato radical

scn

121

BO₂

Boron dioxide

bo2

122

SiO₂

silicon dioxide

sio2

123

SCTe

Carbon sulfide Telluride

scte

124

PO₂

Phosphorus dioxide

po2

125

PO₂^-

Phosphorus dioxide anion

po2-

126

TeO₂

Tellurium Dioxide

teo2

127

CS₂H⁺

Carbon disulfide, protonated

cs2h+

128

HNCO

Isocyanic acid

hnco

129

HNNO

nitrosoazane

hnno

130

HNO₂

Nitrous acid

hno2

131

CH₃CO

Acetyl radical

ch3co

132

CH₃CO^-

Acetyl anion

ch3co-

133

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

134

CH₃OOH

Methyl peroxide

ch3ooh

135

H₂OH₂CO

water formaldehyde dimer

h2oh2co

136

CH₃OHH₂O

methanol water dimer

ch3ohh2o

137

H₂OCH₃OH

water methanol dimer

h2och3oh

138

ICN

Cyanogen iodide

icn

139

MgCl₂

Magnesium dichloride

mgcl2

140

INO

Nitrosyl iodide

ino

141

CCl₂

dichloromethylene

ccl2

142

SiCl₂

Dichlorosilylene

sicl2

143

FOO

Dioxygen monofluoride radical

foo

144

ClOO

chloroperoxy radical

cloo

145

ClS₂

Sulfur chloride

cls2

146

NF₂

Difluoroamino radical

nf2

147

Cl₂O

Dichlorine monoxide

cl2o

148

I₃^-

triiodide

i3-

149

BHF₂

Difluoroborane

bhf2

150

BHCl₂

Borane, dichloro-

bhcl2

151

CH₂FI

fluoroiodomethane

ch2fi

152

CH₂ClI

chloroiodomethane

ch2cli

153

CH₂BrI

bromoiodomethane

ch2bri

154

CH₂I₂

Diiodomethane

ch2i2

155

CH₂CHF⁺

fluoroethene cation

ch2chf+

156

C₂H₃I

Vinyl iodide

c2h3i

157

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

158

C₂H₅I

Ethyl iodide

c2h5i

159

XeF₂

Xenon difluoride

xef2

160

H₂CCCCH₂

Butatriene

h2cccch2

161

CH₃CCCH₃

2-Butyne

c503173

162

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

163

B(CH₃)₃

trimethylborane

bme3

164

Al(CH₃)₃

trimethyl aluminum

tma

165

C(CH₃)₃

Tert-butyl radical

tbutyl

166

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

167

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

168

SiH(CH₃)₃

trimethylsilane

trimsi

169

C₂N₂⁺

Cyanogen cation

c2n2+

170

P₄

Phosphorus tetramer

171

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

172

C₃H₇N

Azetidine

azet

173

CH₃NHNHCH₃

dimethyl hydrazine

dmh

174

As(CH₃)₃

trimethyl arsine

tmas

175

Li₂O₂

dilithium dioxide

li2o2

176

B₂O₂

Diboron dioxide

b2o2

177

CO₃^--

carbonate

co3--

178

NO₃

Nitrogen trioxide

no3

179

TeO₃

Tellurium trioxide

teo3

180

C₂H₂CO

cyclopropenone

c2h2co

181

HCCCHO

2-propynal

hcccho

182

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

183

H₂CS₃

thiocarbonic acid

h2cs3

184

C₂H₃NO

Nitrosoethylene

c2h3no

185

H₃BO₃

Boric acid

h3bo3

186

C₃H₄O

2-Propyn-1-ol

c107197

187

C₃H₄O

Methylketene

c6004440

188

NH₂CONH₂⁺

Urea cation

urea+

189

NH₂CSNH₂

Thiourea

thiourea

190

C₂H₄O₂

1,3-dioxetane

c2h4o2

191

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

192

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

193

HCOOHH₂O

Formic acid water dimer

hcoohh2o

194

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

195

CH₃COCH₃

Acetone

acetone

196

C₂H₆O₂

1,2-Ethanediol

ethdiol

197

CH₃OOCH₃

dimethylperoxide

dmp

198

CH₃SOCH₃

Dimethyl sulfoxide

dmso

199

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

200

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

201

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

202

C₃H₇SH

1-Propanethiol

prsh

203

CH₃CHSHCH₃

2-Propanethiol

isoprsh

204

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

205

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

206

Na₂F₂

Sodium Fluoride Dimer

na2f2

207

Na₂Cl₂

Disodium dichloride

na2cl2

208

C₂Cl₂

dichloroacetylene

c2cl2

209

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

210

AlF₂Cl

Aluminum chloride difluoride

alclf2

211

AlFCl₂

Aluminum dichloride fluoride

alcl2f

212

AlCl₃

Aluminum trichloride

alcl3

213

AlBr₃

Aluminum Bromide

albr3

214

ClO₃

Chlorine trioxide

clo3

215

BrO₃^-

Bromate anion

bro3-

216

CF₃

Trifluoromethyl radical

cf3

217

CCl₃

Trichloromethyl radical

ccl3

218

CCl₃^-

Trichloromethyl anion

ccl3-

219

SiCl₃

trichlorosilyl radical

sicl3

220

FSSF

Difluorodisulfane

fssf

221

S₂F₂

Thio-thionyl fluoride

s2f2

222

SbF₃

Antimony Trifluoride

sbf3

223

SbCl₃

Antimony Trichloride

sbcl3

224

AsBr₃

Arsenic tribromide

asbr3

225

NI₃

Nitrogen triiodide

ni3

226

PI₃

Phosphorus triiodide

pi3

227

ClSSCl

Disulfur dichloride

s2cl2

228

IF₃

iodone trifluoride

if3

229

CHF₂I

difluoroiodomethane

chf2i

230

CHFClI

fluorochloroiodomethane

chfcli

231

CHCl₂I

dichloroiodomethane

chcl2i

232

CHI₃

Iodoform

chi3

233

CHClCHCl

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

chclchcle

234

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

235

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

236

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

237

CH₂CFCH₃

2-fluoropropene

2fpro

238

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

239

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

240

C₅H₆

1,3-Cyclopentadiene

c542927

241

C₅H₆

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

c78808

242

C₅H₆

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

c2004695

243

C₅H₆

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

c1574409

244

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

245

C₅H₆

Cyclopropylacetylene

c6746947

246

C₅H₇

1,3-pentadienyl radical

pdyl

247

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

248

C₅H₈

1,2-Pentadiene

c591957

249

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

250

C₅H₈

1,3-Pentadiene, (E)-

c2004708

251

C₅H₈

1,4-Pentadiene

c591935

252

C₅H₈

2,3-Pentadiene

c591968

253

C₅H₈

Cyclobutane, methylene-

c1120565

254

C₅H₈

Cyclopentene

c142290

255

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

256

C₅H₁₀

1-Butene, 2-methyl-

c563462

257

C₅H₁₀

2-Butene, 2-methyl-

c513359

258

C₅H₁₀

2-Pentene, (E)-

c646048

259

C₅H₁₀

2-Pentene, (Z)-

c627203

260

C₅H₁₀

Cyclopentane

c287923

261

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

262

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

263

C₅H₁₂

Butane, 2-methyl-

buta2

264

C₅H₁₂

Pentane

pentane

265

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

266

C₂H₃N₃

1H-1,2,4-Triazole

c288880

267

C₃H₄N₂

1H-Pyrazole

1hpyraz

268

C₄H₅N

(E)-2-Butenenitrile

c627269

269

C₄H₅N

(Z)-2-Butenenitrile

c1190767

270

C₄H₅N

2H-pyrrole

pyrrole2

271

C₄H₅N

3H-pyrrole

pyrrole3

272

C₄H₅N

Cyclopropanecarbonitrile

c5500210

273

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

274

C₃H₆N₂

3-Aminopropionitrile

c151188

275

C₅H₈

Bicyclo[2.1.0]pentane

c185944

276

C₅H₈

Spiropentane

c157404

277

C₄H₉N

Cyclobutylamine

cbam

278

C₄H₉N

Pyrrolidine

pyrrolidine

279

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

280

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

281

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

282

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

283

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

284

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

285

H₂SO₄

Sulfuric acid

h2so4

286

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

287

CH₃NO₃

Methyl nitrate

ch3no3

288

C₄H₄O

Furan

furan

289

C₄H₄O⁺

Furan cation

furan+

290

C₄H₄S

Thiophene

furans

291

C₃H₄O₂

β–Propiolactone

beta

292

C₃H₄O₂

2-Propenoic acid

propenoic2

293

CH₂CHCONH₂

Acrylamide

c79061

294

CH₅N₃S

Hydrazinecarbothioamide

c79196

295

H₂NCH₂COOH

Glycine

glycine

296

C₄H₆O

Cyclobutanone

cbutone

297

C₄H₆O

Furan, 2,3-dihydro-

furan23h

298

CHOCHCHCH₃

2-Butenal

butenal2

299

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

300

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

301

C₂H₆N₂O

Urea, methyl-

c598505

302

C₃H₆O₂

1,3-Dioxolane

dioxolane

303

CH₃COOCH₃

methyl acetate

aame

304

C₃H₇NO

dimethylformamide

dmf

305

C₃H₇NO

Propanamide

propanam

306

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

307

C₄H₈O

Cyclobutanol

c2919235

308

C₄H₈O

Furan, tetrahydro-

thf

309

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

310

CH₃COCH₂CH₃

2-Butanone

buta2one

311

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

312

CHOCH₂CH₂CH₃

Butanal

butanal

313

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

314

C₃H₈O₂

Methane, dimethoxy-

c109875

315

C₃H₈O₂

Propylene glycol

c57556

316

C₃H₈S₂

1,3-Propanedithiol

c109808

317

C₄H₁₀O

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

butanol2

318

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

319

C₄H₁₀O

Ethoxy ethane

etoet

320

C₄H₁₀O

Propane, 2-methoxy-

c598538

321

C₄H₁₀O⁺

1-Butanol cation

butanol1+

322

C₂H₅SC₂H₅

Diethyl sulfide

etset

323

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

324

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

325

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

326

FNO₃

Fluorine nitrate

fno3

327

ClFO₃

Perchloryl fluoride

clfo3

328

SO₂Cl₂

Sulfuryl chloride

so2cl2

329

F₃NO

Nitrogen trifluoride oxide

f3no

330

F₃PO

Phosphoryl fluoride

pf3o

331

Cl₃PO

Phosphoryl chloride

pcl3o

332

CF₄

Carbon tetrafluoride

cf4

333

SiF₄

Silicon tetrafluoride

sif4

334

CFCl₃

Trichloromonofluoromethane

cfcl3

335

CCl₄

Carbon tetrachloride

ccl4

336

CCl₄⁺

Carbon tetrachloride cation

ccl4+

337

SiCl₄

Silane, tetrachloro-

sicl4

338

CF₃I

trifluoroiodomethane

cf3i

339

CCl₃I

trichloroiodomethane

ccl3i

340

CFClBrI

fluorochlorobromoiodomethane

cfclbri

341

CF₂I₂

difluorodiiodomethane

cf2i2

342

CCl₂I₂

dichlorodiiodomethane

ccl2i2

343

CBr₃I

tribromoiododmethane

cbr3i

344

GeBr₄

Germanium tetrabromide

gebr4

345

CI₄

tetraiodomethane

ci4

346

SiI₄

silicon tetraiodide

sii4

347

C₂HF₃

Trifluoroethylene

c2hf3

348

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

349

CHClCCl₂

Trichloroethylene

chclccl2

350

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

351

HSO₃F

Fluorosulfonic acid

hso3f

352

CHClCCHCl

1,3-dichloroallene

chclcchcl

353

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

354

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

355

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

356

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

357

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

358

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

359

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

360

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

361

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

362

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

363

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

364

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

365

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

366

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

367

CH₃CClCHCH₃

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

bute2cl2e

368

CH₃CClCHCH₃

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

bute2cl2z

369

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

370

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

371

C₄H₉F

1-fluorobutane

butaf1

372

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

373

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

374

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

375

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

376

XeF₄

Xenon tetrafluoride

xef4

377

C₆H₄

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

c6h4e

378

C₆H₄

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

c6h4z

379

C₆H₄

Benzyne

benzyne

380

C₆H₅

phenyl

381

C₆H₆

2,4-Hexadiyne

hexadiyne

382

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

383

C₆H₆

Benzene

benzene

384

C₆H₆⁺

Benzene cation

c6h6+

385

C₆H₈

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

c821078

386

C₆H₈

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

hexatri135

387

C₆H₈

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

hetr234c

388

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

389

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

390

C₆H₈

3-Methylenecyclopentene

c930267

391

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

392

C₆H₈

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

c30830207

393

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

394

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

395

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

396

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

397

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

398

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

399

C₆H₁₀

1-Hexyne

hexyne1

400

C₆H₁₀

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

hexdi24ee

401

C₆H₁₀

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

hexdi24ez

402

C₆H₁₀

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

hexdi24zz

403

C₆H₁₀

2-Hexyne

c764352

404

C₆H₁₀

cyclohexene

405

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

406

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

407

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

408

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

409

C₆H₁₂

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

dmcb12t

410

C₆H₁₂

(E)-2-Hexene

e2hexene

411

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

412

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

413

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

414

C₆H₁₂

3-methylenepentane

c760214

415

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

416

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

417

C₆H₁₂

Cyclohexane

cyclohexane

418

C₆H₁₂

Cyclopentane, methyl-

c96377

419

C₆H₁₂

Ethylcyclobutane

c4806615

420

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

421

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

422

C₆H₁₄

Hexane

hexane

423

C₆H₁₄

Pentane, 2-methyl-

penta2

424

C₆H₁₄

Pentane, 3-methyl-

penta3

425

C₄N₂

2-Butynedinitrile

c4n2

426

C₂H₂N₄

sym-tetrazine

ttz

427

C₃H₃N₃

1,3,5-Triazine

triazine135

428

CH₃N₅

5-Aminotetrazole

c4418615

429

C₄H₄N₂

1,3-Diazine

diazine13

430

C₄H₄N₂

Pyrazine

pyrazine

431

C₄H₄N₂

Pyridazine

pyridazine

432

C₄H₄N₂

Succinonitrile

c110612

433

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

434

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

435

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

436

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

437

C₅H₅N

E-2,4-pentadienenitrile

bdcn

438

C₅H₅N

Pyridine

pyridine

439

B₃N₃H₆

borazine

440

C₆H₆

Fulvene

fulvene

441

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

442

C₅H₇N

(E)-2-Pentenenitrile

c26294984

443

C₅H₇N

(E)-3-Pentenenitrile

c16529661

444

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

445

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

446

C₅H₇N

Cyclobutanecarbonitrile

c4426113

447

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

448

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

449

C₅H₉N

Pentanenitrile

c110598

450

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

451

C₅H₁₁N

Cyclopentanamine

cypentam

452

C₅H₁₁N

Piperidine

piper

453

C₄H₁₂N₂

1,2-Butanediamine

c4426486

454

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

455

Li₂CO₃

Lithium Carbonate

li2co3

456

C₂H₃NO₃

Oxamic acid

oxamic

457

C₄H₄O₂

2(5H)-Furanone

furanone

458

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

459

C₂H₄N₂O₂

Oxalamide

oxalamide

460

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

461

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

462

C₂H₄O₄

Formic acid dimer

fadimer

463

C₄H₅NO

3-Methylisoxazole

isox3m

464

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

465

C₄H₅NS

4-Methylthiazole

c693958

466

C₅H₆S

Thiophene, 2-methyl-

c554143

467

C₅H₆S

Thiophene, 3-methyl-

c616444

468

C₄H₆O₂

2,3-Butanedione

c431038

469

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

470

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

471

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

472

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

473

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

474

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

475

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

476

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

477

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

478

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

479

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

480

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

481

C₄H₇NO

2-Pyrrolidinone

c616455

482

C₄H₇NO

Methacrylamide

c79390

483

C₄H₇NO

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

c1120645

484

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

485

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

486

CH₃CH(NH₂)COOH

Alanine

alanine

487

CH₃NHCH₂COOH

Sarcosine

sarcosine

488

NH₂CH₂CH₂COOH

β–alanine

betaalanine

489

NH₂COOC₂H₅

Urethane

urethane

490

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

491

C₅H₈O

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

c1487156

492

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

493

NH₂CONHC₂H₅

Urea, ethyl-

c625525

494

C₄H₈O₂

1,3-Dioxane

dioxan13

495

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

496

C₄H₈O₂

1,4-Dioxane

dioxan14

497

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

498

C₄H₈OS

s-Ethyl thioacetate

c625605

499

C₃H₈O₃

1,2,3-Propanetriol

glycerin

500

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

501

C₄H₉NO

Butanamide

c541355

502

C₄H₉NO

Propanamide, 2-methyl-

c563837

503

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

504

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

505

C₅H₁₀O

2-Pentanone

mpk

506

C₅H₁₀O

Cyclopentanol

c96413

507

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

508

C₅H₁₀O

Pentanal

pal

509

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

510

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

511

C₅H₁₀S

Cyclopentanethiol

c1679078

512

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

513

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

514

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

515

C₄H₁₀O₂

1,3-Butanediol

budiol13

516

C₄H₁₀O₂

1,4-Butanediol

budiol14

517

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

518

C₄H₁₀OS

Diethyl sulfoxide

c70291

519

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

520

C₄H₁₁NO

Diethylhydroxylamine

c3710847

521

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

522

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

523

C₅H₁₂O

1-Pentanol

pentanol1

524

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

525

C₅H₁₂O

2-Pentanol

peol2

526

C₅H₁₂O

3-Pentanol

pentan3ol

527

C₅H₁₂O

Butane, 1-methoxy-

meobu

528

C₅H₁₂O

Propane, 1-ethoxy-

proet

529

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

530

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

531

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

532

C₅H₁₂S

1-Pentanethiol

c110667

533

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

534

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

535

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

536

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

537

C₅H₁₂S

Ethyl propyl sulfide

c4110503

538

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

539

C₅H₁₂S

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

c6163640

540

CF₃CN

Acetonitrile, trifluoro-

cf3cn

541

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

542

B₂F₄

Diboron tetrafluoride

b2f4

543

C₂F₄

Tetrafluoroethylene

c2f4

544

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

545

C₂FCl₃

fluorotrichloroethene

c2fcl3

546

C₂Cl₄

Tetrachloroethylene

c2cl4

547

PF₅

Phosphorus pentafluoride

pf5

548

PCl₅

Phosphorus pentachloride

pcl5

549

SbCl₅

Antimony pentachloride

sbcl5

550

BrF₅

bromine pentafluoride

brf5

551

ClF₅

chlorinepentafluoride

clf5

552

IF₅

pentafluoroiodine

if5

553

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

554

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

555

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

556

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

557

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

558

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

559

C₄H₈Cl₂

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

c2211678

560

C₄H₈Cl₂

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

c4028562

561

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

562

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

563

C₆H₅CH₂

benzyl radical

benzyl

564

C₆H₅CH₃

toluene

565

C₇H₈

cycloheptatriene

cht

566

C₇H₈

Norbornadiene

norbor

567

C₇H₈

Quadricyclane

qucy

568

C₇H₁₆

2-methylhexane

2mhex

569

C₇H₁₆

3-methylhexane

hex3m

570

C₇H₁₆

heptane

571

C₆H₇N

2-Methylpyridine

572

C₆H₅NH₂

aniline

573

N₂O₅

Dinitrogen pentoxide

n2o5

574

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

575

C₅H₄O₂

furfural

576

C₆H₅O

phenoxy radical

phenoxy

577

C₅H₅NO

2(1H)-Pyridinone

c72762006

578

C₅H₅NO

2(3H)-Pyridinone

c9000048

579

C₅H₅NO

2(5H)-Pyridinone

c9000037

580

C₅H₅NO

2-Pyridinol

c109104

581

C₅H₅NO

3(2H)-Pyridinone

c9000004

582

C₅H₅NO

3(4H)-Pyridinone

c9000026

583

C₅H₅NO

3(6H)-Pyridinone

c9000015

584

C₅H₅NO

3-Pyridinol

c109002

585

C₅H₅NO

4(1H)-Pryidinone

c9000060

586

C₅H₅NO

4(3H)-Pryidinone

c9000059

587

C₅H₅NO

4-Pyridinol

c626642

588

C₆H₅OH

phenol

589

C₆H₆O

2,4-Cyclohexadienone

c24599573

590

C₆H₅SH

Benzenethiol

phsh

591

C₄H₈O₂S

Sulfolane

sulfolane

592

CH(C₂H₃)₃

trivinyl methane

tvm

593

C₆H₁₀O

cyclohexanone

chexo

594

C₆H₁₂O

hexanal

c6h12o

595

F₂CCCF₂

tetrafluoroallene

pfa

596

CF₃COCl

trifluoroacetyl chloride

cf3cocl

597

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

598

CF₃CHCl₂

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

cf3chcl2

599

CHCl₂CClF₂

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

chcl2cclf2

600

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

601

C₆H₅F

Fluorobenzene

bzf

602

C₆H₅Cl

chlorobenzene

bzcl

603

C₆H₅Br

bromobenzene

bzbr

604

C₆H₅CCH

phenylacetylene

phac

605

C₆H₅CHCH₂

Styrene

styrene

606

C₈H₈

cubane

607

C₈H₈

cyclooctatetraene

cot

608

C₆H₅CH₂CH₃

Ethylbenzene

etbz

609

CH₃C₆H₄CH₃

meta-xylene

mxylene

610

CH₃C₆H₄CH₃

paraxylene

pxylene

611

C₈H₁₆

cyclooctane

cyclooct

612

C₈H₁₈

Octane

c8h18

613

C₆H₅CN

phenyl cyanide

phcn

614

C₄O₄^--

squarate dianion

c4o4--

615

S₈

Octasulfur

616

C₆H₄O₂

parabenzoquinone

pbq

617

C₄H₄N₂O₂

Uracil

uracil

618

C₆H₅OCH₃

Anisole

anisole

619

C₆H₁₂O₂

Methyl pivalate

c598981

620

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

621

CF₂ClCFCl₂

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

cf2clcfcl2

622

CF₃CCl₃

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

cf3ccl3

623

C₂F₆

hexafluoroethane

c2f6

624

IF₇

Iodine heptafluoride

if7

625

C₆H₄F₂

metadifluorobenzene

mdfb

626

C₆H₄F₂

orthodifluorobenzene

odfb

627

C₆H₄F₂

1,4-difluorobenzene

pdfb

628

C₉H₁₂

n-propyl benzene

prbz

629

C₈H₇N

Indole

indole

630

C₆H₅NO₂

Nitrobenzene

c6h5no2

631

C₁₀H₁₆

adamantane

632

C₃F₈

perfluoropropane

c3f8

633

Fe(CO)₅

Iron pentacarbonyl

ipc

634

Fe(C₅H₅)₂

ferrocene

fecp2

635

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

636

C₁₂H₈

Acenaphthylene

acenaph

637

C₁₂H₁₀

biphenyl

638

C₆F₆

hexafluorobenzene

c6f6

639

C₁₃H₁₀

Fluorene

fluorene

640

C₁₄H₁₀

Anthracene

anth

641

C₁₄H₁₀

Phenanthrene

phenanthrene

642

C₁₈H₁₂

Tetracene

tetracene

	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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