CCCBDB List of Species with completed calculations

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

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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	²S	K_h
23	Cu^-	Copper atom anion	¹S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH	sodium hydride	¹Σ	C_∞v
29	NaH^-	sodium hydride anion	²Σ	C_∞v
30	NaH⁺	sodium hydride cation	²Σ	C_∞v
31	KH	Potassium hydride	¹Σ	C_∞v
32	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	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	Sn	Tin atom
119	Sn⁺	Tin cation
120	CH	Methylidyne	²Π_1/2	C_∞v
121	CH	Methylidyne	⁴Σ^-	C_∞v
122	CH^-	methylidyne anion	³Σ	C_∞v
123	CH⁺	Methylidyne cation	¹Σ	C_∞v
124	SiH	Silylidyne	²Π	C_∞v
125	SiH^-	silicon monohydride anion	³Σ	C_∞v
126	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
127	GeH	germylidene	²Π	C_∞v
128	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
129	CH₂	Methylene	³B₁	C_2v
130	CH₂	Methylene	³Σ_G	D_∞h
131	CH₂	Methylene	¹A₁	C_2v
132	CH₂^-	methylene anion	²B₁	C_2v
133	CH₂⁺	methylene cation	²A₁	C_2v
134	CH₂⁺	methylene cation	²Π	D_∞h
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄	Methane	¹A₁	T_d
152	CH₄^-	Methane anion	²A₁	T_d
153	CH₄^-	Methane anion	²A₁	C_3v
154	CH₄⁺	Methane cation	²B₁	C_2v
155	CH₄⁺	Methane cation	²T₂	T_d
156	CH₄⁺	Methane cation	²B₂	D_2d
157	CHD₃	methane-d3	¹A₁	C_3v
158	SiH₂D₂	silane-d2
159	SiH₄	Silane	¹A₁	T_d
160	GeH₄	Germane	¹A₁	T_d
161	SnH₄	Stannane
162	SiH₅⁺	Silane, protonated
163	N	Nitrogen atom	⁴S	K_h
164	N	Nitrogen atom	²D	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	Sb	Antimony atom
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH^-	phosphorus monohydride anion	²Π	C_∞v
182	PH⁺	phosphorus monohydride cation	²Π	C_∞v
183	AsH	Arsenic monohydride	³Σ	C_∞v
184	AsH	Arsenic monohydride	¹Σ	C_∞v
185	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
186	SbH	Antimony monohydride
187	NH₂	Amino radical	²B₁	C_2v
188	NH₂^-	amino anion	¹A₁	C_2v
189	NH₂⁺	Amino cation	³B₁	C_2v
190	NH₂⁺	Amino cation	¹A₁	C_2v
191	PH₂^-	Phosphino anion	¹A₁	C_2v
192	PH₂⁺	Phosphino cation	¹A₁	C_2v
193	AsH₂	Arsenic dihydride	²A₁	C_2v
194	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
195	NH₃	Ammonia	¹A₁	C_3v
196	NH₃^-	Ammonia anion	²A₁	C_3v
197	NH₃⁺	ammonia cation	²A₂^"	D_3h
198	PH₃	Phosphine	¹A₁	C_3v
199	PH₃⁺	Phosphine cation	²A₁	C_3v
200	AsH₃	Arsine	¹A₁	C_3v
201	AsH₃⁺	Arsine cation	²A₁	C_3v
202	SbH₃	Stibine
203	AsH₄⁺	Arsonium
204	NH₄	Ammonium radical
205	NH₄⁺	ammonium cation	¹A₁	T_d
206	PH₄	Phosphoranyl radical
207	PH₄⁺	phosphonium cation
208	O	Oxygen atom	³S	K_h
209	O^-	Oxygen atom anion	²P	K_h
210	O⁺	Oxygen atom cation	⁴S	K_h
211	S	Sulfur atom	³P	K_h
212	S	Sulfur atom
213	S^-	Sulfur atom anion	²P	K_h
214	S⁺	Sulfur atom cation	⁴S	K_h
215	Se	Selenium atom	³P	K_h
216	Se^-	Selenium atom anion	²P	K_h
217	Se⁺	Selenium atom cation	⁴S	K_h
218	Te	Tellurium atom
219	Te⁺	Tellurium atom cation
220	OH	Hydroxyl radical	²Π	C_∞v
221	OH^-	hydroxide anion	¹Σ	C_∞v
222	OH⁺	hydoxyl cation	³Σ	C_∞v
223	OH⁺	hydoxyl cation	¹Σ	C_∞v
224	HS	Mercapto radical	²Π	C_∞v
225	HS^-	mercapto anion	¹Σ	C_∞v
226	HS⁺	sulfur monohydride cation	³Σ	C_∞v
227	CrH	Chromium hydride	⁶Σ	C_∞v
228	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
229	HSe	Selenium monohydride	²Π	C_∞v
230	HSe^-	selenium monohydride anion	¹Σ	C_∞v
231	HSe⁺	selenium monohydride cation	³Σ	C_∞v
232	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
233	TeH	Telluryl radical
234	H₂O	Water	¹A₁	C_2v
235	H₂O^-	water anion	²A₁	C_2v
236	H₂O^-	water anion	²A^'	C_s
237	H₂O⁺	water cation	²B₁	C_2v
238	HDO	Water-d1	¹A₁	C_2v
239	H₂S	Hydrogen sulfide	¹A₁	C_2v
240	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
241	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
242	H₂Se	Hydrogen selenide	¹A₁	C_2v
243	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
244	H₂Te	Hydrogen Telluride
245	H₃O⁺	hydronium cation	¹A₁	C_3v
246	H₃S⁺	Sulfonium cation	¹A₁	C_3v
247	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
248	F	Fluorine atom	²P	K_h
249	F^-	Fluorine atom anion	¹S	K_h
250	F⁺	Fluorine atom cation	³S	K_h
251	F⁺	Fluorine atom cation	¹D	K_h
252	Cl	Chlorine atom	²P	K_h
253	Cl^-	Chlorine atom anion	¹S	K_h
254	Cl⁺	Chlorine atom cation	³P	K_h
255	Cl⁺	Chlorine atom cation	¹D	K_h
256	Br	Bromine atom	²P	K_h
257	Br^-	Bromine atom anion	¹S	K_h
258	Br⁺	Bromine atom cation	³P	K_h
259	I	Iodine atom	²P	K_h
260	DF	Hydrofluoric acid-d	¹Σ	C_∞v
261	HF	Hydrogen fluoride	¹Σ	C_∞v
262	HF^-	hydrogen fluoride anion	²Σ	C_∞v
263	HF⁺	hydrogen fluoride cation	²Π	C_∞v
264	HCl	Hydrogen chloride	¹Σ	C_∞v
265	HCl^-	hydrogen chloride anion	²Σ	C_∞v
266	HCl⁺	hydrogen chloride cation	²Π	C_∞v
267	HBr	hydrogen bromide	¹Σ	C_∞v
268	HBr^-	hydrogen bromide anion	²Σ	C_∞v
269	HBr⁺	hydrogen bromide cation	²Π	C_∞v
270	HI	Hydrogen iodide	¹Σ	C_∞v
271	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
272	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
273	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
274	Ne	Neon atom	¹S	K_h
275	Ne	Neon atom
276	Ne^-	Neon atom anion	²S	K_h
277	Ne⁺	Neon atom cation	²P	K_h
278	Ar	Argon atom	¹S	K_h
279	Ar^-	Argon atom anion	²S	K_h
280	Ar⁺	Argon atom cation	²P	K_h
281	Kr	Krypton atom	¹S	K_h
282	Kr⁺	Krypton cation	²P	K_h
283	Xe	Xenon atom	¹S	K_h
284	HeLi⁺	Helium Lithium cation
285	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
286	ArH⁺	Argon hydride cation	¹Σ	C_∞v
287	KrH⁺	Protonated Krypton	¹Σ	C_∞v
288	XeH⁺	Xenon, protonated	¹Σ	C_∞v
289	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
290	Li₂	Lithium diatomic	¹Σ_g	D_∞v
291	NaLi	lithium sodium	¹Σ	C_∞v
292	NaLi⁺	lithium sodium cation	²Σ	C_∞v
293	LiK	Lithium Potassium	¹Σ	C_∞v
294	Na₂	Sodium diatomic	¹Σ_g	D_∞h
295	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
296	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
297	NaK	Sodium Potassium	¹Σ	C_∞v
298	NaK⁺	Sodium Potassium diatomic cation		1
299	K₂	Potassium diatomic	¹Σ_g	D_∞h
300	Cu₂	Copper diatomic	¹Σ_g	D_∞h
301	LiBe	Lithium Beryllium	²Σ	C_∞v
302	LiMg	Lithium magnesium	²Σ	C_∞v
303	NaBe	Sodium Beryllium	²Σ	C_∞v
304	NaMg	Sodium Magnesium	²Σ	C_∞v
305	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
306	Be₂	Beryllium diatomic	³Π_g	D_∞h
307	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
308	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
309	BeMg	Beryllium Magnesium	¹Σ	C_∞v
310	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
311	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
312	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
313	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
314	LiB	Lithium boride	³Π	C_∞v
315	LiAl	Lithium Aluminum
316	NaAl	Sodium aluminum	¹Σ	C_∞v
317	BeB	Beryllium monoboride	²Π	C_∞v
318	B₂	Boron diatomic	³Σ_g	D_∞h
319	B₂	Boron diatomic	¹Σ_g	D_∞h
320	B₂	Boron diatomic	⁵Σ_u	D_∞h
321	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
322	B₂⁺	Boron diatomic cation	²Π	D_∞h
323	BAl	Boron Aluminum	³Σ	C_∞v
324	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
325	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
326	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
327	BGa	Boron Gallium	³Σ	C_∞v
328	AlGa	Aluminum Gallium	³Σ	C_∞v
329	AlGa	Aluminum Gallium	¹Σ	C_∞v
330	Ga₂	Gallium diatomic	³P_iu
331	HBBH	Diborane(2)	³Σ_G	D_∞h
332	LiBH₄	Lithium borohydride	¹A₁	C_3v
333	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
334	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
335	B₂H₆	Diborane	¹A_g	D_2h
336	B₂H₆⁺	Diborane cation
337	Al₂H₆	dialane	¹A_G	D_2h
338	Ga₂H₆	digallane	¹A_G	D_2h
339	LiC	Lithium Carbide	⁴Σ	C_∞v
340	BeC	Beryllium Carbide	³Σ^-	C_∞v
341	BeC	Beryllium Carbide
342	CaC	Calcium monocarbide
343	BC	boron monocarbide	⁴Σ^-	C_∞v
344	BC	boron monocarbide	²Π	C_∞v
345	BC^-	boron monocarbide anion	³Π_u	C_∞v
346	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
347	BC⁺	boron monocarbide cation	¹Σ	C_∞v
348	AlC	Aluminum carbide	⁴Σ	C_∞v
349	BSi	Boron silicide	⁴Σ	C_∞v
350	BSi	Boron silicide	²Σ	C_∞v
351	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
352	C₂	Carbon diatomic	³Π_u	D_∞h
353	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
354	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
355	C₂⁺	carbon diatomic cation	²Π	D_∞h
356	SiC	silicon monocarbide	³Σ	C_∞v
357	SiC	silicon monocarbide	¹Σ	C_∞v
358	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
359	SiC⁺	silicon monocarbide cation	²Π	C_∞v
360	Si₂	Silicon diatomic	³Σ_g	D_∞h
361	Si₂	Silicon diatomic	¹Σ_g	D_∞h
362	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
363	Si₂⁺	silcon diatomic cation	²Π	D_∞h
364	GeC	Germanium monocarbide	¹Σ	C_∞v
365	GeC	Germanium monocarbide
366	SiGe	Silicon Germanium
367	Ge₂	Germanium diatomic	³Σ_g	D_∞h
368	C₂H	Ethynyl radical	²Σ	C_∞v
369	C₂H^-	Ethynyl anion	¹Σ	C_∞v
370	C₂H⁺	Ethynyl cation	³Π	C_∞v
371	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
372	ZnCH₂	Zinc methylene	³B₁	C_2v
373	ZnCH₂	Zinc methylene	¹A₁	C_2v
374	ZnCH₂	Zinc methylene	¹A^'	C_s
375	C₂H₂	Acetylene	¹Σ_g	D_∞h
376	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
377	C₂H₂⁺	acetylene cation
378	CCH₂	vinylidene	¹A₁	C_2v
379	CCH₂	vinylidene	³B₂	C_2v
380	H₂CC^-	vinylidene anion
381	HCCH^-	acetylene anion
382	HCCH^-	acetylene anion
383	Si₂H₂	disilyne
384	Si₂H₂	disilyne
385	Si₂H₂	disilyne
386	Si₂H₂	disilyne
387	CH₃Li	methyl lithium	¹A₁	C_3v
388	CuCH₃	monomethyl copper	¹A₁	C_3v
389	ZnCH₃	Zinc monomethyl	²A₁	C_3v
390	CH₂BH	methyleneborane	¹A₁	C_2v
391	C₂H₃	vinyl	²A^'	C_s
392	C₂H₃^-	vinyl anion	¹A^'	C_s
393	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
394	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
395	C₂H₄	Ethylene	¹A_g	D_2h
396	C₂H₄^-	Ethylene anion	²B_2g	D_2h
397	C₂H₄^-	Ethylene anion	²A_g	C_2h
398	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
399	C₂H₄⁺	Ethylene cation	²B₃	D₂
400	CH₃CH	methylmethylene	³A^"	C_s
401	CH₂SiH₂	silaethylene	¹A₁	C_2v
402	Si₂H₄	Disilene
403	Si₂H₄	Disilene
404	Si₂H₄	Disilene
405	CH₃BH₂	methylborane	¹A^'	C_s
406	C₂H₅	Ethyl radical	²A^'	C_s
407	C₂H₅^-	Ethyl anion	¹A^'	C_s
408	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
409	C₂H₆	Ethane	¹A_1g	D_3d
410	C₂H₆	Ethane	¹A₁^'	D_3h
411	C₂H₆⁺	ethane cation	²B_g	C_2h
412	C₂H₆⁺	ethane cation	²A_g	C_i
413	Si₂H₆	disilane	¹E_u	D_3d
414	GeH₃CH₃	methyl germane	¹A₁	C_3v
415	C₂H₇⁺	Ethane, protonated	¹A	C₂
416	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
417	LiN	Lithium Nitride	³Σ	C_∞v
418	LiN	Lithium Nitride	¹Σ	C_∞v
419	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
420	LiP	Lithium monophosphide
421	LiP	Lithium monophosphide
422	BeN	Beryllium mononitride	⁴Σ	C_∞v
423	BeN	Beryllium mononitride	²Π	C_∞v
424	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
425	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
426	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
427	MgN	Magnesium Nitride
428	MgN	Magnesium Nitride
429	BN^-	boron nitride anion	²Σ	C_∞v
430	AlN^-	aluminum mononitride anion	²Σ	C_∞v
431	AlN⁺	aluminum mononitride cation	²Π	C_∞v
432	BP	Boron monophosphide	³Π	C_∞v
433	BP	Boron monophosphide	¹Σ	C_∞v
434	AlP	Aluminum monophosphide	³Σ	C_∞v
435	AlP	Aluminum monophosphide	³Π	C_∞v
436	AlP	Aluminum monophosphide	¹Σ	C_∞v
437	GaN	Gallium mononitride	³Π	C_∞v
438	GaN	Gallium mononitride	¹Σ	C_∞v
439	GaP	Gallium monophosphide	³Σ	C_∞v
440	GaP	Gallium monophosphide	¹Σ	C_∞v
441	GaAs	Gallium arsenide	³Π
442	GaAs	Gallium arsenide	¹Σ
443	BN	boron nitride	³Π	C_∞v
444	BN	boron nitride	¹Σ	C_∞v
445	BN⁺	boron nitride cation	²Π	C_∞v
446	AlN	Aluminum nitride	³Π_i	C_∞v
447	CN	Cyano radical	²Σ	C_∞v
448	CN^-	cyanide anion	¹Σ	C_∞v
449	CN⁺	Cyano cation	¹Σ	C_∞v
450	CP^-	carbon monophosphide anion	¹Σ	C_∞v
451	CP⁺	carbon monophosphide cation	³Σ	C_∞v
452	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
453	SiN^-	silicon mononitride anion	¹Σ	C_∞v
454	SiN⁺	silicon mononitride cation	³Π	C_∞v
455	SiP	Silicon monophosphide	²Π	C_∞v
456	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
457	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
458	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
459	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
460	N₂	Nitrogen diatomic
461	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
462	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
463	PN	Phosphorus mononitride	¹Σ	C_∞v
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNB	hydrogen nitrogen boron	²Σ	C_∞v
473	HNC	hydrogen isocyanide	¹Σ	C_∞v
474	HCN	Hydrogen cyanide	¹Σ	C_∞v
475	HCN^-	Hydrogen cyanide anion	²A^'	C_s
476	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
477	HNC⁺	hydrogen isocyanide cation
478	HCP⁺	Phosphaethyne cation
479	NNH	Dinitrogen monohydride	²A^'	C_s
480	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
481	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
482	LiNH₂	lithium amide
483	HBNH	Boranimine	¹Σ	C_∞v
484	CNH₂	Aminomethylidyne radical	²B₂	C_2v
485	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
486	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
487	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
488	HCNH	methyleneazane	²A^'	CS cis
489	HCNH	methyleneazane	²A^'	CS trans
490	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
491	H₂NN	Isodiazene
492	N₂H₂	(E)-diazene	¹A_g	C_2h
493	N₂H₂	(Z)-Diazene	¹A₁	C_2v
494	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
495	CH₂NH	Methanimine	¹A^'	C_s
496	CH₂NH⁺	Methanimine cation
497	CHNH₂	aminomethylene
498	CHNH₂⁺	Aminocarbene cation
499	CH₂PH	Phosphaethene	¹A^'	C_s
500	BH₂NH₂	Boranamine

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

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

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

Tin atom

119

Sn⁺

Tin cation

120

Methylidyne

²Π_1/2

C_∞v

121

Methylidyne

⁴Σ^-

C_∞v

122

CH^-

methylidyne anion

³Σ

C_∞v

123

CH⁺

Methylidyne cation

¹Σ

C_∞v

124

SiH

Silylidyne

²Π

C_∞v

125

SiH^-

silicon monohydride anion

³Σ

C_∞v

126

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

127

GeH

germylidene

²Π

C_∞v

128

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

129

CH₂

Methylene

³B₁

C_2v

130

CH₂

Methylene

³Σ_G

D_∞h

131

CH₂

Methylene

¹A₁

C_2v

132

CH₂^-

methylene anion

²B₁

C_2v

133

CH₂⁺

methylene cation

²A₁

C_2v

134

CH₂⁺

methylene cation

²Π

D_∞h

135

SiH₂

silicon dihydride

³B₁

C_2v

136

SiH₂^-

silicon dihydride anion

²B₁

C_2v

137

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

138

GeH₂

germylene

¹A₁

C_2v

139

GeH₂^-

germylene anion

²B₁

C_2v

140

CH₃

Methyl radical

²A₁

D_3h

141

CH₃^-

methyl anion

¹A₁

C_3v

142

CH₃⁺

methyl cation

¹A₁^'

D_3h

143

SiH₃

Silyl radical

²A₁

C_3v

144

SiH₃^-

Silyl anion

¹A₁

C_3v

145

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

146

GeH₃

Germyl radical

²A₁

C_3v

147

GeH₃⁺

germyl cation

¹A₁^'

D_3h

148

CD₄

methane-d4

¹A₁

T_d

149

CH₂D₂

methane-d2

¹A₁

C_2v

150

CH₃D

methane-d

¹A₁

C_3v

151

CH₄

Methane

¹A₁

T_d

152

CH₄^-

Methane anion

²A₁

T_d

153

CH₄^-

Methane anion

²A₁

C_3v

154

CH₄⁺

Methane cation

²B₁

C_2v

155

CH₄⁺

Methane cation

²T₂

T_d

156

CH₄⁺

Methane cation

²B₂

D_2d

157

CHD₃

methane-d3

¹A₁

C_3v

158

SiH₂D₂

silane-d2

159

SiH₄

Silane

¹A₁

T_d

160

GeH₄

Germane

¹A₁

T_d

161

SnH₄

Stannane

162

SiH₅⁺

Silane, protonated

163

Nitrogen atom

⁴S

K_h

164

Nitrogen atom

²D

K_h

165

N^-

Nitrogen atom anion

³S

K_h

166

N⁺

Nitrogen atom cation

³P

K_h

167

Phosphorus atom

⁴S

K_h

168

P^-

Phosphorus atom anion

³P

K_h

169

P⁺

Phosphorus atom cation

³P

K_h

170

Vanadium atom

⁴F

K_h

171

V⁺

Vanadium atom cation

⁵D

K_h

172

Arsenic atomic

⁴S

K_h

173

As^-

Arsenic anion

³P

K_h

174

As⁺

Arsenic cation

³P

K_h

175

Antimony atom

176

Imidogen

¹Σ⁺

C_∞v

177

NH^-

Imidogen anion

²Π

C_∞v

178

NH⁺

imidogen cation

²Π

C_∞v

179

phosphorus monohydride

³Σ^-

C_∞v

180

phosphorus monohydride

¹Δ

C_∞v

181

PH^-

phosphorus monohydride anion

²Π

C_∞v

182

PH⁺

phosphorus monohydride cation

²Π

C_∞v

183

AsH

Arsenic monohydride

³Σ

C_∞v

184

AsH

Arsenic monohydride

¹Σ

C_∞v

185

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

186

SbH

Antimony monohydride

187

NH₂

Amino radical

²B₁

C_2v

188

NH₂^-

amino anion

¹A₁

C_2v

189

NH₂⁺

Amino cation

³B₁

C_2v

190

NH₂⁺

Amino cation

¹A₁

C_2v

191

PH₂^-

Phosphino anion

¹A₁

C_2v

192

PH₂⁺

Phosphino cation

¹A₁

C_2v

193

AsH₂

Arsenic dihydride

²A₁

C_2v

194

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

195

NH₃

Ammonia

¹A₁

C_3v

196

NH₃^-

Ammonia anion

²A₁

C_3v

197

NH₃⁺

ammonia cation

²A₂^"

D_3h

198

PH₃

Phosphine

¹A₁

C_3v

199

PH₃⁺

Phosphine cation

²A₁

C_3v

200

AsH₃

Arsine

¹A₁

C_3v

201

AsH₃⁺

Arsine cation

²A₁

C_3v

202

SbH₃

Stibine

203

AsH₄⁺

Arsonium

204

NH₄

Ammonium radical

205

NH₄⁺

ammonium cation

¹A₁

T_d

206

PH₄

Phosphoranyl radical

207

PH₄⁺

phosphonium cation

208

Oxygen atom

³S

K_h

209

O^-

Oxygen atom anion

²P

K_h

210

O⁺

Oxygen atom cation

⁴S

K_h

211

Sulfur atom

³P

K_h

212

Sulfur atom

213

S^-

Sulfur atom anion

²P

K_h

214

S⁺

Sulfur atom cation

⁴S

K_h

215

Selenium atom

³P

K_h

216

Se^-

Selenium atom anion

²P

K_h

217

Se⁺

Selenium atom cation

⁴S

K_h

218

Tellurium atom

219

Te⁺

Tellurium atom cation

220

Hydroxyl radical

²Π

C_∞v

221

OH^-

hydroxide anion

¹Σ

C_∞v

222

OH⁺

hydoxyl cation

³Σ

C_∞v

223

OH⁺

hydoxyl cation

¹Σ

C_∞v

224

Mercapto radical

²Π

C_∞v

225

HS^-

mercapto anion

¹Σ

C_∞v

226

HS⁺

sulfur monohydride cation

³Σ

C_∞v

227

CrH

Chromium hydride

⁶Σ

C_∞v

228

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

229

HSe

Selenium monohydride

²Π

C_∞v

230

HSe^-

selenium monohydride anion

¹Σ

C_∞v

231

HSe⁺

selenium monohydride cation

³Σ

C_∞v

232

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

233

TeH

Telluryl radical

234

H₂O

Water

¹A₁

C_2v

235

H₂O^-

water anion

²A₁

C_2v

236

H₂O^-

water anion

²A^'

C_s

237

H₂O⁺

water cation

²B₁

C_2v

238

HDO

Water-d1

¹A₁

C_2v

239

H₂S

Hydrogen sulfide

¹A₁

C_2v

240

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

241

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

242

H₂Se

Hydrogen selenide

¹A₁

C_2v

243

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

244

H₂Te

Hydrogen Telluride

245

H₃O⁺

hydronium cation

¹A₁

C_3v

246

H₃S⁺

Sulfonium cation

¹A₁

C_3v

247

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

248

Fluorine atom

²P

K_h

249

F^-

Fluorine atom anion

¹S

K_h

250

F⁺

Fluorine atom cation

³S

K_h

251

F⁺

Fluorine atom cation

¹D

K_h

252

Chlorine atom

²P

K_h

253

Cl^-

Chlorine atom anion

¹S

K_h

254

Cl⁺

Chlorine atom cation

³P

K_h

255

Cl⁺

Chlorine atom cation

¹D

K_h

256

Bromine atom

²P

K_h

257

Br^-

Bromine atom anion

¹S

K_h

258

Br⁺

Bromine atom cation

³P

K_h

259

Iodine atom

²P

K_h

260

Hydrofluoric acid-d

¹Σ

C_∞v

261

Hydrogen fluoride

¹Σ

C_∞v

262

HF^-

hydrogen fluoride anion

²Σ

C_∞v

263

HF⁺

hydrogen fluoride cation

²Π

C_∞v

264

HCl

Hydrogen chloride

¹Σ

C_∞v

265

HCl^-

hydrogen chloride anion

²Σ

C_∞v

266

HCl⁺

hydrogen chloride cation

²Π

C_∞v

267

HBr

hydrogen bromide

¹Σ

C_∞v

268

HBr^-

hydrogen bromide anion

²Σ

C_∞v

269

HBr⁺

hydrogen bromide cation

²Π

C_∞v

270

Hydrogen iodide

¹Σ

C_∞v

271

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

272

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

273

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

274

Neon atom

¹S

K_h

275

Neon atom

276

Ne^-

Neon atom anion

²S

K_h

277

Ne⁺

Neon atom cation

²P

K_h

278

Argon atom

¹S

K_h

279

Ar^-

Argon atom anion

²S

K_h

280

Ar⁺

Argon atom cation

²P

K_h

281

Krypton atom

¹S

K_h

282

Kr⁺

Krypton cation

²P

K_h

283

Xenon atom

¹S

K_h

284

HeLi⁺

Helium Lithium cation

285

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

286

ArH⁺

Argon hydride cation

¹Σ

C_∞v

287

KrH⁺

Protonated Krypton

¹Σ

C_∞v

288

XeH⁺

Xenon, protonated

¹Σ

C_∞v

289

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

290

Li₂

Lithium diatomic

¹Σ_g

D_∞v

291

NaLi

lithium sodium

¹Σ

C_∞v

292

NaLi⁺

lithium sodium cation

²Σ

C_∞v

293

LiK

Lithium Potassium

¹Σ

C_∞v

294

Na₂

Sodium diatomic

¹Σ_g

D_∞h

295

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

296

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

297

NaK

Sodium Potassium

¹Σ

C_∞v

298

NaK⁺

Sodium Potassium diatomic cation

299

K₂

Potassium diatomic

¹Σ_g

D_∞h

300

Cu₂

Copper diatomic

¹Σ_g

D_∞h

301

LiBe

Lithium Beryllium

²Σ

C_∞v

302

LiMg

Lithium magnesium

²Σ

C_∞v

303

NaBe

Sodium Beryllium

²Σ

C_∞v

304

NaMg

Sodium Magnesium

²Σ

C_∞v

305

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

306

Be₂

Beryllium diatomic

³Π_g

D_∞h

307

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

308

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

309

BeMg

Beryllium Magnesium

¹Σ

C_∞v

310

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

311

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

312

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

313

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

314

LiB

Lithium boride

³Π

C_∞v

315

LiAl

Lithium Aluminum

316

NaAl

Sodium aluminum

¹Σ

C_∞v

317

BeB

Beryllium monoboride

²Π

C_∞v

318

B₂

Boron diatomic

³Σ_g

D_∞h

319

B₂

Boron diatomic

¹Σ_g

D_∞h

320

B₂

Boron diatomic

⁵Σ_u

D_∞h

321

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

322

B₂⁺

Boron diatomic cation

²Π

D_∞h

323

BAl

Boron Aluminum

³Σ

C_∞v

324

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

325

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

326

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

327

BGa

Boron Gallium

³Σ

C_∞v

328

AlGa

Aluminum Gallium

³Σ

C_∞v

329

AlGa

Aluminum Gallium

¹Σ

C_∞v

330

Ga₂

Gallium diatomic

³P_iu

331

HBBH

Diborane(2)

³Σ_G

D_∞h

332

LiBH₄

Lithium borohydride

¹A₁

C_3v

333

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

334

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

335

B₂H₆

Diborane

¹A_g

D_2h

336

B₂H₆⁺

Diborane cation

337

Al₂H₆

dialane

¹A_G

D_2h

338

Ga₂H₆

digallane

¹A_G

D_2h

339

LiC

Lithium Carbide

⁴Σ

C_∞v

340

BeC

Beryllium Carbide

³Σ^-

C_∞v

341

BeC

Beryllium Carbide

342

CaC

Calcium monocarbide

343

boron monocarbide

⁴Σ^-

C_∞v

344

boron monocarbide

²Π

C_∞v

345

BC^-

boron monocarbide anion

³Π_u

C_∞v

346

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

347

BC⁺

boron monocarbide cation

¹Σ

C_∞v

348

AlC

Aluminum carbide

⁴Σ

C_∞v

349

BSi

Boron silicide

⁴Σ

C_∞v

350

BSi

Boron silicide

²Σ

C_∞v

351

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

352

C₂

Carbon diatomic

³Π_u

D_∞h

353

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

354

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

355

C₂⁺

carbon diatomic cation

²Π

D_∞h

356

SiC

silicon monocarbide

³Σ

C_∞v

357

SiC

silicon monocarbide

¹Σ

C_∞v

358

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

359

SiC⁺

silicon monocarbide cation

²Π

C_∞v

360

Si₂

Silicon diatomic

³Σ_g

D_∞h

361

Si₂

Silicon diatomic

¹Σ_g

D_∞h

362

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

363

Si₂⁺

silcon diatomic cation

²Π

D_∞h

364

GeC

Germanium monocarbide

¹Σ

C_∞v

365

GeC

Germanium monocarbide

366

SiGe

Silicon Germanium

367

Ge₂

Germanium diatomic

³Σ_g

D_∞h

368

C₂H

Ethynyl radical

²Σ

C_∞v

369

C₂H^-

Ethynyl anion

¹Σ

C_∞v

370

C₂H⁺

Ethynyl cation

³Π

C_∞v

371

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

372

ZnCH₂

Zinc methylene

³B₁

C_2v

373

ZnCH₂

Zinc methylene

¹A₁

C_2v

374

ZnCH₂

Zinc methylene

¹A^'

C_s

375

C₂H₂

Acetylene

¹Σ_g

D_∞h

376

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

377

C₂H₂⁺

acetylene cation

378

CCH₂

vinylidene

¹A₁

C_2v

379

CCH₂

vinylidene

³B₂

C_2v

380

H₂CC^-

vinylidene anion

381

HCCH^-

acetylene anion

382

HCCH^-

acetylene anion

383

Si₂H₂

disilyne

384

Si₂H₂

disilyne

385

Si₂H₂

disilyne

386

Si₂H₂

disilyne

387

CH₃Li

methyl lithium

¹A₁

C_3v

388

CuCH₃

monomethyl copper

¹A₁

C_3v

389

ZnCH₃

Zinc monomethyl

²A₁

C_3v

390

CH₂BH

methyleneborane

¹A₁

C_2v

391

C₂H₃

vinyl

²A^'

C_s

392

C₂H₃^-

vinyl anion

¹A^'

C_s

393

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

394

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

395

C₂H₄

Ethylene

¹A_g

D_2h

396

C₂H₄^-

Ethylene anion

²B_2g

D_2h

397

C₂H₄^-

Ethylene anion

²A_g

C_2h

398

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

399

C₂H₄⁺

Ethylene cation

²B₃

D₂

400

CH₃CH

methylmethylene

³A^"

C_s

401

CH₂SiH₂

silaethylene

¹A₁

C_2v

402

Si₂H₄

Disilene

403

Si₂H₄

Disilene

404

Si₂H₄

Disilene

405

CH₃BH₂

methylborane

¹A^'

C_s

406

C₂H₅

Ethyl radical

²A^'

C_s

407

C₂H₅^-

Ethyl anion

¹A^'

C_s

408

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

409

C₂H₆

Ethane

¹A_1g

D_3d

410

C₂H₆

Ethane

¹A₁^'

D_3h

411

C₂H₆⁺

ethane cation

²B_g

C_2h

412

C₂H₆⁺

ethane cation

²A_g

C_i

413

Si₂H₆

disilane

¹E_u

D_3d

414

GeH₃CH₃

methyl germane

¹A₁

C_3v

415

C₂H₇⁺

Ethane, protonated

¹A

C₂

416

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

417

LiN

Lithium Nitride

³Σ

C_∞v

418

LiN

Lithium Nitride

¹Σ

C_∞v

419

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

420

LiP

Lithium monophosphide

421

LiP

Lithium monophosphide

422

BeN

Beryllium mononitride

⁴Σ

C_∞v

423

BeN

Beryllium mononitride

²Π

C_∞v

424

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

425

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

426

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

427

MgN

Magnesium Nitride

428

MgN

Magnesium Nitride

429

BN^-

boron nitride anion

²Σ

C_∞v

430

AlN^-

aluminum mononitride anion

²Σ

C_∞v

431

AlN⁺

aluminum mononitride cation

²Π

C_∞v

432

Boron monophosphide

³Π

C_∞v

433

Boron monophosphide

¹Σ

C_∞v

434

AlP

Aluminum monophosphide

³Σ

C_∞v

435

AlP

Aluminum monophosphide

³Π

C_∞v

436

AlP

Aluminum monophosphide

¹Σ

C_∞v

437

GaN

Gallium mononitride

³Π

C_∞v

438

GaN

Gallium mononitride

¹Σ

C_∞v

439

GaP

Gallium monophosphide

³Σ

C_∞v

440

GaP

Gallium monophosphide

¹Σ

C_∞v

441

GaAs

Gallium arsenide

³Π

442

GaAs

Gallium arsenide

¹Σ

443

boron nitride

³Π

C_∞v

444

boron nitride

¹Σ

C_∞v

445

BN⁺

boron nitride cation

²Π

C_∞v

446

AlN

Aluminum nitride

³Π_i

C_∞v

447

Cyano radical

²Σ

C_∞v

448

CN^-

cyanide anion

¹Σ

C_∞v

449

CN⁺

Cyano cation

¹Σ

C_∞v

450

CP^-

carbon monophosphide anion

¹Σ

C_∞v

451

CP⁺

carbon monophosphide cation

³Σ

C_∞v

452

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

453

SiN^-

silicon mononitride anion

¹Σ

C_∞v

454

SiN⁺

silicon mononitride cation

³Π

C_∞v

455

SiP

Silicon monophosphide

²Π

C_∞v

456

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

457

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

458

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

459

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

460

N₂

Nitrogen diatomic

461

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

462

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

463

Phosphorus mononitride

¹Σ

C_∞v

464

PN^-

phosphorus nitride anion

²Π

C_∞v

465

PN⁺

phosphorus nitride cation

²Π

C_∞v

466

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

467

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

468

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

469

AsN

Arsenic mononitride

¹Σ

C_∞v

470

AsP

Arsenic monophosphide

¹Σ

C_∞v

471

As₂

Arsenic diatomic

¹Σ_g

D_∞h

472

HNB

hydrogen nitrogen boron

²Σ

C_∞v

473

HNC

hydrogen isocyanide

¹Σ

C_∞v

474

HCN

Hydrogen cyanide

¹Σ

C_∞v

475

HCN^-

Hydrogen cyanide anion

²A^'

C_s

476

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

477

HNC⁺

hydrogen isocyanide cation

478

HCP⁺

Phosphaethyne cation

479

NNH

Dinitrogen monohydride

²A^'

C_s

480

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

481

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

482

LiNH₂

lithium amide

483

HBNH

Boranimine

¹Σ

C_∞v

484

CNH₂

Aminomethylidyne radical

²B₂

C_2v

485

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

486

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

487

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

488

HCNH

methyleneazane

²A^'

CS cis

489

HCNH

methyleneazane

²A^'

CS trans

490

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

491

H₂NN

Isodiazene

492

N₂H₂

(E)-diazene

¹A_g

C_2h

493

N₂H₂

(Z)-Diazene

¹A₁

C_2v

494

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

495

CH₂NH

Methanimine

¹A^'

C_s

496

CH₂NH⁺

Methanimine cation

497

CHNH₂

aminomethylene

498

CHNH₂⁺

Aminocarbene cation

499

CH₂PH

Phosphaethene

¹A^'

C_s

500

BH₂NH₂

Boranamine

501

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

502

N₂H₄

Hydrazine

¹A

C₂

503

N₂H₄⁺

hydrazine cation

²A_G

C_2h

504

CH₃NH₂

methyl amine

¹A^'

C_s

505

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

506

SiH₃NH₂

Silane, amino

507

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

508

BH₃PH₃

borane phosphine

509

BH₃NH₃

borane ammonia

¹A₁

C_3v

510

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

511

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

512

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

513

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

514

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

515

N₂H₇⁺

ammonia ammonium dimer

516

LiO

lithium oxide

²Σ

C_∞v

517

LiO^-

lithium oxide anion

¹Σ

C_∞v

518

LiO^-

lithium oxide anion

³Σ

C_∞v

519

LiO⁺

lithium oxide cation

³Σ

C_∞v

520

LiO⁺

lithium oxide cation

¹Σ

C_∞v

521

LiS

Lithium monosulfide

²Π

C_∞v

522

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

523

NaO

sodium monoxide

²Σ

C_∞v

524

NaO^-

sodium oxide anion

¹Σ

C_∞v

525

NaO⁺

sodium oxide cation

³Σ

C_∞v

526

Potassium monoxide

²Σ

C_∞v

527

KO⁺

Potassium monoxide cation

³Σ

C_∞v

528

NaS

Sodium sulfide

²Π

C_∞v

529

CuO

Copper Monoxide

²Π

C_∞v

530

LiSe

Lithium monoselenide

531

BeO

beryllium oxide

¹Σ

C_∞v

532

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

533

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

534

MgO^-

magnesium oxide anion

²Σ

C_∞v

535

MgO⁺

magnesium oxide cation

²Π

C_∞v

536

CaO

Calcium monoxide

¹Σ

C_∞v

537

MgS^-

magnesium sulfide anion

²Σ

C_∞v

538

MgS⁺

magnesium sulfide cation

²Π

C_∞v

539

CaS

Calcium sulfide

¹Σ

C_∞v

540

ZnO

zinc monoxide

¹Σ

C_∞v

541

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

542

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

543

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

544

boron monoxide

²Σ

C_∞v

545

BO^-

boron monoxide anion

¹Σ

C_∞v

546

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

547

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

548

BS^-

boron monosulfide anion

¹Σ

C_∞v

549

BS⁺

boron monosulfide cation

¹Σ

C_∞v

550

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

551

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

552

ScO

Scandium monoxide

²Σ

C_∞v

553

GaO

Gallium monoxide

²Σ

C_∞v

554

GaS

Gallium monosulfide

555

BO⁺

boron monoxide cation

¹Σ

C_∞v

556

Carbon monoxide

¹Σ

C_∞v

557

Carbon monoxide

³Π

C_∞v

558

CO^-

carbon monoxide anion

²Π

C_∞v

559

CO⁺

carbon monoxide cation

²Σ

C_∞v

560

carbon monosulfide

¹Σ

C_∞v

561

CS^-

carbon monosulfide anion

²Π

C_∞v

562

CS⁺

carbon monosulfide cation

²Σ

C_∞v

563

SiO

Silicon monoxide

¹Σ

C_∞v

564

SiO⁺

silicon monoxide cation

²Σ

C_∞v

565

SiS

silicon monosulfide

¹Σ

C_∞v

566

SiS^-

silicon monosulfide anion

²Π

C_∞v

567

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

568

TiO

Titanium monoxide

³Δ

C_∞v

569

CSe

Carbon monoselenide

¹Σ

C_∞v

570

CSe^-

Carbon monoselenide anion

²Π

C_∞v

571

GeO

Germanium monoxide

¹Σ

C_∞v

572

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

573

GeS

Germanium monosulfide

¹Σ

C_∞v

574

SiSe

Silicon Monoselenide

575

SiSe⁺

Silicon Monoselenide cation

576

GeSe

Germanium monoselenide

577

Nitric oxide

²Π

C_∞v

578

NO^-

nitric oxide anion

³Σ

C_∞v

579

NO^-

nitric oxide anion

¹Δ

C_∞v

580

NO⁺

nitric oxide cation

¹Σ

C_∞v

581

NS^-

nitrogen sulfide anion

³Σ

C_∞v

582

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

583

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

584

Phosphorus monoxide

²Π

C_∞v

585

PO^-

phosphorus monoxide anion

³Σ

C_∞v

586

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

587

phosphorus sulfide

²Σ

C_∞v

588

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

589

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

590

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

591

Vanadium monoxide

⁴Σ^-

592

AsO

Arsenic monoxide

²Π

C_∞v

593

NSe

Nitrogen monoselenide

²Π

C_∞v

594

AsS

Arsenic monosulfide

²Π

C_∞v

595

PSe

Phosphorus monoselenide

²Π

C_∞v

596

AsSe

Arsenic monoselenide

²Π

C_∞v

597

O₂

Oxygen diatomic

³Σ_g

D_∞h

598

O₂

Oxygen diatomic

¹Δ_g

D_∞h

599

O₂^-

oxygen diatomic anion

²Π

D_∞h

600

O₂^--

dioxygen dianion

601

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

602

Sulfur monoxide

³Σ

C_∞v

603

Sulfur monoxide

¹Σ

C_∞v

604

SO^-

sulfur monoxide anion

²Π

C_∞v

605

SO⁺

sulfur monoxide cation

²Π

C_∞v

606

S₂

Sulfur diatomic

³Σ_g

D_∞h

607

S₂

Sulfur diatomic

¹Σ

D_∞h

608

S₂^-

sulfur diatomic anion

²Π

D_∞h

609

S₂⁺

sulfur diatomic cation

²Π

D_∞h

610

SeO

Selenium monoxide

³Σ

C_∞v

611

SeO

Selenium monoxide

¹?

C_∞v

612

SeO^-

selenium monoxide anion

²Π

C_∞v

613

SeO⁺

selenium monoxide cation

²Π

C_∞v

614

SeS

Selenium monosulfide

³Σ

C_∞v

615

SeS^-

selenium monosulfide anion

²Π

C_∞v

616

SeS⁺

selenium monosulfide cation

²Π

C_∞v

617

TeO

Tellurium monoxide

618

Se₂

Selenium diatomic

³Σ_g

D_∞h

619

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

620

Se₂^-

selenium diatomic anion

²Π

D_∞h

621

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

622

Te₂

Tellurium diatomic

623

LiOH

lithium hydroxide

¹Σ

C_∞v

624

KOH

Potassium hydroxide

¹Σ

C_∞v

625

BeOH

beryllium monohydroxide

²A^'

C_s

626

BeOH

beryllium monohydroxide

²Σ

C_∞v

627

HBO

Boron hydride oxide

¹Σ

C_∞v

628

HBS

hydrogen boron sulfide

¹Σ

C_∞v

629

COH

Hydroxymethylidyne

630

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

631

HCO

Formyl radical

²A^'

C_s

632

HCO^-

formyl anion

¹A^'

C_s

633

HCO⁺

Formyl cation

¹Σ

C_∞v

634

HCS

Thioformyl radical

²A^'

C_s

635

HCS^-

Thioformyl anion

¹A^'

C_s

636

HCS⁺

Thioformyl cation

¹Σ

C_∞v

637

HNO

Nitrosyl hydride

¹A^'

C_s

638

HNO^-

Nitrosyl hydride anion

²A^"

C_s

639

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

640

NOH

Hydroxyimidogen

³A^"

C_s

641

NOH⁺

O-protonated nitric oxide

²A^'

C_s

642

HNS

Sulfur imide

¹A^'

C_s

643

HNS^-

Sulfur imide anion

²A

C_s

644

HO₂

Hydroperoxy radical

²A^"

C_s

645

HO₂^-

Hydroperoxy anion

¹A^'

C_s

646

HO₂⁺

Hydroperoxy cation

³A^"

C_s

647

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

648

HSO⁺

Sulfur Monoxide, S-protonated

649

SOH

Sulfur Hydroxide

650

SOH⁺

Sulfur Monoxide, protonated

651

HS₂

Thiosulfeno radical

²A^"

C_s

652

H₂CO

Formaldehyde

¹A₁

C_2v

653

H₂CO^-

formaldehyde anion

²A^'

C_s

654

H₂CO^-

formaldehyde anion

655

H₂CO⁺

formaldehyde cation

²B₂

C_2v

656

HOCH

hydroxycarbene

¹A^'

CS trans

657

HOCH

hydroxycarbene

¹A^'

CS cis

658

H₂CS

Thioformaldehyde

¹A₁

C_2v

659

H₂CS^-

thioformaldehyde anion

660

H₂CS^-

thioformaldehyde anion

661

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

662

H₂CSe

Selenoformaldehyde

663

H₂NO

nitroxide

²B₁

C_2v

664

H₂NO

nitroxide

²A^'

C_s

665

H₂O₂

Hydrogen peroxide

¹A

C₂

666

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

667

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

668

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

669

H₂OO

water oxide

670

HOSH

hydrogen thioperoxide

671

H₂S₂

Disulfane

¹A

C₂

672

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

673

H₂Se₂

hydrogen diselenide

674

CH₂OH

Hydroxymethyl radical

²A

C₁

675

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

676

CH₃O^-

methoxy anion

¹A₁

C_3v

677

CH₃O⁺

Methoxy cation

³A₁

C_3v

678

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

679

NH₂OH

hydroxylamine

¹A^'

C_s

680

NH₂OH⁺

Hydroxylamine cation

681

NH₃O

Ammonia Oxide

¹A₁

C_3v

682

H₂POH

Phosphinous acid

¹A₁^'

CS trans

683

H₂POH

Phosphinous acid

¹A₁^'

CS cis

684

H₃PO

Phosphine oxide

¹A₁

C_3v

685

NH₂SH

Thiohydroxylamine

686

NH₂SH

Thiohydroxylamine

687

NH₃S

sulfidoazane

688

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

689

CH₃OH

Methyl alcohol

¹A^'

C_s

690

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

691

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

692

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

693

CH₃OH⁺

Methyl alcohol cation

²A

C₁

694

CH₃SH

Methanethiol

¹A^'

C_s

695

CH₃SH⁺

Methanethiol cation

²A^"

C_s

696

SiH₃OH

silanol

697

NH₂OH₂⁺

protonated hydroxylamine

698

NH₃OH⁺

N-protonated hydroxylamine

699

H₂OH₂O

water dimer

¹A^'

C_s

700

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

701

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

702

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

703

LiF

lithium fluoride

¹Σ

C_∞v

704

LiCl

lithium chloride

¹Σ

C_∞v

705

LiCl^-

lithium chloride anion

²Σ

C_∞v

706

LiCl⁺

lithium chloride cation

²Π

C_∞v

707

NaF

sodium fluoride

¹Σ

C_∞v

708

NaF^-

sodium fluoride anion

²Σ

C_∞v

709

NaF⁺

sodium fluoride cation

²Σ

C_∞v

710

Potassium Fluoride

¹Σ

C_∞v

711

NaCl

Sodium Chloride

¹Σ

C_∞v

712

NaCl^-

sodium chloride anion

²Σ

C_∞v

713

NaCl⁺

sodium chloride cation

²Π

C_∞v

714

KCl

Potassium Chloride

¹Σ

C_∞v

715

CuF

Copper monofluoride

¹Σ

C_∞v

716

LiBr

Lithium Bromide

¹Σ

C_∞v

717

LiBr^-

lithium bromide anion

²Σ

C_∞v

718

LiBr⁺

lithium bromide cation

²Π

C_∞v

719

CuCl

Copper monochloride

¹Σ

C_∞v

720

NaBr^-

sodium bromide anion

²Σ

C_∞v

721

NaBr⁺

sodium bromide cation

²Π

C_∞v

722

KBr

Potassium Bromide

¹Σ

C_∞v

723

LiI

Lithium Iodide

724

NaI

Sodium Iodide

725

LiF^-

lithium fluoride anion

²Σ

C_∞v

726

LiF⁺

lithium fluoride cation

²Π

C_∞v

727

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

728

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

729

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

730

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

731

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

732

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

733

TiCl

Titanium Monochloride

⁴Σ

C_∞v

734

ZnF

Zinc monofluoride

²Σ

C_∞v

735

ZnCl

Zinc monochloride

²Σ

C_∞v

736

CaBr

Calcium monobromide

737

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

738

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

739

Boron monofluoride

¹Σ

C_∞v

740

BF^-

Boron monofluoride anion

²Π

C_∞v

741

BF⁺

Boron monofluoride cation

²Σ

C_∞v

742

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

743

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

744

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

745

BCl^-

boron monochloride anion

²Π

C_∞v

746

BCl⁺

boron monochloride cation

²Σ

C_∞v

747

AlCl

Aluminum monochloride

¹Σ

C_∞v

748

AlCl^-

aluminum monochloride anion

²Π

C_∞v

749

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

750

ScF

Scandium monofluoride

¹Σ

C_∞v

751

BBr

Boron monobromide

¹Σ

C_∞v

752

GaF

Gallium monofluoride

¹Σ

C_∞v

753

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

754

AlBr

Aluminum monobromide

755

GaCl

Gallium monochloride

¹Σ_G

C_∞v

756

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

757

AlI

Aluminum monoiodide

758

GaBr

Gallium monobromide

759

Fluoromethylidyne

²Π

C_∞v

760

CF^-

carbon monofluoride anion

³Σ

C_∞v

761

CF^-

carbon monofluoride anion

¹Σ

C_∞v

762

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

763

CCl^-

carbon monochloride anion

³Σ

C_∞v

764

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

765

SiF

silicon monofluoride

²Π

C_∞v

766

SiF^-

silicon monofluoride anion

³Σ

C_∞v

767

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

768

SiCl

Clorosilylidyne

²Π

C_∞v

769

SiCl^-

silicon monochloride anion

³Σ

C_∞v

770

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

771

CBr

Carbon monobromide

²Π

C_∞v

772

GeF

Germanium monofluoride

²Π

C_∞v

773

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

774

GeCl

Germanium monochloride

²Π

C_∞v

775

GeCl⁺

Germanium monochloride cation

776

SiBr

Silicon monobromide

²Π

C_∞v

777

SiBr⁺

Silicon monobromide cation

778

nitrogen fluoride

¹Σ

C_∞v

779

NF^-

nitrogen monofluorine anion

²Π

C_∞v

780

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

781

NCl

nitrogen monochloride

³Σ

C_∞v

782

NCl

nitrogen monochloride

¹Σ

C_∞v

783

NCl^-

nitrogen monochloride anion

²Π

C_∞v

784

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

785

phosphorus monofluoride

¹Δ

C_∞v

786

PF^-

phosphorus monofluoride anion

²Π

C_∞v

787

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

788

PCl

phosphorus chloride

¹Σ

C_∞v

789

PCl^-

phosphorus monochloride anion

²Π

C_∞v

790

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

791

AsF

Arsenic monofluoride

³Σ

C_∞v

792

AsF

Arsenic monofluoride

¹Δ

C_∞v

793

NBr

nitrogen monobromide

³Σ^-

C_∞v

794

AsCl

Arsenic monochloride

³Σ

C_∞v

795

PBr

Phosphorus monobromide

796

Oxygen monofluoride

²Π

C_∞v

797

FO^-

flourine oxide anion

¹Σ

C_∞v

798

FO⁺

fluorine monoxide cation

³Σ

C_∞v

799

ClO

Monochlorine monoxide

²Π

C_∞v

800

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

801

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

802

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

803

Monosulfur monofluoride

²Π

C_∞v

804

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

805

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

806

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

807

SCl

sulfur monochloride

²Π

C_∞v

808

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

809

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

810

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

811

BrO

Bromine monoxide

²Π

C_∞v

812

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

813

BrO⁺

Bromine monoxide cation

814

SeF

Selenium monofluoride

²Π

C_∞v

815

SBr

Sulfur monobromide radical

816

SBr⁺

Sulfur monobromide cation

817

SeCl

Selenium monochloride

²Π

C_∞v

818

SeBr

Selenium monobromide

819

BrCl

Bromine monochloride

¹Σ

C_∞v

820

F₂

Fluorine diatomic

¹Σ_g

D_∞h

821

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

822

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

823

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

824

ClF^-

clorine monofluoride anion

²Σ

C_∞v

825

ClF⁺

clorine monofluoride cation

²Π

C_∞v

826

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

827

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

828

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

829

BrF

Bromine monofluoride

¹Σ

C_∞v

830

BrF^-

bromine fluoride anion

²Σ

C_∞v

831

BrF⁺

bromine fluoride cation

²Π

C_∞v

832

BrCl^-

bromine chloride anion

²Σ

C_∞v

833

BrCl⁺

bromine chloride cation

²Π

C_∞v

834

Iodine monofluoride

¹Σ

C_∞v

835

Br₂

Bromine diatomic

¹Σ_g

D_∞h

836

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

837

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

838

ICl

Iodine monochloride

¹Σ

C_∞v

839

IBr

Iodine monobromide

¹Σ

C_∞v

840

I₂

Iodine diatomic

¹Σ_g

D_∞h

841

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

842

HCF

Fluoromethylene

¹A^'

C_s

843

HCF

Fluoromethylene

³A^"

C_s

844

HCCl

Chloromethylene

¹A^'

C_s

845

HCCl

Chloromethylene

³A^"

C_s

846

HSiF

fluorosilylene

847

HSiCl

Chlorosilylene

848

HSiBr

monobromosilylene

849

CHBr

bromomethylene

¹A^'

C_s

850

CHBr

bromomethylene

³A^"

C_s

851

HOF

Hypofluorous acid

¹A^'

C_s

852

HOCl

hypochlorous acid

¹A^'

C_s

853

HOCl⁺

hypochlorous acid cation

854

HOBr

Hypobromous acid

¹A^'

C_s

855

HOBr⁺

Hypobromous acid cation

²A^"

C_s

856

HOI

Hypoiodous acid

857

F₂H⁺

Fluorine, protonated

¹A^'

C_s

858

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

859

ClFH⁺

Chlorine fluoride, F-protonated

860

FClH⁺

Chlorine fluoride, Cl-protonated

861

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

862

CH₂Br

bromomethyl radical

²A^'

C_s

863

CH₂Br

bromomethyl radical

864

CH₂F

fluoromethyl radical

²A

C_s

865

CH₂F⁺

fluoromethyl cation

866

CH₂Cl⁺

chloromethyl cation

867

CH₂Cl

chloromethyl radical

²A^'

C_s

868

CH₂Cl

chloromethyl radical

²B₁

C_2v

869

NH₂F

monofluoroamine

¹A^'

C_s

870

NH₂Cl

chloramine

¹A^'

C_s

871

CH₃F⁺

methyl fluoride cation

872

CD₃F

methylfluoride-d3

¹A₁

C_3v

873

CH₃F

Methyl fluoride

¹A₁

C_3v

874

CD₃Cl

methyl chloride d3

¹A₁

C_3v

875

CH₃Cl

Methyl chloride

¹A₁

C_3v

876

SiH₃F

monofluorosilane

¹A₁

C_3v

877

SiH₃Cl

chlorosilane

¹A₁

C₁

878

CH₃Br

methyl bromide

¹A₁

C_3v

879

GeH₃F

monofluorogermane

880

GeH₃Cl

monochlorogermane

881

SiH₃Br

bromosilane

¹A₁

C_3v

882

CH₃I

methyl iodide

¹A₁

C_3v

883

SiH₃I

Silyl Iodide

884

NH₃Cl⁺

protonated monochloroammonia

885

CH₃ClH⁺

methyl chloride, protonated

886

NH₄Cl

Ammonium chloride

887

LiNe⁺

Lithium Neon cation

888

Ne₂

Neon diatomic

¹Σ_g

D_∞h

889

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

890

Ar₂

Argon diatomic

¹S_g

D_∞h

891

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

892

Li₃

Lithium trimer

²B₂

C_2v

893

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

894

C₃

carbon trimer

¹Σ_g

D_∞h

895

C₃

carbon trimer

¹A₁

C_2v

896

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

897

SiC₂

Silicon dicarbide

898

C₃H₃

cyclopropenyl radical

²A^'

C_s

899

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

900

C₃H₄

cyclopropene

¹A₁

C_2v

901

CH₂CCH₂

allene

¹A₁

D_2d

902

CH₃CCH

propyne

¹A^'

C_3v

903

C₃H₅

Allyl radical

²A₂

C_2v

904

C₃H₅

Allyl radical

²A^"

C_s

905

C₃H₅⁺

Allyl cation

¹A₁

C_2v

906

CH₃CHCH

1-propenyl radical

²A^'

C_s

907

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

908

C₃H₆

Cyclopropane

¹A₁^'

D_3h

909

CH₂CHCH₃

Propene

¹A^'

C_s

910

C₃H₇

n-Propyl radical

²A^"

C₁

911

C₃H₇⁺

cyclopropane, protonated

912

CH₃CHCH₃

Isopropyl radical

²A

C₂

913

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

914

C₃H₈

Propane

¹A₁

C_2v

915

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

916

Si₃H₈

trisilane

917

LiCN

lithium cyanide

¹Σ

C*V LiCN

918

LiCN

lithium cyanide

¹A^'

C_s

919

LiCN

lithium cyanide

¹Σ

C*V LiNC

920

NaCN

Sodium Cyanide

¹Σ

C_∞v

921

NaCN

Sodium Cyanide

¹A

C_s

922

NaCN

Sodium Cyanide

¹Σ

C_∞v

923

KCN

Potassium cyanide

¹Σ

C_∞v

924

KCN

Potassium cyanide

¹Σ

C_∞v

925

KCN

Potassium cyanide

¹A^'

C_s

926

ZnCN

Zinc monocyanide

²Σ

C_∞v

927

ZnNC

Zinc isocyanide

²Σ

C_∞v

928

AlCN

Aluminum monocyanide

929

AlNC

Aluminum isocyanide

930

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

931

CNN

Diazocarbene

932

NCN

Cyanoimidogen

³Σ_g

D_∞h

933

NCN

Cyanoimidogen

¹Σ_g

D_∞h

934

N₃

azide radical

²Π_g

D_∞h

935

N₃^-

azide anion

¹Σ_G

D_∞h

936

N₃⁺

azide cation

³Σ_g

D_∞h

937

N₃⁺

azide cation

³Σ

C_∞v

938

HCCN

cyanomethylene

³A^"

C_s

939

HCCN

cyanomethylene

³Σ

C_∞v

940

HCCN

cyanomethylene

941

HN₃

hydrogen azide

¹A^'

C_s

942

HN₃⁺

Hydrazoic acid cation

943

HNCNH

diiminomethane

¹A

C₂

944

CH₂N₂

diazirine

¹A₁

C_2v

945

NH₂CN

cyanamide

¹A₁

C_2v

946

HNNNH⁺

1,2-Triazadienium

947

NH₂NN⁺

hydrazoic acid, protonated

948

CH₃CN

Acetonitrile

¹A₁

C_3v

949

CH₃CN^-

acetonitrile anion

²E

C_3v

950

CH₃CN^-

acetonitrile anion

²A^'

C_s

951

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

952

CH₃NC

methyl isocyanide

¹A₁

C_3v

953

CHNCH₂

2H-Azirine

954

CHNHCH

1H-Azirine

955

H₂CCNH

Ethenimine

956

H₂CNCH

methyleneaminomethylene

957

HCCNH₂

Ethynamine

958

HCNCH₂⁺

2H-Azirine cation

959

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

960

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

961

NH₂CNH⁺

cyanamide, cn protonated

962

NH₃CN⁺

cyanamide, amine protonated

963

CH₂CHNH

vinylazine

²A^"

CS cis

964

CH₂CHNH

vinylazine

²A^"

CS trans

965

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

966

NHCHNH₂

aminomethanimine

¹A

C₁

967

CH₂CHNH₂

aminoethene

¹A

C₁

968

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

969

CH₃CHNH

ethanimine

¹A^'

CS NH up

970

CH₃CHNH

ethanimine

¹A^'

CS NH down

971

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

972

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

973

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

974

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

975

CH₃CH₂NH₂

Ethylamine

976

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

977

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

978

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

979

Li₂O

dilithium oxide

¹Σ_g

D_∞h

980

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

981

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

982

Li₂S

dilithium sulfide

¹A₁

C_2v

983

Na₂O

disodium monoxide

¹Σ_g

Linear

984

Na₂O

disodium monoxide

¹A₁

C_2v

985

Na₂S

Sodium sulfide

986

Na₂S

Sodium sulfide

987

LiO₂

Lithium dioxide

988

NaO₂

Sodium superoxide

989

CCO

Dicarbon monoxide

³Σ

C_∞v

990

CCO

Dicarbon monoxide

¹Π

C_∞v

991

CNO^-

fulminate

¹Σ

C_∞v

992

NCO

isocyanato radical

²Π

C_∞v

993

NCO^-

cyanate

¹Σ

C_∞v

994

SCN

thiocyanato radical

²Π

C_∞v

995

SCN^-

thiocyanide anion

¹Σ

C_∞v

996

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

997

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

998

N₂O

Nitrous oxide

¹Σ

C_∞v

999

N₂O^-

Nitrous oxide anion

²A^'

C_s

1000

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1001

NNS

Nitrogen sulfide

¹Σ

C_∞v

1002

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1003

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1004

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1005

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1006

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1007

OCS

Carbonyl sulfide

¹Σ

C_∞v

1008

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1009

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1010

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1011

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1012

TiO₂

Titanium dioxide

¹A₁

C_2v

1013

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1014

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1015

OCSe

Carbonyl selenide

¹Σ

C_∞v

1016

SCSe

Carbon sulfide selenide

1017

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1018

CSe₂

Carbon diselenide

¹A₁

D_∞h

1019

SCTe

Carbon sulfide Telluride

1020

NO₂

Nitrogen dioxide

²A₁

C_2v

1021

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1022

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1023

NSO

sulfinyl amidogen

1024

PO₂

Phosphorus dioxide

²A₁

C_2v

1025

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1026

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1027

SNO

Nitrogen oxide sulfide

1028

AsO₂

Aresenic dioxide

²A₁

C_2v

1029

O₃

Ozone

¹A₁

C_s

1030

O₃^-

Ozone anion

²B₁

C_2v

1031

O₃⁺

Ozone cation

²A₁

C_2v

1032

SO₂

Sulfur dioxide

¹A₁

C_2v

1033

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1034

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1035

SSO

Disulfur monoxide

¹A^'

C_s

1036

S₃

Sulfur trimer

¹A₁

C_2v

1037

S₃

Sulfur trimer

1038

S₃^-

Sulfur trimer anion

²B₁

C_2v

1039

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1040

SeO₂

Selenium dioxide

¹A₁

C_2v

1041

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1042

TeO₂

Tellurium Dioxide

1043

HCCO

ketenyl radical

²Π

C_∞v

1044

HCCO

ketenyl radical

²A^"

C_s

1045

HCNO

fulminic acid

¹Σ

C_∞v

1046

HCNO

fulminic acid

¹A^'

C_s

1047

HOCN

cyanic acid

¹A^'

C_s

1048

HNCS

Isothiocyanic acid

1049

HNCS

Isothiocyanic acid

1050

HSCN

thiocyanic acid

¹A^'

C_s

1051

HCO₂^-

formate anion

¹A₁

C_2v

1052

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1053

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1054

HCOO

formate neutral radical

²A^'

C_s

1055

HOCO

Hydrocarboxyl radical

¹A^'

cis

1056

HOCO

Hydrocarboxyl radical

¹A^'

trans

1057

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1058

HNO₂⁺

nitrous acid cation

²A^'

C_s

1059

O₃H⁺

protonated ozone

¹A^'

C_s

1060

O₃H⁺

protonated ozone

1061

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1062

C₂H₂O

Oxirene

¹A₁

C_2v

1063

CH₂CO

Ketene

¹A₁

C_2v

1064

CH₂CO⁺

Ketene cation

²B₁

C_2v

1065

CH₂CS

Thioketene

1066

Be(OH)₂

Beryllium hydroxide

1067

Be(OH)₂

Beryllium hydroxide

1068

Be(OH)₂

Beryllium hydroxide

1069

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1070

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1071

NH₂NO

Nitrosamide

¹A

C₁

1072

CH₂O₂

Dioxirane

¹A₁

C_2v

1073

H₂COO

Dioxymethyl radical

²A^'

C_s

1074

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1075

HCOOH

Formic acid

¹A^'

C_s

1076

HCOOH

Formic acid

1077

H₂O₃

Hydrogen trioxide

¹A

C₂

1078

HSSSH

trisulfane

¹A

C₂

1079

HSSSH

trisulfane

¹A^'

C_s

1080

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1081

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1082

BH₃CO

Borane carbonyl

¹A₁

C_3v

1083

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1084

CH₂CHO

Vinyloxy radical

²A^"

C_s

1085

CH₂COH⁺

ketene, protonated

1086

CH₃CO

Acetyl radical

²A^'

C_s

1087

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1088

CH₂NOH

formaldoxime

¹A^'

C_s

1089

CH₃NO

nitrosomethane

¹A^'

C_s

1090

CHONH₂

formamide

¹A^'

Planar

1091

CHONH₂

formamide

¹A

Non-Planar

1092

CNOH₃

1,2-oxaziridine

¹A

C₁

1093

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1094

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1095

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1096

CHSNH₂

thioformamide

1097

NHCHSH

Methanimidothioic acid

1098

CH₂OOH

CH2OOH radical

²A

C₁

1099

CH₃OO

methylperoxy radical

²A^"

C_s

1100

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1101

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1102

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1103

C₂H₄O⁺

ethylene oxide cation

1104

CH₂CHOH

ethenol

¹A^'

C_s

1105

CH₃CHO

Acetaldehyde

¹A^'

C_s

1106

CH₃CHO⁺

acetaldehyde cation

1107

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1108

C₂H₄S

Thiirane

¹A₁

C_2v

1109

CH₂CHSH

Ethenethiol

1110

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1111

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1112

NH₂CHOH⁺

Formamide, O-protonated

1113

CH₂(OH)₂

methanediol

¹A

C₂

1114

CH₃SSH

Hydrogen methyl disulfide

1115

HSCH₂SH

Methanedithiol

1116

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1117

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1118

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1119

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1120

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1121

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1122

CH₃OCH₂

methoxymethyl radical

²A

C₁

1123

NH₂CH₂OH

aminomethanol

1124

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1125

CH₃CH₂SH

ethanethiol

¹A

C₁

1126

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1127

CH₃SCH₃⁺

dimethyl sulfide cation

1128

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1129

CuF₂

Copper difluoride

²Π_g

D_∞h

1130

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1131

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1132

BrCN

Cyanogen bromide

¹Σ

C_∞v

1133

ICN

Cyanogen iodide

¹Σ

C_∞v

1134

FBO

Boron monofluoride monoxide

1135

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1136

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1137

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1138

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1139

BeBr₂

Beryllium bromide

1140

CaBr₂

Calcium dibromide

1141

FCO

Carbonyl fluoride

²A^'

C_s

1142

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1143

ClCO

carbonyl monochloride

²A^'

C_s

1144

BF₂

Boron difluoride radical

²A₁

C_2v

1145

FNO

Nitrosyl fluoride

¹A^'

C_s

1146

ClNO

Nitrosyl chloride

¹A^'

C_s

1147

FNS

Thionitrosyl fluoride

¹A^'

C_s

1148

FSN

Thiazyl fluoride

¹A^'

C_s

1149

OPCl

Phosphorus oxychloride

1150

BrNO

Nitrosyl bromide

¹A^'

C_s

1151

INO

Nitrosyl iodide

¹A^'

C_s

1152

CF₂

Difluoromethylene

¹A₁

D_∞h

1153

CF₂

Difluoromethylene

³B₁

C_2v

1154

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1155

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1156

CFCl

chlorofluoromethylene

¹A^'

C_s

1157

SiF₂

Silicon difluoride

¹A₁

C_2v

1158

SiF₂

Silicon difluoride

³B₁

C_2v

1159

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1160

CCl₂

dichloromethylene

¹A₁

C_2v

1161

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1162

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1163

GeF₂

Germanium difluoride

¹A₁

C_2v

1164

GeCl₂

Germanium dichloride

¹A₁

C_2v

1165

CBr₂

dibromomethylene

¹A₁

C_2v

1166

CBr₂

dibromomethylene

³B₁

C_2v

1167

FOO⁺

Fluorine dioxide cation

1168

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1169

OClO

Chlorine dioxide

²B₁

D_∞h

1170

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1171

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1172

ClSO

Sulfur chloride oxide

²A^"

C_s

1173

BrOO

Bromine dioxide

1174

OBrO

Bromine dioxide radical

²B₁

C_2v

1175

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1176

PF₂

Phosphorus difluoride

1177

PF₂⁺

Phosphorus difluoride cation

1178

FClO

chlorosyl fluoride

¹A^'

C_s

1179

ClOF

Chlorine hypofluorite

¹A^'

C_s

1180

SF₂

sulfur difluoride

¹A₁

C_2v

1181

SF₂^-

sulfur difluoride anion

²A^'

C_s

1182

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1183

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1184

SCl₂

Sulfur dichloride

¹A₁

C_2v

1185

SeF₂

Selenium difluoride

1186

BrOCl

Bromine hypochlorite

¹A^'

C_s

1187

SeCl₂

Selenium Dichloride

1188

SBr₂

Sulfur dibromide

1189

SeBr₂

Selenium dibromide

1190

BrOBr

Bromine oxide

¹A₁

C_2v

1191

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1192

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1193

Br₃^-

tribromide anion

1194

I₃^-

triiodide

1195

SFCl

Sulfur chloride fluoride

1196

HCCF

Fluoroacetylene

¹Σ

C_∞v

1197

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1198

HCCCl

Chloroacetylene

¹Σ

C_∞v

1199

HCCBr

bromoacetylene

¹Σ

C_∞v

1200

HFCO

formyl fluoride

¹A^'

C_s

1201

HFCO⁺

formyl fluoride cation

²A^'

C_s

1202

COHCl

Formyl chloride

¹A^'

C_s

1203

COHBr

Formyl bromide

¹A^'

C_s

1204

CHCl₂

dichloromethyl radical

²B₁

C_2v

1205

CHCl₂

dichloromethyl radical

²A^'

C_s

1206

CHF₂

difluoromethyl radical

²A

C_s

1207

CHF₂⁺

difluoromethyl cation

1208

CHFCl

Chlorofluoromethyl radical

1209

CHFCl⁺

Chlorofluoromethyl cation

1210

CHCl₂⁺

dichloromethyl cation

1211

CHBr₂

dibromomethyl radical

1212

HOClO

Chlorous acid

¹A

C₁

1213

NHF₂

difluoramine

1214

NHCl₂

dichloroamine

1215

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1216

CH₂FCl

fluorochloromethane

¹A^'

C_s

1217

SiH₂F₂

difluorosilane

1218

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1219

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1220

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1221

CH₂FI

fluoroiodomethane

1222

CH₂Br₂

dibromomethane

¹A₁

C_2v

1223

CH₂ClI

chloroiodomethane

1224

CH₂BrI

bromoiodomethane

1225

CH₂I₂

Diiodomethane

1226

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1227

CH₃MgBr

Methyl Magnesium Bromide

1228

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1229

C₂H₃I

Vinyl iodide

1230

CH₂FOH

fluoromethanol

1231

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1232

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1233

CHClCH₃

1-chloroethyl radical

²A

C₁

1234

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1235

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1236

XeF₂

Xenon difluoride

1237

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1238

C₄

Carbon tetramer

³Σ_g

D_∞h

1239

C₄

Carbon tetramer

1240

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1241

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1242

C₄H₂

Diacetylene

¹A_G

C_∞v

1243

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1244

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1245

C₄H₄

cyclobutadiene

¹A_g

D_2h

1246

C₄H₄

Tetrahedrane

1247

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1248

C₄H₆

1-Methylcyclopropene

¹A

C₁

1249

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1250

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1251

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1252

C₄H₈

methylcyclopropane

¹A^'

C_s

1253

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1254

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1255

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1256

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1257

Li₃N

trilithium nitride

¹A^'

D_3h

1258

Li₃N

trilithium nitride

¹A₁

C_3v

1259

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1260

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1261

As₄

Arsenic tetramer

¹A₁

T_d

1262

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1263

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1264

H₂CNCN

cyanamide, methylene

1265

HNCCNH

Ethenediimine

1266

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1267

CH₃N₃

methyl azide

¹A^'

C_s

1268

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1269

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1270

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1271

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1272

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1273

CH₅N₃

Guanidine

¹A

C₁

1274

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1275

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1276

H₂NCHCHNH₂

diaminoethylene

1277

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1278

CH₆N₃⁺

guanidinium

¹A₁

D₃

1279

CH₇N₃

triaminomethane

1280

C₄H₈

cyclobutane

¹A₁

D_2d

1281

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1282

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1283

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1284

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1285

N(SiH₃)₃

trisilylamine

1286

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1287

(CH₃)₃NH⁺

protonated trimethyl amine

1288

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1289

Na₂O₂

disodium dioxide

1290

K₂O₂

dipotassium dioxide

1291

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1292

ONNO

NO dimer

¹A_g

trans C2H

1293

ONNO

NO dimer

¹A₁

cis C2V

1294

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1295

CO₃^--

carbonate

¹A₁^'

D_3h

1296

CS₃^--

Carbonotrithioate

1297

NO₃^-

nitrate anion

¹A₁^'

D_3h

1298

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1299

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1300

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1301

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1302

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1303

SO₃^--

Sulfate dianion

1304

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1305

SeO₃

selenium trioxide

¹A₁^'

D_3h

1306

S₄

Sulfur tetramer

1307

S₄

Sulfur tetramer

1308

S₄

Sulfur tetramer

1309

TeO₃

Tellurium trioxide

1310

HCO₃^-

bicarbonate anion

1311

HNO₃

Nitric acid

¹A^'

C_s

1312

HSO₃

Hydroxysulfonyl radical

²A

C₁

1313

NH₂NO₂

nitramide

¹A^'

C_s

1314

C₃H₂O

Propadienal

1315

C₃H₂O

Propadienal

1316

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1317

H₂CO₃

Carbonic acid

¹A₁

C_2v

1318

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1319

H₂SO₃

Sulfurous acid

¹A^'

C_s

1320

CH₃NCO

methylisocyante

1321

HOCH₂CN

cyanomethanol

1322

CH₃COO^-

acetate anion

¹A^'

eclipsed

1323

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1324

NH₂COOH

Carbamic acid

¹A^'

C_s

1325

NH₂COOH

Carbamic acid

¹A

C₁

1326

H₃BO₃

Boric acid

¹A^'

C_3h

1327

H₃AlO₃

Aluminum hydroxide

1328

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1329

C₃H₄O

allenol

¹A^'

C_s

1330

CH₂CHCHO

Acrolein

¹A^'

C_s

1331

CH₂CHCHO

Acrolein

1332

NH₂CONH₂

Urea

¹A

C₂

1333

NH₂CONH₂

Urea

¹A^'

C_s

1334

NH₂CONH₂

Urea

¹A₁

C_2v

1335

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1336

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1337

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1338

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1339

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1340

CH₂C(OH)NH₂

1-amino vinyl alchohol

1341

CH₃C(OH)=NH

Ethaninidic acid

1342

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1343

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1344

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1345

CH₃CSNH₂

Ethanethioamide

1346

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1347

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1348

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1349

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1350

C₃H₅OH

Cyclopropanol

¹A

C₁

1351

C₃H₆O

2-Propen-1-ol

¹A

C₁

1352

C₃H₆O

Acetone enol

¹A^'

C_s

1353

C₃H₆O

Oxetane

¹A₁

C_2v

1354

C₃H₆O

Oxetane

¹A^'

C_s

1355

CH₃CH₂CHO

Propanal

¹A^'

C_s

1356

CH₃COCH₃^-

acetone anion

²A^'

C_s

1357

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1358

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1359

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1360

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1361

C₃H₇OH

1-Propanol

1362

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1363

Li₂F₂

Lithium fluoride dimer

1364

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1365

FNO₂

Nitryl fluoride

¹A₁

C_2v

1366

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1367

ClONO

chlorine nitrite

¹A^'

CS cis

1368

BrONO

Bromine nitrite

¹A^'

CS trans

1369

CF₂O

Carbonic difluoride

¹A₁

C_2v

1370

CF₂O⁺

Carbonic difluoride cation

1371

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1372

Cl₂CS

Thiophosgene

¹A₁

C_2v

1373

COBr₂

Carbonic dibromide

¹A₁

C_2v

1374

BF₃

Borane, trifluoro-

¹A^'

D_3h

1375

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1376

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1377

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1378

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1379

BF₃⁺

boron trifluoride cation

1380

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1381

BClF₂

Chlorodifluoroborane

1382

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1383

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1384

BCl₃⁺

Boron Trichloride cation

1385

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1386

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1387

BBr₃

Boron tribromide

¹A₁^'

D_3h

1388

ClO₃^-

chlorate anion

¹A₁

C_3v

1389

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1390

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1391

CF₂Cl

difluorochloromethyl radical

1392

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1393

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1394

CFCl₂

dichlorofluoromethyl radical

1395

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1396

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1397

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1398

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1399

CBr₃

tribromomethyl radical

1400

FOOF

Perfluoroperoxide

¹A

C₂

1401

ClO₂F

Chloryl fluoride

¹A^'

C_s

1402

F₂SO

Thionyl Fluoride

¹A^'

C_s

1403

ClOOCl

Dichlorine dioxide

¹A

C₂

1404

FSSF

Difluorodisulfane

¹A

C₂

1405

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1406

SOCl₂

thionyl chloride

¹A^'

C_s

1407

SSCl₂

Thiothionyl chloride

1408

SeOCl₂

selenium oxychloride

¹A^'

C_s

1409

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1410

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1411

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1412

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1413

NCl₃

nitrogen trichloride

¹A₁

C_3v

1414

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1415

SbF₃

Antimony Trifluoride

1416

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1417

SbCl₃

Antimony Trichloride

1418

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1419

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1420

NI₃

Nitrogen triiodide

1421

PI₃

Phosphorus triiodide

1422

SF₃

Sulfur trifluoride

²A^'

C_s

1423

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1424

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1425

BrF₃

Bromine trifluoride

¹A₁

C_2v

1426

IF₃

iodone trifluoride

1427

HClO₃

Chloric Acid

¹A^'

C_s

1428

HClO₃

Chloric Acid

¹A

C₁

1429

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1430

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1431

SiHF₃

trifluorosilane

1432

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1433

CDCl₃

trichloromethane-d

¹A₁

C_3v

1434

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1435

CHFClBr

fluorochlorobromomethane

¹A

C₁

1436

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1437

CHF₂I

difluoroiodomethane

1438

CHBr₂F

dibromofluoromethane

1439

CHFClI

fluorochloroiodomethane

1440

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1441

CHBr₃

bromoform

¹A₁

C_3v

1442

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1443

AsF₃H⁺

Arsenic trifluoride, protonated

1444

C₂H₂F₂

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

¹A_g

C_2h

1445

C₂H₂F₂

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

¹A₁

C_2v

1446

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1447

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1448

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1449

CHBrCHBr

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

1450

CHBrCHBr

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

1451

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1452

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1453

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1454

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1455

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1456

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1457

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1458

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1459

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1460

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1461

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1462

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1463

CH₂CHCH₂F

Allyl Fluoride

1464

CH₂CHCH₂F

Allyl Fluoride

1465

CH₃CHCHF

trans-1-Fluoro-1-propene

1466

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1467

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1468

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1469

CH₂FCH₂OH

2-fluoroethanol

1470

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1471

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1472

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1473

CH₂FCH₂CH₃

1-Fluoropropane

1474

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1475

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1476

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1477

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1478

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1479

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1480

B₅H₉

pentaborane9

1481

C₅H₄

pentatetraene

1482

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1483

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1484

C₅H₆

Propellane

¹A₁

D_3h

1485

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1486

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1487

C₅H₈

1,4-Pentadiene

¹A

C₂

1488

C₅H₈

1-pentyne

¹A^'

C_s

1489

C₅H₈

Bicyclo[1.1.1]pentane

1490

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1491

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1492

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1493

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1494

C₃H₂N₂

Malononitrile

¹A₁

C_s

1495

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1496

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1497

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1498

C₄H₄N

pyrrolide radical

²A₂

C_2v

1499

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1500

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1501

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1502

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1503

C₄H₅N

Pyrrole

¹A₁

C_2v

1504

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1505

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1506

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1507

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1508

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1509

C₄H₉N

Pyrrolidine

¹A^'

C_s

1510

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1511

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1512

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1513

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1514

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1515

B₂O₃

diboron trioxide

1516

B₂O₃

diboron trioxide

1517

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1518

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1519

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1520

PO₄^---

phosphate

¹A₁

T_d

1521

SO₄^--

sulfate

¹A₁

T_d

1522

HOONO₂

peroxy nitric acid

¹A

C₁

1523

HSO₄^-

bisulfate anion

¹A^'

C_s

1524

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1525

CHOCOOH

oxo acetic acid

¹A^'

C_s

1526

CHOOCHO

diformyl ether

1527

H₂SeO₄

Selenic acid

¹A

C₂

1528

C₃H₃NO

Isoxazole

¹A^'

C_s

1529

C₃H₃NO

Oxazole

¹A^'

C_s

1530

C₃H₃NS

Thiazole

1531

H₃PO₄

Phosphoric Acid

¹A

C₃

1532

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1533

C₄H₄Se

selenophene

1534

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1535

C₃H₄O₂

propanedial

¹A

C₁

1536

C₃H₄O₂

propenalol

¹A^'

C_s

1537

HOCHCCHOH

allenediol

¹A

C₂

1538

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1539

C₂H₄O₃

trioxolane124

¹A

C₂

1540

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1541

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1542

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1543

H₂NCH₂COOH

Glycine

¹A^'

C_s

1544

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1545

C₄H₆O

cis-2-butenal

¹A

C_s

1546

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1547

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1548

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1549

CH₂CHSCHCH₂

Divinyl sulfide

1550

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1551

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1552

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1553

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1554

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1555

C₃H₇NO

dimethylformamide

¹A^'

C_s

1556

C₄H₈O

Cyclobutanol

¹A^'

C₁

1557

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1558

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1559

C₄H₁₀O

1-Butanol

¹A^'

C_s

1560

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1561

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1562

C₄H₉SH

1-Butanethiol

1563

ClONO₂

Chlorine nitrate

¹A^'

C_s

1564

BrONO₂

Bromine nitrate

¹A^'

C_s

1565

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1566

ClO₄^-

perchlorate anion

¹A₁

T_d

1567

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1568

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1569

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1570

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1571

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1572

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1573

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1574

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1575

CBrCl₂F

bromodichlorofluoromethane

1576

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1577

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1578

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1579

CBr₂ClF

dibromochlorofluoromethane

1580

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1581

CCl₃I

trichloroiodomethane

1582

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1583

CFClBrI

fluorochlorobromoiodomethane

1584

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1585

CF₂I₂

difluorodiiodomethane

1586

CBr₄

Carbon tetrabromide

¹A₁

T_d

1587

CCl₂I₂

dichlorodiiodomethane

1588

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1589

GeBr₄

Germanium tetrabromide

1590

CI₄

tetraiodomethane

1591

SiI₄

silicon tetraiodide

1592

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1593

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1594

SeF₄

Selenium tetrafluoride

1595

SCl₄

Sulfur tetrachloride

1596

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1597

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1598

HClO₄

perchloric acid

¹A

C_s

1599

CF₃OH

trifluoromethanol

¹A^'

C_s

1600

CH₂ClCCCl

1,3-dichloropropyne

1601

CHCl₂CCH

3,3-dichloropropyne

1602

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1603

CHCl₂CHO

dichloroacetaldehyde

1604

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1605

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1606

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1607

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1608

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1609

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1610

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1611

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1612

CH₂FCH₂CH₂F

1,3-difluoropropane

1613

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1614

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1615

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1616

XeF₄

Xenon tetrafluoride

1617

C₂H₂N₂O

Furazan

1618

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1619

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1620

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1621

C₆H₄

Benzyne

¹A₁

C_2v

1622

C₆H₅^-

phenyl anion

¹A₁

C_2v

1623

C₆H₆

Prismane

1624

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1625

C₆H₆

Benzvalene

¹A₁

C_2v

1626

C₆H₆

Dewar Benzene

1627

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1628

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1629

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1630

C₆H₈

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

¹A^'

C_2h

1631

C₆H₈

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

¹A_g

D_2h

1632

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1633

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1634

C₆H₁₀

cyclohexene

¹A

C₂

1635

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1636

C₆H₁₂

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

¹A^'

C_s

1637

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1638

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1639

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1640

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1641

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1642

C₆H₁₂

Cyclohexane

¹A

twist boat

1643

C₆H₁₂

hex-1-ene

¹A^'

C_s

1644

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1645

N₃P₃

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

1646

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1647

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1648

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1649

B₃N₃H₆

borazine

¹A₁^'

D_3h

1650

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1651

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1652

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1653

C₅H₁₁N

Piperidine

¹A^'

NH axial

1654

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1655

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1656

C₃H₂O₃

vinylene carbonate

1657

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1658

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1659

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1660

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1661

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1662

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1663

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1664

C₅H₆O

2H-Pyran

1665

C₅H₆O

2-methylfuran

¹A^'

C_s

1666

C₅H₆O

3-Methylfuran

¹A^'

C_s

1667

C₅H₆O

Pentadienal

1668

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1669

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1670

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1671

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1672

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1673

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1674

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1675

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1676

C₃H₇ONO

Propyl nitrite

¹A

C₁

1677

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1678

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1679

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1680

C₅H₈O

Cyclopentanone

¹A

C₂

1681

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1682

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1683

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1684

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1685

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1686

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1687

C₅H₁₀O

Pentanal

¹A^'

C₁

1688

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1689

C₅H₁₂O

3-Pentanol

¹A

C₁

1690

C₄F₂

difluorobutadiyne

1691

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1692

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1693

C₂ClF₃

Ethene, chlorotrifluoro-

1694

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1695

CFClCClF

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

¹A_G

C_2h

1696

CFClCFCl

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

¹A₁

C_2v

1697

C₂Br₄

tetrabromoethene

1698

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1699

SiF₅^-

silicon pentafluoride anion

1700

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1701

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1702

SF₅

Sulfur pentafluoride

²A₁

C_4v

1703

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1704

BrF₅

bromine pentafluoride

¹A₁

C_4v

1705

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1706

IF₅

pentafluoroiodine

1707

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1708

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1709

CHFClCHClF

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

¹A_G

C_i

1710

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1711

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1712

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1713

CHFClCHFCl

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

¹A

C₂

1714

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1715

CHCl₂CHCl₂

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

1716

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1717

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1718

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1719

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1720

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1721

C₄H₈O₂

Butanoic acid

¹A

C₁

1722

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1723

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1724

C₇H₈

Norbornadiene

¹A₁

C_2v

1725

C₇H₁₂

Norbornane

¹A₁

C_2v

1726

C₇H₁₄

cycloheptane

¹A

C₂

1727

C₇H₁₆

2-methylhexane

¹A

C₁

1728

CH(CN)₃

tricyanomethane

1729

HN=C=C(CN)₂

Dicyanoketenimine

1730

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1731

C₆H₁₃N

cyclohexanamine

¹A

C₁

1732

C₆H₁₅N

triethylamine

¹A

C₃

1733

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1734

C₅H₄O₂

furfural

¹A^'

OCCO cis

1735

C₅H₄O₂

furfural

¹A^'

OCCO trans

1736

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1737

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1738

C₅H₈O₂

Acetylacetone

¹A

C₂

1739

C₇H₁₀

Norbornene

1740

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1741

C₆H₁₂O

Oxepane

1742

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1743

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1744

F₂CCCF₂

tetrafluoroallene

1745

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1746

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1747

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1748

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1749

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1750

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1751

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1752

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1753

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1754

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1755

C₆H₅Br

bromobenzene

¹A₁

C_2v

1756

C₈H₆

Calicene

¹A₁

C_2v

1757

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1758

C₈H₆

Pentalene

¹A_g

C_2h

1759

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1760

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1761

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1762

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1763

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1764

S₄N₄

Tetrasulfur tetranitride

1765

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1766

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1767

C₅H₉NO₂

Proline

¹A

C₁

1768

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1769

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1770

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1771

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1772

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1773

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1774

CF₂ClCF₂Cl

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

¹A_g

C_2h

1775

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1776

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1777

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1778

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1779

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1780

C₆H₄Cl₂

1,4-dichlorobenzene

1781

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1782

C₉H₈

Indene

¹A^'

C_s

1783

C₉H₈

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

¹A₁

D_2d

1784

C₉H₂₀

Nonane

¹A₁

C_2v

1785

C(CN)₄

tetracyanomethane

¹A₁

T_d

1786

C₅H₄N₄

purine

¹A

C_s

1787

C₈H₇N

Indole

¹A^'

C_s

1788

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1789

C₆H₅COOH

benzoic acid

¹A^'

C_s

1790

CH₃COC₆H₅

acetophenone

¹A

C₁

1791

C₃Cl₃N₃

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

¹A₁^'

D_3h

1792

C₃F₆

hexafluoropropene

1793

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1794

C₈H₁₈O

1-Octanol

1795

C₁₀H₈

Azulene

¹A₁

C_2v

1796

C₁₀H₈

naphthalene

¹A_g

D_2h

1797

C₁₀H₁₀

bullvalene

1798

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1799

C₁₀H₂₂

Decane

¹A_G

C_2h

1800

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1801

C₄F₆

perfluorobutadiene

¹A

C₂

1802

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1803

C₁₂H₈

biphenylene

¹A_g

D_2h

1804

C₁₂H₁₀

Heptalene

¹A

C₂

1805

S₂F₁₀

disulphur decafluoride

1806

C₁₄H₁₄

Bibenzyl

¹A

C₂

1807

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1808

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1809

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1810

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1811

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	Ca	Calcium atom	ca
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	NH	Imidogen	nh
17	ND₂	Amidogen-d2	nd2
18	PH₂	Phosphino radical	ph2
19	ND₃	Ammonia-d3	nd3
20	Cr	Chromium atom	cr
21	DO	Hydroxyl-d	od
22	DS	Mercapto-d	ds
23	D₂O	Deuterium oxide	d2o
24	D₂S	Hydrogen sulfide-d2	d2s
25	Mn	Manganese atom	mn
26	I^-	Iodine atom anion	iodine-
27	I⁺	Iodine atom cation	iodine+
28	DCl	Hydrochloric acid-d	dcl
29	HI⁺	Hydrogen iodide cation	hi+
30	H₂I⁺	Iodonium	h2i+
31	Fe	Iron atom	fe
32	NeH	neon hydrogen	neh
33	Co	Cobalt atom	cobalt
34	Ni	Nickel atom	ni
35	Li₂^-	lithium diatomic anion	li2-
36	NaLi^-	lithium sodium anion	lina-
37	Al₂	Aluminum diatomic	al2
38	BC⁺	boron monocarbide cation	bc+
39	CH₃SiH₃	methyl silane	ch3sih3
40	CP	Carbon monophosphide	cp
41	SiN	Silicon nitride	sin
42	TiN	Titanium mononitride	tin
43	SbN	Antimony nitride	sbn
44	HCP	Phosphaethyne	hcp
45	HPO	Hydrogen phosphorus oxide	hpo
46	P₂H₄	Diphosphine	p2h4
47	CH₃PH₂	Methyl phosphine	ch3ph2
48	BeS	beryllium sulfide	bes
49	MgO	magnesium oxide	mgo
50	MgS	magnesium sulfide	mgs
51	AlO	Aluminum monoxide	alo
52	BS	boron sulfide	bs
53	AlS	Aluminum sulfide	als
54	SiO^-	silicon monoxide anion	sio-
55	CSe⁺	Carbon monoselenide cation	cse+
56	NaOH	sodium hydroxide	naoh
57	MgOH	magnesium hydroxide	mgoh
58	CaOH	Calcium monohydroxide	caoh
59	CH₃O	Methoxy radical	ch3o
60	CH₃S	thiomethoxy	ch3s
61	CH₃SeH	Methane selenol	ch3seh
62	H₂ONH₃	Water Ammonia Dimer	h2onh3
63	NaBr	Sodium Bromide	nabr
64	KI	Potassium Iodide	ki
65	BeF	Beryllium monofluoride	bef
66	BeCl	beryllium monochloride	becl
67	MgF	Magnesium monofluoride	mgf
68	CaF	Calcium monofluoride	caf
69	MgCl	magnesium monochloride	mgcl
70	CaCl	calcium monochloride	cacl
71	ZnF^-	Zinc monofluoride anion	znf-
72	ZnF⁺	Zinc monofluoride cation	znf+
73	BCl	boron monochloride	bcl
74	CCl	carbon monochloride	ccl
75	NF	nitrogen fluoride	nf
76	PF	phosphorus monofluoride	pf
77	PCl	phosphorus chloride	pcl
78	SbF	Antimony monofluoride	sbf
79	SbCl	Antimony monochloride	sbcl
80	IO	Iodine monoxide	io
81	DOCl	Hypochlorous acid-d	docl
82	FHF	Hydrogen difluoride	fhf
83	H₂F₂	Hydrogen fluoride dimer	h2f2
84	CH₃Cl⁺	Methyl chloride cation	ch3cl+
85	C₃H₃	Propargyl radical	propargyl
86	C₃H₃^-	Propargyl anion	c3h3-
87	CuCN	Copper cyanide	cucn
88	HCNN	diazomethyl radical	hcnn
89	CH₂NN	diazomethane	ch2nn
90	C₂H₅N	Aziridine	c2h5n
91	NH₂BHNH₂	diaminoborane	nh2bhnh2
92	CH₃NHCH₃	Dimethylamine	ch3nhch3
93	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
94	BO₂	Boron dioxide	bo2
95	SiO₂	silicon dioxide	sio2
96	CS₂H⁺	Carbon disulfide, protonated	cs2h+
97	HNCO	Isocyanic acid	hnco
98	HNNO	nitrosoazane	hnno
99	HNO₂	Nitrous acid	hno2
100	HCCOH	ethynol	hccoh
101	CH₃CO^-	Acetyl anion	ch3co-
102	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
103	CH₃OOH	Methyl peroxide	ch3ooh
104	H₂OH₂CO	water formaldehyde dimer	h2oh2co
105	CH₃CH₂OH	Ethanol	etoh
106	CH₃OCH₃	Dimethyl ether	meome
107	CH₃OHH₂O	methanol water dimer	ch3ohh2o
108	H₂OCH₃OH	water methanol dimer	h2och3oh
109	FCN	Cyanogen fluoride	fcn
110	ClCN	chlorocyanogen	clcn
111	MgCl₂	Magnesium dichloride	mgcl2
112	ZnCl₂	Zinc dichloride	zncl2
113	CaF₂	Calcium difluoride	caf2
114	SiCl₂	Dichlorosilylene	sicl2
115	FOO	Dioxygen monofluoride radical	foo
116	ClOO	chloroperoxy radical	cloo
117	ClS₂	Sulfur chloride	cls2
118	NF₂	Difluoroamino radical	nf2
119	F₂O	Difluorine monoxide	f2o
120	Cl₂O	Dichlorine monoxide	cl2o
121	BHF₂	Difluoroborane	bhf2
122	BHCl₂	Borane, dichloro-	bhcl2
123	CH₂CHF⁺	fluoroethene cation	ch2chf+
124	C₂H₃Cl	Ethene, chloro-	ch2chcl
125	C₂H₃Br	vinyl bromide	c2h3br
126	C₂H₅F	fluoroethane	c2h5f
127	CH₃CH₂Cl	Ethyl chloride	c2h5cl
128	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
129	C₂H₅I	Ethyl iodide	c2h5i
130	C₄H₆	Cyclobutene	c822355
131	C₄H₆	Methylenecyclopropane	c6142730
132	CH₂CCHCH₃	1,2-Butadiene	butad12
133	CH₃CCCH₃	2-Butyne	c503173
134	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
135	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
136	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
137	B(CH₃)₃	trimethylborane	bme3
138	C(CH₃)₃	Tert-butyl radical	tbutyl
139	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
140	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
141	CH₃CH(CH₃)CH₃	Isobutane	isobutane
142	SiH(CH₃)₃	trimethylsilane	trimsi
143	P₄	Phosphorus tetramer	p4
144	C₃H₃N	acrylonitrile	ch2chcn
145	C₃H₇N	Cyclopropylamine	cpram
146	C₃H₇N	Azetidine	azet
147	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
148	N(CH₃)₃	Trimethylamine	trimeam
149	Li₂O₂	dilithium dioxide	li2o2
150	B₂O₂	Diboron dioxide	b2o2
151	NO₃	Nitrogen trioxide	no3
152	C₂H₂CO	cyclopropenone	c2h2co
153	HCCCHO	2-propynal	hcccho
154	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
155	H₂CS₃	thiocarbonic acid	h2cs3
156	C₂H₃NO	Nitrosoethylene	c2h3no
157	CH₃ONO	Methyl nitrite	ch3ono
158	C₃H₄O	2-Propyn-1-ol	c107197
159	C₃H₄O	Cyclopropanone	cpone
160	C₃H₄O	Methylketene	c6004440
161	NH₂CONH₂⁺	Urea cation	urea+
162	NH₂CSNH₂	Thiourea	thiourea
163	CH₃COOH	Acetic acid	ch3cooh
164	CH₃OCHO	methyl formate	ch3ocho
165	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
166	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
167	HCOOHH₂O	Formic acid water dimer	hcoohh2o
168	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
169	CH₃CONH₂	Acetamide	acetamide
170	C₃H₆O	Propylene oxide	prox
171	CH₃COCH₃	Acetone	acetone
172	C₃H₆S	Thietane	thietane
173	C₃H₆S	Thiirane, methyl-	methiirane
174	C₂H₆O₂	1,2-Ethanediol	ethdiol
175	CH₃SOCH₃	Dimethyl sulfoxide	dmso
176	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
177	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
178	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
179	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
180	C₃H₇SH	1-Propanethiol	prsh
181	CH₃CHSHCH₃	2-Propanethiol	isoprsh
182	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
183	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
184	Na₂F₂	Sodium Fluoride Dimer	na2f2
185	Na₂Cl₂	Disodium dichloride	na2cl2
186	C₂F₂	difluoroacetylene	c2f2
187	C₂Cl₂	dichloroacetylene	c2cl2
188	ClNO₂	Nitryl chloride	clno2
189	N₂F₂	(Z)-Difluorodiazene	n2f2_z
190	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
191	CCl₂O	Phosgene	cl2co
192	AlF₂Cl	Aluminum chloride difluoride	alclf2
193	AlFCl₂	Aluminum dichloride fluoride	alcl2f
194	AlCl₃	Aluminum trichloride	alcl3
195	AlBr₃	Aluminum Bromide	albr3
196	ClO₃	Chlorine trioxide	clo3
197	BrO₃^-	Bromate anion	bro3-
198	CF₃	Trifluoromethyl radical	cf3
199	CCl₃	Trichloromethyl radical	ccl3
200	PF₃	Phosphorus trifluoride	pf3
201	PCl₃	Phosphorus trichloride	pcl3
202	AsBr₃	Arsenic tribromide	asbr3
203	ClSSCl	Disulfur dichloride	s2cl2
204	CHCl₃	Chloroform	chcl3
205	SiHCl₃	Trichlorosilane	sihcl3
206	CHCl₂I	dichloroiodomethane	chcl2i
207	CHI₃	Iodoform	chi3
208	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
209	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
210	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
211	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
212	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
213	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
214	CH₃COF	Acetyl fluoride	ch3cof
215	CH₃COCl	Acetyl Chloride	ch3cocl
216	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
217	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
218	CH₂CFCH₃	2-fluoropropene	2fpro
219	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
220	C₅H₆	1,3-Cyclopentadiene	c542927
221	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
222	C₅H₆	3-Penten-1-yne, (E)-	c2004695
223	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
224	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
225	C₅H₆	Cyclopropylacetylene	c6746947
226	C₅H₇	1,3-pentadienyl radical	pdyl
227	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
228	C₅H₈	1,2-Pentadiene	c591957
229	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
230	C₅H₈	1,3-Pentadiene, (E)-	c2004708
231	C₅H₈	2,3-Pentadiene	c591968
232	C₅H₈	Cyclobutane, methylene-	c1120565
233	C₅H₈	Cyclopentene	c142290
234	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
235	C₅H₁₀	1-Butene, 2-methyl-	c563462
236	C₅H₁₀	2-Butene, 2-methyl-	c513359
237	C₅H₁₀	2-Pentene, (E)-	c646048
238	C₅H₁₀	2-Pentene, (Z)-	c627203
239	C₅H₁₀	Cyclopentane	c287923
240	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
241	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
242	C₅H₁₂	Butane, 2-methyl-	buta2
243	C₅H₁₂	Pentane	pentane
244	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
245	N₂O₃	Dinitrogen trioxide	n2o3
246	C₂H₃N₃	1H-1,2,4-Triazole	c288880
247	C₃H₄N₂	1H-Pyrazole	1hpyraz
248	C₄H₅N	(E)-2-Butenenitrile	c627269
249	C₄H₅N	(Z)-2-Butenenitrile	c1190767
250	C₄H₅N	2H-pyrrole	pyrrole2
251	C₄H₅N	3H-pyrrole	pyrrole3
252	C₄H₅N	Cyclopropanecarbonitrile	c5500210
253	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
254	C₃H₆N₂	3-Aminopropionitrile	c151188
255	C₅H₈	Bicyclo[2.1.0]pentane	c185944
256	C₅H₈	Spiropentane	c157404
257	C₄H₉N	Cyclobutylamine	cbam
258	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
259	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
260	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
261	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
262	CaCO₃	Calcium Carbonate	caco3
263	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
264	H₂SO₄	Sulfuric acid	h2so4
265	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
266	CH₃NO₃	Methyl nitrate	ch3no3
267	C₄H₄O	Furan	furan
268	C₄H₄O⁺	Furan cation	furan+
269	C₄H₄S	Thiophene	furans
270	C₃H₄O₂	β–Propiolactone	beta
271	C₃H₄O₂	2-Propenoic acid	propenoic2
272	CH₂CHCONH₂	Acrylamide	c79061
273	CH₅N₃S	Hydrazinecarbothioamide	c79196
274	C₄H₆O	Cyclobutanone	cbutone
275	C₄H₆O	Furan, 2,3-dihydro-	furan23h
276	CHOCHCHCH₃	2-Butenal	butenal2
277	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
278	C₂H₆N₂O	Urea, methyl-	c598505
279	C₃H₆O₂	1,3-Dioxolane	dioxolane
280	C₃H₇NO	Propanamide	propanam
281	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
282	C₄H₈O	Furan, tetrahydro-	thf
283	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
284	CH₃COCH₂CH₃	2-Butanone	buta2one
285	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
286	CHOCH₂CH₂CH₃	Butanal	butanal
287	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
288	C₃H₈O₂	Methane, dimethoxy-	c109875
289	C₃H₈O₂	Propylene glycol	c57556
290	C₃H₈S₂	1,3-Propanedithiol	c109808
291	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
292	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
293	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
294	C₄H₁₀O	Ethoxy ethane	etoet
295	C₄H₁₀O	Propane, 2-methoxy-	c598538
296	C₄H₁₀O⁺	1-Butanol cation	butanol1+
297	C₂H₅SC₂H₅	Diethyl sulfide	etset
298	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
299	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
300	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
301	FNO₃	Fluorine nitrate	fno3
302	ClFO₃	Perchloryl fluoride	clfo3
303	SO₂Cl₂	Sulfuryl chloride	so2cl2
304	F₃NO	Nitrogen trifluoride oxide	f3no
305	F₃PO	Phosphoryl fluoride	pf3o
306	Cl₃PO	Phosphoryl chloride	pcl3o
307	CF₄	Carbon tetrafluoride	cf4
308	SiF₄	Silicon tetrafluoride	sif4
309	CFCl₃	Trichloromonofluoromethane	cfcl3
310	CCl₄	Carbon tetrachloride	ccl4
311	CCl₄⁺	Carbon tetrachloride cation	ccl4+
312	SiCl₄	Silane, tetrachloro-	sicl4
313	CF₃I	trifluoroiodomethane	cf3i
314	CBr₃I	tribromoiododmethane	cbr3i
315	CHClCCl₂	Trichloroethylene	chclccl2
316	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
317	HSO₃F	Fluorosulfonic acid	hso3f
318	CHClCCHCl	1,3-dichloroallene	chclcchcl
319	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
320	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
321	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
322	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
323	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
324	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
325	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
326	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
327	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
328	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
329	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
330	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
331	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
332	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
333	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
334	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
335	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
336	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
337	C₄H₉F	1-fluorobutane	butaf1
338	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
339	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
340	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
341	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
342	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
343	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
344	C₆H₅	phenyl	phenyl
345	C₆H₆	2,4-Hexadiyne	hexadiyne
346	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
347	C₆H₆	Benzene	benzene
348	C₆H₆⁺	Benzene cation	c6h6+
349	C₆H₈	(E)-hexa-1,3,5-triene	c821078
350	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
351	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
352	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
353	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
354	C₆H₈	3-Methylenecyclopentene	c930267
355	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
356	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
357	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
358	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
359	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
360	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
361	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
362	C₆H₁₀	1-Hexyne	hexyne1
363	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
364	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
365	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
366	C₆H₁₀	2-Hexyne	c764352
367	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
368	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
369	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
370	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
371	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
372	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
373	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
374	C₆H₁₂	3-methylenepentane	c760214
375	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
376	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
377	C₆H₁₂	Cyclopentane, methyl-	c96377
378	C₆H₁₂	Ethylcyclobutane	c4806615
379	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
380	C₆H₁₄	Hexane	hexane
381	C₆H₁₄	Pentane, 2-methyl-	penta2
382	C₆H₁₄	Pentane, 3-methyl-	penta3
383	C₄N₂	2-Butynedinitrile	c4n2
384	C₃H₃N₃	1,3,5-Triazine	triazine135
385	CH₃N₅	5-Aminotetrazole	c4418615
386	C₄H₄N₂	1,3-Diazine	diazine13
387	C₄H₄N₂	Pyridazine	pyridazine
388	C₄H₄N₂	Succinonitrile	c110612
389	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
390	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
391	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
392	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
393	C₅H₅N	E-2,4-pentadienenitrile	bdcn
394	C₅H₅N	Pyridine	pyridine
395	C₆H₆	Fulvene	fulvene
396	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
397	C₅H₇N	(E)-2-Pentenenitrile	c26294984
398	C₅H₇N	(E)-3-Pentenenitrile	c16529661
399	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
400	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
401	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
402	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
403	C₅H₉N	Pentanenitrile	c110598
404	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
405	C₅H₁₁N	Cyclopentanamine	cypentam
406	C₄H₁₂N₂	1,2-Butanediamine	c4426486
407	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
408	Li₂CO₃	Lithium Carbonate	li2co3
409	C₂O₄^--	oxalate anion	c2o4
410	N₂O₄	Dinitrogen tetroxide	n2o4
411	C₄H₄O₂	2(5H)-Furanone	furanone
412	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
413	C₂H₄N₂O₂	Oxalamide	oxalamide
414	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
415	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
416	C₂H₄O₄	Formic acid dimer	fadimer
417	C₄H₅NO	3-Methylisoxazole	isox3m
418	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
419	C₄H₅NS	4-Methylthiazole	c693958
420	C₅H₆S	Thiophene, 2-methyl-	c554143
421	C₅H₆S	Thiophene, 3-methyl-	c616444
422	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
423	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
424	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
425	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
426	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
427	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
428	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
429	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
430	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
431	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
432	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
433	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
434	C₄H₇NO	2-Pyrrolidinone	c616455
435	C₄H₇NO	Methacrylamide	c79390
436	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
437	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
438	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
439	NH₂COOC₂H₅	Urethane	urethane
440	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
441	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
442	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
443	NH₂CONHC₂H₅	Urea, ethyl-	c625525
444	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
445	C₄H₈O₂	1,4-Dioxane	dioxan14
446	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
447	C₄H₈OS	s-Ethyl thioacetate	c625605
448	C₃H₈O₃	1,2,3-Propanetriol	glycerin
449	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
450	C₄H₉NO	Butanamide	c541355
451	C₄H₉NO	Propanamide, 2-methyl-	c563837
452	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
453	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
454	C₅H₁₀O	2-Pentanone	mpk
455	C₅H₁₀O	Cyclopentanol	c96413
456	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
457	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
458	C₅H₁₀S	Cyclopentanethiol	c1679078
459	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
460	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
461	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
462	C₄H₁₀O₂	1,3-Butanediol	budiol13
463	C₄H₁₀O₂	1,4-Butanediol	budiol14
464	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
465	C₄H₁₀OS	Diethyl sulfoxide	c70291
466	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
467	C₄H₁₁NO	Diethylhydroxylamine	c3710847
468	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
469	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
470	C₅H₁₂O	1-Pentanol	pentanol1
471	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
472	C₅H₁₂O	2-Pentanol	peol2
473	C₅H₁₂O	Butane, 1-methoxy-	meobu
474	C₅H₁₂O	Propane, 1-ethoxy-	proet
475	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
476	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
477	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
478	C₅H₁₂S	1-Pentanethiol	c110667
479	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
480	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
481	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
482	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
483	C₅H₁₂S	Ethyl propyl sulfide	c4110503
484	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
485	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
486	CF₃CN	Acetonitrile, trifluoro-	cf3cn
487	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
488	B₂F₄	Diboron tetrafluoride	b2f4
489	C₂F₄	Tetrafluoroethylene	c2f4
490	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
491	C₂FCl₃	fluorotrichloroethene	c2fcl3
492	C₂Cl₄	Tetrachloroethylene	c2cl4
493	PF₅	Phosphorus pentafluoride	pf5
494	PCl₅	Phosphorus pentachloride	pcl5
495	SbCl₅	Antimony pentachloride	sbcl5
496	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
497	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
498	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
499	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
500	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223

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

Calcium atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH

aluminum monohydride

alh

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Imidogen

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

ND₃

Ammonia-d3

nd3

Chromium atom

Hydroxyl-d

Mercapto-d

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

Manganese atom

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

NeH

neon hydrogen

neh

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

Al₂

Aluminum diatomic

al2

BC⁺

boron monocarbide cation

bc+

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

SiO^-

silicon monoxide anion

sio-

CSe⁺

Carbon monoselenide cation

cse+

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

CH₃SeH

Methane selenol

ch3seh

H₂ONH₃

Water Ammonia Dimer

h2onh3

NaBr

Sodium Bromide

nabr

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

CaF

Calcium monofluoride

caf

MgCl

magnesium monochloride

mgcl

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

CCl

carbon monochloride

ccl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

DOCl

Hypochlorous acid-d

docl

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

CH₃Cl⁺

Methyl chloride cation

ch3cl+

C₃H₃

Propargyl radical

propargyl

C₃H₃^-

Propargyl anion

c3h3-

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

CH₂NN

diazomethane

ch2nn

C₂H₅N

Aziridine

c2h5n

NH₂BHNH₂

diaminoborane

nh2bhnh2

CH₃NHCH₃

Dimethylamine

ch3nhch3

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

BO₂

Boron dioxide

bo2

SiO₂

silicon dioxide

sio2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNCO

Isocyanic acid

hnco

HNNO

nitrosoazane

hnno

HNO₂

Nitrous acid

hno2

100

HCCOH

ethynol

hccoh

101

CH₃CO^-

Acetyl anion

ch3co-

102

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

103

CH₃OOH

Methyl peroxide

ch3ooh

104

H₂OH₂CO

water formaldehyde dimer

h2oh2co

105

CH₃CH₂OH

Ethanol

etoh

106

CH₃OCH₃

Dimethyl ether

meome

107

CH₃OHH₂O

methanol water dimer

ch3ohh2o

108

H₂OCH₃OH

water methanol dimer

h2och3oh

109

FCN

Cyanogen fluoride

fcn

110

ClCN

chlorocyanogen

clcn

111

MgCl₂

Magnesium dichloride

mgcl2

112

ZnCl₂

Zinc dichloride

zncl2

113

CaF₂

Calcium difluoride

caf2

114

SiCl₂

Dichlorosilylene

sicl2

115

FOO

Dioxygen monofluoride radical

foo

116

ClOO

chloroperoxy radical

cloo

117

ClS₂

Sulfur chloride

cls2

118

NF₂

Difluoroamino radical

nf2

119

F₂O

Difluorine monoxide

f2o

120

Cl₂O

Dichlorine monoxide

cl2o

121

BHF₂

Difluoroborane

bhf2

122

BHCl₂

Borane, dichloro-

bhcl2

123

CH₂CHF⁺

fluoroethene cation

ch2chf+

124

C₂H₃Cl

Ethene, chloro-

ch2chcl

125

C₂H₃Br

vinyl bromide

c2h3br

126

C₂H₅F

fluoroethane

c2h5f

127

CH₃CH₂Cl

Ethyl chloride

c2h5cl

128

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

129

C₂H₅I

Ethyl iodide

c2h5i

130

C₄H₆

Cyclobutene

c822355

131

C₄H₆

Methylenecyclopropane

c6142730

132

CH₂CCHCH₃

1,2-Butadiene

butad12

133

CH₃CCCH₃

2-Butyne

c503173

134

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

135

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

136

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

137

B(CH₃)₃

trimethylborane

bme3

138

C(CH₃)₃

Tert-butyl radical

tbutyl

139

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

140

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

141

CH₃CH(CH₃)CH₃

Isobutane

isobutane

142

SiH(CH₃)₃

trimethylsilane

trimsi

143

P₄

Phosphorus tetramer

144

C₃H₃N

acrylonitrile

ch2chcn

145

C₃H₇N

Cyclopropylamine

cpram

146

C₃H₇N

Azetidine

azet

147

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

148

N(CH₃)₃

Trimethylamine

trimeam

149

Li₂O₂

dilithium dioxide

li2o2

150

B₂O₂

Diboron dioxide

b2o2

151

NO₃

Nitrogen trioxide

no3

152

C₂H₂CO

cyclopropenone

c2h2co

153

HCCCHO

2-propynal

hcccho

154

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

155

H₂CS₃

thiocarbonic acid

h2cs3

156

C₂H₃NO

Nitrosoethylene

c2h3no

157

CH₃ONO

Methyl nitrite

ch3ono

158

C₃H₄O

2-Propyn-1-ol

c107197

159

C₃H₄O

Cyclopropanone

cpone

160

C₃H₄O

Methylketene

c6004440

161

NH₂CONH₂⁺

Urea cation

urea+

162

NH₂CSNH₂

Thiourea

thiourea

163

CH₃COOH

Acetic acid

ch3cooh

164

CH₃OCHO

methyl formate

ch3ocho

165

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

166

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

167

HCOOHH₂O

Formic acid water dimer

hcoohh2o

168

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

169

CH₃CONH₂

Acetamide

acetamide

170

C₃H₆O

Propylene oxide

prox

171

CH₃COCH₃

Acetone

acetone

172

C₃H₆S

Thietane

thietane

173

C₃H₆S

Thiirane, methyl-

methiirane

174

C₂H₆O₂

1,2-Ethanediol

ethdiol

175

CH₃SOCH₃

Dimethyl sulfoxide

dmso

176

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

177

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

178

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

179

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

180

C₃H₇SH

1-Propanethiol

prsh

181

CH₃CHSHCH₃

2-Propanethiol

isoprsh

182

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

183

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

184

Na₂F₂

Sodium Fluoride Dimer

na2f2

185

Na₂Cl₂

Disodium dichloride

na2cl2

186

C₂F₂

difluoroacetylene

c2f2

187

C₂Cl₂

dichloroacetylene

c2cl2

188

ClNO₂

Nitryl chloride

clno2

189

N₂F₂

(Z)-Difluorodiazene

n2f2_z

190

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

191

CCl₂O

Phosgene

cl2co

192

AlF₂Cl

Aluminum chloride difluoride

alclf2

193

AlFCl₂

Aluminum dichloride fluoride

alcl2f

194

AlCl₃

Aluminum trichloride

alcl3

195

AlBr₃

Aluminum Bromide

albr3

196

ClO₃

Chlorine trioxide

clo3

197

BrO₃^-

Bromate anion

bro3-

198

CF₃

Trifluoromethyl radical

cf3

199

CCl₃

Trichloromethyl radical

ccl3

200

PF₃

Phosphorus trifluoride

pf3

201

PCl₃

Phosphorus trichloride

pcl3

202

AsBr₃

Arsenic tribromide

asbr3

203

ClSSCl

Disulfur dichloride

s2cl2

204

CHCl₃

Chloroform

chcl3

205

SiHCl₃

Trichlorosilane

sihcl3

206

CHCl₂I

dichloroiodomethane

chcl2i

207

CHI₃

Iodoform

chi3

208

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

209

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

210

CHClCHCl

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

chclchcle

211

CHClCHCl

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

chclchclz

212

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

213

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

214

CH₃COF

Acetyl fluoride

ch3cof

215

CH₃COCl

Acetyl Chloride

ch3cocl

216

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

217

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

218

CH₂CFCH₃

2-fluoropropene

2fpro

219

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

220

C₅H₆

1,3-Cyclopentadiene

c542927

221

C₅H₆

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

c78808

222

C₅H₆

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

c2004695

223

C₅H₆

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

c1574409

224

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

225

C₅H₆

Cyclopropylacetylene

c6746947

226

C₅H₇

1,3-pentadienyl radical

pdyl

227

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

228

C₅H₈

1,2-Pentadiene

c591957

229

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

230

C₅H₈

1,3-Pentadiene, (E)-

c2004708

231

C₅H₈

2,3-Pentadiene

c591968

232

C₅H₈

Cyclobutane, methylene-

c1120565

233

C₅H₈

Cyclopentene

c142290

234

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

235

C₅H₁₀

1-Butene, 2-methyl-

c563462

236

C₅H₁₀

2-Butene, 2-methyl-

c513359

237

C₅H₁₀

2-Pentene, (E)-

c646048

238

C₅H₁₀

2-Pentene, (Z)-

c627203

239

C₅H₁₀

Cyclopentane

c287923

240

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

241

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

242

C₅H₁₂

Butane, 2-methyl-

buta2

243

C₅H₁₂

Pentane

pentane

244

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

245

N₂O₃

Dinitrogen trioxide

n2o3

246

C₂H₃N₃

1H-1,2,4-Triazole

c288880

247

C₃H₄N₂

1H-Pyrazole

1hpyraz

248

C₄H₅N

(E)-2-Butenenitrile

c627269

249

C₄H₅N

(Z)-2-Butenenitrile

c1190767

250

C₄H₅N

2H-pyrrole

pyrrole2

251

C₄H₅N

3H-pyrrole

pyrrole3

252

C₄H₅N

Cyclopropanecarbonitrile

c5500210

253

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

254

C₃H₆N₂

3-Aminopropionitrile

c151188

255

C₅H₈

Bicyclo[2.1.0]pentane

c185944

256

C₅H₈

Spiropentane

c157404

257

C₄H₉N

Cyclobutylamine

cbam

258

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

259

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

260

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

261

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

262

CaCO₃

Calcium Carbonate

caco3

263

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

264

H₂SO₄

Sulfuric acid

h2so4

265

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

266

CH₃NO₃

Methyl nitrate

ch3no3

267

C₄H₄O

Furan

furan

268

C₄H₄O⁺

Furan cation

furan+

269

C₄H₄S

Thiophene

furans

270

C₃H₄O₂

β–Propiolactone

beta

271

C₃H₄O₂

2-Propenoic acid

propenoic2

272

CH₂CHCONH₂

Acrylamide

c79061

273

CH₅N₃S

Hydrazinecarbothioamide

c79196

274

C₄H₆O

Cyclobutanone

cbutone

275

C₄H₆O

Furan, 2,3-dihydro-

furan23h

276

CHOCHCHCH₃

2-Butenal

butenal2

277

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

278

C₂H₆N₂O

Urea, methyl-

c598505

279

C₃H₆O₂

1,3-Dioxolane

dioxolane

280

C₃H₇NO

Propanamide

propanam

281

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

282

C₄H₈O

Furan, tetrahydro-

thf

283

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

284

CH₃COCH₂CH₃

2-Butanone

buta2one

285

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

286

CHOCH₂CH₂CH₃

Butanal

butanal

287

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

288

C₃H₈O₂

Methane, dimethoxy-

c109875

289

C₃H₈O₂

Propylene glycol

c57556

290

C₃H₈S₂

1,3-Propanedithiol

c109808

291

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

292

C₄H₁₀O

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

butanol2

293

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

294

C₄H₁₀O

Ethoxy ethane

etoet

295

C₄H₁₀O

Propane, 2-methoxy-

c598538

296

C₄H₁₀O⁺

1-Butanol cation

butanol1+

297

C₂H₅SC₂H₅

Diethyl sulfide

etset

298

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

299

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

300

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

301

FNO₃

Fluorine nitrate

fno3

302

ClFO₃

Perchloryl fluoride

clfo3

303

SO₂Cl₂

Sulfuryl chloride

so2cl2

304

F₃NO

Nitrogen trifluoride oxide

f3no

305

F₃PO

Phosphoryl fluoride

pf3o

306

Cl₃PO

Phosphoryl chloride

pcl3o

307

CF₄

Carbon tetrafluoride

cf4

308

SiF₄

Silicon tetrafluoride

sif4

309

CFCl₃

Trichloromonofluoromethane

cfcl3

310

CCl₄

Carbon tetrachloride

ccl4

311

CCl₄⁺

Carbon tetrachloride cation

ccl4+

312

SiCl₄

Silane, tetrachloro-

sicl4

313

CF₃I

trifluoroiodomethane

cf3i

314

CBr₃I

tribromoiododmethane

cbr3i

315

CHClCCl₂

Trichloroethylene

chclccl2

316

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

317

HSO₃F

Fluorosulfonic acid

hso3f

318

CHClCCHCl

1,3-dichloroallene

chclcchcl

319

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

320

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

321

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

322

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

323

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

324

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

325

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

326

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

327

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

328

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

329

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

330

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

331

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

332

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

333

CH₃CClCHCH₃

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

bute2cl2e

334

CH₃CClCHCH₃

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

bute2cl2z

335

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

336

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

337

C₄H₉F

1-fluorobutane

butaf1

338

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

339

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

340

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

341

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

342

C₆H₄

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

c6h4e

343

C₆H₄

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

c6h4z

344

C₆H₅

phenyl

345

C₆H₆

2,4-Hexadiyne

hexadiyne

346

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

347

C₆H₆

Benzene

benzene

348

C₆H₆⁺

Benzene cation

c6h6+

349

C₆H₈

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

c821078

350

C₆H₈

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

hexatri135

351

C₆H₈

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

hetr234c

352

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

353

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

354

C₆H₈

3-Methylenecyclopentene

c930267

355

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

356

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

357

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

358

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

359

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

360

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

361

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

362

C₆H₁₀

1-Hexyne

hexyne1

363

C₆H₁₀

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

hexdi24ee

364

C₆H₁₀

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

hexdi24ez

365

C₆H₁₀

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

hexdi24zz

366

C₆H₁₀

2-Hexyne

c764352

367

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

368

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

369

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

370

C₆H₁₂

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

dmcb12t

371

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

372

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

373

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

374

C₆H₁₂

3-methylenepentane

c760214

375

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

376

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

377

C₆H₁₂

Cyclopentane, methyl-

c96377

378

C₆H₁₂

Ethylcyclobutane

c4806615

379

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

380

C₆H₁₄

Hexane

hexane

381

C₆H₁₄

Pentane, 2-methyl-

penta2

382

C₆H₁₄

Pentane, 3-methyl-

penta3

383

C₄N₂

2-Butynedinitrile

c4n2

384

C₃H₃N₃

1,3,5-Triazine

triazine135

385

CH₃N₅

5-Aminotetrazole

c4418615

386

C₄H₄N₂

1,3-Diazine

diazine13

387

C₄H₄N₂

Pyridazine

pyridazine

388

C₄H₄N₂

Succinonitrile

c110612

389

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

390

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

391

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

392

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

393

C₅H₅N

E-2,4-pentadienenitrile

bdcn

394

C₅H₅N

Pyridine

pyridine

395

C₆H₆

Fulvene

fulvene

396

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

397

C₅H₇N

(E)-2-Pentenenitrile

c26294984

398

C₅H₇N

(E)-3-Pentenenitrile

c16529661

399

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

400

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

401

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

402

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

403

C₅H₉N

Pentanenitrile

c110598

404

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

405

C₅H₁₁N

Cyclopentanamine

cypentam

406

C₄H₁₂N₂

1,2-Butanediamine

c4426486

407

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

408

Li₂CO₃

Lithium Carbonate

li2co3

409

C₂O₄^--

oxalate anion

c2o4

410

N₂O₄

Dinitrogen tetroxide

n2o4

411

C₄H₄O₂

2(5H)-Furanone

furanone

412

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

413

C₂H₄N₂O₂

Oxalamide

oxalamide

414

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

415

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

416

C₂H₄O₄

Formic acid dimer

fadimer

417

C₄H₅NO

3-Methylisoxazole

isox3m

418

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

419

C₄H₅NS

4-Methylthiazole

c693958

420

C₅H₆S

Thiophene, 2-methyl-

c554143

421

C₅H₆S

Thiophene, 3-methyl-

c616444

422

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

423

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

424

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

425

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

426

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

427

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

428

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

429

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

430

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

431

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

432

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

433

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

434

C₄H₇NO

2-Pyrrolidinone

c616455

435

C₄H₇NO

Methacrylamide

c79390

436

C₄H₇NO

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

c1120645

437

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

438

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

439

NH₂COOC₂H₅

Urethane

urethane

440

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

441

C₅H₈O

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

c1487156

442

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

443

NH₂CONHC₂H₅

Urea, ethyl-

c625525

444

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

445

C₄H₈O₂

1,4-Dioxane

dioxan14

446

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

447

C₄H₈OS

s-Ethyl thioacetate

c625605

448

C₃H₈O₃

1,2,3-Propanetriol

glycerin

449

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

450

C₄H₉NO

Butanamide

c541355

451

C₄H₉NO

Propanamide, 2-methyl-

c563837

452

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

453

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

454

C₅H₁₀O

2-Pentanone

mpk

455

C₅H₁₀O

Cyclopentanol

c96413

456

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

457

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

458

C₅H₁₀S

Cyclopentanethiol

c1679078

459

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

460

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

461

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

462

C₄H₁₀O₂

1,3-Butanediol

budiol13

463

C₄H₁₀O₂

1,4-Butanediol

budiol14

464

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

465

C₄H₁₀OS

Diethyl sulfoxide

c70291

466

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

467

C₄H₁₁NO

Diethylhydroxylamine

c3710847

468

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

469

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

470

C₅H₁₂O

1-Pentanol

pentanol1

471

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

472

C₅H₁₂O

2-Pentanol

peol2

473

C₅H₁₂O

Butane, 1-methoxy-

meobu

474

C₅H₁₂O

Propane, 1-ethoxy-

proet

475

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

476

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

477

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

478

C₅H₁₂S

1-Pentanethiol

c110667

479

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

480

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

481

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

482

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

483

C₅H₁₂S

Ethyl propyl sulfide

c4110503

484

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

485

C₅H₁₂S

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

c6163640

486

CF₃CN

Acetonitrile, trifluoro-

cf3cn

487

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

488

B₂F₄

Diboron tetrafluoride

b2f4

489

C₂F₄

Tetrafluoroethylene

c2f4

490

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

491

C₂FCl₃

fluorotrichloroethene

c2fcl3

492

C₂Cl₄

Tetrachloroethylene

c2cl4

493

PF₅

Phosphorus pentafluoride

pf5

494

PCl₅

Phosphorus pentachloride

pcl5

495

SbCl₅

Antimony pentachloride

sbcl5

496

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

497

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

498

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

499

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

500

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

501

C₄H₈Cl₂

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

c2211678

502

C₄H₈Cl₂

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

c4028562

503

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

504

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

505

C₆H₅CH₂

benzyl radical

benzyl

506

C₆H₅CH₃

toluene

507

C₇H₈

cycloheptatriene

cht

508

C₇H₈

Quadricyclane

qucy

509

C₇H₁₆

3-methylhexane

hex3m

510

C₇H₁₆

heptane

511

C₆H₇N

2-Methylpyridine

512

C₆H₅NH₂

aniline

513

N₂O₅

Dinitrogen pentoxide

n2o5

514

C₄H₂O₃

Maleic Anhydride

malan

515

C₆H₅O

phenoxy radical

phenoxy

516

C₅H₅NO

2(1H)-Pyridinone

c72762006

517

C₅H₅NO

2(3H)-Pyridinone

c9000048

518

C₅H₅NO

2(5H)-Pyridinone

c9000037

519

C₅H₅NO

2-Pyridinol

c109104

520

C₅H₅NO

3(2H)-Pyridinone

c9000004

521

C₅H₅NO

3(4H)-Pyridinone

c9000026

522

C₅H₅NO

3(6H)-Pyridinone

c9000015

523

C₅H₅NO

3-Pyridinol

c109002

524

C₅H₅NO

4(1H)-Pryidinone

c9000060

525

C₅H₅NO

4(3H)-Pryidinone

c9000059

526

C₅H₅NO

4-Pyridinol

c626642

527

C₆H₅OH

phenol

528

C₆H₆O

2,4-Cyclohexadienone

c24599573

529

C₆H₅SH

Benzenethiol

phsh

530

C₄H₈O₂S

Sulfolane

sulfolane

531

CH(C₂H₃)₃

trivinyl methane

tvm

532

C₆H₁₂O

hexanal

c6h12o

533

CF₃COCl

trifluoroacetyl chloride

cf3cocl

534

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

535

CF₃CHCl₂

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

cf3chcl2

536

CHCl₂CClF₂

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

chcl2cclf2

537

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

538

C₆H₅CCH

phenylacetylene

phac

539

C₆H₅CHCH₂

Styrene

styrene

540

C₈H₈

cubane

541

C₈H₈

cyclooctatetraene

cot

542

C₆H₅CH₂CH₃

Ethylbenzene

etbz

543

CH₃C₆H₄CH₃

meta-xylene

mxylene

544

CH₃C₆H₄CH₃

paraxylene

pxylene

545

C₈H₁₆

cyclooctane

cyclooct

546

C₈H₁₈

Octane

c8h18

547

C₄O₄^--

squarate dianion

c4o4--

548

S₈

Octasulfur

549

C₄H₄N₂O₂

Uracil

uracil

550

C₆H₅OCH₃

Anisole

anisole

551

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

552

CF₂ClCFCl₂

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

cf2clcfcl2

553

CF₃CCl₃

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

cf3ccl3

554

C₂F₆

hexafluoroethane

c2f6

555

IF₇

Iodine heptafluoride

if7

556

C₆H₄F₂

metadifluorobenzene

mdfb

557

C₉H₁₂

n-propyl benzene

prbz

558

C₆H₅NO₂

Nitrobenzene

c6h5no2

559

C₁₀H₁₆

adamantane

560

C₃F₈

perfluoropropane

c3f8

561

Fe(CO)₅

Iron pentacarbonyl

ipc

562

Fe(C₅H₅)₂

ferrocene

fecp2

563

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

564

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

565

C₁₂H₈

Acenaphthylene

acenaph

566

C₁₂H₁₀

biphenyl

567

C₆H₁₂O₆

Inositol

inositol

568

C₆F₆

hexafluorobenzene

c6f6

569

C₁₃H₁₀

Fluorene

fluorene

570

C₁₄H₁₀

Anthracene

anth

571

C₁₄H₁₀

Phenanthrene

phenanthrene

572

C₁₈H₁₂

Tetracene

tetracene

573

C₆₀

Buckminsterfullerene

c60

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