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

List of which calculations are completed at CCSD(T)=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 anion	²Σ	C_∞v
22	NaH⁺	sodium hydride cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be^-	Beryllium atom anion	²P	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	BeH^-	berylium monohydride anion	¹Σ	C_∞v
31	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	TiH	Titanium monohydride	⁴Φ	C_∞v
34	ZnH⁺	Zinc, protonated
35	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
36	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
37	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
38	BeH₂⁺	Beryllium dihydride cation
39	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
40	B	Boron atom	²P	K_h
41	B	Boron atom	⁴P	K_h
42	B^-	Boron atom anion	³P	K_h
43	B⁺	Boron atom cation	¹S	K_h
44	Al	Aluminum atom	²P	K_h
45	Al^-	Aluminum atom anion	³P	K_h
46	Al⁺	Aluminum atom cation	¹S	K_h
47	Sc	Scandium atom	²D	K_h
48	Sc⁺	Scandium cation	³D	K_h
49	Ga	Gallium atom	²P
50	Ga^-	Gallium atom anion	³P	O_h
51	Ga⁺	Gallium atom cation	¹S
52	BH	Boron monohydride	¹Σ	C_∞v
53	BH	Boron monohydride	³Π	C_∞v
54	BH^-	boron monohydride anion	²Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	BH⁺	boron monohydride cation	²Σ	C_∞v
57	AlH^-	aluminum monohydride anion	²Π	C_∞v
58	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
59	ScH	Scandium monohydride	¹Σ	C_∞v
60	GaH	Gallium monohydride	¹Σ	C_∞v
61	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
62	BH₂^-	boron dihydride anion	³B₁	C_2v
63	BH₂^-	boron dihydride anion	¹A₁	C_2v
64	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
65	BH₃	boron trihydride	¹A₁^'	D_3h
66	BH₃⁺	boron trihydride cation	²B₂	C_2v
67	BH₃⁺	boron trihydride cation		C_2v
68	AlH₃	aluminum trihydride	¹A₁^'	D_3h
69	AlH₃^-	aluminum trihydride anion		C_3v
70	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
71	ScH₃	Scandium trihydride	¹A₁^'	D_3h
72	ScH₃	Scandium trihydride	¹A₁	C_3v
73	GaH₃	Gallium trihydride	¹A₁^'	D_3h
74	BH₄	borohydride	²B₂	C_2v
75	BH₄^-	borohydride anion	¹A₁	T_d
76	C	Carbon atom	³P₀	K_h
77	C	Carbon atom	³P₁	K_h
78	C^-	Carbon atom anion	⁴S	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ge	Germanium atom	³P	K_h
86	Ge^-	Germanium anion	⁴S	K_h
87	Ge⁺	Germanium cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	CH^-	methylidyne anion	³Σ	C_∞v
90	CH⁺	Methylidyne cation	¹Σ	C_∞v
91	SiH	Silylidyne	²Π	C_∞v
92	SiH^-	silicon monohydride anion	³Σ	C_∞v
93	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
94	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
95	CH₂	Methylene	³Σ_G	D_∞h
96	CH₂	Methylene	¹A₁	C_2v
97	CH₂^-	methylene anion	²B₁	C_2v
98	CH₂⁺	methylene cation	²A₁	C_2v
99	CH₂⁺	methylene cation	²Π	D_∞h
100	SiH₂	silicon dihydride	¹A₁	C_2v
101	SiH₂	silicon dihydride	³B₁	C_2v
102	GeH₂^-	germylene anion	²B₁	C_2v
103	CH₃	Methyl radical	²A₁	D_3h
104	CH₃^-	methyl anion	¹A₁	C_3v
105	CH₃⁺	methyl cation	¹A₁^'	D_3h
106	SiH₃	Silyl radical	²A₁	C_3v
107	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
108	GeH₃	Germyl radical	²A₁	C_3v
109	GeH₃⁺	germyl cation	¹A₁^'	D_3h
110	CD₄	methane-d4	¹A₁	T_d
111	CH₂D₂	methane-d2	¹A₁	C_2v
112	CH₃D	methane-d	¹A₁	C_3v
113	CH₄	Methane	¹A₁	T_d
114	CHD₃	methane-d3	¹A₁	C_3v
115	SiH₂D₂	silane-d2
116	SiH₄	Silane	¹A₁	T_d
117	GeH₄	Germane	¹A₁	T_d
118	SiH₅⁺	Silane, protonated
119	N	Nitrogen atom	⁴S	K_h
120	N	Nitrogen atom	²D	K_h
121	N^-	Nitrogen atom anion	³S	K_h
122	N⁺	Nitrogen atom cation	³P	K_h
123	P	Phosphorus atom	⁴S	K_h
124	P^-	Phosphorus atom anion	³P	K_h
125	P⁺	Phosphorus atom cation	³P	K_h
126	V	Vanadium atom	⁴F	K_h
127	V⁺	Vanadium atom cation	⁵D	K_h
128	As	Arsenic atomic	⁴S	K_h
129	As^-	Arsenic anion	³P	K_h
130	As⁺	Arsenic cation	³P	K_h
131	NH	Imidogen	¹Σ⁺	C_∞v
132	NH^-	Imidogen anion	²Π	C_∞v
133	NH⁺	imidogen cation	²Π	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	PH	phosphorus monohydride	¹Δ	C_∞v
136	AsH	Arsenic monohydride	³Σ	C_∞v
137	AsH	Arsenic monohydride	¹Σ	C_∞v
138	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
139	NH₂	Amino radical	²B₁	C_2v
140	NH₂⁺	Amino cation	³B₁	C_2v
141	NH₂⁺	Amino cation	¹A₁	C_2v
142	AsH₂	Arsenic dihydride	²A₁	C_2v
143	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
144	NH₃	Ammonia	¹A₁	C_3v
145	NH₃^-	Ammonia anion	²A₁	C_3v
146	NH₃⁺	ammonia cation	²A₂^"	D_3h
147	PH₃	Phosphine	¹A₁	C_3v
148	PH₃⁺	Phosphine cation	²A₁	C_3v
149	AsH₃⁺	Arsine cation	²A₁	C_3v
150	AsH₄⁺	Arsonium
151	NH₄	Ammonium radical
152	NH₄⁺	ammonium cation	¹A₁	T_d
153	PH₄	Phosphoranyl radical
154	O	Oxygen atom	³S	K_h
155	O^-	Oxygen atom anion	²P	K_h
156	O⁺	Oxygen atom cation	⁴S	K_h
157	S	Sulfur atom	³P	K_h
158	S	Sulfur atom
159	S^-	Sulfur atom anion	²P	K_h
160	S⁺	Sulfur atom cation	⁴S	K_h
161	Se	Selenium atom	³P	K_h
162	Se^-	Selenium atom anion	²P	K_h
163	Se⁺	Selenium atom cation	⁴S	K_h
164	OH	Hydroxyl radical	²Π	C_∞v
165	OH^-	hydroxide anion	¹Σ	C_∞v
166	OH⁺	hydoxyl cation	³Σ	C_∞v
167	OH⁺	hydoxyl cation	¹Σ	C_∞v
168	HS	Mercapto radical	²Π	C_∞v
169	HS^-	mercapto anion	¹Σ	C_∞v
170	HS⁺	sulfur monohydride cation	³Σ	C_∞v
171	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
172	HSe^-	selenium monohydride anion	¹Σ	C_∞v
173	HSe⁺	selenium monohydride cation	³Σ	C_∞v
174	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
175	H₂O	Water	¹A₁	C_2v
176	H₂O^-	water anion	²A₁	C_2v
177	H₂O^-	water anion	²A^'	C_s
178	H₂O⁺	water cation	²B₁	C_2v
179	HDO	Water-d1	¹A₁	C_2v
180	H₂S	Hydrogen sulfide	¹A₁	C_2v
181	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
182	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
183	H₂Se	Hydrogen selenide	¹A₁	C_2v
184	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
185	H₃O⁺	hydronium cation	¹A₁	C_3v
186	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
187	F	Fluorine atom	²P	K_h
188	F^-	Fluorine atom anion	¹S	K_h
189	F⁺	Fluorine atom cation	³S	K_h
190	F⁺	Fluorine atom cation	¹D	K_h
191	Cl	Chlorine atom	²P	K_h
192	Cl^-	Chlorine atom anion	¹S	K_h
193	Cl⁺	Chlorine atom cation	³P	K_h
194	Cl⁺	Chlorine atom cation	¹D	K_h
195	Br	Bromine atom	²P	K_h
196	Br^-	Bromine atom anion	¹S	K_h
197	Br⁺	Bromine atom cation	³P	K_h
198	DF	Hydrofluoric acid-d	¹Σ	C_∞v
199	HF	Hydrogen fluoride	¹Σ	C_∞v
200	HF^-	hydrogen fluoride anion	²Σ	C_∞v
201	HF⁺	hydrogen fluoride cation	²Π	C_∞v
202	HCl	Hydrogen chloride	¹Σ	C_∞v
203	HCl⁺	hydrogen chloride cation	²Π	C_∞v
204	HBr	hydrogen bromide	¹Σ	C_∞v
205	HBr^-	hydrogen bromide anion	²Σ	C_∞v
206	HBr⁺	hydrogen bromide cation	²Π	C_∞v
207	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
208	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
209	Ne	Neon atom	¹S	K_h
210	Ne	Neon atom
211	Ne^-	Neon atom anion	²S	K_h
212	Ne⁺	Neon atom cation	²P	K_h
213	Ar	Argon atom	¹S	K_h
214	Ar^-	Argon atom anion	²S	K_h
215	Ar⁺	Argon atom cation	²P	K_h
216	Kr	Krypton atom	¹S	K_h
217	Kr⁺	Krypton cation	²P	K_h
218	HeLi⁺	Helium Lithium cation
219	NeH	neon hydrogen	²Σ	C_∞v
220	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
221	ArH⁺	Argon hydride cation	¹Σ	C_∞v
222	KrH⁺	Protonated Krypton	¹Σ	C_∞v
223	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
224	Li₂	Lithium diatomic	¹Σ_g	D_∞v
225	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
226	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
227	NaLi	lithium sodium	¹Σ	C_∞v
228	Na₂	Sodium diatomic	¹Σ_g	D_∞h
229	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
230	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
231	LiBe	Lithium Beryllium	²Σ	C_∞v
232	LiMg	Lithium magnesium	²Σ	C_∞v
233	NaBe	Sodium Beryllium	²Σ	C_∞v
234	NaMg	Sodium Magnesium	²Σ	C_∞v
235	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
236	Be₂	Beryllium diatomic	³Π_g	D_∞h
237	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
238	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
239	BeMg	Beryllium Magnesium	¹Σ	C_∞v
240	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
241	LiB	Lithium boride	³Π	C_∞v
242	LiAl	Lithium Aluminum
243	NaAl	Sodium aluminum	¹Σ	C_∞v
244	BeB	Beryllium monoboride	²Π	C_∞v
245	B₂	Boron diatomic	³Σ_g	D_∞h
246	B₂	Boron diatomic	¹Σ_g	D_∞h
247	B₂	Boron diatomic	⁵Σ_u	D_∞h
248	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
249	B₂⁺	Boron diatomic cation	²Π	D_∞h
250	BAl	Boron Aluminum	³Σ	C_∞v
251	BGa	Boron Gallium	³Σ	C_∞v
252	AlGa	Aluminum Gallium	³Σ	C_∞v
253	AlGa	Aluminum Gallium	¹Σ	C_∞v
254	Ga₂	Gallium diatomic	³P_iu
255	HBBH	Diborane(2)	³Σ_G	D_∞h
256	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
257	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
258	B₂H₆	Diborane	¹A_g	D_2h
259	B₂H₆⁺	Diborane cation
260	Al₂H₆	dialane	¹A_G	D_2h
261	Ga₂H₆	digallane	¹A_G	D_2h
262	LiC	Lithium Carbide	⁴Σ	C_∞v
263	BeC	Beryllium Carbide	³Σ^-	C_∞v
264	BeC	Beryllium Carbide
265	BC	boron monocarbide	⁴Σ^-	C_∞v
266	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
267	BC⁺	boron monocarbide cation	¹Σ	C_∞v
268	AlC	Aluminum carbide	⁴Σ	C_∞v
269	BSi	Boron silicide	⁴Σ	C_∞v
270	BSi	Boron silicide	²Σ	C_∞v
271	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
272	C₂	Carbon diatomic	³Σ_g^-
273	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
274	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
275	C₂⁺	carbon diatomic cation	²Π	D_∞h
276	SiC	silicon monocarbide	³Σ	C_∞v
277	SiC	silicon monocarbide	¹Σ	C_∞v
278	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
279	GeC	Germanium monocarbide	¹Σ	C_∞v
280	GeC	Germanium monocarbide
281	SiGe	Silicon Germanium
282	Ge₂	Germanium diatomic	³Σ_g	D_∞h
283	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
284	C₂H	Ethynyl radical	²Σ	C_∞v
285	C₂H^-	Ethynyl anion	¹Σ	C_∞v
286	C₂H₂	Acetylene	¹Σ_g	D_∞h
287	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
288	C₂H₂⁺	acetylene cation
289	CCH₂	vinylidene	³B₂	C_2v
290	H₂CC^-	vinylidene anion
291	HCCH^-	acetylene anion
292	HCCH^-	acetylene anion
293	Si₂H₂	disilyne
294	Si₂H₂	disilyne
295	Si₂H₂	disilyne
296	Si₂H₂	disilyne
297	CH₃Li	methyl lithium	¹A₁	C_3v
298	CH₂BH	methyleneborane	¹A₁	C_2v
299	C₂H₃	vinyl	²A^'	C_s
300	C₂H₃^-	vinyl anion	¹A^'	C_s
301	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
302	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
303	C₂H₄	Ethylene	¹A_g	D_2h
304	C₂H₄⁺	Ethylene cation	²B₃	D₂
305	Si₂H₄	Disilene
306	Si₂H₄	Disilene
307	Si₂H₄	Disilene
308	CH₃BH₂	methylborane	¹A^'	C_s
309	C₂H₅	Ethyl radical	²A^'	C_s
310	C₂H₅^-	Ethyl anion	¹A^'	C_s
311	C₂H₆	Ethane	¹A_1g	D_3d
312	C₂H₆	Ethane	¹A₁^'	D_3h
313	C₂H₆⁺	ethane cation	²B_g	C_2h
314	Si₂H₆	disilane	¹E_u	D_3d
315	C₂H₇⁺	Ethane, protonated	¹A	C₂
316	LiN	Lithium Nitride	³Σ	C_∞v
317	LiN	Lithium Nitride	¹Σ	C_∞v
318	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
319	LiP	Lithium monophosphide
320	LiP	Lithium monophosphide
321	BeN	Beryllium mononitride	⁴Σ	C_∞v
322	BeN	Beryllium mononitride	²Π	C_∞v
323	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
324	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
325	MgN	Magnesium Nitride
326	MgN	Magnesium Nitride
327	BN^-	boron nitride anion	²Σ	C_∞v
328	BP	Boron monophosphide	³Π	C_∞v
329	BP	Boron monophosphide	¹Σ	C_∞v
330	AlP	Aluminum monophosphide	³Σ	C_∞v
331	AlP	Aluminum monophosphide	³Π	C_∞v
332	AlP	Aluminum monophosphide	¹Σ	C_∞v
333	GaN	Gallium mononitride	³Π	C_∞v
334	GaN	Gallium mononitride	¹Σ	C_∞v
335	GaP	Gallium monophosphide	³Σ	C_∞v
336	GaP	Gallium monophosphide	¹Σ	C_∞v
337	GaAs	Gallium arsenide	³Π
338	GaAs	Gallium arsenide	¹Σ
339	BN	boron nitride	³Π	C_∞v
340	BN	boron nitride	¹Σ	C_∞v
341	BN⁺	boron nitride cation	²Π	C_∞v
342	CN	Cyano radical	²Σ	C_∞v
343	CN^-	cyanide anion	¹Σ	C_∞v
344	CN⁺	Cyano cation	¹Σ	C_∞v
345	SiP	Silicon monophosphide	²Π	C_∞v
346	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
347	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
348	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
349	N₂	Nitrogen diatomic
350	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
351	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
352	PN	Phosphorus mononitride	¹Σ	C_∞v
353	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
354	AsN	Arsenic mononitride	¹Σ	C_∞v
355	AsP	Arsenic monophosphide	¹Σ	C_∞v
356	HCN	Hydrogen cyanide	¹Σ	C_∞v
357	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
358	HNC⁺	hydrogen isocyanide cation
359	HCP⁺	Phosphaethyne cation
360	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
361	LiNH₂	lithium amide
362	HBNH	Boranimine	¹Σ	C_∞v
363	CNH₂	Aminomethylidyne radical	²B₂	C_2v
364	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
365	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
366	HCNH	methyleneazane	²A^'	CS cis
367	HCNH	methyleneazane	²A^'	CS trans
368	H₂NN	Isodiazene
369	N₂H₂	(Z)-Diazene	¹A₁	C_2v
370	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
371	CH₂NH	Methanimine	¹A^'	C_s
372	CH₂NH⁺	Methanimine cation
373	CHNH₂	aminomethylene
374	CHNH₂⁺	Aminocarbene cation
375	CH₂PH	Phosphaethene	¹A^'	C_s
376	BH₂NH₂	Boranamine
377	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
378	N₂H₄	Hydrazine	¹A	C₂
379	N₂H₄⁺	hydrazine cation	²A_G	C_2h
380	CH₃NH₂	methyl amine	¹A^'	C_s
381	SiH₃NH₂	Silane, amino
382	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
383	BH₃PH₃	borane phosphine
384	BH₃NH₃	borane ammonia	¹A₁	C_3v
385	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
386	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
387	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
388	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
389	N₂H₇⁺	ammonia ammonium dimer
390	LiO	lithium oxide	²Σ	C_∞v
391	LiO^-	lithium oxide anion	³Σ	C_∞v
392	LiO⁺	lithium oxide cation	¹Σ	C_∞v
393	LiS	Lithium monosulfide	²Π	C_∞v
394	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
395	NaO	sodium monoxide	²Σ	C_∞v
396	NaS	Sodium sulfide	²Π	C_∞v
397	LiSe	Lithium monoselenide
398	BeO	beryllium oxide	¹Σ	C_∞v
399	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
400	BO	boron monoxide	²Σ	C_∞v
401	BO^-	boron monoxide anion	¹Σ	C_∞v
402	ScO	Scandium monoxide	²Σ	C_∞v
403	GaO	Gallium monoxide	²Σ	C_∞v
404	GaS	Gallium monosulfide
405	BO⁺	boron monoxide cation	¹Σ	C_∞v
406	CO	Carbon monoxide	¹Σ	C_∞v
407	CO	Carbon monoxide	³Π	C_∞v
408	CO^-	carbon monoxide anion	²Π	C_∞v
409	CO⁺	carbon monoxide cation	²Σ	C_∞v
410	SiO	Silicon monoxide	¹Σ	C_∞v
411	SiS	silicon monosulfide	¹Σ	C_∞v
412	TiO	Titanium monoxide	³Δ	C_∞v
413	CSe	Carbon monoselenide	¹Σ	C_∞v
414	GeO	Germanium monoxide	¹Σ	C_∞v
415	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
416	GeS	Germanium monosulfide	¹Σ	C_∞v
417	SiSe	Silicon Monoselenide
418	SiSe⁺	Silicon Monoselenide cation
419	GeSe	Germanium monoselenide
420	NO	Nitric oxide	²Π	C_∞v
421	NO^-	nitric oxide anion	³Σ	C_∞v
422	NO⁺	nitric oxide cation	¹Σ	C_∞v
423	NS	Mononitrogen monosulfide	²Π	C_∞v
424	NS^-	nitrogen sulfide anion	³Σ	C_∞v
425	PO	Phosphorus monoxide	²Π	C_∞v
426	PS	phosphorus sulfide	²Σ	C_∞v
427	VO	Vanadium monoxide	⁴Σ^-
428	NSe	Nitrogen monoselenide	²Π	C_∞v
429	AsS	Arsenic monosulfide	²Π	C_∞v
430	PSe	Phosphorus monoselenide	²Π	C_∞v
431	O₂	Oxygen diatomic	³Σ_g	D_∞h
432	O₂	Oxygen diatomic	¹Δ_g	D_∞h
433	O₂^-	oxygen diatomic anion	²Π	D_∞h
434	O₂^--	dioxygen dianion
435	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
436	SO	Sulfur monoxide	³Σ	C_∞v
437	SO	Sulfur monoxide	¹Σ	C_∞v
438	SO⁺	sulfur monoxide cation	²Π	C_∞v
439	S₂	Sulfur diatomic	³Σ_g	D_∞h
440	SeO	Selenium monoxide	³Σ	C_∞v
441	SeO	Selenium monoxide	¹?	C_∞v
442	Se₂	Selenium diatomic	³Σ_g	D_∞h
443	LiOH	lithium hydroxide	¹Σ	C_∞v
444	BeOH	beryllium monohydroxide	²A^'	C_s
445	BeOH	beryllium monohydroxide	²Σ	C_∞v
446	HBO	Boron hydride oxide	¹Σ	C_∞v
447	HBS	hydrogen boron sulfide	¹Σ	C_∞v
448	COH	Hydroxymethylidyne
449	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
450	HCO	Formyl radical	²A^'	C_s
451	HCO^-	formyl anion	¹A^'	C_s
452	HCO⁺	Formyl cation	¹Σ	C_∞v
453	HNO	Nitrosyl hydride	¹A^'	C_s
454	HNO^-	Nitrosyl hydride anion	²A^"	C_s
455	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
456	NOH	Hydroxyimidogen	³A^"	C_s
457	NOH⁺	O-protonated nitric oxide	²A^'	C_s
458	HO₂	Hydroperoxy radical	²A^"	C_s
459	HO₂⁺	Hydroperoxy cation	³A^"	C_s
460	HSO⁺	Sulfur Monoxide, S-protonated
461	SOH	Sulfur Hydroxide
462	SOH⁺	Sulfur Monoxide, protonated
463	HS₂	Thiosulfeno radical	²A^"	C_s
464	H₂CO	Formaldehyde	¹A₁	C_2v
465	H₂CO^-	formaldehyde anion	²A^'	C_s
466	H₂CO^-	formaldehyde anion
467	H₂CO⁺	formaldehyde cation	²B₂	C_2v
468	HOCH	hydroxycarbene	¹A^'	CS trans
469	HOCH	hydroxycarbene	¹A^'	CS cis
470	H₂CS	Thioformaldehyde	¹A₁	C_2v
471	H₂CS^-	thioformaldehyde anion
472	H₂CS^-	thioformaldehyde anion
473	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
474	H₂CSe	Selenoformaldehyde
475	H₂NO	nitroxide	²B₁	C_2v
476	H₂NO	nitroxide	²A^'	C_s
477	H₂O₂	Hydrogen peroxide	¹A	C₂
478	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
479	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
480	H₂OO	water oxide
481	HOSH	hydrogen thioperoxide
482	H₂S₂	Disulfane	¹A	C₂
483	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
484	H₂Se₂	hydrogen diselenide
485	CH₂OH	Hydroxymethyl radical	²A	C₁
486	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
487	CH₃O^-	methoxy anion	¹A₁	C_3v
488	CH₃O⁺	Methoxy cation	³A₁	C_3v
489	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
490	NH₂OH	hydroxylamine	¹A^'	C_s
491	NH₂OH⁺	Hydroxylamine cation
492	NH₃O	Ammonia Oxide	¹A₁	C_3v
493	H₂POH	Phosphinous acid	¹A₁^'	CS trans
494	H₂POH	Phosphinous acid	¹A₁^'	CS cis
495	H₃PO	Phosphine oxide	¹A₁	C_3v
496	NH₂SH	Thiohydroxylamine
497	CH₃OH	Methyl alcohol	¹A^'	C_s
498	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
499	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
500	CH₃SH	Methanethiol	¹A^'	C_s
501	CH₃SH⁺	Methanethiol cation	²A^"	C_s
502	SiH₃OH	silanol
503	NH₂OH₂⁺	protonated hydroxylamine
504	NH₃OH⁺	N-protonated hydroxylamine
505	H₂OH₂O	water dimer	¹A^'	C_s
506	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
507	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
508	LiF	lithium fluoride	¹Σ	C_∞v
509	LiCl	lithium chloride	¹Σ	C_∞v
510	NaF	sodium fluoride	¹Σ	C_∞v
511	NaF⁺	sodium fluoride cation	²Σ	C_∞v
512	NaCl	Sodium Chloride	¹Σ	C_∞v
513	LiBr	Lithium Bromide	¹Σ	C_∞v
514	LiF⁺	lithium fluoride cation	²Π	C_∞v
515	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
516	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
517	ZnF	Zinc monofluoride	²Σ	C_∞v
518	BF	Boron monofluoride	¹Σ	C_∞v
519	BF^-	Boron monofluoride anion	²Π	C_∞v
520	BF⁺	Boron monofluoride cation	²Σ	C_∞v
521	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
522	AlCl	Aluminum monochloride	¹Σ	C_∞v
523	ScF	Scandium monofluoride	¹Σ	C_∞v
524	BBr	Boron monobromide	¹Σ	C_∞v
525	GaF	Gallium monofluoride	¹Σ	C_∞v
526	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
527	AlBr	Aluminum monobromide
528	GaCl	Gallium monochloride	¹Σ_G	C_∞v
529	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
530	GaBr	Gallium monobromide
531	CF	Fluoromethylidyne	²Π	C_∞v
532	CF^-	carbon monofluoride anion	¹Σ	C_∞v
533	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
534	SiF	silicon monofluoride	²Π	C_∞v
535	SiF^-	silicon monofluoride anion	³Σ	C_∞v
536	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
537	SiCl	Clorosilylidyne	²Π	C_∞v
538	CBr	Carbon monobromide	²Π	C_∞v
539	GeF	Germanium monofluoride	²Π	C_∞v
540	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
541	GeCl	Germanium monochloride	²Π	C_∞v
542	GeCl⁺	Germanium monochloride cation
543	SiBr	Silicon monobromide	²Π	C_∞v
544	SiBr⁺	Silicon monobromide cation
545	NF	nitrogen fluoride	¹Σ	C_∞v
546	NF^-	nitrogen monofluorine anion	²Π	C_∞v
547	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
548	NCl	nitrogen monochloride	³Σ	C_∞v
549	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
550	AsF	Arsenic monofluoride	³Σ	C_∞v
551	AsF	Arsenic monofluoride	¹Δ	C_∞v
552	NBr	nitrogen monobromide	³Σ^-	C_∞v
553	AsCl	Arsenic monochloride	³Σ	C_∞v
554	PBr	Phosphorus monobromide
555	FO	Oxygen monofluoride	²Π	C_∞v
556	FO^-	flourine oxide anion	¹Σ	C_∞v
557	FO⁺	fluorine monoxide cation	³Σ	C_∞v
558	ClO	Monochlorine monoxide	²Π	C_∞v
559	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
560	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
561	SF	Monosulfur monofluoride	²Π	C_∞v
562	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
563	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
564	SCl	sulfur monochloride	²Π	C_∞v
565	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
566	BrO	Bromine monoxide	²Π	C_∞v
567	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
568	BrO⁺	Bromine monoxide cation
569	SeF	Selenium monofluoride	²Π	C_∞v
570	SBr	Sulfur monobromide radical
571	SBr⁺	Sulfur monobromide cation
572	SeCl	Selenium monochloride	²Π	C_∞v
573	SeBr	Selenium monobromide
574	BrCl	Bromine monochloride	¹Σ	C_∞v
575	F₂	Fluorine diatomic	¹Σ_g	D_∞h
576	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
577	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
578	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
579	ClF⁺	clorine monofluoride cation	²Π	C_∞v
580	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
581	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
582	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
583	BrF	Bromine monofluoride	¹Σ	C_∞v
584	Br₂	Bromine diatomic	¹Σ_g	D_∞h
585	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
586	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
587	HCF	Fluoromethylene	¹A^'	C_s
588	HCF	Fluoromethylene	³A^"	C_s
589	HCCl	Chloromethylene	¹A^'	C_s
590	HCCl	Chloromethylene	³A^"	C_s
591	HSiF	fluorosilylene
592	HSiCl	Chlorosilylene
593	HSiBr	monobromosilylene
594	CHBr	bromomethylene	¹A^'	C_s
595	CHBr	bromomethylene	³A^"	C_s
596	HOF	Hypofluorous acid	¹A^'	C_s
597	HOCl	hypochlorous acid	¹A^'	C_s
598	HOCl⁺	hypochlorous acid cation
599	HOBr	Hypobromous acid	¹A^'	C_s
600	HOBr⁺	Hypobromous acid cation	²A^"	C_s
601	F₂H⁺	Fluorine, protonated	¹A^'	C_s
602	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
603	ClFH⁺	Chlorine fluoride, F-protonated
604	FClH⁺	Chlorine fluoride, Cl-protonated
605	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
606	CH₂Br	bromomethyl radical
607	CH₂F	fluoromethyl radical	²A	C_s
608	CH₂F⁺	fluoromethyl cation
609	CH₂Cl⁺	chloromethyl cation
610	CH₂Cl	chloromethyl radical	²A^'	C_s
611	NH₂Cl	chloramine	¹A^'	C_s
612	CH₃F⁺	methyl fluoride cation
613	CD₃F	methylfluoride-d3	¹A₁	C_3v
614	CH₃F	Methyl fluoride	¹A₁	C_3v
615	CD₃Cl	methyl chloride d3	¹A₁	C_3v
616	CH₃Cl	Methyl chloride	¹A₁	C_3v
617	CH₃Cl⁺	Methyl chloride cation
618	SiH₃F	monofluorosilane	¹A₁	C_3v
619	SiH₃Cl	chlorosilane	¹A₁	C₁
620	CH₃Br	methyl bromide	¹A₁	C_3v
621	GeH₃F	monofluorogermane
622	GeH₃Cl	monochlorogermane
623	NH₃Cl⁺	protonated monochloroammonia
624	CH₃ClH⁺	methyl chloride, protonated
625	NH₄Cl	Ammonium chloride
626	LiNe⁺	Lithium Neon cation
627	Ne₂	Neon diatomic	¹Σ_g	D_∞h
628	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
629	Ar₂	Argon diatomic	¹S_g	D_∞h
630	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
631	Li₃	Lithium trimer	²B₂	C_2v
632	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
633	C₃	carbon trimer	¹Σ_g	D_∞h
634	C₃	carbon trimer	¹A₁	C_2v
635	SiC₂	Silicon dicarbide
636	C₃H₄	cyclopropene	¹A₁	C_2v
637	CH₂CCH₂	allene	¹A₁	D_2d
638	CH₃CCH	propyne	¹A^'	C_3v
639	CH₂CHCH₃	Propene	¹A^'	C_s
640	C₃H₇	n-Propyl radical	²A^"	C₁
641	CH₃CHCH₃	Isopropyl radical	²A	C₂
642	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
643	C₃H₈	Propane	¹A₁	C_2v
644	Si₃H₈	trisilane
645	LiCN	lithium cyanide	¹Σ	C*V LiCN
646	LiCN	lithium cyanide	¹A^'	C_s
647	LiCN	lithium cyanide	¹Σ	C*V LiNC
648	NaCN	Sodium Cyanide	¹Σ	C_∞v
649	NaCN	Sodium Cyanide	¹A	C_s
650	NaCN	Sodium Cyanide	¹Σ	C_∞v
651	ZnCN	Zinc monocyanide	²Σ	C_∞v
652	ZnNC	Zinc isocyanide	²Σ	C_∞v
653	AlCN	Aluminum monocyanide
654	AlNC	Aluminum isocyanide
655	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
656	CNN	Diazocarbene
657	NCN	Cyanoimidogen	³Σ_g	D_∞h
658	NCN	Cyanoimidogen	¹Σ_g	D_∞h
659	N₃	azide radical	²Π_g	D_∞h
660	N₃⁺	azide cation	³Σ_g	D_∞h
661	N₃⁺	azide cation	³Σ	C_∞v
662	HN₃	hydrogen azide	¹A^'	C_s
663	HN₃⁺	Hydrazoic acid cation
664	HNCNH	diiminomethane	¹A	C₂
665	HNNNH⁺	1,2-Triazadienium
666	NH₂NN⁺	hydrazoic acid, protonated
667	CH₃CN	Acetonitrile	¹A₁	C_3v
668	HCNCH₂⁺	2H-Azirine cation
669	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
670	NH₂CNH⁺	cyanamide, cn protonated
671	NH₃CN⁺	cyanamide, amine protonated
672	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
673	CH₃CH₂NH₂	Ethylamine
674	Li₂O	dilithium oxide	¹Σ_g	D_∞h
675	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
676	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
677	Li₂S	dilithium sulfide	¹A₁	C_2v
678	Na₂O	disodium monoxide	¹Σ_g	Linear
679	Na₂O	disodium monoxide	¹A₁	C_2v
680	Na₂S	Sodium sulfide
681	Na₂S	Sodium sulfide
682	LiO₂	Lithium dioxide
683	NaO₂	Sodium superoxide
684	CCO	Dicarbon monoxide	³Σ	C_∞v
685	CCO	Dicarbon monoxide	¹Π	C_∞v
686	NCO	isocyanato radical	²Π	C_∞v
687	N₂O	Nitrous oxide	¹Σ	C_∞v
688	N₂O^-	Nitrous oxide anion	²A^'	C_s
689	NNS	Nitrogen sulfide	¹Σ	C_∞v
690	CO₂	Carbon dioxide	¹Σ_g	D_∞h
691	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
692	OCS	Carbonyl sulfide	¹Σ	C_∞v
693	CS₂	Carbon disulfide	¹Σ_g	D_∞h
694	CS₂^-	Carbon disulfide anion	²A₁	C_2v
695	TiO₂	Titanium dioxide	¹A₁	C_2v
696	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
697	OCSe	Carbonyl selenide	¹Σ	C_∞v
698	SCSe	Carbon sulfide selenide
699	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
700	NO₂	Nitrogen dioxide	²A₁	C_2v
701	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
702	NSO	sulfinyl amidogen
703	SNO	Nitrogen oxide sulfide
704	O₃	Ozone	¹A₁	C_s
705	SO₂	Sulfur dioxide	¹A₁	C_2v
706	SSO	Disulfur monoxide	¹A^'	C_s
707	S₃	Sulfur trimer	¹A₁	C_2v
708	S₃	Sulfur trimer
709	S₃⁺	Sulfur trimer cation	²B₂	C_2v
710	SeO₂	Selenium dioxide	¹A₁	C_2v
711	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
712	HCCO	ketenyl radical	²Π	C_∞v
713	HCCO	ketenyl radical	²A^"	C_s
714	HCNO	fulminic acid	¹Σ	C_∞v
715	HCOO	formate neutral radical	²A^'	C_s
716	HOCO	Hydrocarboxyl radical	¹A^'	cis
717	HOCO	Hydrocarboxyl radical	¹A^'	trans
718	O₃H⁺	protonated ozone	¹A^'	C_s
719	O₃H⁺	protonated ozone
720	C₂H₂O	Oxirene	¹A₁	C_2v
721	CH₂CO	Ketene	¹A₁	C_2v
722	CH₂CS	Thioketene
723	Be(OH)₂	Beryllium hydroxide
724	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
725	NH₂NO	Nitrosamide	¹A	C₁
726	H₂COO	Dioxymethyl radical	²A^'	C_s
727	H₂COO⁺	dioxymethyl cation	²A^'	C_s
728	HCOOH	Formic acid	¹A^'	C_s
729	HCOOH	Formic acid
730	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
731	BH₃CO	Borane carbonyl	¹A₁	C_3v
732	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
733	CH₂COH⁺	ketene, protonated
734	CHONH₂	formamide	¹A^'	Planar
735	CHONH₂	formamide	¹A	Non-Planar
736	CNOH₃	1,2-oxaziridine	¹A	C₁
737	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
738	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
739	NHCHSH	Methanimidothioic acid
740	C₂H₄O	Ethylene oxide	¹A₁	C_2v
741	C₂H₄O⁺	ethylene oxide cation
742	CH₃CHO	Acetaldehyde	¹A^'	C_s
743	CH₃CHO⁺	acetaldehyde cation
744	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
745	C₂H₄S	Thiirane	¹A₁	C_2v
746	CH₂CHSH	Ethenethiol
747	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
748	NH₂CHOH⁺	Formamide, O-protonated
749	CH₃SSH	Hydrogen methyl disulfide
750	HSCH₂SH	Methanedithiol
751	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
752	CH₃CH₂SH	ethanethiol	¹A^'	C_s
753	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
754	CH₃SCH₃⁺	dimethyl sulfide cation
755	CNF	iso cyanogen fluoride	¹Σ	C_∞v
756	BrCN	Cyanogen bromide	¹Σ	C_∞v
757	FBO	Boron monofluoride monoxide
758	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
759	BeBr₂	Beryllium bromide
760	FCO	Carbonyl fluoride	²A^'	C_s
761	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
762	ClCO	carbonyl monochloride	²A^'	C_s
763	BF₂	Boron difluoride radical	²A₁	C_2v
764	FNO	Nitrosyl fluoride	¹A^'	C_s
765	ClNO	Nitrosyl chloride	¹A^'	C_s
766	FNS	Thionitrosyl fluoride	¹A^'	C_s
767	FSN	Thiazyl fluoride	¹A^'	C_s
768	OPCl	Phosphorus oxychloride
769	CF₂	Difluoromethylene	¹A₁	D_∞h
770	CFCl	chlorofluoromethylene	¹A^'	C_s
771	SiF₂	Silicon difluoride	³B₁	C_2v
772	GeF₂	Germanium difluoride	¹A₁	C_2v
773	GeCl₂	Germanium dichloride	¹A₁	C_2v
774	FOO⁺	Fluorine dioxide cation
775	OClO	Chlorine dioxide	²B₁	D_∞h
776	OClO^-	Chlorine dioxide anion	¹A^'	C_s
777	ClSO	Sulfur chloride oxide	²A^"	C_s
778	BrOO	Bromine dioxide
779	OBrO	Bromine dioxide radical	²B₁	C_2v
780	PF₂	Phosphorus difluoride
781	PF₂⁺	Phosphorus difluoride cation
782	FClO	chlorosyl fluoride	¹A^'	C_s
783	ClOF	Chlorine hypofluorite	¹A^'	C_s
784	SF₂	sulfur difluoride	¹A₁	C_2v
785	SF₂^-	sulfur difluoride anion	²Π	D_∞h
786	SCl₂	Sulfur dichloride	¹A₁	C_2v
787	SeF₂	Selenium difluoride
788	SeCl₂	Selenium Dichloride
789	SBr₂	Sulfur dibromide
790	SeBr₂	Selenium dibromide
791	Br₃^-	tribromide anion
792	SFCl	Sulfur chloride fluoride
793	HCCF	Fluoroacetylene	¹Σ	C_∞v
794	CHF₂	difluoromethyl radical	²A	C_s
795	CHF₂⁺	difluoromethyl cation
796	CHFCl	Chlorofluoromethyl radical
797	CHFCl⁺	Chlorofluoromethyl cation
798	CHCl₂⁺	dichloromethyl cation
799	NHF₂	difluoramine
800	NHCl₂	dichloroamine
801	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
802	SiH₂F₂	difluorosilane
803	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
804	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
805	CH₂Br₂	dibromomethane	¹A₁	C_2v
806	CH₃MgBr	Methyl Magnesium Bromide
807	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
808	CH₂FOH	fluoromethanol
809	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
810	C₄	Carbon tetramer	³Σ_g	D_∞h
811	C₄	Carbon tetramer
812	C₄H₄	Tetrahedrane
813	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
814	Li₃N	trilithium nitride	¹A^'	D_3h
815	C₂N₂	Cyanogen	¹Σ_g	D_∞h
816	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
817	HNCCNH	Ethenediimine
818	CH₅N₃	Guanidine	¹A	C₁
819	C₃O	Tricarbon monoxide	¹Σ	C_∞v
820	ONNO	NO dimer	¹A_g	trans C2H
821	ONNO	NO dimer	¹A₁	cis C2V
822	S₂N₂	Disulfur dinitride	¹A_G	D_2h
823	NO₃^-	nitrate anion	¹A₁^'	D_3h
824	SO₃	Sulfur trioxide	¹A₁^'	D_3h
825	SO₃^--	Sulfate dianion
826	S₄	Sulfur tetramer
827	S₄	Sulfur tetramer
828	S₄	Sulfur tetramer
829	HNO₃	Nitric acid	¹A^'	C_s
830	C₃H₂O	Propadienal
831	C₃H₂O	Propadienal
832	C₂H₂O₂	Ethanedial	¹A_g	C_2h
833	CH₃NO₂	Methane, nitro-	¹A^'	C_s
834	H₃AlO₃	Aluminum hydroxide
835	CH₂CHCHO	Acrolein	¹A^'	C_s
836	CH₃COCH₂	Acetonyl radical	²A^"	C_s
837	Li₂F₂	Lithium fluoride dimer
838	CF₂O	Carbonic difluoride	¹A₁	C_2v
839	CF₂O⁺	Carbonic difluoride cation
840	Cl₂CS	Thiophosgene	¹A₁	C_2v
841	BF₃	Borane, trifluoro-	¹A^'	D_3h
842	BF₃⁺	boron trifluoride cation
843	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
844	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
845	BCl₃⁺	Boron Trichloride cation
846	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
847	CF₂Cl	difluorochloromethyl radical
848	CFCl₂	dichlorofluoromethyl radical
849	ClO₂F	Chloryl fluoride	¹A^'	C_s
850	SSCl₂	Thiothionyl chloride
851	NF₃	Nitrogen trifluoride	¹A₁	C_3v
852	SF₃	Sulfur trifluoride	²A^'	C_s
853	HClO₃	Chloric Acid	¹A^'	C_s
854	HClO₃	Chloric Acid	¹A	C₁
855	CHF₃	Methane, trifluoro-	¹A₁	C_3v
856	SiHF₃	trifluorosilane
857	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
858	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
859	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
860	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
861	CH₂CHCH₂F	Allyl Fluoride
862	CH₂CHCH₂F	Allyl Fluoride
863	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
864	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
865	B₂O₃	diboron trioxide
866	B₂O₃	diboron trioxide
867	C₃H₃NO	Isoxazole	¹A^'	C_s
868	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
869	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
870	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
871	CHCl₂CCH	3,3-dichloropropyne
872	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
873	C₃H₂O₃	vinylene carbonate
874	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
875	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
876	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
877	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	KH	Potassium hydride	kh
17	KH⁺	Potassium hydrogen cation	kh+
18	CuH	Copper monohydride	cuh
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	MgH^-	magnesium monohydride anion	mgh-
26	MgH⁺	magnesium monohydride cation	mgh+
27	CaH	Calcium monohydride	cah
28	CaH⁺	Calcium monohydride cation	cah+
29	ZnH	Zinc monohydride	znh
30	CaH₂	Calcium Hydride	cah2
31	ZnH₂	Zinc hydride	znh2
32	AlH	aluminum monohydride	alh
33	ScH⁺	Scandium monohydride cation	sch+
34	BH₂	boron dihydride	bh2
35	AlH₂	aluminum dihydride	alh2
36	AlH₂^-	aluminum dihydride anion	alh2-
37	AlH₂⁺	aluminum dihydride cation	alh2+
38	BH₃^-	boron trihydride anion	bh3-
39	AlH₄^-	Aluminum tetrahydride anion	alh4-
40	Ti	Titanium atom	ti
41	Ti^-	Titanium atom anion	ti-
42	Ti⁺	Titanium atom cation	ti+
43	Sn	Tin atom	sn
44	Sn⁺	Tin cation	sn+
45	GeH	germylidene	geh
46	SiH₂^-	silicon dihydride anion	sih2-
47	SiH₂⁺	silicon dihydride cation	sih2+
48	GeH₂	germylene	geh2
49	SiH₃^-	Silyl anion	sih3-
50	CH₄^-	Methane anion	ch4-
51	CH₄⁺	Methane cation	ch4+
52	SiH₄⁺	Silane cation	sih4+
53	SnH₄	Stannane	snh4
54	Sb	Antimony atom	sb
55	NH	Imidogen	nh
56	PH^-	phosphorus monohydride anion	ph-
57	PH⁺	phosphorus monohydride cation	ph+
58	SbH	Antimony monohydride	sbh
59	ND₂	Amidogen-d2	nd2
60	NH₂^-	amino anion	nh2-
61	PH₂	Phosphino radical	ph2
62	PH₂^-	Phosphino anion	ph2-
63	PH₂⁺	Phosphino cation	ph2+
64	ND₃	Ammonia-d3	nd3
65	AsH₃	Arsine	ash3
66	SbH₃	Stibine	sbh3
67	PH₄⁺	phosphonium cation	ph4+
68	Cr	Chromium atom	cr
69	Te	Tellurium atom	te
70	Te⁺	Tellurium atom cation	te+
71	DO	Hydroxyl-d	od
72	DS	Mercapto-d	ds
73	CrH	Chromium hydride	crh
74	HSe	Selenium monohydride	hse
75	TeH	Telluryl radical	teh
76	D₂O	Deuterium oxide	d2o
77	D₂S	Hydrogen sulfide-d2	d2s
78	H₂Te	Hydrogen Telluride	h2te
79	H₃S⁺	Sulfonium cation	h3s+
80	Mn	Manganese atom	mn
81	I	Iodine atom	iodine
82	I^-	Iodine atom anion	iodine-
83	I⁺	Iodine atom cation	iodine+
84	DCl	Hydrochloric acid-d	dcl
85	HCl^-	hydrogen chloride anion	hcl-
86	HI	Hydrogen iodide	hi
87	HI⁺	Hydrogen iodide cation	hi+
88	H₂F⁺	dihydrogen fluoride cation	h2f+
89	H₂I⁺	Iodonium	h2i+
90	Fe	Iron atom	fe
91	Xe	Xenon atom	xe
92	XeH⁺	Xenon, protonated	xeh+
93	Co	Cobalt atom	cobalt
94	Ni	Nickel atom	ni
95	NaLi^-	lithium sodium anion	lina-
96	NaLi⁺	lithium sodium cation	lina+
97	LiK	Lithium Potassium	lik
98	NaK	Sodium Potassium	nak
99	NaK⁺	Sodium Potassium diatomic cation	nak+
100	K₂	Potassium diatomic	k2
101	Cu₂	Copper diatomic	cu2
102	Mg₂^-	magnesium diatomic anion	mg2-
103	Mg₂⁺	magnesium diatomic cation	mg2+
104	Ca₂	Calcium diatomic	ca2
105	Al₂	Aluminum diatomic	al2
106	Al₂^-	aluminum diatomic anion	al2-
107	Al₂⁺	aluminum diatomic cation	al2+
108	LiBH₄	Lithium borohydride	libh4
109	CaC	Calcium monocarbide	cac
110	BC^-	boron monocarbide anion	bc-
111	BC⁺	boron monocarbide cation	bc+
112	SiC⁺	silicon monocarbide cation	sic+
113	Si₂	Silicon diatomic	si2
114	Si₂^-	silcon diatomic anion	si2-
115	Si₂⁺	silcon diatomic cation	si2+
116	C₂H⁺	Ethynyl cation	c2h+
117	ZnCH₂	Zinc methylene	znch2
118	CCH₂	vinylidene	vinylidene
119	CuCH₃	monomethyl copper	cuch3
120	ZnCH₃	Zinc monomethyl	znch3
121	C₂H₄^-	Ethylene anion	c2h4-
122	CH₃CH	methylmethylene	ch3ch
123	CH₂SiH₂	silaethylene	ch2sih2
124	C₂H₅⁺	Ethyl cation	c2h5+
125	CH₃SiH₃	methyl silane	ch3sih3
126	GeH₃CH₃	methyl germane	geh3ch3
127	BeN^-	Beryllium mononitride anion	ben-
128	AlN^-	aluminum mononitride anion	aln-
129	AlN⁺	aluminum mononitride cation	aln+
130	AlN	Aluminum nitride	aln
131	CP	Carbon monophosphide	cp
132	CP^-	carbon monophosphide anion	cp-
133	CP⁺	carbon monophosphide cation	cp+
134	SiN	Silicon nitride	sin
135	SiN^-	silicon mononitride anion	sin-
136	SiN⁺	silicon mononitride cation	sin+
137	SiP⁺	Silicon monophosphide cation	sip+
138	TiN	Titanium mononitride	tin
139	PN^-	phosphorus nitride anion	pn-
140	PN⁺	phosphorus nitride cation	pn+
141	P₂^-	phosphorus diatomic anion	p2-
142	P₂⁺	phosphorus diatomic cation	p2+
143	SbN	Antimony nitride	sbn
144	As₂	Arsenic diatomic	as2
145	HNB	hydrogen nitrogen boron	hnb
146	HNC	hydrogen isocyanide	hnc
147	HCN^-	Hydrogen cyanide anion	hcn-
148	HCP	Phosphaethyne	hcp
149	NNH	Dinitrogen monohydride	nnh
150	HPO	Hydrogen phosphorus oxide	hpo
151	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
152	H₂CN⁺	hydrocyanonium cation	h2cn+
153	HCNH⁺	N-protonated HCN	hcnh+
154	N₂H₂	(E)-diazene	n2h2
155	P₂H₄	Diphosphine	p2h4
156	CH₃NH₂⁺	methyl amine cation	ch3nh2+
157	CH₃PH₂	Methyl phosphine	ch3ph2
158	CH₃NH₃⁺	protonated methylamine	ch3nh3+
159	LiO^-	lithium oxide anion	lio-
160	LiO⁺	lithium oxide cation	lio+
161	NaO^-	sodium oxide anion	nao-
162	NaO⁺	sodium oxide cation	nao+
163	KO	Potassium monoxide	ko
164	KO⁺	Potassium monoxide cation	ko+
165	CuO	Copper Monoxide	cuo
166	BeO^-	Beryllium monoxide anion	beo-
167	BeS	beryllium sulfide	bes
168	MgO	magnesium oxide	mgo
169	MgO^-	magnesium oxide anion	mgo-
170	MgO⁺	magnesium oxide cation	mgo+
171	CaO	Calcium monoxide	cao
172	MgS	magnesium sulfide	mgs
173	MgS^-	magnesium sulfide anion	mgs-
174	MgS⁺	magnesium sulfide cation	mgs+
175	CaS	Calcium sulfide	cas
176	ZnO	zinc monoxide	zno
177	ZnS	Zinc sulfide	zns
178	BeS^-	Beryllium monosulfide anion	bes-
179	BeS⁺	Beryllium monosulfide cation	bes+
180	AlO	Aluminum monoxide	alo
181	AlO^-	Aluminum monoxide anion	alo-
182	AlO⁺	aluminum monoxide cation	alo+
183	BS	boron sulfide	bs
184	BS^-	boron monosulfide anion	bs-
185	BS⁺	boron monosulfide cation	bs+
186	AlS	Aluminum sulfide	als
187	AlS^-	aluminum monosulfide anion	als-
188	AlS⁺	aluminum monosulfide cation	als+
189	CS	carbon monosulfide	cs
190	CS^-	carbon monosulfide anion	cs-
191	CS⁺	carbon monosulfide cation	cs+
192	SiO^-	silicon monoxide anion	sio-
193	SiO⁺	silicon monoxide cation	sio+
194	SiS^-	silicon monosulfide anion	sis-
195	SiS⁺	silicon monosulfide cation	sis+
196	CSe^-	Carbon monoselenide anion	cse-
197	CSe⁺	Carbon monoselenide cation	cse+
198	NS⁺	nitrogen sulfide cation	ns+
199	PO^-	phosphorus monoxide anion	po-
200	PO⁺	phosphorus monoxide cation	po+
201	PS^-	phosphorus monosulfide anion	ps-
202	PS⁺	phosphorus monosulfide cation	ps+
203	AsO	Arsenic monoxide	aso
204	AsSe	Arsenic monoselenide	asse
205	SO^-	sulfur monoxide anion	so-
206	S₂^-	sulfur diatomic anion	s2-
207	S₂⁺	sulfur diatomic cation	s2+
208	SeO^-	selenium monoxide anion	seo-
209	SeO⁺	selenium monoxide cation	seo+
210	SeS	Selenium monosulfide	ses
211	SeS^-	selenium monosulfide anion	ses-
212	SeS⁺	selenium monosulfide cation	ses+
213	TeO	Tellurium monoxide	teo
214	Se₂^-	selenium diatomic anion	se2-
215	Se₂⁺	selenium diatomic cation	se2+
216	Te₂	Tellurium diatomic	te2
217	NaOH	sodium hydroxide	naoh
218	KOH	Potassium hydroxide	koh
219	MgOH	magnesium hydroxide	mgoh
220	CaOH	Calcium monohydroxide	caoh
221	HCS	Thioformyl radical	hcs
222	HCS^-	Thioformyl anion	hcs-
223	HCS⁺	Thioformyl cation	hcs+
224	HNS	Sulfur imide	hns
225	HNS^-	Sulfur imide anion	hns-
226	HO₂^-	Hydroperoxy anion	ho2-
227	CH₃O	Methoxy radical	ch3o
228	CH₃S	thiomethoxy	ch3s
229	NH₃S	sulfidoazane	nh3s
230	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
231	CH₃SeH	Methane selenol	ch3seh
232	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
233	H₂ONH₃	Water Ammonia Dimer	h2onh3
234	LiCl^-	lithium chloride anion	licl-
235	LiCl⁺	lithium chloride cation	licl+
236	NaF^-	sodium fluoride anion	naf-
237	KF	Potassium Fluoride	kf
238	NaCl^-	sodium chloride anion	nacl-
239	NaCl⁺	sodium chloride cation	nacl+
240	KCl	Potassium Chloride	kcl
241	CuF	Copper monofluoride	cuf
242	LiBr^-	lithium bromide anion	libr-
243	LiBr⁺	lithium bromide cation	libr+
244	CuCl	Copper monochloride	cucl
245	NaBr	Sodium Bromide	nabr
246	NaBr^-	sodium bromide anion	nabr-
247	NaBr⁺	sodium bromide cation	nabr+
248	KBr	Potassium Bromide	kbr
249	LiI	Lithium Iodide	lii
250	NaI	Sodium Iodide	nai
251	KI	Potassium Iodide	ki
252	LiF^-	lithium fluoride anion	lif-
253	BeF	Beryllium monofluoride	bef
254	BeF⁺	Beryllium monofluoride cation	bef+
255	BeCl	beryllium monochloride	becl
256	MgF	Magnesium monofluoride	mgf
257	MgF^-	magnesium fluoride anion	mgf-
258	CaF	Calcium monofluoride	caf
259	MgCl	magnesium monochloride	mgcl
260	MgCl^-	magnesium monochloride anion	mgcl-
261	MgCl⁺	magnesium monochloride cation	mgcl+
262	CaCl	calcium monochloride	cacl
263	TiCl	Titanium Monochloride	ticl
264	ZnF^-	Zinc monofluoride anion	znf-
265	ZnF⁺	Zinc monofluoride cation	znf+
266	ZnCl	Zinc monochloride	zncl
267	CaBr	Calcium monobromide	cabr
268	BeCl^-	beryllium monochloride anion	becl-
269	BeCl⁺	beryllium monochloride cation	becl+
270	AlF^-	Aluminum monofluoride anion	alf-
271	AlF⁺	Aluminum monofluoride cation	alf+
272	BCl	boron monochloride	bcl
273	BCl^-	boron monochloride anion	bcl-
274	BCl⁺	boron monochloride cation	bcl+
275	AlCl^-	aluminum monochloride anion	alcl-
276	AlCl⁺	aluminum monochloride cation	alcl+
277	AlI	Aluminum monoiodide	ali
278	CF^-	carbon monofluoride anion	cf-
279	CCl	carbon monochloride	ccl
280	CCl^-	carbon monochloride anion	ccl-
281	CCl⁺	carbon monochloride cation	ccl+
282	SiCl^-	silicon monochloride anion	sicl-
283	SiCl⁺	silicon monochloride cation	sicl+
284	NF	nitrogen fluoride	nf
285	NCl^-	nitrogen monochloride anion	ncl-
286	PF	phosphorus monofluoride	pf
287	PF^-	phosphorus monofluoride anion	pf-
288	PF⁺	phosphorus monofluoride cation	pf+
289	PCl	phosphorus chloride	pcl
290	PCl^-	phosphorus monochloride anion	pcl-
291	PCl⁺	phosphorus monochloride cation	pcl+
292	SbF	Antimony monofluoride	sbf
293	SbCl	Antimony monochloride	sbcl
294	ClO^-	chlorine monoxide anion	clo-
295	SF^-	sulfur monofluoride anion	sf-
296	SCl^-	sulfur monochloride anion	scl-
297	IO	Iodine monoxide	io
298	ClF^-	clorine monofluoride anion	clf-
299	BrF^-	bromine fluoride anion	brf-
300	BrF⁺	bromine fluoride cation	brf+
301	BrCl^-	bromine chloride anion	brcl-
302	BrCl⁺	bromine chloride cation	brcl+
303	IF	Iodine monofluoride	if
304	ICl	Iodine monochloride	icl
305	IBr	Iodine monobromide	ibr
306	I₂	Iodine diatomic	i2
307	I₂⁺	Iodine diatomic cation	i2+
308	DOCl	Hypochlorous acid-d	docl
309	HOI	Hypoiodous acid	hoi
310	FHF	Hydrogen difluoride	fhf
311	NH₂F	monofluoroamine	nh2f
312	H₂F₂	Hydrogen fluoride dimer	h2f2
313	SiH₃Br	bromosilane	sih3br
314	CH₃I	methyl iodide	ch3i
315	SiH₃I	Silyl Iodide	sih3i
316	C₃⁺	carbon trimer cation	c3+
317	C₃H₃	cyclopropenyl radical	cpr
318	C₃H₃	Propargyl radical	propargyl
319	C₃H₃^-	Propargyl anion	c3h3-
320	C₃H₃⁺	cyclopropenyl cation	cpr+
321	C₃H₃⁺	Propargyl cation	c3h3+
322	C₃H₅	Allyl radical	allyl
323	C₃H₅⁺	Allyl cation	allyl+
324	CH₃CHCH	1-propenyl radical	ch3chch
325	Zn(CH₃)₂	dimethyl zinc	dmz
326	C₃H₆	Cyclopropane	c3h6
327	C₃H₇⁺	cyclopropane, protonated	c3h7+
328	SiH₂(CH₃)₂	dimethylsilane	dms
329	KCN	Potassium cyanide	kcn
330	CuCN	Copper cyanide	cucn
331	N₃^-	azide anion	n3-
332	HCCN	cyanomethylene	hccn
333	HCNN	diazomethyl radical	hcnn
334	CH₂N₂	diazirine	ch2n2
335	CH₂NN	diazomethane	ch2nn
336	NH₂CN	cyanamide	cyanamide
337	CH₃CN^-	acetonitrile anion	ch3cn-
338	CH₃CN⁺	Acetonitrile cation	ch3cn+
339	CH₃NC	methyl isocyanide	ch3nc
340	CHNCH₂	2H-Azirine	c157164
341	CHNHCH	1H-Azirine	chnhch
342	H₂CCNH	Ethenimine	ch2cnh
343	H₂CNCH	methyleneaminomethylene	ch2nch
344	HCCNH₂	Ethynamine	hccnh2
345	NCNH₃⁺	Cyanamide, protonated	ncnh3+
346	CH₂CHNH	vinylazine	ch2chnh
347	CH₃CHN	methylmethaniminyl radical	ch3chn
348	NHCHNH₂	aminomethanimine	cn2h4
349	C₂H₅N	Aziridine	c2h5n
350	CH₂CHNH₂	aminoethene	aminoethene
351	CH₂NCH₃	N-methylmethanimine	nmm
352	CH₃CHNH	ethanimine	ethanimine
353	NH₂BHNH₂	diaminoborane	nh2bhnh2
354	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
355	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
356	CH₃NHCH₃	Dimethylamine	ch3nhch3
357	CH₃PHCH₃	dimethylphosphine	ch3phch3
358	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
359	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
360	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
361	CNO^-	fulminate	cno-
362	NCO^-	cyanate	nco-
363	SCN	thiocyanato radical	scn
364	SCN^-	thiocyanide anion	scn-
365	BO₂	Boron dioxide	bo2
366	BO₂^-	Boron dioxide anion	bo2-
367	BO₂⁺	Boron dioxide cation	bo2+
368	N₂O⁺	Nitrous oxide cation	n2o+
369	PPO	Phosphorus oxide phosphide	ppo
370	CO₂^-	Carbon dioxide anion	co2-
371	OCS⁺	Carbonyl sulfide cation	cos+
372	SiO₂	silicon dioxide	sio2
373	CS₂⁺	Carbon disulfide cation	cs2+
374	SiS₂	Silicon disulfide	sis2
375	CSe₂	Carbon diselenide	cse2
376	SCTe	Carbon sulfide Telluride	scte
377	NO₂^-	Nitrogen dioxide anion	no2-
378	PO₂	Phosphorus dioxide	po2
379	PO₂^-	Phosphorus dioxide anion	po2-
380	PO₂⁺	Phosphorus dioxide cation	po2+
381	AsO₂	Aresenic dioxide	aso2
382	O₃^-	Ozone anion	o3-
383	O₃⁺	Ozone cation	o3+
384	SO₂^-	Sulfur dioxide anion	so2-
385	SO₂⁺	Sulfur dioxide cation	so2+
386	S₃^-	Sulfur trimer anion	s3-
387	TeO₂	Tellurium Dioxide	teo2
388	CS₂H⁺	Carbon disulfide, protonated	cs2h+
389	HNCO	Isocyanic acid	hnco
390	HOCN	cyanic acid	hocn
391	HNCS	Isothiocyanic acid	hncs
392	HSCN	thiocyanic acid	hscn
393	HCO₂^-	formate anion	hco2-
394	HNNO	nitrosoazane	hnno
395	HNNO⁺	Nitrous oxide, N-protonated	hnno+
396	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
397	HOCO⁺	Hydrocarboxyl cation	hoco+
398	HNO₂	Nitrous acid	hno2
399	HNO₂⁺	nitrous acid cation	hno2+
400	SO₂H⁺	protonated sulfur dioxide	so2h+
401	CH₂CO⁺	Ketene cation	ch2co+
402	HCCOH	ethynol	hccoh
403	CH₂O₂	Dioxirane	diox
404	H₂O₃	Hydrogen trioxide	h2o3
405	HSSSH	trisulfane	hsssh
406	NaOCH₃	Sodium methoxide	naoch3
407	CH₂CHO	Vinyloxy radical	ch2cho
408	CH₃CO	Acetyl radical	ch3co
409	CH₃CO^-	Acetyl anion	ch3co-
410	CH₃CO⁺	acetyl cation	ch3co+
411	CH₂NOH	formaldoxime	ch2noh
412	CH₃NO	nitrosomethane	ch3no
413	CHSNH₂	thioformamide	chsnh2
414	CH₂OOH	CH2OOH radical	ch2ooh
415	CH₃OO	methylperoxy radical	ch3oo
416	CH₃OO^-	methylperoxy anion	ch3oo-
417	CH₃OO⁺	methylperoxy cation	ch3oo+
418	CH₂CHOH	ethenol	ch2choh
419	CH₃CHS	Thioacetaldehyde	ch3chs
420	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
421	CH₂(OH)₂	methanediol	ch2o2h2
422	CH₃OOH	Methyl peroxide	ch3ooh
423	H₂OH₂CO	water formaldehyde dimer	h2oh2co
424	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
425	CH₃CH₂O	Ethoxy radical	ethoxy
426	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
427	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
428	CH₃OCH₂	methoxymethyl radical	ch3och2
429	NH₂CH₂OH	aminomethanol	nh2ch2oh
430	CH₃CH₂OH	Ethanol	etoh
431	CH₃OCH₃	Dimethyl ether	meome
432	CH₃SeCH₃	dimethylselenide	dmse
433	CH₃OHH₂O	methanol water dimer	ch3ohh2o
434	H₂OCH₃OH	water methanol dimer	h2och3oh
435	CuF₂	Copper difluoride	cuf2
436	ZnF₂	Zinc difluoride	znf2
437	FCN	Cyanogen fluoride	fcn
438	ClCN	chlorocyanogen	clcn
439	ICN	Cyanogen iodide	icn
440	BeF₂	Beryllium fluoride	bef2
441	BeCl₂	Beryllium chloride	becl2
442	MgCl₂	Magnesium dichloride	mgcl2
443	CaCl₂	Calcium Chloride	cacl2
444	ZnCl₂	Zinc dichloride	zncl2
445	CaBr₂	Calcium dibromide	cabr2
446	CaF₂	Calcium difluoride	caf2
447	BrNO	Nitrosyl bromide	brno
448	INO	Nitrosyl iodide	ino
449	CF₂^-	Difluoromethylene anion	cf2-
450	CF₂⁺	Difluoromethylene cation	cf2+
451	SiF₂	Silicon difluoride	sif2
452	SiF₂⁺	Silicon difluoride cation	sif2+
453	CCl₂	dichloromethylene	ccl2
454	CCl₂^-	dichloromethylene anion	ccl2-
455	CCl₂⁺	dichloromethylene cation	ccl2+
456	SiCl₂	Dichlorosilylene	sicl2
457	CBr₂	dibromomethylene	cbr2
458	FOO	Dioxygen monofluoride radical	foo
459	ClOO	chloroperoxy radical	cloo
460	ClOO⁺	chloroperoxy cation	cloo+
461	OClO⁺	Chlorine dioxide cation	oclo+
462	ClS₂	Sulfur chloride	cls2
463	NF₂	Difluoroamino radical	nf2
464	NF₂⁺	Difluoroamino cation	nf2+
465	F₂O	Difluorine monoxide	f2o
466	SF₂⁺	sulfur difluoride cation	sf2+
467	Cl₂O	Dichlorine monoxide	cl2o
468	BrOCl	Bromine hypochlorite	brocl
469	BrOBr	Bromine oxide	brobr
470	F₃^-	trifluoride anion	f3-
471	Cl₃^-	trichloride anion	cl3-
472	I₃^-	triiodide	i3-
473	HCCF⁺	fluoroacetylene cation	hccf+
474	HCCCl	Chloroacetylene	hcccl
475	HCCBr	bromoacetylene	hccbr
476	HFCO	formyl fluoride	hfco
477	HFCO⁺	formyl fluoride cation	hfco+
478	COHCl	Formyl chloride	cohcl
479	COHBr	Formyl bromide	cohbr
480	BHF₂	Difluoroborane	bhf2
481	BHCl₂	Borane, dichloro-	bhcl2
482	CHCl₂	dichloromethyl radical	chcl2
483	CHBr₂	dibromomethyl radical	chbr2
484	HOClO	Chlorous acid	hoclo
485	CH₂FCl	fluorochloromethane	ch2fcl
486	CH₂BrF	Methane, bromofluoro-	ch2fbr
487	CH₂FI	fluoroiodomethane	ch2fi
488	CH₂ClI	chloroiodomethane	ch2cli
489	CH₂BrI	bromoiodomethane	ch2bri
490	CH₂I₂	Diiodomethane	ch2i2
491	SiH₂Cl₂	dichlorosilane	sih2cl2
492	CH₂CHF⁺	fluoroethene cation	ch2chf+
493	C₂H₃Cl	Ethene, chloro-	ch2chcl
494	C₂H₃Br	vinyl bromide	c2h3br
495	C₂H₃I	Vinyl iodide	c2h3i
496	CH₃OCl	methyl hypochlorite	ch3ocl
497	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
498	CHClCH₃	1-chloroethyl radical	chclch3
499	C₂H₅F	fluoroethane	c2h5f
500	CH₃CH₂Cl	Ethyl chloride	c2h5cl
501	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
502	C₂H₅Br	Ethyl bromide	etbr
503	C₂H₅I	Ethyl iodide	c2h5i
504	XeF₂	Xenon difluoride	xef2
505	B₄H₁₀	Tetraborane(10)	b4h10
506	C₄⁺	Carbon tetramer cation	c4+
507	C₄H₂	Diacetylene	c4h2
508	C₄H₂⁺	diacetlyene cation	c4h2+
509	C₂H₃CCH	1-Buten-3-yne	c2h3cch
510	C₄H₄	cyclobutadiene	cbd
511	H₂CCCCH₂	Butatriene	h2cccch2
512	C₄H₆	1-Methylcyclopropene	c3100047
513	C₄H₆	Cyclobutene	c822355
514	C₄H₆	Methylenecyclopropane	c6142730
515	CH₂CCHCH₃	1,2-Butadiene	butad12
516	CH₂CHCHCH₂	1,3-Butadiene	c106990
517	CH₃CCCH₃	2-Butyne	c503173
518	CHCCH₂CH₃	1-Butyne	c107006
519	CH₃CHCHCH₂	methylallyl radical	c4h7
520	C₄H₈	methylcyclopropane	mcp
521	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
522	CH₂CHCH₂CH₃	1-Butene	bute1
523	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
524	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
525	B(CH₃)₃	trimethylborane	bme3
526	Al(CH₃)₃	trimethyl aluminum	tma
527	C(CH₃)₃	Tert-butyl radical	tbutyl
528	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
529	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
530	CH₃CH(CH₃)CH₃	Isobutane	isobutane
531	SiH(CH₃)₃	trimethylsilane	trimsi
532	C₂N₂⁺	Cyanogen cation	c2n2+
533	P₄	Phosphorus tetramer	p4
534	As₄	Arsenic tetramer	as4
535	HCCCN	Cyanoacetylene	hcccn
536	H₂CNCN	cyanamide, methylene	ch2ncn
537	C₃H₃N	acrylonitrile	ch2chcn
538	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
539	CH₃N₃	methyl azide	ch3n3
540	NH₂CCNH₂	Diaminoacetylene	daa
541	NH₂CH₂CN	Aminoacetonitrile	aan
542	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
543	C₂H₅CN	ethyl cyanide	c2h5cn
544	C₄H₆	Bicyclo[1.1.0]butane	c157335
545	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
546	H₂NCHCHNH₂	diaminoethylene	dae
547	CH₆N₃⁺	guanidinium	ch6n3+
548	C₃H₇N	Cyclopropylamine	cpram
549	CH₇N₃	triaminomethane	tam
550	C₃H₇N	Azetidine	azet
551	C₄H₈	cyclobutane	cbutane
552	C₂H₈N₂	Ethylenediamine	ethdiam
553	CH₃NHNHCH₃	dimethyl hydrazine	dmh
554	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
555	N(CH₃)₃	Trimethylamine	trimeam
556	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
557	P(CH₃)₃	trimethylphosphine	tmp
558	N(SiH₃)₃	trisilylamine	tsa
559	As(CH₃)₃	trimethyl arsine	tmas
560	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
561	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
562	Li₂O₂	dilithium dioxide	li2o2
563	Na₂O₂	disodium dioxide	na2o2
564	K₂O₂	dipotassium dioxide	k2o2
565	B₂O₂	Diboron dioxide	b2o2
566	CO₃	Carbon trioxide	co3
567	CO₃^--	carbonate	co3--
568	CS₃^--	Carbonotrithioate	cs3--
569	NO₃	Nitrogen trioxide	no3
570	NO₃⁺	nitrogen trioxide cation	no3+
571	SO₃^-	Sulfur trioxide anion	so3-
572	SO₃⁺	Sulfur trioxide cation	so3+
573	SeO₃	selenium trioxide	seo3
574	TeO₃	Tellurium trioxide	teo3
575	HCO₃^-	bicarbonate anion	hco3-
576	HSO₃	Hydroxysulfonyl radical	hso3
577	NH₂NO₂	nitramide	nh2no2
578	C₂H₂CO	cyclopropenone	c2h2co
579	HCCCHO	2-propynal	hcccho
580	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
581	H₂CO₃	Carbonic acid	h2co3
582	H₂CS₃	thiocarbonic acid	h2cs3
583	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
584	H₂SO₃	Sulfurous acid	h2so3
585	C₂H₃NO	Nitrosoethylene	c2h3no
586	CH₃NCO	methylisocyante	ch3nco
587	HOCH₂CN	cyanomethanol	hoch2cn
588	CH₃COO^-	acetate anion	ch3coo-
589	CH₃NO₂	Methane, nitro-	ch3no2
590	CH₃ONO	Methyl nitrite	ch3ono
591	NH₂COOH	Carbamic acid	nh2cooh
592	H₃BO₃	Boric acid	h3bo3
593	H₃CO₃⁺	carbonic acid, protonated	h3co3+
594	C₃H₄O	2-Propyn-1-ol	c107197
595	C₃H₄O	allenol	c9000071
596	C₃H₄O	Cyclopropanone	cpone
597	C₃H₄O	Methylketene	c6004440
598	NH₂CONH₂	Urea	urea
599	NH₂CONH₂⁺	Urea cation	urea+
600	NH₂CSNH₂	Thiourea	thiourea
601	C₂H₄O₂	1,3-dioxetane	c2h4o2
602	CH₃COOH	Acetic acid	ch3cooh
603	CH₃OCHO	methyl formate	ch3ocho
604	CHOCH₂OH	hydroxy acetaldehyde	haa
605	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
606	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
607	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
608	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
609	HCOOHH₂O	Formic acid water dimer	hcoohh2o
610	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
611	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
612	CH₃C(OH)=NH	Ethaninidic acid	eia
613	CH₃CHNOH	Acetaldoxime	acetaldoxime
614	CH₃CONH₂	Acetamide	acetamide
615	HCONHCH₃	N-methylformamide	nmfa
616	CH₃CSNH₂	Ethanethioamide	ch3csnh2
617	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
618	H₂NCOHNH₂⁺	urea, protonated	ureah+
619	C₂H₅OO	ethylperoxy radical	c2h5oo
620	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
621	C₃H₅OH	Cyclopropanol	cproh
622	C₃H₆O	2-Propen-1-ol	c107186
623	C₃H₆O	Acetone enol	enol
624	C₃H₆O	Oxetane	oxetane
625	C₃H₆O	Propylene oxide	prox
626	CH₃CH₂CHO	Propanal	propanal
627	CH₃COCH₃	Acetone	acetone
628	CH₃COCH₃^-	acetone anion	ch3coch3-
629	C₃H₆S	Thietane	thietane
630	C₃H₆S	Thiirane, methyl-	methiirane
631	CH₃CSCH₃	Thioacetone	ch3csch3
632	C₂H₆O₂	1,2-Ethanediol	ethdiol
633	CH₃OOCH₃	dimethylperoxide	dmp
634	CH₃SOCH₃	Dimethyl sulfoxide	dmso
635	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
636	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
637	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
638	HOCH₂CH₂NH₂	monoethanolamine	mea
639	C₃H₇OH	1-Propanol	proh
640	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
641	CH₃OC₂H₅	Ethane, methoxy-	etome
642	C₃H₇SH	1-Propanethiol	prsh
643	CH₃CHSHCH₃	2-Propanethiol	isoprsh
644	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
645	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
646	Na₂F₂	Sodium Fluoride Dimer	na2f2
647	Na₂Cl₂	Disodium dichloride	na2cl2
648	C₂F₂	difluoroacetylene	c2f2
649	C₂Cl₂	dichloroacetylene	c2cl2
650	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
651	FNO₂	Nitryl fluoride	fno2
652	FONO	Nitrosyl hypofluorite	fono
653	ClNO₂	Nitryl chloride	clno2
654	ClONO	chlorine nitrite	clono
655	BrONO	Bromine nitrite	brono
656	N₂F₂	(Z)-Difluorodiazene	n2f2_z
657	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
658	COFCl	Carbonic chloride fluoride	cofcl
659	CCl₂O	Phosgene	cl2co
660	COBr₂	Carbonic dibromide	cobr2
661	BF₃^-	Borane, trifluoro- anion	bf3-
662	BClF₂	Chlorodifluoroborane	bclf2
663	AlF₂Cl	Aluminum chloride difluoride	alclf2
664	ScF₃	Scandium trifluoride	ScF3
665	AlFCl₂	Aluminum dichloride fluoride	alcl2f
666	BCl₃⁺	Boron Trichloride cation	bcl3+
667	AlCl₃	Aluminum trichloride	alcl3
668	GaCl₃	Gallium trichloride	gacl3
669	BBr₃	Boron tribromide	bbr3
670	AlBr₃	Aluminum Bromide	albr3
671	ClO₃	Chlorine trioxide	clo3
672	ClO₃^-	chlorate anion	clo3-
673	BrO₃^-	Bromate anion	bro3-
674	CF₃	Trifluoromethyl radical	cf3
675	CF₃^-	Trifluoromethyl anion	cf3-
676	CF₃⁺	Trifluoromethyl cation	cf3+
677	SiF₃	Silicon trifluoride radical	sif3
678	SiF₃⁺	Silicon trifluoride cation	sif3+
679	CCl₃	Trichloromethyl radical	ccl3
680	CCl₃^-	Trichloromethyl anion	ccl3-
681	CCl₃⁺	Trichloromethyl cation	ccl3+
682	SiCl₃	trichlorosilyl radical	sicl3
683	SiCl₃⁺	trichlorosilyl cation	sicl3+
684	CBr₃	tribromomethyl radical	cbr3
685	FOOF	Perfluoroperoxide	foof
686	F₂SO	Thionyl Fluoride	f2so
687	ClOOCl	Dichlorine dioxide	cloocl
688	FSSF	Difluorodisulfane	fssf
689	S₂F₂	Thio-thionyl fluoride	s2f2
690	SOCl₂	thionyl chloride	socl2
691	SeOCl₂	selenium oxychloride	seocl2
692	NF₃^-	Nitrogen trifluoride anion	nf3-
693	NF₃⁺	Nitrogen trifluoride cation	nf3+
694	PF₃	Phosphorus trifluoride	pf3
695	NCl₃	nitrogen trichloride	ncl3
696	AsF₃	Arsenic trifluoride	asf3
697	PCl₃	Phosphorus trichloride	pcl3
698	SbF₃	Antimony Trifluoride	sbf3
699	AsCl₃	Arsenous trichloride	ascl3
700	SbCl₃	Antimony Trichloride	sbcl3
701	NBr₃	Nitrogen Tribromide	nbr3
702	PBr₃	Phosphorus tribromide	pbr3
703	AsBr₃	Arsenic tribromide	asbr3
704	NI₃	Nitrogen triiodide	ni3
705	PI₃	Phosphorus triiodide	pi3
706	ClSSCl	Disulfur dichloride	s2cl2
707	ClF₃	Chlorine trifluoride	clf3
708	BrF₃	Bromine trifluoride	brf3
709	IF₃	iodone trifluoride	if3
710	CHF₂Cl	difluorochloromethane	chf2cl
711	CHFCl₂	fluorodichloromethane	chfcl2
712	CDCl₃	trichloromethane-d	cdcl3
713	CHCl₃	Chloroform	chcl3
714	CHBrF₂	Methane, bromodifluoro-	chbrf2
715	SiHCl₃	Trichlorosilane	sihcl3
716	CHFClBr	fluorochlorobromomethane	chfclbr
717	CHBrCl₂	Methane, bromodichloro-	chbrcl2
718	CHF₂I	difluoroiodomethane	chf2i
719	CHBr₂F	dibromofluoromethane	chbr2f
720	CHFClI	fluorochloroiodomethane	chfcli
721	CHCl₂I	dichloroiodomethane	chcl2i
722	CHClBr₂	Methane, dibromochloro-	chclbr2
723	CHBr₃	bromoform	chbr3
724	CHI₃	Iodoform	chi3
725	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
726	AsF₃H⁺	Arsenic trifluoride, protonated	asf3h+
727	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
728	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
729	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
730	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
731	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
732	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
733	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
734	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
735	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
736	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
737	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
738	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
739	CH₃COF	Acetyl fluoride	ch3cof
740	CH₂ClCHO	chloroacetaldehyde	ch2clcho
741	CH₃COCl	Acetyl Chloride	ch3cocl
742	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
743	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
744	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
745	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
746	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
747	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
748	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
749	CH₂CFCH₃	2-fluoropropene	2fpro
750	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
751	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
752	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
753	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
754	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
755	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
756	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
757	CH₂FCH₂CH₃	1-Fluoropropane	prf1
758	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
759	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
760	CH₃CH₂CH₂Br	n-propyl bromide	prbr
761	CH₃CHBrCH₃	i-propyl bromide	iprbr
762	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
763	B₅H₉	pentaborane9	b5h9
764	C₅H₄	pentatetraene	ptrene
765	C₅H₅	cyclopentadienyl radical	c5h5
766	C₅H₅^-	cylopentadienyl anion	c5h5-
767	C₅H₆	1,3-Cyclopentadiene	c542927
768	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
769	C₅H₆	3-Penten-1-yne, (E)-	c2004695
770	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
771	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
772	C₅H₆	Cyclopropylacetylene	c6746947
773	C₅H₆	Propellane	propellane
774	C₅H₇	1,3-pentadienyl radical	pdyl
775	C₅H₇	cyclopentenyl radical	cpyl
776	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
777	C₅H₈	1,2-Pentadiene	c591957
778	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
779	C₅H₈	1,3-Pentadiene, (E)-	c2004708
780	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
781	C₅H₈	1,4-Pentadiene	c591935
782	C₅H₈	1-pentyne	a1pentyne
783	C₅H₈	2,3-Pentadiene	c591968
784	C₅H₈	Bicyclo[1.1.1]pentane	bcp
785	C₅H₈	Cyclobutane, methylene-	c1120565
786	C₅H₈	Cyclopentene	c142290
787	C₅H₈	Ethenylcyclopropane	c693867
788	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
789	C₅H₁₀	1-Butene, 2-methyl-	c563462
790	C₅H₁₀	2-Butene, 2-methyl-	c513359
791	C₅H₁₀	2-Pentene, (E)-	c646048
792	C₅H₁₀	2-Pentene, (Z)-	c627203
793	C₅H₁₀	Cyclopentane	c287923
794	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
795	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
796	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
797	C₅H₁₂	Butane, 2-methyl-	buta2
798	C₅H₁₂	Pentane	pentane
799	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
800	Si(CH₃)₄	tetramethylsilane	tms
801	N₂O₃	Dinitrogen trioxide	n2o3
802	C₃H₂N₂	Malononitrile	c3h2n2
803	CH₂N₄	1H-Tetrazole	1htz
804	C₃H₃N₂	imidazolyl radical	im
805	C₃H₃N₂^-	imidizolyl anion	im-
806	C₂H₃N₃	1H-1,2,4-Triazole	c288880
807	C₄H₄N	pyrrolide radical	c4h4n
808	C₄H₄N^-	pyrrolide anion	c4h4n-
809	C₃H₄N₂	1H-Imidazole	1himidaz
810	C₃H₄N₂	1H-Pyrazole	1hpyraz
811	C₃H₄N₂	2H-Imidazole	imid2h
812	C₃H₄N₂	4H-Imidazole	imid4h
813	C₄H₅N	(E)-2-Butenenitrile	c627269
814	C₄H₅N	(Z)-2-Butenenitrile	c1190767
815	C₄H₅N	2H-pyrrole	pyrrole2
816	C₄H₅N	3H-pyrrole	pyrrole3
817	C₄H₅N	Cyclopropanecarbonitrile	c5500210
818	C₄H₅N	Pyrrole	pyrrole
819	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
820	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
821	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
822	C₄H₆N⁺	pyrrole, protonated	ppyr
823	C₃H₆N₂	3-Aminopropionitrile	c151188
824	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
825	CH₃CH₂CH₂CN	Butanenitrile	c109740
826	C₅H₈	Bicyclo[2.1.0]pentane	c185944
827	C₅H₈	Spiropentane	c157404
828	C₄H₉N	Cyclobutylamine	cbam
829	C₄H₉N	Pyrrolidine	pyrrolidine
830	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
831	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
832	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
833	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
834	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
835	NH(C₂H₅)₂	diethylamine	dea
836	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
837	C₃O₂⁺	Carbon suboxide cation	c3o2+
838	MgCO₃	Magnesium Carbonate	mgco3
839	BeCO₃	Beryllium Carbonate	beco3
840	CaCO₃	Calcium Carbonate	caco3
841	ONONO	Nitrosyl nitrite	onono
842	PO₄^---	phosphate	po4---
843	SO₄^--	sulfate	so4--
844	HOONO₂	peroxy nitric acid	hoono2
845	HSO₄^-	bisulfate anion	hso4-
846	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
847	C₃H₂O₂	Propiolic acid	c3h2o2
848	CHOCOOH	oxo acetic acid	oaa
849	CHOOCHO	diformyl ether	choocho
850	H₂SO₄	Sulfuric acid	h2so4
851	H₂SeO₄	Selenic acid	h2seo4
852	C₃H₃NO	Oxazole	oxazole
853	C₃H₃NS	Thiazole	thiazole
854	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
855	CH₃NO₃	Methyl nitrate	ch3no3
856	H₃PO₄	Phosphoric Acid	h3po4
857	C₄H₄O	Furan	furan
858	C₄H₄O⁺	Furan cation	furan+
859	CH₃COCCH	3-butyn-2-one	c1423605
860	C₄H₄S	Thiophene	furans
861	C₄H₄Se	selenophene	c4h4se
862	C₃H₄O₂	β–Propiolactone	beta
863	C₃H₄O₂	2-Propenoic acid	propenoic2
864	C₃H₄O₂	Methyl glyoxal	megly
865	C₃H₄O₂	propanedial	propanedial
866	C₃H₄O₂	propenalol	propenalol
867	HOCHCCHOH	allenediol	aldiol
868	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
869	C₂H₄O₃	trioxolane124	triox
870	HOCH₂COOH	Hydroxyacetic acid	hac
871	CH₂CHCONH₂	Acrylamide	c79061
872	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
873	CH₅N₃S	Hydrazinecarbothioamide	c79196
874	H₂NCH₂COOH	Glycine	glycine
875	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
876	C₄H₆O	cis-2-butenal	butenal2c
877	C₄H₆O	Cyclobutanone	cbutone
878	C₄H₆O	Furan, 2,3-dihydro-	furan23h
879	C₄H₆O	Furan, 2,5-dihydro-	furan25h
880	CH₂CHOCHCH₂	Vinyl ether	vinylether
881	CHOCHCHCH₃	2-Butenal	butenal2
882	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
883	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
884	CH₂CHSCHCH₂	Divinyl sulfide	divis
885	C₂H₆N₂O	Urea, methyl-	c598505
886	C₃H₆O₂	1,3-Dioxolane	dioxolane
887	CH₃CH₂COOH	Propanoic Acid	propanoic
888	CH₃COOCH₃	methyl acetate	aame
889	HCOOC₂H₅	Ethyl formate	faee
890	C₂H₆O₂S	Dimethyl sulfone	c67710
891	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
892	C₃H₇NO	dimethylformamide	dmf
893	C₃H₇NO	Propanamide	propanam
894	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
895	C₄H₈O	Cyclobutanol	c2919235
896	C₄H₈O	Furan, tetrahydro-	thf
897	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
898	CH₃COCH₂CH₃	2-Butanone	buta2one
899	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
900	CHOCH₂CH₂CH₃	Butanal	butanal
901	C₄H₈S	Thiophene, tetrahydro-	tht
902	C₃H₈O₂	1,3-Propanediol	c504632
903	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
904	C₃H₈O₂	Methane, dimethoxy-	c109875
905	C₃H₈O₂	Propylene glycol	c57556
906	C₃H₈S₂	1,3-Propanedithiol	c109808
907	C₄H₁₀O	1-Butanol	butanol1
908	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
909	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
910	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
911	C₄H₁₀O	Ethoxy ethane	etoet
912	C₄H₁₀O	Methyl propyl ether	meopr
913	C₄H₁₀O	Propane, 2-methoxy-	c598538
914	C₄H₁₀O⁺	1-Butanol cation	butanol1+
915	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
916	C₂H₅SC₂H₅	Diethyl sulfide	etset
917	C₄H₉SH	1-Butanethiol	bush
918	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
919	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
920	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
921	FNO₃	Fluorine nitrate	fno3
922	ClONO₂	Chlorine nitrate	clono2
923	BrONO₂	Bromine nitrate	brono2
924	TiCl₄	Titanium tetrachloride	ticl4
925	ClO₄^-	perchlorate anion	clo4-
926	BF₄^-	tetrafluoroboron anion	bf4-
927	ClFO₃	Perchloryl fluoride	clfo3
928	SO₂Cl₂	Sulfuryl chloride	so2cl2
929	F₃NO	Nitrogen trifluoride oxide	f3no
930	F₃PO	Phosphoryl fluoride	pf3o
931	Cl₃PO	Phosphoryl chloride	pcl3o
932	CF₄	Carbon tetrafluoride	cf4
933	SiF₄	Silicon tetrafluoride	sif4
934	TiF₄	Titanium tetrafluoride	tif4
935	CFCl₃	Trichloromonofluoromethane	cfcl3
936	CF₃Br	Bromotrifluoromethane	cf3br
937	GeF₄	Germanium tetrafluoride	gef4
938	CCl₄	Carbon tetrachloride	ccl4
939	CCl₄⁺	Carbon tetrachloride cation	ccl4+
940	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
941	SiCl₄	Silane, tetrachloro-	sicl4
942	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
943	CF₃I	trifluoroiodomethane	cf3i
944	CBrCl₃	Methane, bromotrichloro-	cbrcl3
945	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
946	GeCl₄	Germanium Tetrachloride	gecl4
947	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
948	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
949	CCl₃I	trichloroiodomethane	ccl3i
950	CFBr₃	fluorotribromomethane	cfbr3
951	CFClBrI	fluorochlorobromoiodomethane	cfclbri
952	CBr₃Cl	tribromochloromethane	cbr3cl
953	CF₂I₂	difluorodiiodomethane	cf2i2
954	CBr₄	Carbon tetrabromide	cbr4
955	CCl₂I₂	dichlorodiiodomethane	ccl2i2
956	SiBr₄	Silicon tetrabromide	sibr4
957	CBr₃I	tribromoiododmethane	cbr3i
958	GeBr₄	Germanium tetrabromide	gebr4
959	CI₄	tetraiodomethane	ci4
960	SiI₄	silicon tetraiodide	sii4
961	ClOF₃	Chlorine trifluoride oxide	clof3
962	SF₄	Sulfur tetrafluoride	sf4
963	SeF₄	Selenium tetrafluoride	sef4
964	SCl₄	Sulfur tetrachloride	scl4
965	C₂HF₃	Trifluoroethylene	c2hf3
966	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
967	CHClCCl₂	Trichloroethylene	chclccl2
968	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
969	HClO₄	perchloric acid	hclo4
970	HSO₃F	Fluorosulfonic acid	hso3f
971	CF₃OH	trifluoromethanol	cf3oh
972	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
973	CHClCCHCl	1,3-dichloroallene	chclcchcl
974	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
975	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
976	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
977	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
978	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
979	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
980	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
981	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
982	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
983	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
984	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
985	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
986	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
987	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
988	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
989	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
990	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
991	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
992	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
993	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
994	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
995	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
996	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
997	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
998	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
999	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1000	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1001	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1002	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1003	C₄H₉F	1-fluorobutane	butaf1
1004	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1005	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1006	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1007	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1008	XeF₄	Xenon tetrafluoride	xef4
1009	C₂H₂N₂O	Furazan	furazan
1010	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
1011	NH₃BF₃	Amminetrifluoroboron	nh3bf3
1012	C₆H₂	hexatriyne	c6h2
1013	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1014	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1015	C₆H₄	Benzyne	benzyne
1016	C₆H₅	phenyl	phenyl
1017	C₆H₅^-	phenyl anion	phenyl-
1018	C₆H₆	Prismane	prismane
1019	C₆H₆	1,2,4,5-Hexatetraene	ht1245
1020	C₆H₆	2,4-Hexadiyne	hexadiyne
1021	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1022	C₆H₆	Benzene	benzene
1023	C₆H₆	Benzvalene	bv
1024	C₆H₆	Dewar Benzene	dewar
1025	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
1026	C₆H₆	Trimethylenecycopropane	tmcp
1027	C₆H₆⁺	Benzene cation	c6h6+
1028	C₆H₇⁺	benzene, protonated	c6h7+
1029	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1030	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1031	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1032	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1033	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1034	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1035	C₆H₈	3-Methylenecyclopentene	c930267
1036	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1037	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1038	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1039	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1040	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1041	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1042	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1043	C₆H₁₀	1,5-Hexadiene	c592427
1044	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1045	C₆H₁₀	1-Hexyne	hexyne1
1046	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1047	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1048	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1049	C₆H₁₀	2-Hexyne	c764352
1050	C₆H₁₀	3-Hexyne	hexyne3
1051	C₆H₁₀	cyclohexene	cyclohexene
1052	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1053	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1054	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1055	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1056	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1057	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1058	C₆H₁₂	(E)-2-Hexene	e2hexene
1059	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1060	C₆H₁₂	(E)-hex-3-ene	e3hexene
1061	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1062	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1063	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1064	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1065	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1066	C₆H₁₂	3-methylenepentane	c760214
1067	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1068	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1069	C₆H₁₂	Cyclohexane	cyclohexane
1070	C₆H₁₂	Cyclopentane, methyl-	c96377
1071	C₆H₁₂	Ethylcyclobutane	c4806615
1072	C₆H₁₂	hex-1-ene	hexene1
1073	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1074	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1075	C₆H₁₄	Hexane	hexane
1076	C₆H₁₄	Pentane, 2-methyl-	penta2
1077	C₆H₁₄	Pentane, 3-methyl-	penta3
1078	C₄N₂	2-Butynedinitrile	c4n2
1079	C₄H₂N₂	Fumaronitrile	c4h2n2
1080	C₂H₂N₄	sym-tetrazine	ttz
1081	C₃H₃N₃	1,3,5-Triazine	triazine135
1082	CH₃N₅	5-Aminotetrazole	c4418615
1083	C₄H₄N₂	1,3-Diazine	diazine13
1084	C₄H₄N₂	Pyrazine	pyrazine
1085	C₄H₄N₂	Pyridazine	pyridazine
1086	C₄H₄N₂	Succinonitrile	c110612
1087	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1088	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1089	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1090	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1091	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1092	C₅H₅N	Pyridine	pyridine
1093	B₃N₃H₆	borazine	borazine
1094	C₆H₆	Fulvene	fulvene
1095	C₅H₆N⁺	Pyridinium	c5h6n
1096	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1097	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1098	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1099	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1100	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1101	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1102	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1103	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1104	C₅H₉N	Pentanenitrile	c110598
1105	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1106	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1107	C₅H₁₁N	Cyclopentanamine	cypentam
1108	C₅H₁₁N	Piperidine	piper
1109	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1110	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1111	Li₂CO₃	Lithium Carbonate	li2co3
1112	Na₂CO₃	Sodium Carbonate	na2co3
1113	C₂O₄^--	oxalate anion	c2o4
1114	MgSO₄	Magnesium Sulfate	mgso4
1115	N₂O₄	Dinitrogen tetroxide	n2o4
1116	C₂H₂O₄	Oxalic Acid	oxalic
1117	C₂H₃NO₃	Oxamic acid	oxamic
1118	C₄H₄O₂	2(5H)-Furanone	furanone
1119	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1120	C₂H₄N₂O₂	Oxalamide	oxalamide
1121	C₂H₄N₂S₂	Ethanedithioamide	c79403
1122	C₂H₄CO₃	Ethylene carbonate	etco3
1123	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1124	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1125	C₂H₄O₄	Formic acid dimer	fadimer
1126	C₄H₅NO	3-Methylisoxazole	isox3m
1127	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1128	C₄H₅NS	4-Methylthiazole	c693958
1129	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1130	C₅H₆O	2H-Pyran	pyran2
1131	C₅H₆O	2-methylfuran	furan2m
1132	C₅H₆O	3-Methylfuran	furan3m
1133	C₅H₆O	Pentadienal	pdal
1134	C₅H₆S	Thiophene, 2-methyl-	c554143
1135	C₅H₆S	Thiophene, 3-methyl-	c616444
1136	C₄H₆O₂	γ–Butyrolactone	c96480
1137	C₄H₆O₂	2,3-Butanedione	c431038
1138	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1139	C₄H₆O₂	Crotonic Acid	crot
1140	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1141	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1142	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1143	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1144	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1145	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1146	C₄H₆OS	Vinyl sulfoxide	c1115157
1147	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1148	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1149	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1150	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1151	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1152	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1153	C₄H₇NO	2-Pyrrolidinone	c616455
1154	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1155	C₄H₇NO	Methacrylamide	c79390
1156	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1157	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1158	C₃H₇ONO	Propyl nitrite	prono
1159	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1160	CH₃CH(NH₂)COOH	Alanine	alanine
1161	CH₃NHCH₂COOH	Sarcosine	sarcosine
1162	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1163	NH₂COOC₂H₅	Urethane	urethane
1164	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1165	C₅H₈O	Cyclopentanone	c120923
1166	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1167	C₅H₈O	Methyl cyclopropyl ketone	c765435
1168	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1169	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
1170	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1171	C₄H₈O₂	1,3-Dioxane	dioxan13
1172	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1173	C₄H₈O₂	1,4-Dioxane	dioxan14
1174	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1175	C₄H₈O₂	Ethyl acetate	c141786
1176	C₄H₈OS	s-Ethyl thioacetate	c625605
1177	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1178	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1179	C₄H₉NO	Butanamide	c541355
1180	C₄H₉NO	Propanamide, 2-methyl-	c563837
1181	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1182	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1183	C₅H₁₀O	2-methylbutyraldehyde	2meba
1184	C₅H₁₀O	2-Pentanone	mpk
1185	C₅H₁₀O	3-Pentanone	dek
1186	C₅H₁₀O	Cyclopentanol	c96413
1187	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1188	C₅H₁₀O	Pentanal	pal
1189	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1190	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1191	C₅H₁₀S	Cyclopentanethiol	c1679078
1192	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1193	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1194	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1195	C₄H₁₀O₂	1,3-Butanediol	budiol13
1196	C₄H₁₀O₂	1,4-Butanediol	budiol14
1197	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1198	C₄H₁₀OS	Diethyl sulfoxide	c70291
1199	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1200	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1201	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1202	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1203	C₅H₁₂O	1-Pentanol	pentanol1
1204	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1205	C₅H₁₂O	2-Pentanol	peol2
1206	C₅H₁₂O	3-Pentanol	pentan3ol
1207	C₅H₁₂O	Butane, 1-methoxy-	meobu
1208	C₅H₁₂O	Propane, 1-ethoxy-	proet
1209	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1210	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1211	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1212	C₅H₁₂S	1-Pentanethiol	c110667
1213	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1214	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1215	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1216	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1217	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1218	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1219	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1220	C₄F₂	difluorobutadiyne	c4f2
1221	ClCOClCO	Oxalyl chloride	oxcl
1222	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1223	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1224	B₂F₄	Diboron tetrafluoride	b2f4
1225	B₂Cl₄	Diboron tetrachloride	b2cl4
1226	C₂F₄	Tetrafluoroethylene	c2f4
1227	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1228	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
1229	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
1230	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
1231	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
1232	C₂FCl₃	fluorotrichloroethene	c2fcl3
1233	C₂Cl₄	Tetrachloroethylene	c2cl4
1234	C₂Br₄	tetrabromoethene	c2br4
1235	CF₃OF	Trifluoromethylhypofluorite	cf3of
1236	SiF₅^-	silicon pentafluoride anion	sif5-
1237	SOF₄	Sulfur tetrafluoride oxide	sof4
1238	PF₅	Phosphorus pentafluoride	pf5
1239	AsF₅	Arsenic pentafluoride	asf5
1240	PCl₅	Phosphorus pentachloride	pcl5
1241	SF₅	Sulfur pentafluoride	sf5
1242	SF₅⁺	pentafluoro sulfur cation	sf5+
1243	SbCl₅	Antimony pentachloride	sbcl5
1244	BrF₅	bromine pentafluoride	brf5
1245	ClF₅	chlorinepentafluoride	clf5
1246	IF₅	pentafluoroiodine	if5
1247	CF₃CHO	trifluoroacetaldehyde	cf3cho
1248	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1249	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
1250	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1251	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1252	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1253	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
1254	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1255	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
1256	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
1257	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1258	CF₃COOH	trifluoroacetic acid	cf3cooh
1259	C₄H₃ClO	Furan, 2-chloro	fur2cl
1260	C₄H₃ClO	Furan,3-chloro	fur3cl
1261	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1262	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1263	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1264	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1265	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1266	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1267	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1268	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1269	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1270	C₄H₈O₂	Butanoic acid	bua
1271	C₆H₅CH₂	benzyl radical	benzyl
1272	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
1273	C₆H₅CH₃	toluene	toluene
1274	C₇H₈	cycloheptatriene	cht
1275	C₇H₈	Norbornadiene	norbor
1276	C₇H₈	Quadricyclane	qucy
1277	C₇H₁₂	Norbornane	nor
1278	C₇H₁₄	cycloheptane	c7h14
1279	C₇H₁₆	2-methylhexane	2mhex
1280	C₇H₁₆	3-methylhexane	hex3m
1281	C₇H₁₆	heptane	heptane
1282	CH(CN)₃	tricyanomethane	mecn3
1283	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1284	C₆H₇N	2-Methylpyridine	mp
1285	C₆H₅NH₂	aniline	aniline
1286	C₆H₁₃N	2-Methylpiperidine	pip2m
1287	C₆H₁₃N	cyclohexanamine	cham
1288	C₆H₁₅N	triethylamine	tea
1289	N₂O₅	Dinitrogen pentoxide	n2o5
1290	C₄H₂O₃	Maleic Anhydride	malan
1291	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1292	C₅H₄O₂	furfural	furfural
1293	C₆H₅O	phenoxy radical	phenoxy
1294	C₅H₅NO	2(1H)-Pyridinone	c72762006
1295	C₅H₅NO	2(3H)-Pyridinone	c9000048
1296	C₅H₅NO	2(5H)-Pyridinone	c9000037
1297	C₅H₅NO	2-Pyridinol	c109104
1298	C₅H₅NO	3(2H)-Pyridinone	c9000004
1299	C₅H₅NO	3(4H)-Pyridinone	c9000026
1300	C₅H₅NO	3(6H)-Pyridinone	c9000015
1301	C₅H₅NO	3-Pyridinol	c109002
1302	C₅H₅NO	4(1H)-Pryidinone	c9000060
1303	C₅H₅NO	4(3H)-Pryidinone	c9000059
1304	C₅H₅NO	4-Pyridinol	c626642
1305	C₆H₅OH	phenol	phenol
1306	C₆H₆O	2,4-Cyclohexadienone	c24599573
1307	C₆H₆O	2,5-Cyclohexadienone	c5664335
1308	C₆H₅SH	Benzenethiol	phsh
1309	HO₂CCHNH₂CH₂OH	Serine	serine
1310	C₅H₈O₂	Acetylacetone	acac
1311	C₄H₈O₂S	Sulfolane	sulfolane
1312	C₇H₁₀	Norbornene	norbornene
1313	CH(C₂H₃)₃	trivinyl methane	tvm
1314	C₆H₁₀O	cyclohexanone	chexo
1315	C₆H₁₂O	hexanal	c6h12o
1316	C₆H₁₂O	Oxepane	oxepane
1317	C₃H₇OC₃H₇	di-n-propyl ether	propr
1318	F₂CCCF₂	tetrafluoroallene	pfa
1319	CF₃COO^-	trifluoro acetate anion	cf3coo-
1320	CF₃COF	trifluoroacetyl fluoride	cf3cof
1321	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1322	PF₆	Hexafluorophosphate neutral	pf6
1323	PF₆^-	Hexafluorophosphate ion	pf6-
1324	SeF₆	Selenium hexafluoride	sef6
1325	SF₅Cl	sulfur chloropentafluoride	sf5cl
1326	CF₃CHF₂	pentafluoroethane	cf3chf2
1327	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1328	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1329	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1330	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1331	C₆H₅F	Fluorobenzene	bzf
1332	C₆H₅Cl	chlorobenzene	bzcl
1333	C₆H₅Br	bromobenzene	bzbr
1334	C₈H₆	Calicene	calicene
1335	C₆H₅CCH	phenylacetylene	phac
1336	C₈H₆	benzocyclobutadiene	bcbd
1337	C₈H₆	Pentalene	pentalene
1338	C₆H₅CHCH₂	Styrene	styrene
1339	C₈H₈	cubane	cubane
1340	C₈H₈	cyclooctatetraene	cot
1341	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1342	CH₃C₆H₄CH₃	meta-xylene	mxylene
1343	CH₃C₆H₄CH₃	paraxylene	pxylene
1344	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1345	C₈H₁₆	cyclooctane	cyclooct
1346	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1347	C₈H₁₈	Octane	c8h18
1348	C₆H₅CN	phenyl cyanide	phcn
1349	C₆H₁₂N₂	Triethylenediamine	ted
1350	C₄O₄^--	squarate dianion	c4o4--
1351	S₄N₄	Tetrasulfur tetranitride	s4n4
1352	S₈	Octasulfur	s8
1353	C₆H₄O₂	parabenzoquinone	pbq
1354	C₄H₄N₂O₂	Uracil	uracil
1355	C₆H₅OCH₃	Anisole	anisole
1356	C₅H₉NO₂	Proline	proline
1357	C₆H₁₂O₂	Methyl pivalate	c598981
1358	C₆H₁₂O₂	Hexanoic acid	hexa
1359	C₄F₄	tetrafluorcyclobutadiene	c4f4
1360	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1361	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1362	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1363	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1364	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1365	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1366	C₂F₆	hexafluoroethane	c2f6
1367	C₂Cl₆	hexachloroethane	c2cl6
1368	IF₇	Iodine heptafluoride	if7
1369	C₆H₄F₂	metadifluorobenzene	mdfb
1370	C₆H₄F₂	orthodifluorobenzene	odfb
1371	C₆H₄F₂	1,4-difluorobenzene	pdfb
1372	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1373	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1374	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1375	C₆H₅NO	nitrosobenzene	bzno
1376	C₉H₈	Indene	indene
1377	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1378	C₉H₁₂	n-propyl benzene	prbz
1379	C₉H₂₀	Nonane	nonane
1380	C(CN)₄	tetracyanomethane	c5n4
1381	C₅H₄N₄	purine	purine
1382	C₈H₇N	Indole	indole
1383	C₃H₃N₃O₃	cyanuric acid	cyanuric
1384	C₆H₅NO₂	Nitrobenzene	c6h5no2
1385	C₆H₅COOH	benzoic acid	benzo
1386	CH₃COC₆H₅	acetophenone	acph
1387	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1388	C₃F₆	hexafluoropropene	c3f6
1389	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1390	C₈H₁₈O	1-Octanol	octanol
1391	C₁₀H₈	Azulene	azu
1392	C₁₀H₈	naphthalene	naph
1393	C₁₀H₁₀	bullvalene	bullv
1394	C₁₀H₁₆	adamantane	adamantane
1395	C₆N₄	Tetracyanoethylene	tcne
1396	C₆N₄^-	tetracyanoethylene anion	tcne-
1397	C₁₀H₂₂	Decane	decane
1398	C₄F₆	perfluorobutadiene	c4f6
1399	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1400	C₃F₈	perfluoropropane	c3f8
1401	Fe(CO)₅	Iron pentacarbonyl	ipc
1402	Fe(C₅H₅)₂	ferrocene	fecp2
1403	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1404	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1405	C₁₂H₈	Acenaphthylene	acenaph
1406	C₁₂H₈	biphenylene	biph
1407	C₁₂H₁₀	biphenyl	biphenyl
1408	C₁₂H₁₀	Heptalene	heptalene
1409	C₆H₁₂O₆	Inositol	inositol
1410	C₆F₆	hexafluorobenzene	c6f6
1411	S₂F₁₀	disulphur decafluoride	s2f10
1412	C₁₃H₁₀	Fluorene	fluorene
1413	C₁₄H₁₀	Anthracene	anth
1414	C₁₄H₁₀	Phenanthrene	phenanthrene
1415	C₁₄H₁₄	Bibenzyl	bibenzyl
1416	C₁₂H₁₀N₂	azobenzene	azobenzene
1417	C₆H₅COC₆H₅	benzophenone	benzophenone
1418	C₁₆H₁₀	Pyrene	pyrene
1419	C₁₈H₁₂	Tetracene	tetracene
1420	C₁₉H₁₆	Triphenylmethane	tpm
1421	C₂₄H₁₂	Coronene	coronene
1422	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