III.F.1. (I.A.4.)

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

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	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	¹S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH^-	lithium hydride anion	²Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	NaH⁺	sodium hydride cation	²Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be^-	Beryllium atom anion	²P	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg^-	Magnesium atom anion	²P	K_h
27	Mg⁺	Magnesium atom cation	²S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	BeH^-	berylium monohydride anion	¹Σ	C_∞v
30	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
31	MgH	magnesium monohydride	²Σ	C_∞v
32	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
33	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
34	TiH	Titanium monohydride	⁴Φ	C_∞v
35	ZnH⁺	Zinc, protonated
36	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
37	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
38	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
39	BeH₂⁺	Beryllium dihydride cation
40	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
41	B	Boron atom	²P	K_h
42	B	Boron atom	⁴P	K_h
43	B^-	Boron atom anion	³P	K_h
44	B⁺	Boron atom cation	¹S	K_h
45	Al	Aluminum atom	²P	K_h
46	Al^-	Aluminum atom anion	³P	K_h
47	Al⁺	Aluminum atom cation	¹S	K_h
48	Sc	Scandium atom	²D	K_h
49	Sc⁺	Scandium cation	³D	K_h
50	Ga	Gallium atom	²P
51	Ga^-	Gallium atom anion	³P	O_h
52	Ga⁺	Gallium atom cation	¹S
53	BH	Boron monohydride	¹Σ	C_∞v
54	BH	Boron monohydride	³Π	C_∞v
55	BH^-	boron monohydride anion	²Π	C_∞v
56	BH^-	boron monohydride anion	⁴Σ	C_∞v
57	BH⁺	boron monohydride cation	²Σ	C_∞v
58	AlH^-	aluminum monohydride anion	²Π	C_∞v
59	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
60	ScH	Scandium monohydride	¹Σ	C_∞v
61	GaH	Gallium monohydride	¹Σ	C_∞v
62	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
63	BH₂^-	boron dihydride anion	³B₁	C_2v
64	BH₂^-	boron dihydride anion	¹A₁	C_2v
65	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
66	BH₃	boron trihydride	¹A₁^'	D_3h
67	BH₃^-	boron trihydride anion	²A₂^"	D_3h
68	BH₃⁺	boron trihydride cation	²B₂	C_2v
69	BH₃⁺	boron trihydride cation		C_2v
70	AlH₃	aluminum trihydride	¹A₁^'	D_3h
71	AlH₃^-	aluminum trihydride anion		C_3v
72	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
73	ScH₃	Scandium trihydride	¹A₁^'	D_3h
74	ScH₃	Scandium trihydride	¹A₁	C_3v
75	GaH₃	Gallium trihydride	¹A₁^'	D_3h
76	BH₄	borohydride	²B₂	C_2v
77	BH₄^-	borohydride anion	¹A₁	T_d
78	C	Carbon atom	³P₀	K_h
79	C	Carbon atom	³P₁	K_h
80	C^-	Carbon atom anion	⁴S	K_h
81	C^-	Carbon atom anion	²D	K_h
82	C⁺	Carbon atom cation	²P	K_h
83	Si	Silicon atom	³P	K_h
84	Si	Silicon atom	¹S	K_h
85	Si^-	Silicon atom anion	⁴S	K_h
86	Si⁺	Silicon atom cation	²P	K_h
87	Ge	Germanium atom	³P	K_h
88	Ge^-	Germanium anion	⁴S	K_h
89	Ge⁺	Germanium cation	²P	K_h
90	CH	Methylidyne	²Π_1/2	C_∞v
91	CH	Methylidyne	⁴Σ^-	C_∞v
92	CH^-	methylidyne anion	³Σ	C_∞v
93	CH⁺	Methylidyne cation	¹Σ	C_∞v
94	SiH	Silylidyne	²Π	C_∞v
95	SiH^-	silicon monohydride anion	³Σ	C_∞v
96	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
97	GeH	germylidene	²Π	C_∞v
98	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
99	CH₂	Methylene	³B₁	C_2v
100	CH₂	Methylene	³Σ_G	D_∞h
101	CH₂	Methylene	¹A₁	C_2v
102	CH₂^-	methylene anion	²B₁	C_2v
103	CH₂⁺	methylene cation	²A₁	C_2v
104	CH₂⁺	methylene cation	²Π	D_∞h
105	SiH₂	silicon dihydride	³B₁	C_2v
106	GeH₂	germylene	¹A₁	C_2v
107	GeH₂^-	germylene anion	²B₁	C_2v
108	CH₃	Methyl radical	²A₁	D_3h
109	CH₃^-	methyl anion	¹A₁	C_3v
110	CH₃⁺	methyl cation	¹A₁^'	D_3h
111	SiH₃	Silyl radical	²A₁	C_3v
112	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
113	GeH₃	Germyl radical	²A₁	C_3v
114	GeH₃⁺	germyl cation	¹A₁^'	D_3h
115	CD₄	methane-d4	¹A₁	T_d
116	CH₂D₂	methane-d2	¹A₁	C_2v
117	CH₃D	methane-d	¹A₁	C_3v
118	CH₄	Methane	¹A₁	T_d
119	CH₄⁺	Methane cation	²B₁	C_2v
120	CH₄⁺	Methane cation	²T₂	T_d
121	CH₄⁺	Methane cation	²B₂	D_2d
122	CHD₃	methane-d3	¹A₁	C_3v
123	SiH₂D₂	silane-d2
124	SiH₄	Silane	¹A₁	T_d
125	GeH₄	Germane	¹A₁	T_d
126	SiH₅⁺	Silane, protonated
127	N	Nitrogen atom	⁴S	K_h
128	N	Nitrogen atom	²D	K_h
129	N^-	Nitrogen atom anion	³S	K_h
130	N⁺	Nitrogen atom cation	³P	K_h
131	P	Phosphorus atom	⁴S	K_h
132	P^-	Phosphorus atom anion	³P	K_h
133	P⁺	Phosphorus atom cation	³P	K_h
134	V	Vanadium atom	⁴F	K_h
135	V⁺	Vanadium atom cation	⁵D	K_h
136	As	Arsenic atomic	⁴S	K_h
137	As^-	Arsenic anion	³P	K_h
138	As⁺	Arsenic cation	³P	K_h
139	NH^-	Imidogen anion	²Π	C_∞v
140	NH⁺	imidogen cation	²Π	C_∞v
141	PH	phosphorus monohydride	³Σ^-	C_∞v
142	PH	phosphorus monohydride	¹Δ	C_∞v
143	PH^-	phosphorus monohydride anion	²Π	C_∞v
144	PH⁺	phosphorus monohydride cation	²Π	C_∞v
145	AsH	Arsenic monohydride	³Σ	C_∞v
146	AsH	Arsenic monohydride	¹Σ	C_∞v
147	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
148	NH₂	Amino radical	²B₁	C_2v
149	NH₂^-	amino anion	¹A₁	C_2v
150	NH₂⁺	Amino cation	³B₁	C_2v
151	NH₂⁺	Amino cation	¹A₁	C_2v
152	AsH₂	Arsenic dihydride	²A₁	C_2v
153	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
154	NH₃	Ammonia	¹A₁	C_3v
155	NH₃^-	Ammonia anion	²A₁	C_3v
156	NH₃⁺	ammonia cation	²A₂^"	D_3h
157	PH₃	Phosphine	¹A₁	C_3v
158	PH₃⁺	Phosphine cation	²A₁	C_3v
159	AsH₃	Arsine	¹A₁	C_3v
160	AsH₃⁺	Arsine cation	²A₁	C_3v
161	AsH₄⁺	Arsonium
162	NH₄	Ammonium radical
163	NH₄⁺	ammonium cation	¹A₁	T_d
164	PH₄	Phosphoranyl radical
165	PH₄⁺	phosphonium cation
166	O	Oxygen atom	³S	K_h
167	O^-	Oxygen atom anion	²P	K_h
168	O⁺	Oxygen atom cation	⁴S	K_h
169	S	Sulfur atom	³P	K_h
170	S	Sulfur atom
171	S^-	Sulfur atom anion	²P	K_h
172	S⁺	Sulfur atom cation	⁴S	K_h
173	Se	Selenium atom	³P	K_h
174	Se^-	Selenium atom anion	²P	K_h
175	Se⁺	Selenium atom cation	⁴S	K_h
176	OH	Hydroxyl radical	²Π	C_∞v
177	OH^-	hydroxide anion	¹Σ	C_∞v
178	OH⁺	hydoxyl cation	³Σ	C_∞v
179	OH⁺	hydoxyl cation	¹Σ	C_∞v
180	HS	Mercapto radical	²Π	C_∞v
181	HS^-	mercapto anion	¹Σ	C_∞v
182	HS⁺	sulfur monohydride cation	³Σ	C_∞v
183	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
184	HSe	Selenium monohydride	²Π	C_∞v
185	HSe^-	selenium monohydride anion	¹Σ	C_∞v
186	HSe⁺	selenium monohydride cation	³Σ	C_∞v
187	H₂O	Water	¹A₁	C_2v
188	H₂O^-	water anion	²A₁	C_2v
189	H₂O^-	water anion	²A^'	C_s
190	H₂O⁺	water cation	²B₁	C_2v
191	HDO	Water-d1	¹A₁	C_2v
192	H₂S	Hydrogen sulfide	¹A₁	C_2v
193	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
194	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
195	H₂Se	Hydrogen selenide	¹A₁	C_2v
196	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
197	H₃O⁺	hydronium cation	¹A₁	C_3v
198	H₃S⁺	Sulfonium cation	¹A₁	C_3v
199	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
200	F	Fluorine atom	²P	K_h
201	F^-	Fluorine atom anion	¹S	K_h
202	F⁺	Fluorine atom cation	³S	K_h
203	F⁺	Fluorine atom cation	¹D	K_h
204	Cl	Chlorine atom	²P	K_h
205	Cl^-	Chlorine atom anion	¹S	K_h
206	Cl⁺	Chlorine atom cation	³P	K_h
207	Cl⁺	Chlorine atom cation	¹D	K_h
208	Br	Bromine atom	²P	K_h
209	Br^-	Bromine atom anion	¹S	K_h
210	Br⁺	Bromine atom cation	³P	K_h
211	DF	Hydrofluoric acid-d	¹Σ	C_∞v
212	HF	Hydrogen fluoride	¹Σ	C_∞v
213	HF^-	hydrogen fluoride anion	²Σ	C_∞v
214	HF⁺	hydrogen fluoride cation	²Π	C_∞v
215	HCl	Hydrogen chloride	¹Σ	C_∞v
216	HCl^-	hydrogen chloride anion	²Σ	C_∞v
217	HCl⁺	hydrogen chloride cation	²Π	C_∞v
218	HBr	hydrogen bromide	¹Σ	C_∞v
219	HBr^-	hydrogen bromide anion	²Σ	C_∞v
220	HBr⁺	hydrogen bromide cation	²Π	C_∞v
221	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
222	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
223	Ne	Neon atom	¹S	K_h
224	Ne	Neon atom
225	Ne^-	Neon atom anion	²S	K_h
226	Ne⁺	Neon atom cation	²P	K_h
227	Ar	Argon atom	¹S	K_h
228	Ar^-	Argon atom anion	²S	K_h
229	Ar⁺	Argon atom cation	²P	K_h
230	Kr	Krypton atom	¹S	K_h
231	Kr⁺	Krypton cation	²P	K_h
232	HeLi⁺	Helium Lithium cation
233	NeH	neon hydrogen	²Σ	C_∞v
234	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
235	ArH⁺	Argon hydride cation	¹Σ	C_∞v
236	KrH⁺	Protonated Krypton	¹Σ	C_∞v
237	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
238	Li₂	Lithium diatomic	¹Σ_g	D_∞v
239	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
240	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
241	NaLi	lithium sodium	¹Σ	C_∞v
242	Na₂	Sodium diatomic	¹Σ_g	D_∞h
243	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
244	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
245	LiBe	Lithium Beryllium	²Σ	C_∞v
246	LiMg	Lithium magnesium	²Σ	C_∞v
247	NaBe	Sodium Beryllium	²Σ	C_∞v
248	NaMg	Sodium Magnesium	²Σ	C_∞v
249	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
250	Be₂	Beryllium diatomic	³Π_g	D_∞h
251	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
252	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
253	BeMg	Beryllium Magnesium	¹Σ	C_∞v
254	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
255	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
256	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
257	LiB	Lithium boride	³Π	C_∞v
258	LiAl	Lithium Aluminum
259	NaAl	Sodium aluminum	¹Σ	C_∞v
260	BeB	Beryllium monoboride	²Π	C_∞v
261	B₂	Boron diatomic	³Σ_g	D_∞h
262	B₂	Boron diatomic	¹Σ_g	D_∞h
263	B₂	Boron diatomic	⁵Σ_u	D_∞h
264	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
265	B₂⁺	Boron diatomic cation	²Π	D_∞h
266	BAl	Boron Aluminum	³Σ	C_∞v
267	BGa	Boron Gallium	³Σ	C_∞v
268	AlGa	Aluminum Gallium	³Σ	C_∞v
269	AlGa	Aluminum Gallium	¹Σ	C_∞v
270	Ga₂	Gallium diatomic	³P_iu
271	HBBH	Diborane(2)	³Σ_G	D_∞h
272	LiBH₄	Lithium borohydride	¹A₁	C_3v
273	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
274	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
275	B₂H₆	Diborane	¹A_g	D_2h
276	B₂H₆⁺	Diborane cation
277	Al₂H₆	dialane	¹A_G	D_2h
278	Ga₂H₆	digallane	¹A_G	D_2h
279	LiC	Lithium Carbide	⁴Σ	C_∞v
280	BeC	Beryllium Carbide	³Σ^-	C_∞v
281	BeC	Beryllium Carbide
282	BC	boron monocarbide	⁴Σ^-	C_∞v
283	AlC	Aluminum carbide	⁴Σ	C_∞v
284	BSi	Boron silicide	⁴Σ	C_∞v
285	BSi	Boron silicide	²Σ	C_∞v
286	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
287	C₂	Carbon diatomic	³Π_u	D_∞h
288	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
289	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
290	C₂⁺	carbon diatomic cation	²Π	D_∞h
291	SiC	silicon monocarbide	³Σ	C_∞v
292	SiC	silicon monocarbide	¹Σ	C_∞v
293	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
294	Si₂⁺	silcon diatomic cation	²Π	D_∞h
295	GeC	Germanium monocarbide	¹Σ	C_∞v
296	SiGe	Silicon Germanium
297	C₂H	Ethynyl radical	²Σ	C_∞v
298	C₂H^-	Ethynyl anion	¹Σ	C_∞v
299	C₂H⁺	Ethynyl cation	³Π	C_∞v
300	C₂H₂	Acetylene	¹Σ_g	D_∞h
301	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
302	C₂H₂⁺	acetylene cation
303	CCH₂	vinylidene	³B₂	C_2v
304	H₂CC^-	vinylidene anion
305	HCCH^-	acetylene anion
306	HCCH^-	acetylene anion
307	Si₂H₂	disilyne
308	Si₂H₂	disilyne
309	Si₂H₂	disilyne
310	Si₂H₂	disilyne
311	CH₃Li	methyl lithium	¹A₁	C_3v
312	CH₂BH	methyleneborane	¹A₁	C_2v
313	C₂H₃	vinyl	²A^'	C_s
314	C₂H₃^-	vinyl anion	¹A^'	C_s
315	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
316	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
317	C₂H₄	Ethylene	¹A_g	D_2h
318	C₂H₄^-	Ethylene anion	²A_g	C_2h
319	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
320	C₂H₄⁺	Ethylene cation	²B₃	D₂
321	CH₃CH	methylmethylene	³A^"	C_s
322	Si₂H₄	Disilene
323	Si₂H₄	Disilene
324	Si₂H₄	Disilene
325	CH₃BH₂	methylborane	¹A^'	C_s
326	C₂H₅	Ethyl radical	²A^'	C_s
327	C₂H₅^-	Ethyl anion	¹A^'	C_s
328	C₂H₆	Ethane	¹A_1g	D_3d
329	C₂H₆	Ethane	¹A₁^'	D_3h
330	C₂H₆⁺	ethane cation	²B_g	C_2h
331	C₂H₆⁺	ethane cation	²A_g	C_i
332	Si₂H₆	disilane	¹E_u	D_3d
333	C₂H₇⁺	Ethane, protonated	¹A	C₂
334	LiN	Lithium Nitride	³Σ	C_∞v
335	LiN	Lithium Nitride	¹Σ	C_∞v
336	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
337	LiP	Lithium monophosphide
338	LiP	Lithium monophosphide
339	BeN	Beryllium mononitride	⁴Σ	C_∞v
340	BeN	Beryllium mononitride	²Π	C_∞v
341	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
342	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
343	MgN	Magnesium Nitride
344	MgN	Magnesium Nitride
345	BN^-	boron nitride anion	²Σ	C_∞v
346	BP	Boron monophosphide	³Π	C_∞v
347	BP	Boron monophosphide	¹Σ	C_∞v
348	AlP	Aluminum monophosphide	³Σ	C_∞v
349	AlP	Aluminum monophosphide	³Π	C_∞v
350	AlP	Aluminum monophosphide	¹Σ	C_∞v
351	GaN	Gallium mononitride	³Π	C_∞v
352	GaN	Gallium mononitride	¹Σ	C_∞v
353	GaP	Gallium monophosphide	³Σ	C_∞v
354	GaP	Gallium monophosphide	¹Σ	C_∞v
355	GaAs	Gallium arsenide	³Π
356	GaAs	Gallium arsenide	¹Σ
357	BN	boron nitride	³Π	C_∞v
358	BN	boron nitride	¹Σ	C_∞v
359	BN⁺	boron nitride cation	²Π	C_∞v
360	CN	Cyano radical	²Σ	C_∞v
361	CN^-	cyanide anion	¹Σ	C_∞v
362	CN⁺	Cyano cation	¹Σ	C_∞v
363	SiN^-	silicon mononitride anion	¹Σ	C_∞v
364	SiN⁺	silicon mononitride cation	³Π	C_∞v
365	SiP	Silicon monophosphide	²Π	C_∞v
366	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
367	N₂	Nitrogen diatomic
368	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
369	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
370	PN	Phosphorus mononitride	¹Σ	C_∞v
371	PN^-	phosphorus nitride anion	²Π	C_∞v
372	PN⁺	phosphorus nitride cation	²Π	C_∞v
373	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
374	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
375	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
376	AsN	Arsenic mononitride	¹Σ	C_∞v
377	AsP	Arsenic monophosphide	¹Σ	C_∞v
378	HCN	Hydrogen cyanide	¹Σ	C_∞v
379	HCN^-	Hydrogen cyanide anion	²A^'	C_s
380	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
381	HNC⁺	hydrogen isocyanide cation
382	HCP⁺	Phosphaethyne cation
383	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
384	LiNH₂	lithium amide
385	HBNH	Boranimine	¹Σ	C_∞v
386	CNH₂	Aminomethylidyne radical	²B₂	C_2v
387	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
388	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
389	HCNH	methyleneazane	²A^'	CS cis
390	HCNH	methyleneazane	²A^'	CS trans
391	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
392	H₂NN	Isodiazene
393	N₂H₂	(E)-diazene	¹A_g	C_2h
394	N₂H₂	(Z)-Diazene	¹A₁	C_2v
395	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
396	CH₂NH	Methanimine	¹A^'	C_s
397	CH₂NH⁺	Methanimine cation
398	CHNH₂	aminomethylene
399	CHNH₂⁺	Aminocarbene cation
400	CH₂PH	Phosphaethene	¹A^'	C_s
401	BH₂NH₂	Boranamine
402	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
403	N₂H₄	Hydrazine	¹A	C₂
404	N₂H₄⁺	hydrazine cation	²A_G	C_2h
405	CH₃NH₂	methyl amine	¹A^'	C_s
406	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
407	SiH₃NH₂	Silane, amino
408	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
409	BH₃PH₃	borane phosphine
410	BH₃NH₃	borane ammonia	¹A₁	C_3v
411	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
412	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
413	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
414	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
415	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
416	N₂H₇⁺	ammonia ammonium dimer
417	LiO	lithium oxide	²Σ	C_∞v
418	LiO^-	lithium oxide anion	³Σ	C_∞v
419	LiS	Lithium monosulfide	²Π	C_∞v
420	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
421	NaO	sodium monoxide	²Σ	C_∞v
422	NaS	Sodium sulfide	²Π	C_∞v
423	LiSe	Lithium monoselenide
424	BeO	beryllium oxide	¹Σ	C_∞v
425	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
426	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
427	MgO^-	magnesium oxide anion	²Σ	C_∞v
428	MgO⁺	magnesium oxide cation	²Π	C_∞v
429	MgS^-	magnesium sulfide anion	²Σ	C_∞v
430	MgS⁺	magnesium sulfide cation	²Π	C_∞v
431	BO	boron monoxide	²Σ	C_∞v
432	BO^-	boron monoxide anion	¹Σ	C_∞v
433	ScO	Scandium monoxide	²Σ	C_∞v
434	GaO	Gallium monoxide	²Σ	C_∞v
435	GaS	Gallium monosulfide
436	BO⁺	boron monoxide cation	¹Σ	C_∞v
437	CO	Carbon monoxide	¹Σ	C_∞v
438	CO	Carbon monoxide	³Π	C_∞v
439	CO^-	carbon monoxide anion	²Π	C_∞v
440	CO⁺	carbon monoxide cation	²Σ	C_∞v
441	SiO	Silicon monoxide	¹Σ	C_∞v
442	SiO^-	silicon monoxide anion	²Π	C_∞v
443	SiO⁺	silicon monoxide cation	²Σ	C_∞v
444	SiS	silicon monosulfide	¹Σ	C_∞v
445	SiS^-	silicon monosulfide anion	²Π	C_∞v
446	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
447	TiO	Titanium monoxide	³Δ	C_∞v
448	CSe	Carbon monoselenide	¹Σ	C_∞v
449	GeO	Germanium monoxide	¹Σ	C_∞v
450	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
451	GeS	Germanium monosulfide	¹Σ	C_∞v
452	SiSe	Silicon Monoselenide
453	SiSe⁺	Silicon Monoselenide cation
454	GeSe	Germanium monoselenide
455	NO	Nitric oxide	²Π	C_∞v
456	NO^-	nitric oxide anion	³Σ	C_∞v
457	NO⁺	nitric oxide cation	¹Σ	C_∞v
458	NS	Mononitrogen monosulfide	²Π	C_∞v
459	NS^-	nitrogen sulfide anion	³Σ	C_∞v
460	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
461	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
462	PO	Phosphorus monoxide	²Π	C_∞v
463	PO^-	phosphorus monoxide anion	³Σ	C_∞v
464	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
465	PS	phosphorus sulfide	²Σ	C_∞v
466	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
467	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
468	VO	Vanadium monoxide	⁴Σ^-
469	NSe	Nitrogen monoselenide	²Π	C_∞v
470	AsS	Arsenic monosulfide	²Π	C_∞v
471	PSe	Phosphorus monoselenide	²Π	C_∞v
472	AsSe	Arsenic monoselenide	²Π	C_∞v
473	O₂	Oxygen diatomic	³Σ_g	D_∞h
474	O₂	Oxygen diatomic	¹Δ_g	D_∞h
475	O₂^-	oxygen diatomic anion	²Π	D_∞h
476	O₂^--	dioxygen dianion
477	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
478	SO	Sulfur monoxide	³Σ	C_∞v
479	SO	Sulfur monoxide	¹Σ	C_∞v
480	SO^-	sulfur monoxide anion	²Π	C_∞v
481	SO⁺	sulfur monoxide cation	²Π	C_∞v
482	S₂	Sulfur diatomic	³Σ_g	D_∞h
483	S₂⁺	sulfur diatomic cation	²Π	D_∞h
484	SeO	Selenium monoxide	³Σ	C_∞v
485	Se₂	Selenium diatomic	³Σ_g	D_∞h
486	LiOH	lithium hydroxide	¹Σ	C_∞v
487	BeOH	beryllium monohydroxide	²A^'	C_s
488	BeOH	beryllium monohydroxide	²Σ	C_∞v
489	HBO	Boron hydride oxide	¹Σ	C_∞v
490	HBS	hydrogen boron sulfide	¹Σ	C_∞v
491	COH	Hydroxymethylidyne
492	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
493	HCO	Formyl radical	²A^'	C_s
494	HCO^-	formyl anion	¹A^'	C_s
495	HCO⁺	Formyl cation	¹Σ	C_∞v
496	HCS^-	Thioformyl anion	¹A^'	C_s
497	HNO	Nitrosyl hydride	¹A^'	C_s
498	HNO^-	Nitrosyl hydride anion	²A^"	C_s
499	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
500	NOH	Hydroxyimidogen	³A^"	C_s
501	NOH⁺	O-protonated nitric oxide	²A^'	C_s
502	HNS	Sulfur imide	¹A^'	C_s
503	HNS^-	Sulfur imide anion	²A	C_s
504	HO₂	Hydroperoxy radical	²A^"	C_s
505	HO₂⁺	Hydroperoxy cation	³A^"	C_s
506	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
507	HSO⁺	Sulfur Monoxide, S-protonated
508	SOH	Sulfur Hydroxide
509	SOH⁺	Sulfur Monoxide, protonated
510	HS₂	Thiosulfeno radical	²A^"	C_s
511	H₂CO	Formaldehyde	¹A₁	C_2v
512	H₂CO^-	formaldehyde anion	²A^'	C_s
513	H₂CO^-	formaldehyde anion
514	H₂CO⁺	formaldehyde cation	²B₂	C_2v
515	HOCH	hydroxycarbene	¹A^'	CS trans
516	HOCH	hydroxycarbene	¹A^'	CS cis
517	H₂CS	Thioformaldehyde	¹A₁	C_2v
518	H₂CS^-	thioformaldehyde anion
519	H₂CS^-	thioformaldehyde anion
520	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
521	H₂CSe	Selenoformaldehyde
522	H₂NO	nitroxide	²B₁	C_2v
523	H₂NO	nitroxide	²A^'	C_s
524	H₂O₂	Hydrogen peroxide	¹A	C₂
525	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
526	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
527	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
528	H₂OO	water oxide
529	HOSH	hydrogen thioperoxide
530	H₂S₂	Disulfane	¹A	C₂
531	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
532	H₂Se₂	hydrogen diselenide
533	CH₂OH	Hydroxymethyl radical	²A	C₁
534	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
535	CH₃O^-	methoxy anion	¹A₁	C_3v
536	CH₃O⁺	Methoxy cation	³A₁	C_3v
537	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
538	NH₂OH	hydroxylamine	¹A^'	C_s
539	NH₂OH⁺	Hydroxylamine cation
540	NH₃O	Ammonia Oxide	¹A₁	C_3v
541	H₂POH	Phosphinous acid	¹A₁^'	CS trans
542	H₂POH	Phosphinous acid	¹A₁^'	CS cis
543	H₃PO	Phosphine oxide	¹A₁	C_3v
544	NH₂SH	Thiohydroxylamine
545	CH₃OH	Methyl alcohol	¹A^'	C_s
546	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
547	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
548	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
549	CH₃SH	Methanethiol	¹A^'	C_s
550	CH₃SH⁺	Methanethiol cation	²A^"	C_s
551	SiH₃OH	silanol
552	NH₂OH₂⁺	protonated hydroxylamine
553	NH₃OH⁺	N-protonated hydroxylamine
554	H₂OH₂O	water dimer	¹A^'	C_s
555	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
556	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
557	LiF	lithium fluoride	¹Σ	C_∞v
558	LiCl	lithium chloride	¹Σ	C_∞v
559	NaF	sodium fluoride	¹Σ	C_∞v
560	NaF⁺	sodium fluoride cation	²Σ	C_∞v
561	NaCl	Sodium Chloride	¹Σ	C_∞v
562	LiBr	Lithium Bromide	¹Σ	C_∞v
563	LiF⁺	lithium fluoride cation	²Π	C_∞v
564	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
565	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
566	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
567	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
568	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
569	ZnF	Zinc monofluoride	²Σ	C_∞v
570	BF	Boron monofluoride	¹Σ	C_∞v
571	BF^-	Boron monofluoride anion	²Π	C_∞v
572	BF⁺	Boron monofluoride cation	²Σ	C_∞v
573	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
574	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
575	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
576	BCl⁺	boron monochloride cation	²Σ	C_∞v
577	AlCl	Aluminum monochloride	¹Σ	C_∞v
578	ScF	Scandium monofluoride	¹Σ	C_∞v
579	BBr	Boron monobromide	¹Σ	C_∞v
580	GaF	Gallium monofluoride	¹Σ	C_∞v
581	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
582	AlBr	Aluminum monobromide
583	GaCl	Gallium monochloride	¹Σ_G	C_∞v
584	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
585	GaBr	Gallium monobromide
586	CF	Fluoromethylidyne	²Π	C_∞v
587	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
588	SiF	silicon monofluoride	²Π	C_∞v
589	SiF^-	silicon monofluoride anion	³Σ	C_∞v
590	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
591	SiCl	Clorosilylidyne	²Π	C_∞v
592	SiCl^-	silicon monochloride anion	³Σ	C_∞v
593	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
594	CBr	Carbon monobromide	²Π	C_∞v
595	GeF	Germanium monofluoride	²Π	C_∞v
596	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
597	GeCl	Germanium monochloride	²Π	C_∞v
598	GeCl⁺	Germanium monochloride cation
599	SiBr	Silicon monobromide	²Π	C_∞v
600	SiBr⁺	Silicon monobromide cation
601	NF^-	nitrogen monofluorine anion	²Π	C_∞v
602	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
603	NCl	nitrogen monochloride	³Σ	C_∞v
604	PF^-	phosphorus monofluoride anion	²Π	C_∞v
605	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
606	PCl^-	phosphorus monochloride anion	²Π	C_∞v
607	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
608	AsF	Arsenic monofluoride	³Σ	C_∞v
609	AsF	Arsenic monofluoride	¹Δ	C_∞v
610	NBr	nitrogen monobromide	³Σ^-	C_∞v
611	AsCl	Arsenic monochloride	³Σ	C_∞v
612	PBr	Phosphorus monobromide
613	FO	Oxygen monofluoride	²Π	C_∞v
614	FO^-	flourine oxide anion	¹Σ	C_∞v
615	FO⁺	fluorine monoxide cation	³Σ	C_∞v
616	ClO	Monochlorine monoxide	²Π	C_∞v
617	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
618	SF	Monosulfur monofluoride	²Π	C_∞v
619	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
620	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
621	SCl	sulfur monochloride	²Π	C_∞v
622	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
623	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
624	BrO	Bromine monoxide	²Π	C_∞v
625	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
626	BrO⁺	Bromine monoxide cation
627	SeF	Selenium monofluoride	²Π	C_∞v
628	SBr	Sulfur monobromide radical
629	SBr⁺	Sulfur monobromide cation
630	SeCl	Selenium monochloride	²Π	C_∞v
631	SeBr	Selenium monobromide
632	BrCl	Bromine monochloride	¹Σ	C_∞v
633	F₂	Fluorine diatomic	¹Σ_g	D_∞h
634	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
635	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
636	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
637	ClF⁺	clorine monofluoride cation	²Π	C_∞v
638	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
639	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
640	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
641	BrF	Bromine monofluoride	¹Σ	C_∞v
642	Br₂	Bromine diatomic	¹Σ_g	D_∞h
643	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
644	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
645	HCF	Fluoromethylene	¹A^'	C_s
646	HCF	Fluoromethylene	³A^"	C_s
647	HCCl	Chloromethylene	¹A^'	C_s
648	HCCl	Chloromethylene	³A^"	C_s
649	HSiF	fluorosilylene
650	HSiCl	Chlorosilylene
651	HSiBr	monobromosilylene
652	CHBr	bromomethylene	¹A^'	C_s
653	HOF	Hypofluorous acid	¹A^'	C_s
654	HOCl	hypochlorous acid	¹A^'	C_s
655	HOCl⁺	hypochlorous acid cation
656	HOBr	Hypobromous acid	¹A^'	C_s
657	HOBr⁺	Hypobromous acid cation	²A^"	C_s
658	F₂H⁺	Fluorine, protonated	¹A^'	C_s
659	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
660	ClFH⁺	Chlorine fluoride, F-protonated
661	FClH⁺	Chlorine fluoride, Cl-protonated
662	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
663	CH₂Br	bromomethyl radical
664	CH₂F	fluoromethyl radical	²A	C_s
665	CH₂F⁺	fluoromethyl cation
666	CH₂Cl⁺	chloromethyl cation
667	CH₂Cl	chloromethyl radical	²B₁	C_2v
668	NH₂Cl	chloramine	¹A^'	C_s
669	CH₃F⁺	methyl fluoride cation
670	CD₃F	methylfluoride-d3	¹A₁	C_3v
671	CH₃F	Methyl fluoride	¹A₁	C_3v
672	CD₃Cl	methyl chloride d3	¹A₁	C_3v
673	CH₃Cl	Methyl chloride	¹A₁	C_3v
674	CH₃Cl⁺	Methyl chloride cation
675	SiH₃F	monofluorosilane	¹A₁	C_3v
676	SiH₃Cl	chlorosilane	¹A₁	C₁
677	CH₃Br	methyl bromide	¹A₁	C_3v
678	GeH₃F	monofluorogermane
679	GeH₃Cl	monochlorogermane
680	NH₃Cl⁺	protonated monochloroammonia
681	CH₃ClH⁺	methyl chloride, protonated
682	NH₄Cl	Ammonium chloride
683	LiNe⁺	Lithium Neon cation
684	Ne₂	Neon diatomic	¹Σ_g	D_∞h
685	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
686	Ar₂	Argon diatomic	¹S_g	D_∞h
687	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
688	Li₃	Lithium trimer	²B₂	C_2v
689	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
690	C₃	carbon trimer	¹Σ_g	D_∞h
691	C₃	carbon trimer	¹A₁	C_2v
692	SiC₂	Silicon dicarbide
693	C₃H₃^-	Propargyl anion	¹A^'	C_s
694	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
695	C₃H₄	cyclopropene	¹A₁	C_2v
696	CH₂CCH₂	allene	¹A₁	D_2d
697	CH₃CCH	propyne	¹A^'	C_3v
698	C₃H₅	Allyl radical	²A₂	C_2v
699	CH₃CHCH	1-propenyl radical	²A^'	C_s
700	C₃H₆	Cyclopropane	¹A₁^'	D_3h
701	CH₂CHCH₃	Propene	¹A^'	C_s
702	C₃H₇	n-Propyl radical	²A^"	C₁
703	C₃H₇⁺	cyclopropane, protonated
704	CH₃CHCH₃	Isopropyl radical	²A	C₂
705	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
706	C₃H₈	Propane	¹A₁	C_2v
707	Si₃H₈	trisilane
708	LiCN	lithium cyanide	¹Σ	C*V LiCN
709	LiCN	lithium cyanide	¹A^'	C_s
710	LiCN	lithium cyanide	¹Σ	C*V LiNC
711	NaCN	Sodium Cyanide	¹Σ	C_∞v
712	NaCN	Sodium Cyanide	¹A	C_s
713	NaCN	Sodium Cyanide	¹Σ	C_∞v
714	ZnCN	Zinc monocyanide	²Σ	C_∞v
715	ZnNC	Zinc isocyanide	²Σ	C_∞v
716	AlCN	Aluminum monocyanide
717	AlNC	Aluminum isocyanide
718	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
719	NCN	Cyanoimidogen	³Σ_g	D_∞h
720	NCN	Cyanoimidogen	¹Σ_g	D_∞h
721	N₃	azide radical	²Π_g	D_∞h
722	N₃⁺	azide cation	³Σ_g	D_∞h
723	N₃⁺	azide cation	³Σ	C_∞v
724	HCCN	cyanomethylene	³Σ	C_∞v
725	HCCN	cyanomethylene
726	HN₃	hydrogen azide	¹A^'	C_s
727	HNCNH	diiminomethane	¹A	C₂
728	HNNNH⁺	1,2-Triazadienium
729	NH₂NN⁺	hydrazoic acid, protonated
730	CH₃CN	Acetonitrile	¹A₁	C_3v
731	CH₃CN^-	acetonitrile anion	²E	C_3v
732	HCNCH₂⁺	2H-Azirine cation
733	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
734	NH₂CNH⁺	cyanamide, cn protonated
735	NH₃CN⁺	cyanamide, amine protonated
736	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
737	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
738	CH₃CH₂NH₂	Ethylamine
739	Li₂O	dilithium oxide	¹Σ_g	D_∞h
740	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
741	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
742	Li₂S	dilithium sulfide	¹A₁	C_2v
743	Na₂O	disodium monoxide	¹Σ_g	Linear
744	Na₂O	disodium monoxide	¹A₁	C_2v
745	Na₂S	Sodium sulfide
746	Na₂S	Sodium sulfide
747	LiO₂	Lithium dioxide
748	NaO₂	Sodium superoxide
749	CCO	Dicarbon monoxide	³Σ	C_∞v
750	CCO	Dicarbon monoxide	¹Π	C_∞v
751	NCO	isocyanato radical	²Π	C_∞v
752	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
753	N₂O	Nitrous oxide	¹Σ	C_∞v
754	N₂O^-	Nitrous oxide anion	²A^'	C_s
755	NNS	Nitrogen sulfide	¹Σ	C_∞v
756	CO₂	Carbon dioxide	¹Σ_g	D_∞h
757	CO₂^-	Carbon dioxide anion	²A₁	C_2v
758	OCS	Carbonyl sulfide	¹Σ	C_∞v
759	CS₂	Carbon disulfide	¹Σ_g	D_∞h
760	CS₂^-	Carbon disulfide anion	²A₁	C_2v
761	TiO₂	Titanium dioxide	¹A₁	C_2v
762	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
763	OCSe	Carbonyl selenide	¹Σ	C_∞v
764	SCSe	Carbon sulfide selenide
765	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
766	NO₂	Nitrogen dioxide	²A₁	C_2v
767	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
768	NSO	sulfinyl amidogen
769	SNO	Nitrogen oxide sulfide
770	O₃	Ozone	¹A₁	C_s
771	SO₂	Sulfur dioxide	¹A₁	C_2v
772	SSO	Disulfur monoxide	¹A^'	C_s
773	S₃	Sulfur trimer	¹A₁	C_2v
774	S₃	Sulfur trimer
775	S₃⁺	Sulfur trimer cation	²B₂	C_2v
776	SeO₂	Selenium dioxide	¹A₁	C_2v
777	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
778	HCNO	fulminic acid	¹Σ	C_∞v
779	HCOO	formate neutral radical	²A^'	C_s
780	HOCO	Hydrocarboxyl radical	¹A^'	cis
781	HOCO	Hydrocarboxyl radical	¹A^'	trans
782	O₃H⁺	protonated ozone	¹A^'	C_s
783	O₃H⁺	protonated ozone
784	C₂H₂O	Oxirene	¹A₁	C_2v
785	CH₂CO	Ketene	¹A₁	C_2v
786	CH₂CS	Thioketene
787	Be(OH)₂	Beryllium hydroxide
788	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
789	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
790	NH₂NO	Nitrosamide	¹A	C₁
791	H₂COO	Dioxymethyl radical	²A^'	C_s
792	H₂COO⁺	dioxymethyl cation	²A^'	C_s
793	HCOOH	Formic acid	¹A^'	C_s
794	HCOOH	Formic acid
795	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
796	BH₃CO	Borane carbonyl	¹A₁	C_3v
797	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
798	CH₂COH⁺	ketene, protonated
799	CH₃CO⁺	acetyl cation	¹A₁	C_3v
800	CH₂NOH	formaldoxime	¹A^'	C_s
801	CH₃NO	nitrosomethane	¹A^'	C_s
802	CHONH₂	formamide	¹A	Non-Planar
803	CNOH₃	1,2-oxaziridine	¹A	C₁
804	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
805	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
806	NHCHSH	Methanimidothioic acid
807	C₂H₄O	Ethylene oxide	¹A₁	C_2v
808	C₂H₄O⁺	ethylene oxide cation
809	CH₃CHO	Acetaldehyde	¹A^'	C_s
810	CH₃CHO⁺	acetaldehyde cation
811	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
812	C₂H₄S	Thiirane	¹A₁	C_2v
813	CH₂CHSH	Ethenethiol
814	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
815	NH₂CHOH⁺	Formamide, O-protonated
816	CH₃SSH	Hydrogen methyl disulfide
817	HSCH₂SH	Methanedithiol
818	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
819	CH₃CH₂O	Ethoxy radical	²A^'	C_s
820	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
821	CH₃CH₂OH	Ethanol	¹A^'	C_s
822	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
823	CH₃CH₂SH	ethanethiol	¹A^'	C_s
824	CH₃CH₂SH	ethanethiol	¹A	C₁
825	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
826	CH₃SCH₃⁺	dimethyl sulfide cation
827	CNF	iso cyanogen fluoride	¹Σ	C_∞v
828	BrCN	Cyanogen bromide	¹Σ	C_∞v
829	FBO	Boron monofluoride monoxide
830	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
831	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
832	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
833	BeBr₂	Beryllium bromide
834	FCO	Carbonyl fluoride	²A^'	C_s
835	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
836	ClCO	carbonyl monochloride	²A^'	C_s
837	BF₂	Boron difluoride radical	²A₁	C_2v
838	FNO	Nitrosyl fluoride	¹A^'	C_s
839	ClNO	Nitrosyl chloride	¹A^'	C_s
840	FNS	Thionitrosyl fluoride	¹A^'	C_s
841	FSN	Thiazyl fluoride	¹A^'	C_s
842	OPCl	Phosphorus oxychloride
843	CF₂	Difluoromethylene	¹A₁	D_∞h
844	CFCl	chlorofluoromethylene	¹A^'	C_s
845	SiF₂	Silicon difluoride	¹A₁	C_2v
846	SiF₂	Silicon difluoride	³B₁	C_2v
847	GeF₂	Germanium difluoride	¹A₁	C_2v
848	GeCl₂	Germanium dichloride	¹A₁	C_2v
849	OClO	Chlorine dioxide	²B₁	D_∞h
850	OClO^-	Chlorine dioxide anion	¹A^'	C_s
851	ClSO	Sulfur chloride oxide	²A^"	C_s
852	BrOO	Bromine dioxide
853	PF₂	Phosphorus difluoride
854	PF₂⁺	Phosphorus difluoride cation
855	FClO	chlorosyl fluoride	¹A^'	C_s
856	ClOF	Chlorine hypofluorite	¹A^'	C_s
857	SF₂	sulfur difluoride	¹A₁	C_2v
858	SF₂^-	sulfur difluoride anion	²Π	D_∞h
859	SCl₂	Sulfur dichloride	¹A₁	C_2v
860	SeF₂	Selenium difluoride
861	SeCl₂	Selenium Dichloride
862	SBr₂	Sulfur dibromide
863	SeBr₂	Selenium dibromide
864	Br₃^-	tribromide anion
865	SFCl	Sulfur chloride fluoride
866	HCCF	Fluoroacetylene	¹Σ	C_∞v
867	HFCO⁺	formyl fluoride cation	²A^'	C_s
868	COHCl	Formyl chloride	¹A^'	C_s
869	CHF₂	difluoromethyl radical	²A	C_s
870	CHF₂⁺	difluoromethyl cation
871	CHFCl	Chlorofluoromethyl radical
872	CHFCl⁺	Chlorofluoromethyl cation
873	CHCl₂⁺	dichloromethyl cation
874	HOClO	Chlorous acid	¹A	C₁
875	NHF₂	difluoramine
876	NHCl₂	dichloroamine
877	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
878	SiH₂F₂	difluorosilane
879	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
880	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
881	CH₂Br₂	dibromomethane	¹A₁	C_2v
882	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
883	CH₃MgBr	Methyl Magnesium Bromide
884	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
885	CH₂FOH	fluoromethanol
886	C₂H₅Br	Ethyl bromide	¹A^'	C_s
887	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
888	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
889	C₄	Carbon tetramer	³Σ_g	D_∞h
890	C₄	Carbon tetramer
891	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
892	C₄H₄	cyclobutadiene	¹A_g	D_2h
893	C₄H₄	Tetrahedrane
894	C₄H₆	1-Methylcyclopropene	¹A	C₁
895	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
896	Li₃N	trilithium nitride	¹A^'	D_3h
897	C₂N₂	Cyanogen	¹Σ_g	D_∞h
898	As₄	Arsenic tetramer	¹A₁	T_d
899	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
900	H₂CNCN	cyanamide, methylene
901	HNCCNH	Ethenediimine
902	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
903	C₂H₅CN	ethyl cyanide	¹A^'	C_s
904	CH₅N₃	Guanidine	¹A	C₁
905	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
906	CH₇N₃	triaminomethane
907	N(SiH₃)₃	trisilylamine
908	Na₂O₂	disodium dioxide
909	C₃O	Tricarbon monoxide	¹Σ	C_∞v
910	ONNO	NO dimer	¹A_g	trans C2H
911	ONNO	NO dimer	¹A₁	cis C2V
912	S₂N₂	Disulfur dinitride	¹A_G	D_2h
913	NO₃^-	nitrate anion	¹A₁^'	D_3h
914	SO₃	Sulfur trioxide	¹A₁^'	D_3h
915	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
916	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
917	SO₃^--	Sulfate dianion
918	S₄	Sulfur tetramer
919	S₄	Sulfur tetramer
920	S₄	Sulfur tetramer
921	HNO₃	Nitric acid	¹A^'	C_s
922	C₃H₂O	Propadienal
923	C₃H₂O	Propadienal
924	C₂H₂O₂	Ethanedial	¹A_g	C_2h
925	CH₃NCO	methylisocyante
926	CH₃NO₂	Methane, nitro-	¹A^'	C_s
927	H₃AlO₃	Aluminum hydroxide
928	CH₂CHCHO	Acrolein	¹A^'	C_s
929	CH₂CHCHO	Acrolein
930	NH₂CONH₂	Urea	¹A₁	C_2v
931	CH₃COCH₂	Acetonyl radical	²A^"	C_s
932	CH₃CH₂CHO	Propanal	¹A^'	C_s
933	CH₃COCH₃	Acetone	¹A₁	C_2v
934	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
935	C₃H₇OH	1-Propanol
936	Li₂F₂	Lithium fluoride dimer
937	CF₂O	Carbonic difluoride	¹A₁	C_2v
938	CF₂O⁺	Carbonic difluoride cation
939	COFCl	Carbonic chloride fluoride	¹A^'	C_s
940	Cl₂CS	Thiophosgene	¹A₁	C_2v
941	BF₃	Borane, trifluoro-	¹A^'	D_3h
942	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
943	BF₃⁺	boron trifluoride cation
944	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
945	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
946	BCl₃⁺	Boron Trichloride cation
947	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
948	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
949	CF₂Cl	difluorochloromethyl radical
950	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
951	CFCl₂	dichlorofluoromethyl radical
952	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
953	ClO₂F	Chloryl fluoride	¹A^'	C_s
954	SSCl₂	Thiothionyl chloride
955	NF₃	Nitrogen trifluoride	¹A₁	C_3v
956	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
957	NF₃^-	Nitrogen trifluoride anion	²A	C_s
958	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
959	NCl₃	nitrogen trichloride	¹A₁	C_3v
960	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
961	PBr₃	Phosphorus tribromide	¹A₁	C_3v
962	SF₃	Sulfur trifluoride	²A^'	C_s
963	HClO₃	Chloric Acid	¹A^'	C_s
964	HClO₃	Chloric Acid	¹A	C₁
965	CHF₃	Methane, trifluoro-	¹A₁	C_3v
966	SiHF₃	trifluorosilane
967	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
968	CHFClBr	fluorochlorobromomethane	¹A	C₁
969	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
970	AsF₃H⁺	Arsenic trifluoride, protonated
971	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
972	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
973	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
974	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
975	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
976	CH₂CHCH₂F	Allyl Fluoride
977	CH₂CHCH₂F	Allyl Fluoride
978	CH₃CHCHF	trans-1-Fluoro-1-propene
979	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
980	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
981	B₅H₉	pentaborane9
982	C₅H₄	pentatetraene
983	C₅H₈	Bicyclo[1.1.1]pentane
984	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
985	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
986	B₂O₃	diboron trioxide
987	B₂O₃	diboron trioxide
988	C₃H₂O₂	Propiolic acid	¹A^'	C_s
989	C₃H₃NO	Isoxazole	¹A^'	C_s
990	C₄H₄O	Furan	¹A₁	C₂
991	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
992	CH₂CHSCHCH₂	Divinyl sulfide
993	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
994	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
995	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
996	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
997	GeF₄	Germanium tetrafluoride	¹A₁	T_d
998	CCl₄	Carbon tetrachloride	¹A₁	T_d
999	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1000	CH₂ClCCCl	1,3-dichloropropyne
1001	CHCl₂CCH	3,3-dichloropropyne
1002	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1003	C₂H₂N₂O	Furazan
1004	C₆H₆	Benzene	¹A_1g	D_6h
1005	C₃H₂O₃	vinylene carbonate
1006	C₅H₆O	2H-Pyran
1007	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1008	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1009	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1010	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1011	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1012	C₅H₄O₂	furfural	¹A^'	OCCO cis
1013	C₅H₄O₂	furfural	¹A^'	OCCO trans
1014	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1015	C₈H₈	cubane	¹A_1G	O_h
1016	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1017	C₆H₅CHO	benzaldehyde	¹A^'	C_s

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	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	NaH^-	sodium hydride anion	nah-
17	KH	Potassium hydride	kh
18	KH⁺	Potassium hydrogen cation	kh+
19	CuH	Copper monohydride	cuh
20	Ca	Calcium atom	ca
21	Ca^-	Calcium atom anion	ca-
22	Ca⁺	Calcium atom cation	ca+
23	Zn	Zinc atom	zn
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	CaH	Calcium monohydride	cah
27	CaH⁺	Calcium monohydride cation	cah+
28	ZnH	Zinc monohydride	znh
29	CaH₂	Calcium Hydride	cah2
30	ZnH₂	Zinc hydride	znh2
31	AlH	aluminum monohydride	alh
32	ScH⁺	Scandium monohydride cation	sch+
33	BH₂	boron dihydride	bh2
34	AlH₂	aluminum dihydride	alh2
35	AlH₂^-	aluminum dihydride anion	alh2-
36	AlH₂⁺	aluminum dihydride cation	alh2+
37	AlH₄^-	Aluminum tetrahydride anion	alh4-
38	Ti	Titanium atom	ti
39	Ti^-	Titanium atom anion	ti-
40	Ti⁺	Titanium atom cation	ti+
41	Sn	Tin atom	sn
42	Sn⁺	Tin cation	sn+
43	SiH₂	silicon dihydride	sih2
44	SiH₂^-	silicon dihydride anion	sih2-
45	SiH₂⁺	silicon dihydride cation	sih2+
46	SiH₃^-	Silyl anion	sih3-
47	CH₄^-	Methane anion	ch4-
48	SiH₄⁺	Silane cation	sih4+
49	SnH₄	Stannane	snh4
50	Sb	Antimony atom	sb
51	NH	Imidogen	nh
52	SbH	Antimony monohydride	sbh
53	ND₂	Amidogen-d2	nd2
54	PH₂	Phosphino radical	ph2
55	PH₂^-	Phosphino anion	ph2-
56	PH₂⁺	Phosphino cation	ph2+
57	ND₃	Ammonia-d3	nd3
58	SbH₃	Stibine	sbh3
59	Cr	Chromium atom	cr
60	Te	Tellurium atom	te
61	Te⁺	Tellurium atom cation	te+
62	DO	Hydroxyl-d	od
63	DS	Mercapto-d	ds
64	CrH	Chromium hydride	crh
65	TeH	Telluryl radical	teh
66	D₂O	Deuterium oxide	d2o
67	D₂S	Hydrogen sulfide-d2	d2s
68	H₂Te	Hydrogen Telluride	h2te
69	Mn	Manganese atom	mn
70	I	Iodine atom	iodine
71	I^-	Iodine atom anion	iodine-
72	I⁺	Iodine atom cation	iodine+
73	DCl	Hydrochloric acid-d	dcl
74	HI	Hydrogen iodide	hi
75	HI⁺	Hydrogen iodide cation	hi+
76	H₂F⁺	dihydrogen fluoride cation	h2f+
77	H₂I⁺	Iodonium	h2i+
78	Fe	Iron atom	fe
79	Xe	Xenon atom	xe
80	XeH⁺	Xenon, protonated	xeh+
81	Co	Cobalt atom	cobalt
82	Ni	Nickel atom	ni
83	NaLi^-	lithium sodium anion	lina-
84	NaLi⁺	lithium sodium cation	lina+
85	LiK	Lithium Potassium	lik
86	NaK	Sodium Potassium	nak
87	NaK⁺	Sodium Potassium diatomic cation	nak+
88	K₂	Potassium diatomic	k2
89	Cu₂	Copper diatomic	cu2
90	Ca₂	Calcium diatomic	ca2
91	Al₂	Aluminum diatomic	al2
92	Al₂^-	aluminum diatomic anion	al2-
93	Al₂⁺	aluminum diatomic cation	al2+
94	CaC	Calcium monocarbide	cac
95	BC^-	boron monocarbide anion	bc-
96	BC⁺	boron monocarbide cation	bc+
97	SiC^-	silicon monocarbide anion	sic-
98	SiC⁺	silicon monocarbide cation	sic+
99	Si₂	Silicon diatomic	si2
100	Ge₂	Germanium diatomic	ge2
101	ZnCH₂	Zinc methylene	znch2
102	CCH₂	vinylidene	vinylidene
103	CuCH₃	monomethyl copper	cuch3
104	ZnCH₃	Zinc monomethyl	znch3
105	CH₂SiH₂	silaethylene	ch2sih2
106	C₂H₅⁺	Ethyl cation	c2h5+
107	CH₃SiH₃	methyl silane	ch3sih3
108	GeH₃CH₃	methyl germane	geh3ch3
109	BeN^-	Beryllium mononitride anion	ben-
110	AlN^-	aluminum mononitride anion	aln-
111	AlN⁺	aluminum mononitride cation	aln+
112	AlN	Aluminum nitride	aln
113	CP	Carbon monophosphide	cp
114	CP^-	carbon monophosphide anion	cp-
115	CP⁺	carbon monophosphide cation	cp+
116	SiN	Silicon nitride	sin
117	SiP^-	Silicon monophosphide anion	sip-
118	SiP⁺	Silicon monophosphide cation	sip+
119	TiN	Titanium mononitride	tin
120	SbN	Antimony nitride	sbn
121	As₂	Arsenic diatomic	as2
122	HNB	hydrogen nitrogen boron	hnb
123	HNC	hydrogen isocyanide	hnc
124	HCP	Phosphaethyne	hcp
125	NNH	Dinitrogen monohydride	nnh
126	HPO	Hydrogen phosphorus oxide	hpo
127	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
128	H₂CN⁺	hydrocyanonium cation	h2cn+
129	P₂H₄	Diphosphine	p2h4
130	CH₃PH₂	Methyl phosphine	ch3ph2
131	LiO^-	lithium oxide anion	lio-
132	LiO⁺	lithium oxide cation	lio+
133	NaO^-	sodium oxide anion	nao-
134	NaO⁺	sodium oxide cation	nao+
135	KO	Potassium monoxide	ko
136	KO⁺	Potassium monoxide cation	ko+
137	CuO	Copper Monoxide	cuo
138	BeS	beryllium sulfide	bes
139	MgO	magnesium oxide	mgo
140	CaO	Calcium monoxide	cao
141	MgS	magnesium sulfide	mgs
142	CaS	Calcium sulfide	cas
143	ZnO	zinc monoxide	zno
144	ZnS	Zinc sulfide	zns
145	BeS^-	Beryllium monosulfide anion	bes-
146	BeS⁺	Beryllium monosulfide cation	bes+
147	AlO	Aluminum monoxide	alo
148	AlO^-	Aluminum monoxide anion	alo-
149	AlO⁺	aluminum monoxide cation	alo+
150	BS	boron sulfide	bs
151	BS^-	boron monosulfide anion	bs-
152	BS⁺	boron monosulfide cation	bs+
153	AlS	Aluminum sulfide	als
154	AlS^-	aluminum monosulfide anion	als-
155	AlS⁺	aluminum monosulfide cation	als+
156	CS	carbon monosulfide	cs
157	CS^-	carbon monosulfide anion	cs-
158	CS⁺	carbon monosulfide cation	cs+
159	CSe^-	Carbon monoselenide anion	cse-
160	CSe⁺	Carbon monoselenide cation	cse+
161	AsO	Arsenic monoxide	aso
162	S₂^-	sulfur diatomic anion	s2-
163	SeO^-	selenium monoxide anion	seo-
164	SeO⁺	selenium monoxide cation	seo+
165	SeS	Selenium monosulfide	ses
166	SeS^-	selenium monosulfide anion	ses-
167	SeS⁺	selenium monosulfide cation	ses+
168	TeO	Tellurium monoxide	teo
169	Se₂^-	selenium diatomic anion	se2-
170	Se₂⁺	selenium diatomic cation	se2+
171	Te₂	Tellurium diatomic	te2
172	NaOH	sodium hydroxide	naoh
173	KOH	Potassium hydroxide	koh
174	MgOH	magnesium hydroxide	mgoh
175	CaOH	Calcium monohydroxide	caoh
176	HCS	Thioformyl radical	hcs
177	HCS⁺	Thioformyl cation	hcs+
178	HO₂^-	Hydroperoxy anion	ho2-
179	CH₃O	Methoxy radical	ch3o
180	CH₃S	thiomethoxy	ch3s
181	NH₃S	sulfidoazane	nh3s
182	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
183	CH₃SeH	Methane selenol	ch3seh
184	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
185	H₂ONH₃	Water Ammonia Dimer	h2onh3
186	LiCl^-	lithium chloride anion	licl-
187	LiCl⁺	lithium chloride cation	licl+
188	NaF^-	sodium fluoride anion	naf-
189	KF	Potassium Fluoride	kf
190	NaCl^-	sodium chloride anion	nacl-
191	NaCl⁺	sodium chloride cation	nacl+
192	KCl	Potassium Chloride	kcl
193	CuF	Copper monofluoride	cuf
194	LiBr^-	lithium bromide anion	libr-
195	LiBr⁺	lithium bromide cation	libr+
196	CuCl	Copper monochloride	cucl
197	NaBr	Sodium Bromide	nabr
198	NaBr^-	sodium bromide anion	nabr-
199	NaBr⁺	sodium bromide cation	nabr+
200	KBr	Potassium Bromide	kbr
201	LiI	Lithium Iodide	lii
202	NaI	Sodium Iodide	nai
203	KI	Potassium Iodide	ki
204	LiF^-	lithium fluoride anion	lif-
205	BeF	Beryllium monofluoride	bef
206	BeF⁺	Beryllium monofluoride cation	bef+
207	BeCl	beryllium monochloride	becl
208	MgF	Magnesium monofluoride	mgf
209	CaF	Calcium monofluoride	caf
210	MgCl	magnesium monochloride	mgcl
211	CaCl	calcium monochloride	cacl
212	TiCl	Titanium Monochloride	ticl
213	ZnF^-	Zinc monofluoride anion	znf-
214	ZnF⁺	Zinc monofluoride cation	znf+
215	ZnCl	Zinc monochloride	zncl
216	CaBr	Calcium monobromide	cabr
217	BeCl^-	beryllium monochloride anion	becl-
218	BeCl⁺	beryllium monochloride cation	becl+
219	BCl	boron monochloride	bcl
220	BCl^-	boron monochloride anion	bcl-
221	AlCl^-	aluminum monochloride anion	alcl-
222	AlCl⁺	aluminum monochloride cation	alcl+
223	AlI	Aluminum monoiodide	ali
224	CF^-	carbon monofluoride anion	cf-
225	CCl	carbon monochloride	ccl
226	CCl^-	carbon monochloride anion	ccl-
227	CCl⁺	carbon monochloride cation	ccl+
228	NF	nitrogen fluoride	nf
229	NCl^-	nitrogen monochloride anion	ncl-
230	NCl⁺	nitrogen monochloride cation	ncl+
231	PF	phosphorus monofluoride	pf
232	PCl	phosphorus chloride	pcl
233	SbF	Antimony monofluoride	sbf
234	SbCl	Antimony monochloride	sbcl
235	ClO^-	chlorine monoxide anion	clo-
236	IO	Iodine monoxide	io
237	ClF^-	clorine monofluoride anion	clf-
238	BrF^-	bromine fluoride anion	brf-
239	BrF⁺	bromine fluoride cation	brf+
240	BrCl^-	bromine chloride anion	brcl-
241	BrCl⁺	bromine chloride cation	brcl+
242	IF	Iodine monofluoride	if
243	ICl	Iodine monochloride	icl
244	IBr	Iodine monobromide	ibr
245	I₂	Iodine diatomic	i2
246	I₂⁺	Iodine diatomic cation	i2+
247	DOCl	Hypochlorous acid-d	docl
248	HOI	Hypoiodous acid	hoi
249	FHF	Hydrogen difluoride	fhf
250	NH₂F	monofluoroamine	nh2f
251	H₂F₂	Hydrogen fluoride dimer	h2f2
252	SiH₃Br	bromosilane	sih3br
253	CH₃I	methyl iodide	ch3i
254	SiH₃I	Silyl Iodide	sih3i
255	C₃⁺	carbon trimer cation	c3+
256	C₃H₃	cyclopropenyl radical	cpr
257	C₃H₃	Propargyl radical	propargyl
258	C₃H₃⁺	Propargyl cation	c3h3+
259	C₃H₅⁺	Allyl cation	allyl+
260	Zn(CH₃)₂	dimethyl zinc	dmz
261	SiH₂(CH₃)₂	dimethylsilane	dms
262	KCN	Potassium cyanide	kcn
263	CuCN	Copper cyanide	cucn
264	CNN	Diazocarbene	cnn
265	N₃^-	azide anion	n3-
266	HCNN	diazomethyl radical	hcnn
267	HN₃	hydrogen azide	hn3
268	HN₃⁺	Hydrazoic acid cation	hn3+
269	CH₂N₂	diazirine	ch2n2
270	CH₂NN	diazomethane	ch2nn
271	NH₂CN	cyanamide	cyanamide
272	CH₃CN⁺	Acetonitrile cation	ch3cn+
273	CH₃NC	methyl isocyanide	ch3nc
274	CHNCH₂	2H-Azirine	c157164
275	CHNHCH	1H-Azirine	chnhch
276	H₂CCNH	Ethenimine	ch2cnh
277	H₂CNCH	methyleneaminomethylene	ch2nch
278	HCCNH₂	Ethynamine	hccnh2
279	NCNH₃⁺	Cyanamide, protonated	ncnh3+
280	CH₂CHNH	vinylazine	ch2chnh
281	NHCHNH₂	aminomethanimine	cn2h4
282	C₂H₅N	Aziridine	c2h5n
283	CH₂CHNH₂	aminoethene	aminoethene
284	CH₂NCH₃	N-methylmethanimine	nmm
285	CH₃CHNH	ethanimine	ethanimine
286	NH₂BHNH₂	diaminoborane	nh2bhnh2
287	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
288	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
289	CH₃NHCH₃	Dimethylamine	ch3nhch3
290	CH₃PHCH₃	dimethylphosphine	ch3phch3
291	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
292	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
293	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
294	CNO^-	fulminate	cno-
295	NCO^-	cyanate	nco-
296	SCN	thiocyanato radical	scn
297	SCN^-	thiocyanide anion	scn-
298	BO₂	Boron dioxide	bo2
299	BO₂⁺	Boron dioxide cation	bo2+
300	N₂O⁺	Nitrous oxide cation	n2o+
301	PPO	Phosphorus oxide phosphide	ppo
302	CO₂⁺	Carbon dioxide cation	co2+
303	OCS⁺	Carbonyl sulfide cation	cos+
304	SiO₂	silicon dioxide	sio2
305	CS₂⁺	Carbon disulfide cation	cs2+
306	SiS₂	Silicon disulfide	sis2
307	CSe₂	Carbon diselenide	cse2
308	SCTe	Carbon sulfide Telluride	scte
309	NO₂^-	Nitrogen dioxide anion	no2-
310	PO₂	Phosphorus dioxide	po2
311	PO₂^-	Phosphorus dioxide anion	po2-
312	PO₂⁺	Phosphorus dioxide cation	po2+
313	AsO₂	Aresenic dioxide	aso2
314	O₃^-	Ozone anion	o3-
315	O₃⁺	Ozone cation	o3+
316	SO₂^-	Sulfur dioxide anion	so2-
317	SO₂⁺	Sulfur dioxide cation	so2+
318	S₃^-	Sulfur trimer anion	s3-
319	TeO₂	Tellurium Dioxide	teo2
320	HCCO	ketenyl radical	ketenyl
321	CS₂H⁺	Carbon disulfide, protonated	cs2h+
322	HNCO	Isocyanic acid	hnco
323	HOCN	cyanic acid	hocn
324	HNCS	Isothiocyanic acid	hncs
325	HSCN	thiocyanic acid	hscn
326	HCO₂^-	formate anion	hco2-
327	HNNO	nitrosoazane	hnno
328	HNNO⁺	Nitrous oxide, N-protonated	hnno+
329	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
330	HOCO⁺	Hydrocarboxyl cation	hoco+
331	HNO₂	Nitrous acid	hno2
332	HNO₂⁺	nitrous acid cation	hno2+
333	SO₂H⁺	protonated sulfur dioxide	so2h+
334	CH₂CO⁺	Ketene cation	ch2co+
335	HCCOH	ethynol	hccoh
336	CH₂O₂	Dioxirane	diox
337	H₂O₃	Hydrogen trioxide	h2o3
338	HSSSH	trisulfane	hsssh
339	NaOCH₃	Sodium methoxide	naoch3
340	CH₂CHO	Vinyloxy radical	ch2cho
341	CH₃CO	Acetyl radical	ch3co
342	CH₃CO^-	Acetyl anion	ch3co-
343	CHSNH₂	thioformamide	chsnh2
344	CH₂OOH	CH2OOH radical	ch2ooh
345	CH₃OO	methylperoxy radical	ch3oo
346	CH₃OO^-	methylperoxy anion	ch3oo-
347	CH₃OO⁺	methylperoxy cation	ch3oo+
348	CH₂CHOH	ethenol	ch2choh
349	CH₃CHS	Thioacetaldehyde	ch3chs
350	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
351	CH₂(OH)₂	methanediol	ch2o2h2
352	CH₃OOH	Methyl peroxide	ch3ooh
353	H₂OH₂CO	water formaldehyde dimer	h2oh2co
354	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
355	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
356	CH₃OCH₂	methoxymethyl radical	ch3och2
357	NH₂CH₂OH	aminomethanol	nh2ch2oh
358	CH₃SeCH₃	dimethylselenide	dmse
359	CH₃OHH₂O	methanol water dimer	ch3ohh2o
360	H₂OCH₃OH	water methanol dimer	h2och3oh
361	CuF₂	Copper difluoride	cuf2
362	ZnF₂	Zinc difluoride	znf2
363	FCN	Cyanogen fluoride	fcn
364	ClCN	chlorocyanogen	clcn
365	ICN	Cyanogen iodide	icn
366	MgCl₂	Magnesium dichloride	mgcl2
367	CaCl₂	Calcium Chloride	cacl2
368	ZnCl₂	Zinc dichloride	zncl2
369	CaBr₂	Calcium dibromide	cabr2
370	CaF₂	Calcium difluoride	caf2
371	BrNO	Nitrosyl bromide	brno
372	INO	Nitrosyl iodide	ino
373	CF₂^-	Difluoromethylene anion	cf2-
374	CF₂⁺	Difluoromethylene cation	cf2+
375	SiF₂⁺	Silicon difluoride cation	sif2+
376	CCl₂	dichloromethylene	ccl2
377	CCl₂^-	dichloromethylene anion	ccl2-
378	CCl₂⁺	dichloromethylene cation	ccl2+
379	SiCl₂	Dichlorosilylene	sicl2
380	CBr₂	dibromomethylene	cbr2
381	FOO	Dioxygen monofluoride radical	foo
382	FOO⁺	Fluorine dioxide cation	foo+
383	ClOO	chloroperoxy radical	cloo
384	ClOO⁺	chloroperoxy cation	cloo+
385	OClO⁺	Chlorine dioxide cation	oclo+
386	ClS₂	Sulfur chloride	cls2
387	OBrO	Bromine dioxide radical	obro
388	NF₂	Difluoroamino radical	nf2
389	NF₂⁺	Difluoroamino cation	nf2+
390	F₂O	Difluorine monoxide	f2o
391	SF₂⁺	sulfur difluoride cation	sf2+
392	Cl₂O	Dichlorine monoxide	cl2o
393	BrOCl	Bromine hypochlorite	brocl
394	BrOBr	Bromine oxide	brobr
395	F₃^-	trifluoride anion	f3-
396	Cl₃^-	trichloride anion	cl3-
397	I₃^-	triiodide	i3-
398	HCCF⁺	fluoroacetylene cation	hccf+
399	HCCCl	Chloroacetylene	hcccl
400	HCCBr	bromoacetylene	hccbr
401	HFCO	formyl fluoride	hfco
402	COHBr	Formyl bromide	cohbr
403	BHF₂	Difluoroborane	bhf2
404	BHCl₂	Borane, dichloro-	bhcl2
405	CHCl₂	dichloromethyl radical	chcl2
406	CHBr₂	dibromomethyl radical	chbr2
407	CH₂FCl	fluorochloromethane	ch2fcl
408	CH₂BrF	Methane, bromofluoro-	ch2fbr
409	CH₂FI	fluoroiodomethane	ch2fi
410	CH₂ClI	chloroiodomethane	ch2cli
411	CH₂BrI	bromoiodomethane	ch2bri
412	CH₂I₂	Diiodomethane	ch2i2
413	CH₂CHF⁺	fluoroethene cation	ch2chf+
414	C₂H₃Cl	Ethene, chloro-	ch2chcl
415	C₂H₃Br	vinyl bromide	c2h3br
416	C₂H₃I	Vinyl iodide	c2h3i
417	CH₃OCl	methyl hypochlorite	ch3ocl
418	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
419	CHClCH₃	1-chloroethyl radical	chclch3
420	C₂H₅F	fluoroethane	c2h5f
421	CH₃CH₂Cl	Ethyl chloride	c2h5cl
422	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
423	C₂H₅I	Ethyl iodide	c2h5i
424	XeF₂	Xenon difluoride	xef2
425	C₄⁺	Carbon tetramer cation	c4+
426	C₄H₂	Diacetylene	c4h2
427	C₂H₃CCH	1-Buten-3-yne	c2h3cch
428	H₂CCCCH₂	Butatriene	h2cccch2
429	C₄H₆	Cyclobutene	c822355
430	C₄H₆	Methylenecyclopropane	c6142730
431	CH₂CCHCH₃	1,2-Butadiene	butad12
432	CH₂CHCHCH₂	1,3-Butadiene	c106990
433	CH₃CCCH₃	2-Butyne	c503173
434	CHCCH₂CH₃	1-Butyne	c107006
435	CH₃CHCHCH₂	methylallyl radical	c4h7
436	C₄H₈	methylcyclopropane	mcp
437	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
438	CH₂CHCH₂CH₃	1-Butene	bute1
439	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
440	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
441	B(CH₃)₃	trimethylborane	bme3
442	Al(CH₃)₃	trimethyl aluminum	tma
443	C(CH₃)₃	Tert-butyl radical	tbutyl
444	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
445	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
446	CH₃CH(CH₃)CH₃	Isobutane	isobutane
447	SiH(CH₃)₃	trimethylsilane	trimsi
448	C₂N₂⁺	Cyanogen cation	c2n2+
449	P₄	Phosphorus tetramer	p4
450	HCCCN	Cyanoacetylene	hcccn
451	C₃H₃N	acrylonitrile	ch2chcn
452	CH₃N₃	methyl azide	ch3n3
453	NH₂CCNH₂	Diaminoacetylene	daa
454	NH₂CH₂CN	Aminoacetonitrile	aan
455	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
456	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
457	H₂NCHCHNH₂	diaminoethylene	dae
458	CH₆N₃⁺	guanidinium	ch6n3+
459	C₃H₇N	Cyclopropylamine	cpram
460	C₃H₇N	Azetidine	azet
461	C₄H₈	cyclobutane	cbutane
462	C₂H₈N₂	Ethylenediamine	ethdiam
463	CH₃NHNHCH₃	dimethyl hydrazine	dmh
464	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
465	N(CH₃)₃	Trimethylamine	trimeam
466	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
467	P(CH₃)₃	trimethylphosphine	tmp
468	As(CH₃)₃	trimethyl arsine	tmas
469	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
470	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
471	Li₂O₂	dilithium dioxide	li2o2
472	K₂O₂	dipotassium dioxide	k2o2
473	B₂O₂	Diboron dioxide	b2o2
474	CO₃	Carbon trioxide	co3
475	CO₃^--	carbonate	co3--
476	CS₃^--	Carbonotrithioate	cs3--
477	NO₃	Nitrogen trioxide	no3
478	NO₃⁺	nitrogen trioxide cation	no3+
479	SO₃⁺	Sulfur trioxide cation	so3+
480	SeO₃	selenium trioxide	seo3
481	TeO₃	Tellurium trioxide	teo3
482	HCO₃^-	bicarbonate anion	hco3-
483	HSO₃	Hydroxysulfonyl radical	hso3
484	NH₂NO₂	nitramide	nh2no2
485	C₂H₂CO	cyclopropenone	c2h2co
486	HCCCHO	2-propynal	hcccho
487	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
488	H₂CO₃	Carbonic acid	h2co3
489	H₂CS₃	thiocarbonic acid	h2cs3
490	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
491	H₂SO₃	Sulfurous acid	h2so3
492	C₂H₃NO	Nitrosoethylene	c2h3no
493	HOCH₂CN	cyanomethanol	hoch2cn
494	CH₃COO^-	acetate anion	ch3coo-
495	CH₃ONO	Methyl nitrite	ch3ono
496	NH₂COOH	Carbamic acid	nh2cooh
497	H₃BO₃	Boric acid	h3bo3
498	H₃CO₃⁺	carbonic acid, protonated	h3co3+
499	C₃H₄O	2-Propyn-1-ol	c107197
500	C₃H₄O	allenol	c9000071
501	C₃H₄O	Cyclopropanone	cpone
502	C₃H₄O	Methylketene	c6004440
503	NH₂CONH₂⁺	Urea cation	urea+
504	NH₂CSNH₂	Thiourea	thiourea
505	C₂H₄O₂	1,3-dioxetane	c2h4o2
506	CH₃COOH	Acetic acid	ch3cooh
507	CH₃OCHO	methyl formate	ch3ocho
508	CHOCH₂OH	hydroxy acetaldehyde	haa
509	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
510	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
511	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
512	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
513	HCOOHH₂O	Formic acid water dimer	hcoohh2o
514	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
515	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
516	CH₃C(OH)=NH	Ethaninidic acid	eia
517	CH₃CHNOH	Acetaldoxime	acetaldoxime
518	CH₃CONH₂	Acetamide	acetamide
519	HCONHCH₃	N-methylformamide	nmfa
520	CH₃CSNH₂	Ethanethioamide	ch3csnh2
521	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
522	H₂NCOHNH₂⁺	urea, protonated	ureah+
523	C₂H₅OO	ethylperoxy radical	c2h5oo
524	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
525	C₃H₅OH	Cyclopropanol	cproh
526	C₃H₆O	2-Propen-1-ol	c107186
527	C₃H₆O	Acetone enol	enol
528	C₃H₆O	Oxetane	oxetane
529	C₃H₆O	Propylene oxide	prox
530	CH₃COCH₃^-	acetone anion	ch3coch3-
531	C₃H₆S	Thietane	thietane
532	C₃H₆S	Thiirane, methyl-	methiirane
533	CH₃CSCH₃	Thioacetone	ch3csch3
534	C₂H₆O₂	1,2-Ethanediol	ethdiol
535	CH₃OOCH₃	dimethylperoxide	dmp
536	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
537	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
538	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
539	HOCH₂CH₂NH₂	monoethanolamine	mea
540	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
541	CH₃OC₂H₅	Ethane, methoxy-	etome
542	C₃H₇SH	1-Propanethiol	prsh
543	CH₃CHSHCH₃	2-Propanethiol	isoprsh
544	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
545	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
546	Na₂F₂	Sodium Fluoride Dimer	na2f2
547	Na₂Cl₂	Disodium dichloride	na2cl2
548	C₂F₂	difluoroacetylene	c2f2
549	C₂Cl₂	dichloroacetylene	c2cl2
550	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
551	FNO₂	Nitryl fluoride	fno2
552	FONO	Nitrosyl hypofluorite	fono
553	ClNO₂	Nitryl chloride	clno2
554	ClONO	chlorine nitrite	clono
555	BrONO	Bromine nitrite	brono
556	N₂F₂	(Z)-Difluorodiazene	n2f2_z
557	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
558	CCl₂O	Phosgene	cl2co
559	COBr₂	Carbonic dibromide	cobr2
560	BClF₂	Chlorodifluoroborane	bclf2
561	AlF₂Cl	Aluminum chloride difluoride	alclf2
562	ScF₃	Scandium trifluoride	ScF3
563	AlFCl₂	Aluminum dichloride fluoride	alcl2f
564	AlCl₃	Aluminum trichloride	alcl3
565	BBr₃	Boron tribromide	bbr3
566	AlBr₃	Aluminum Bromide	albr3
567	ClO₃	Chlorine trioxide	clo3
568	ClO₃^-	chlorate anion	clo3-
569	BrO₃^-	Bromate anion	bro3-
570	CF₃	Trifluoromethyl radical	cf3
571	CF₃^-	Trifluoromethyl anion	cf3-
572	CF₃⁺	Trifluoromethyl cation	cf3+
573	SiF₃	Silicon trifluoride radical	sif3
574	CCl₃	Trichloromethyl radical	ccl3
575	CCl₃^-	Trichloromethyl anion	ccl3-
576	CCl₃⁺	Trichloromethyl cation	ccl3+
577	SiCl₃	trichlorosilyl radical	sicl3
578	CBr₃	tribromomethyl radical	cbr3
579	FOOF	Perfluoroperoxide	foof
580	F₂SO	Thionyl Fluoride	f2so
581	ClOOCl	Dichlorine dioxide	cloocl
582	FSSF	Difluorodisulfane	fssf
583	S₂F₂	Thio-thionyl fluoride	s2f2
584	SOCl₂	thionyl chloride	socl2
585	SeOCl₂	selenium oxychloride	seocl2
586	PF₃	Phosphorus trifluoride	pf3
587	AsF₃	Arsenic trifluoride	asf3
588	PCl₃	Phosphorus trichloride	pcl3
589	SbF₃	Antimony Trifluoride	sbf3
590	AsCl₃	Arsenous trichloride	ascl3
591	SbCl₃	Antimony Trichloride	sbcl3
592	AsBr₃	Arsenic tribromide	asbr3
593	NI₃	Nitrogen triiodide	ni3
594	PI₃	Phosphorus triiodide	pi3
595	ClSSCl	Disulfur dichloride	s2cl2
596	ClF₃	Chlorine trifluoride	clf3
597	BrF₃	Bromine trifluoride	brf3
598	IF₃	iodone trifluoride	if3
599	CHF₂Cl	difluorochloromethane	chf2cl
600	CHFCl₂	fluorodichloromethane	chfcl2
601	CDCl₃	trichloromethane-d	cdcl3
602	CHCl₃	Chloroform	chcl3
603	SiHCl₃	Trichlorosilane	sihcl3
604	CHF₂I	difluoroiodomethane	chf2i
605	CHBr₂F	dibromofluoromethane	chbr2f
606	CHFClI	fluorochloroiodomethane	chfcli
607	CHCl₂I	dichloroiodomethane	chcl2i
608	CHClBr₂	Methane, dibromochloro-	chclbr2
609	CHBr₃	bromoform	chbr3
610	CHI₃	Iodoform	chi3
611	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
612	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
613	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
614	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
615	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
616	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
617	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
618	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
619	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
620	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
621	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
622	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
623	CH₃COF	Acetyl fluoride	ch3cof
624	CH₂ClCHO	chloroacetaldehyde	ch2clcho
625	CH₃COCl	Acetyl Chloride	ch3cocl
626	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
627	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
628	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
629	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
630	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
631	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
632	CH₂CFCH₃	2-fluoropropene	2fpro
633	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
634	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
635	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
636	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
637	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
638	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
639	CH₂FCH₂CH₃	1-Fluoropropane	prf1
640	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
641	CH₃CH₂CH₂Br	n-propyl bromide	prbr
642	CH₃CHBrCH₃	i-propyl bromide	iprbr
643	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
644	C₅H₅	cyclopentadienyl radical	c5h5
645	C₅H₅^-	cylopentadienyl anion	c5h5-
646	C₅H₆	1,3-Cyclopentadiene	c542927
647	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
648	C₅H₆	3-Penten-1-yne, (E)-	c2004695
649	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
650	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
651	C₅H₆	Cyclopropylacetylene	c6746947
652	C₅H₆	Propellane	propellane
653	C₅H₇	1,3-pentadienyl radical	pdyl
654	C₅H₇	cyclopentenyl radical	cpyl
655	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
656	C₅H₈	1,2-Pentadiene	c591957
657	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
658	C₅H₈	1,3-Pentadiene, (E)-	c2004708
659	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
660	C₅H₈	1,4-Pentadiene	c591935
661	C₅H₈	1-pentyne	a1pentyne
662	C₅H₈	2,3-Pentadiene	c591968
663	C₅H₈	Cyclobutane, methylene-	c1120565
664	C₅H₈	Cyclopentene	c142290
665	C₅H₈	Ethenylcyclopropane	c693867
666	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
667	C₅H₁₀	1-Butene, 2-methyl-	c563462
668	C₅H₁₀	2-Butene, 2-methyl-	c513359
669	C₅H₁₀	2-Pentene, (E)-	c646048
670	C₅H₁₀	2-Pentene, (Z)-	c627203
671	C₅H₁₀	Cyclopentane	c287923
672	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
673	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
674	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
675	C₅H₁₂	Butane, 2-methyl-	buta2
676	C₅H₁₂	Pentane	pentane
677	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
678	Si(CH₃)₄	tetramethylsilane	tms
679	N₂O₃	Dinitrogen trioxide	n2o3
680	C₃H₂N₂	Malononitrile	c3h2n2
681	CH₂N₄	1H-Tetrazole	1htz
682	C₃H₃N₂	imidazolyl radical	im
683	C₃H₃N₂^-	imidizolyl anion	im-
684	C₂H₃N₃	1H-1,2,4-Triazole	c288880
685	C₄H₄N	pyrrolide radical	c4h4n
686	C₄H₄N^-	pyrrolide anion	c4h4n-
687	C₃H₄N₂	1H-Imidazole	1himidaz
688	C₃H₄N₂	1H-Pyrazole	1hpyraz
689	C₃H₄N₂	2H-Imidazole	imid2h
690	C₄H₅N	(E)-2-Butenenitrile	c627269
691	C₄H₅N	(Z)-2-Butenenitrile	c1190767
692	C₄H₅N	2H-pyrrole	pyrrole2
693	C₄H₅N	3H-pyrrole	pyrrole3
694	C₄H₅N	Cyclopropanecarbonitrile	c5500210
695	C₄H₅N	Pyrrole	pyrrole
696	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
697	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
698	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
699	C₄H₆N⁺	pyrrole, protonated	ppyr
700	C₃H₆N₂	3-Aminopropionitrile	c151188
701	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
702	CH₃CH₂CH₂CN	Butanenitrile	c109740
703	C₅H₈	Bicyclo[2.1.0]pentane	c185944
704	C₅H₈	Spiropentane	c157404
705	C₄H₉N	Cyclobutylamine	cbam
706	C₄H₉N	Pyrrolidine	pyrrolidine
707	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
708	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
709	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
710	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
711	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
712	NH(C₂H₅)₂	diethylamine	dea
713	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
714	C₃O₂⁺	Carbon suboxide cation	c3o2+
715	MgCO₃	Magnesium Carbonate	mgco3
716	BeCO₃	Beryllium Carbonate	beco3
717	CaCO₃	Calcium Carbonate	caco3
718	ONONO	Nitrosyl nitrite	onono
719	PO₄^---	phosphate	po4---
720	SO₄^--	sulfate	so4--
721	HOONO₂	peroxy nitric acid	hoono2
722	HSO₄^-	bisulfate anion	hso4-
723	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
724	CHOCOOH	oxo acetic acid	oaa
725	CHOOCHO	diformyl ether	choocho
726	H₂SO₄	Sulfuric acid	h2so4
727	H₂SeO₄	Selenic acid	h2seo4
728	C₃H₃NO	Oxazole	oxazole
729	C₃H₃NS	Thiazole	thiazole
730	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
731	CH₃NO₃	Methyl nitrate	ch3no3
732	H₃PO₄	Phosphoric Acid	h3po4
733	C₄H₄O	Furan	furan
734	C₄H₄O⁺	Furan cation	furan+
735	CH₃COCCH	3-butyn-2-one	c1423605
736	C₄H₄S	Thiophene	furans
737	C₄H₄Se	selenophene	c4h4se
738	C₃H₄O₂	β–Propiolactone	beta
739	C₃H₄O₂	2-Propenoic acid	propenoic2
740	C₃H₄O₂	Methyl glyoxal	megly
741	C₃H₄O₂	propanedial	propanedial
742	C₃H₄O₂	propenalol	propenalol
743	HOCHCCHOH	allenediol	aldiol
744	C₂H₄O₃	trioxolane124	triox
745	HOCH₂COOH	Hydroxyacetic acid	hac
746	CH₂CHCONH₂	Acrylamide	c79061
747	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
748	CH₅N₃S	Hydrazinecarbothioamide	c79196
749	H₂NCH₂COOH	Glycine	glycine
750	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
751	C₄H₆O	cis-2-butenal	butenal2c
752	C₄H₆O	Cyclobutanone	cbutone
753	C₄H₆O	Furan, 2,3-dihydro-	furan23h
754	C₄H₆O	Furan, 2,5-dihydro-	furan25h
755	CH₂CHOCHCH₂	Vinyl ether	vinylether
756	CHOCHCHCH₃	2-Butenal	butenal2
757	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
758	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
759	C₂H₆N₂O	Urea, methyl-	c598505
760	C₃H₆O₂	1,3-Dioxolane	dioxolane
761	CH₃CH₂COOH	Propanoic Acid	propanoic
762	CH₃COOCH₃	methyl acetate	aame
763	HCOOC₂H₅	Ethyl formate	faee
764	C₂H₆O₂S	Dimethyl sulfone	c67710
765	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
766	C₃H₇NO	dimethylformamide	dmf
767	C₃H₇NO	Propanamide	propanam
768	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
769	C₄H₈O	Cyclobutanol	c2919235
770	C₄H₈O	Furan, tetrahydro-	thf
771	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
772	CH₃COCH₂CH₃	2-Butanone	buta2one
773	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
774	CHOCH₂CH₂CH₃	Butanal	butanal
775	C₄H₈S	Thiophene, tetrahydro-	tht
776	C₃H₈O₂	1,3-Propanediol	c504632
777	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
778	C₃H₈O₂	Methane, dimethoxy-	c109875
779	C₃H₈O₂	Propylene glycol	c57556
780	C₃H₈S₂	1,3-Propanedithiol	c109808
781	C₄H₁₀O	1-Butanol	butanol1
782	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
783	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
784	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
785	C₄H₁₀O	Methyl propyl ether	meopr
786	C₄H₁₀O	Propane, 2-methoxy-	c598538
787	C₄H₁₀O⁺	1-Butanol cation	butanol1+
788	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
789	C₂H₅SC₂H₅	Diethyl sulfide	etset
790	C₄H₉SH	1-Butanethiol	bush
791	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
792	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
793	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
794	FNO₃	Fluorine nitrate	fno3
795	ClONO₂	Chlorine nitrate	clono2
796	BrONO₂	Bromine nitrate	brono2
797	TiCl₄	Titanium tetrachloride	ticl4
798	ClO₄^-	perchlorate anion	clo4-
799	BF₄^-	tetrafluoroboron anion	bf4-
800	ClFO₃	Perchloryl fluoride	clfo3
801	SO₂F₂	Sulfuryl fluoride	so2f2
802	SO₂Cl₂	Sulfuryl chloride	so2cl2
803	F₃NO	Nitrogen trifluoride oxide	f3no
804	F₃PO	Phosphoryl fluoride	pf3o
805	Cl₃PO	Phosphoryl chloride	pcl3o
806	CF₄	Carbon tetrafluoride	cf4
807	SiF₄	Silicon tetrafluoride	sif4
808	TiF₄	Titanium tetrafluoride	tif4
809	CFCl₃	Trichloromonofluoromethane	cfcl3
810	CCl₄⁺	Carbon tetrachloride cation	ccl4+
811	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
812	SiCl₄	Silane, tetrachloro-	sicl4
813	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
814	CF₃I	trifluoroiodomethane	cf3i
815	CBrCl₃	Methane, bromotrichloro-	cbrcl3
816	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
817	GeCl₄	Germanium Tetrachloride	gecl4
818	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
819	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
820	CCl₃I	trichloroiodomethane	ccl3i
821	CFBr₃	fluorotribromomethane	cfbr3
822	CFClBrI	fluorochlorobromoiodomethane	cfclbri
823	CBr₃Cl	tribromochloromethane	cbr3cl
824	CF₂I₂	difluorodiiodomethane	cf2i2
825	CBr₄	Carbon tetrabromide	cbr4
826	CCl₂I₂	dichlorodiiodomethane	ccl2i2
827	SiBr₄	Silicon tetrabromide	sibr4
828	CBr₃I	tribromoiododmethane	cbr3i
829	GeBr₄	Germanium tetrabromide	gebr4
830	CI₄	tetraiodomethane	ci4
831	SiI₄	silicon tetraiodide	sii4
832	ClOF₃	Chlorine trifluoride oxide	clof3
833	SeF₄	Selenium tetrafluoride	sef4
834	SCl₄	Sulfur tetrachloride	scl4
835	C₂HF₃	Trifluoroethylene	c2hf3
836	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
837	CHClCCl₂	Trichloroethylene	chclccl2
838	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
839	HClO₄	perchloric acid	hclo4
840	HSO₃F	Fluorosulfonic acid	hso3f
841	CF₃OH	trifluoromethanol	cf3oh
842	CHClCCHCl	1,3-dichloroallene	chclcchcl
843	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
844	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
845	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
846	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
847	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
848	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
849	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
850	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
851	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
852	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
853	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
854	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
855	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
856	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
857	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
858	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
859	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
860	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
861	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
862	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
863	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
864	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
865	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
866	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
867	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
868	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
869	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
870	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
871	C₄H₉F	1-fluorobutane	butaf1
872	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
873	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
874	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
875	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
876	XeF₄	Xenon tetrafluoride	xef4
877	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
878	NH₃BF₃	Amminetrifluoroboron	nh3bf3
879	C₆H₂	hexatriyne	c6h2
880	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
881	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
882	C₆H₄	Benzyne	benzyne
883	C₆H₅	phenyl	phenyl
884	C₆H₅^-	phenyl anion	phenyl-
885	C₆H₆	Prismane	prismane
886	C₆H₆	1,2,4,5-Hexatetraene	ht1245
887	C₆H₆	2,4-Hexadiyne	hexadiyne
888	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
889	C₆H₆	Benzvalene	bv
890	C₆H₆	Dewar Benzene	dewar
891	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
892	C₆H₆	Trimethylenecycopropane	tmcp
893	C₆H₆⁺	Benzene cation	c6h6+
894	C₆H₇⁺	benzene, protonated	c6h7+
895	C₆H₈	(E)-hexa-1,3,5-triene	c821078
896	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
897	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
898	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
899	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
900	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
901	C₆H₈	3-Methylenecyclopentene	c930267
902	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
903	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
904	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
905	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
906	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
907	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
908	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
909	C₆H₁₀	1,5-Hexadiene	c592427
910	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
911	C₆H₁₀	1-Hexyne	hexyne1
912	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
913	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
914	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
915	C₆H₁₀	2-Hexyne	c764352
916	C₆H₁₀	3-Hexyne	hexyne3
917	C₆H₁₀	cyclohexene	cyclohexene
918	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
919	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
920	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
921	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
922	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
923	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
924	C₆H₁₂	(E)-2-Hexene	e2hexene
925	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
926	C₆H₁₂	(E)-hex-3-ene	e3hexene
927	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
928	C₆H₁₂	(Z)-hex-2-ene	z2hexene
929	C₆H₁₂	(Z)-hex-3-ene	z3hexene
930	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
931	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
932	C₆H₁₂	3-methylenepentane	c760214
933	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
934	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
935	C₆H₁₂	Cyclohexane	cyclohexane
936	C₆H₁₂	Cyclopentane, methyl-	c96377
937	C₆H₁₂	Ethylcyclobutane	c4806615
938	C₆H₁₂	hex-1-ene	hexene1
939	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
940	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
941	C₆H₁₄	Hexane	hexane
942	C₆H₁₄	Pentane, 2-methyl-	penta2
943	C₆H₁₄	Pentane, 3-methyl-	penta3
944	C₄N₂	2-Butynedinitrile	c4n2
945	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
946	C₄H₂N₂	Fumaronitrile	c4h2n2
947	C₂H₂N₄	sym-tetrazine	ttz
948	C₃H₃N₃	1,3,5-Triazine	triazine135
949	CH₃N₅	5-Aminotetrazole	c4418615
950	C₄H₄N₂	1,3-Diazine	diazine13
951	C₄H₄N₂	Pyrazine	pyrazine
952	C₄H₄N₂	Pyridazine	pyridazine
953	C₄H₄N₂	Succinonitrile	c110612
954	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
955	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
956	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
957	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
958	C₅H₅N	E-2,4-pentadienenitrile	bdcn
959	C₅H₅N	Pyridine	pyridine
960	B₃N₃H₆	borazine	borazine
961	C₆H₆	Fulvene	fulvene
962	C₅H₆N⁺	Pyridinium	c5h6n
963	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
964	C₅H₇N	(E)-2-Pentenenitrile	c26294984
965	C₅H₇N	(E)-3-Pentenenitrile	c16529661
966	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
967	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
968	C₅H₇N	Cyclobutanecarbonitrile	c4426113
969	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
970	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
971	C₅H₉N	Pentanenitrile	c110598
972	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
973	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
974	C₅H₁₁N	Cyclopentanamine	cypentam
975	C₅H₁₁N	Piperidine	piper
976	C₄H₁₂N₂	1,2-Butanediamine	c4426486
977	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
978	Li₂CO₃	Lithium Carbonate	li2co3
979	Na₂CO₃	Sodium Carbonate	na2co3
980	C₂O₄^--	oxalate anion	c2o4
981	MgSO₄	Magnesium Sulfate	mgso4
982	N₂O₄	Dinitrogen tetroxide	n2o4
983	C₂H₂O₄	Oxalic Acid	oxalic
984	C₂H₃NO₃	Oxamic acid	oxamic
985	C₄H₄O₂	2(5H)-Furanone	furanone
986	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
987	C₂H₄N₂O₂	Oxalamide	oxalamide
988	C₂H₄N₂S₂	Ethanedithioamide	c79403
989	C₂H₄CO₃	Ethylene carbonate	etco3
990	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
991	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
992	C₂H₄O₄	Formic acid dimer	fadimer
993	C₄H₅NO	3-Methylisoxazole	isox3m
994	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
995	C₄H₅NS	4-Methylthiazole	c693958
996	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
997	C₅H₆O	2-methylfuran	furan2m
998	C₅H₆O	3-Methylfuran	furan3m
999	C₅H₆O	Pentadienal	pdal
1000	C₅H₆S	Thiophene, 2-methyl-	c554143
1001	C₅H₆S	Thiophene, 3-methyl-	c616444
1002	C₄H₆O₂	2,3-Butanedione	c431038
1003	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1004	C₄H₆O₂	Crotonic Acid	crot
1005	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1006	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1007	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1008	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1009	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1010	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1011	C₄H₆OS	Vinyl sulfoxide	c1115157
1012	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1013	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1014	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1015	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1016	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1017	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1018	C₄H₇NO	2-Pyrrolidinone	c616455
1019	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1020	C₄H₇NO	Methacrylamide	c79390
1021	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1022	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1023	C₃H₇ONO	Propyl nitrite	prono
1024	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1025	CH₃CH(NH₂)COOH	Alanine	alanine
1026	CH₃NHCH₂COOH	Sarcosine	sarcosine
1027	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1028	NH₂COOC₂H₅	Urethane	urethane
1029	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1030	C₅H₈O	Cyclopentanone	c120923
1031	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1032	C₅H₈O	Methyl cyclopropyl ketone	c765435
1033	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1034	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
1035	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1036	C₄H₈O₂	1,3-Dioxane	dioxan13
1037	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1038	C₄H₈O₂	1,4-Dioxane	dioxan14
1039	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1040	C₄H₈OS	s-Ethyl thioacetate	c625605
1041	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1042	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1043	C₄H₉NO	Butanamide	c541355
1044	C₄H₉NO	Propanamide, 2-methyl-	c563837
1045	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1046	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1047	C₅H₁₀O	2-methylbutyraldehyde	2meba
1048	C₅H₁₀O	2-Pentanone	mpk
1049	C₅H₁₀O	3-Pentanone	dek
1050	C₅H₁₀O	Cyclopentanol	c96413
1051	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1052	C₅H₁₀O	Pentanal	pal
1053	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1054	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1055	C₅H₁₀S	Cyclopentanethiol	c1679078
1056	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1057	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1058	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1059	C₄H₁₀O₂	1,3-Butanediol	budiol13
1060	C₄H₁₀O₂	1,4-Butanediol	budiol14
1061	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1062	C₄H₁₀OS	Diethyl sulfoxide	c70291
1063	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1064	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1065	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1066	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1067	C₅H₁₂O	1-Pentanol	pentanol1
1068	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1069	C₅H₁₂O	2-Pentanol	peol2
1070	C₅H₁₂O	3-Pentanol	pentan3ol
1071	C₅H₁₂O	Butane, 1-methoxy-	meobu
1072	C₅H₁₂O	Propane, 1-ethoxy-	proet
1073	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1074	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1075	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1076	C₅H₁₂S	1-Pentanethiol	c110667
1077	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1078	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1079	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1080	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1081	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1082	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1083	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1084	C₄F₂	difluorobutadiyne	c4f2
1085	ClCOClCO	Oxalyl chloride	oxcl
1086	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1087	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1088	B₂F₄	Diboron tetrafluoride	b2f4
1089	B₂Cl₄	Diboron tetrachloride	b2cl4
1090	C₂F₄	Tetrafluoroethylene	c2f4
1091	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1092	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
1093	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
1094	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
1095	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
1096	C₂FCl₃	fluorotrichloroethene	c2fcl3
1097	C₂Cl₄	Tetrachloroethylene	c2cl4
1098	C₂Br₄	tetrabromoethene	c2br4
1099	CF₃OF	Trifluoromethylhypofluorite	cf3of
1100	SiF₅^-	silicon pentafluoride anion	sif5-
1101	SOF₄	Sulfur tetrafluoride oxide	sof4
1102	AsF₅	Arsenic pentafluoride	asf5
1103	PCl₅	Phosphorus pentachloride	pcl5
1104	SF₅	Sulfur pentafluoride	sf5
1105	SF₅⁺	pentafluoro sulfur cation	sf5+
1106	SbCl₅	Antimony pentachloride	sbcl5
1107	BrF₅	bromine pentafluoride	brf5
1108	ClF₅	chlorinepentafluoride	clf5
1109	IF₅	pentafluoroiodine	if5
1110	CF₃CHO	trifluoroacetaldehyde	cf3cho
1111	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1112	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
1113	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1114	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1115	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1116	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
1117	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1118	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
1119	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1120	CF₃COOH	trifluoroacetic acid	cf3cooh
1121	C₄H₃ClO	Furan, 2-chloro	fur2cl
1122	C₄H₃ClO	Furan,3-chloro	fur3cl
1123	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1124	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1125	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1126	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1127	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1128	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1129	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1130	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1131	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1132	C₄H₈O₂	Butanoic acid	bua
1133	C₆H₅CH₂	benzyl radical	benzyl
1134	C₇H₇	cycloheptatrienyl radical	c7h7
1135	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
1136	C₆H₅CH₃	toluene	toluene
1137	C₇H₈	cycloheptatriene	cht
1138	C₇H₈	Norbornadiene	norbor
1139	C₇H₈	Quadricyclane	qucy
1140	C₇H₁₂	Norbornane	nor
1141	C₇H₁₄	cycloheptane	c7h14
1142	C₇H₁₆	2-methylhexane	2mhex
1143	C₇H₁₆	3-methylhexane	hex3m
1144	C₇H₁₆	heptane	heptane
1145	CH(CN)₃	tricyanomethane	mecn3
1146	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1147	C₆H₇N	2-Methylpyridine	mp
1148	C₆H₅NH₂	aniline	aniline
1149	C₆H₁₃N	2-Methylpiperidine	pip2m
1150	C₆H₁₃N	cyclohexanamine	cham
1151	C₆H₁₅N	triethylamine	tea
1152	N₂O₅	Dinitrogen pentoxide	n2o5
1153	C₄H₂O₃	Maleic Anhydride	malan
1154	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1155	C₆H₅O	phenoxy radical	phenoxy
1156	C₅H₅NO	2(1H)-Pyridinone	c72762006
1157	C₅H₅NO	2(3H)-Pyridinone	c9000048
1158	C₅H₅NO	2(5H)-Pyridinone	c9000037
1159	C₅H₅NO	2-Pyridinol	c109104
1160	C₅H₅NO	3(2H)-Pyridinone	c9000004
1161	C₅H₅NO	3(4H)-Pyridinone	c9000026
1162	C₅H₅NO	3(6H)-Pyridinone	c9000015
1163	C₅H₅NO	3-Pyridinol	c109002
1164	C₅H₅NO	4(1H)-Pryidinone	c9000060
1165	C₅H₅NO	4(3H)-Pryidinone	c9000059
1166	C₅H₅NO	4-Pyridinol	c626642
1167	C₆H₅OH	phenol	phenol
1168	C₆H₆O	2,4-Cyclohexadienone	c24599573
1169	C₆H₆O	2,5-Cyclohexadienone	c5664335
1170	C₆H₅SH	Benzenethiol	phsh
1171	HO₂CCHNH₂CH₂OH	Serine	serine
1172	C₅H₈O₂	Acetylacetone	acac
1173	C₄H₈O₂S	Sulfolane	sulfolane
1174	C₇H₁₀	Norbornene	norbornene
1175	CH(C₂H₃)₃	trivinyl methane	tvm
1176	C₆H₁₀O	cyclohexanone	chexo
1177	C₆H₁₂O	hexanal	c6h12o
1178	C₆H₁₂O	Oxepane	oxepane
1179	C₃H₇OC₃H₇	di-n-propyl ether	propr
1180	F₂CCCF₂	tetrafluoroallene	pfa
1181	CF₃COO^-	trifluoro acetate anion	cf3coo-
1182	CF₃COF	trifluoroacetyl fluoride	cf3cof
1183	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1184	PF₆	Hexafluorophosphate neutral	pf6
1185	PF₆^-	Hexafluorophosphate ion	pf6-
1186	SeF₆	Selenium hexafluoride	sef6
1187	SF₅Cl	sulfur chloropentafluoride	sf5cl
1188	CF₃CHF₂	pentafluoroethane	cf3chf2
1189	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1190	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1191	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1192	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1193	C₆H₅F	Fluorobenzene	bzf
1194	C₆H₅Cl	chlorobenzene	bzcl
1195	C₆H₅Br	bromobenzene	bzbr
1196	C₈H₆	Calicene	calicene
1197	C₆H₅CCH	phenylacetylene	phac
1198	C₈H₆	benzocyclobutadiene	bcbd
1199	C₈H₆	Pentalene	pentalene
1200	C₆H₅CHCH₂	Styrene	styrene
1201	C₈H₈	cyclooctatetraene	cot
1202	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1203	CH₃C₆H₄CH₃	meta-xylene	mxylene
1204	CH₃C₆H₄CH₃	paraxylene	pxylene
1205	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1206	C₈H₁₆	cyclooctane	cyclooct
1207	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1208	C₈H₁₈	Octane	c8h18
1209	C₆H₅CN	phenyl cyanide	phcn
1210	C₄O₄^--	squarate dianion	c4o4--
1211	S₄N₄	Tetrasulfur tetranitride	s4n4
1212	S₈	Octasulfur	s8
1213	C₆H₄O₂	parabenzoquinone	pbq
1214	C₄H₄N₂O₂	Uracil	uracil
1215	C₆H₅OCH₃	Anisole	anisole
1216	C₅H₉NO₂	Proline	proline
1217	C₆H₁₂O₂	Methyl pivalate	c598981
1218	C₆H₁₂O₂	Hexanoic acid	hexa
1219	C₄F₄	tetrafluorcyclobutadiene	c4f4
1220	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1221	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1222	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1223	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1224	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1225	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1226	C₂F₆	hexafluoroethane	c2f6
1227	C₂Cl₆	hexachloroethane	c2cl6
1228	IF₇	Iodine heptafluoride	if7
1229	C₆H₄F₂	metadifluorobenzene	mdfb
1230	C₆H₄F₂	orthodifluorobenzene	odfb
1231	C₆H₄F₂	1,4-difluorobenzene	pdfb
1232	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1233	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1234	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1235	C₆H₅NO	nitrosobenzene	bzno
1236	C₉H₈	Indene	indene
1237	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1238	C₉H₁₂	n-propyl benzene	prbz
1239	C₉H₂₀	Nonane	nonane
1240	C(CN)₄	tetracyanomethane	c5n4
1241	C₅H₄N₄	purine	purine
1242	C₈H₇N	Indole	indole
1243	C₃H₃N₃O₃	cyanuric acid	cyanuric
1244	C₆H₅NO₂	Nitrobenzene	c6h5no2
1245	C₆H₅COOH	benzoic acid	benzo
1246	CH₃COC₆H₅	acetophenone	acph
1247	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1248	C₃F₆	hexafluoropropene	c3f6
1249	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1250	C₈H₁₈O	1-Octanol	octanol
1251	C₁₀H₈	Azulene	azu
1252	C₁₀H₈	naphthalene	naph
1253	C₁₀H₁₀	bullvalene	bullv
1254	C₁₀H₁₆	adamantane	adamantane
1255	C₆N₄	Tetracyanoethylene	tcne
1256	C₆N₄^-	tetracyanoethylene anion	tcne-
1257	C₁₀H₂₂	Decane	decane
1258	C₄F₆	perfluorobutadiene	c4f6
1259	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1260	C₃F₈	perfluoropropane	c3f8
1261	Fe(CO)₅	Iron pentacarbonyl	ipc
1262	Fe(C₅H₅)₂	ferrocene	fecp2
1263	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1264	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1265	C₁₂H₈	Acenaphthylene	acenaph
1266	C₁₂H₈	biphenylene	biph
1267	C₁₂H₁₀	biphenyl	biphenyl
1268	C₁₂H₁₀	Heptalene	heptalene
1269	C₆H₁₂O₆	Inositol	inositol
1270	C₆F₆	hexafluorobenzene	c6f6
1271	S₂F₁₀	disulphur decafluoride	s2f10
1272	C₁₃H₁₀	Fluorene	fluorene
1273	C₁₄H₁₀	Anthracene	anth
1274	C₁₄H₁₀	Phenanthrene	phenanthrene
1275	C₁₄H₁₄	Bibenzyl	bibenzyl
1276	C₁₂H₁₀N₂	azobenzene	azobenzene
1277	C₆H₅COC₆H₅	benzophenone	benzophenone
1278	C₁₆H₁₀	Pyrene	pyrene
1279	C₁₈H₁₂	Tetracene	tetracene
1280	C₁₉H₁₆	Triphenylmethane	tpm
1281	C₂₄H₁₂	Coronene	coronene
1282	C₆₀	Buckminsterfullerene	c60

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities