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

List of which calculations are completed at PBEPBEultrafine /TZVP

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 cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	KH	Potassium hydride	¹Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	TiH	Titanium monohydride	⁴Φ	C_∞v
27	ZnH⁺	Zinc, protonated
28	BeH₂⁺	Beryllium dihydride cation
29	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
30	B	Boron atom	²P	K_h
31	B	Boron atom	⁴P	K_h
32	B⁺	Boron atom cation	¹S	K_h
33	Al	Aluminum atom	²P	K_h
34	Al^-	Aluminum atom anion	³P	K_h
35	Al⁺	Aluminum atom cation	¹S	K_h
36	Sc	Scandium atom	²D	K_h
37	Sc⁺	Scandium cation	³D	K_h
38	Ga	Gallium atom	²P
39	Ga^-	Gallium atom anion	³P	O_h
40	Ga⁺	Gallium atom cation	¹S
41	BH	Boron monohydride	¹Σ	C_∞v
42	BH	Boron monohydride	³Π	C_∞v
43	ScH	Scandium monohydride	¹Σ	C_∞v
44	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
45	GaH	Gallium monohydride	¹Σ	C_∞v
46	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
47	BH₂^-	boron dihydride anion	¹A₁	C_2v
48	BH₃⁺	boron trihydride cation	²B₂	C_2v
49	BH₃⁺	boron trihydride cation		C_2v
50	AlH₃	aluminum trihydride	¹A₁^'	D_3h
51	AlH₃^-	aluminum trihydride anion		C_3v
52	ScH₃	Scandium trihydride	¹A₁^'	D_3h
53	ScH₃	Scandium trihydride	¹A₁	C_3v
54	BH₄	borohydride	²B₂	C_2v
55	BH₄^-	borohydride anion	¹A₁	T_d
56	C	Carbon atom	³P₀	K_h
57	C	Carbon atom	³P₁	K_h
58	C^-	Carbon atom anion	²D	K_h
59	C⁺	Carbon atom cation	²P	K_h
60	Si	Silicon atom	³P	K_h
61	Si	Silicon atom	¹S	K_h
62	Si^-	Silicon atom anion	⁴S	K_h
63	Si⁺	Silicon atom cation	²P	K_h
64	Ge	Germanium atom	³P	K_h
65	Ge^-	Germanium anion	⁴S	K_h
66	Ge⁺	Germanium cation	²P	K_h
67	CH	Methylidyne	²Π_1/2	C_∞v
68	SiH	Silylidyne	²Π	C_∞v
69	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
70	GeH	germylidene	²Π	C_∞v
71	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
72	CH₂	Methylene	³B₁	C_2v
73	CH₂	Methylene	³Σ_G	D_∞h
74	CH₂	Methylene	¹A₁	C_2v
75	CH₂^-	methylene anion	²B₁	C_2v
76	CH₂⁺	methylene cation	²A₁	C_2v
77	CH₂⁺	methylene cation	²Π	D_∞h
78	SiH₂	silicon dihydride	¹A₁	C_2v
79	SiH₂	silicon dihydride	³B₁	C_2v
80	GeH₂	germylene	¹A₁	C_2v
81	CH₃	Methyl radical	²A₁	D_3h
82	CH₃^-	methyl anion	¹A₁	C_3v
83	CH₃⁺	methyl cation	¹A₁^'	D_3h
84	SiH₃	Silyl radical	²A₁	C_3v
85	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
86	GeH₃	Germyl radical	²A₁	C_3v
87	GeH₃⁺	germyl cation	¹A₁^'	D_3h
88	CH₄	Methane	¹A₁	T_d
89	CH₄^-	Methane anion	²A₁	T_d
90	SiH₂D₂	silane-d2
91	SiH₄	Silane	¹A₁	T_d
92	GeH₄	Germane	¹A₁	T_d
93	SiH₅⁺	Silane, protonated
94	N	Nitrogen atom	⁴S	K_h
95	N	Nitrogen atom	²D	K_h
96	N⁺	Nitrogen atom cation	³P	K_h
97	P	Phosphorus atom	⁴S	K_h
98	V	Vanadium atom	⁴F	K_h
99	V⁺	Vanadium atom cation	⁵D	K_h
100	As	Arsenic atomic	⁴S	K_h
101	As^-	Arsenic anion	³P	K_h
102	As⁺	Arsenic cation	³P	K_h
103	PH	phosphorus monohydride	³Σ^-	C_∞v
104	AsH	Arsenic monohydride	³Σ	C_∞v
105	NH₂	Amino radical	²B₁	C_2v
106	NH₂⁺	Amino cation	³B₁	C_2v
107	NH₂⁺	Amino cation	¹A₁	C_2v
108	NH₃	Ammonia	¹A₁	C_3v
109	NH₃^-	Ammonia anion	²A₁	C_3v
110	NH₃⁺	ammonia cation	²A₂^"	D_3h
111	PH₃	Phosphine	¹A₁	C_3v
112	PH₃⁺	Phosphine cation	²A₁	C_3v
113	AsH₃	Arsine	¹A₁	C_3v
114	AsH₃⁺	Arsine cation	²A₁	C_3v
115	AsH₄⁺	Arsonium
116	NH₄	Ammonium radical
117	NH₄⁺	ammonium cation	¹A₁	T_d
118	PH₄	Phosphoranyl radical
119	PH₄⁺	phosphonium cation
120	O	Oxygen atom	³S	K_h
121	O⁺	Oxygen atom cation	⁴S	K_h
122	S	Sulfur atom	³P	K_h
123	S	Sulfur atom
124	S^-	Sulfur atom anion	²P	K_h
125	S⁺	Sulfur atom cation	⁴S	K_h
126	Se	Selenium atom	³P	K_h
127	Se^-	Selenium atom anion	²P	K_h
128	Se⁺	Selenium atom cation	⁴S	K_h
129	OH	Hydroxyl radical	²Π	C_∞v
130	OH^-	hydroxide anion	¹Σ	C_∞v
131	OH⁺	hydoxyl cation	³Σ	C_∞v
132	HS	Mercapto radical	²Π	C_∞v
133	HS^-	mercapto anion	¹Σ	C_∞v
134	HS⁺	sulfur monohydride cation	³Σ	C_∞v
135	CrH	Chromium hydride	⁶Σ	C_∞v
136	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
137	HSe	Selenium monohydride	²Π	C_∞v
138	HSe^-	selenium monohydride anion	¹Σ	C_∞v
139	HSe⁺	selenium monohydride cation	³Σ	C_∞v
140	H₂O	Water	¹A₁	C_2v
141	H₂O^-	water anion	²A₁	C_2v
142	H₂O^-	water anion	²A^'	C_s
143	H₂O⁺	water cation	²B₁	C_2v
144	HDO	Water-d1	¹A₁	C_2v
145	H₂S	Hydrogen sulfide	¹A₁	C_2v
146	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
147	H₂Se	Hydrogen selenide	¹A₁	C_2v
148	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
149	H₃O⁺	hydronium cation	¹A₁	C_3v
150	H₃S⁺	Sulfonium cation	¹A₁	C_3v
151	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
152	F	Fluorine atom	²P	K_h
153	F^-	Fluorine atom anion	¹S	K_h
154	F⁺	Fluorine atom cation	³S	K_h
155	F⁺	Fluorine atom cation	¹D	K_h
156	Cl	Chlorine atom	²P	K_h
157	Cl^-	Chlorine atom anion	¹S	K_h
158	Cl⁺	Chlorine atom cation	³P	K_h
159	Cl⁺	Chlorine atom cation	¹D	K_h
160	Br	Bromine atom	²P	K_h
161	Br^-	Bromine atom anion	¹S	K_h
162	Br⁺	Bromine atom cation	³P	K_h
163	HF	Hydrogen fluoride	¹Σ	C_∞v
164	HF^-	hydrogen fluoride anion	²Σ	C_∞v
165	HF⁺	hydrogen fluoride cation	²Π	C_∞v
166	HCl	Hydrogen chloride	¹Σ	C_∞v
167	HCl^-	hydrogen chloride anion	²Σ	C_∞v
168	HCl⁺	hydrogen chloride cation	²Π	C_∞v
169	HBr	hydrogen bromide	¹Σ	C_∞v
170	HBr^-	hydrogen bromide anion	²Σ	C_∞v
171	HBr⁺	hydrogen bromide cation	²Π	C_∞v
172	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
173	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
174	Ne	Neon atom	¹S	K_h
175	Ne	Neon atom
176	Ne⁺	Neon atom cation	²P	K_h
177	Ar	Argon atom	¹S	K_h
178	Kr	Krypton atom	¹S	K_h
179	Kr⁺	Krypton cation	²P	K_h
180	HeLi⁺	Helium Lithium cation
181	NeH	neon hydrogen	²Σ	C_∞v
182	ArH⁺	Argon hydride cation	¹Σ	C_∞v
183	KrH⁺	Protonated Krypton	¹Σ	C_∞v
184	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
185	NaLi	lithium sodium	¹Σ	C_∞v
186	Na₂	Sodium diatomic	¹Σ_g	D_∞h
187	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
188	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
189	NaK⁺	Sodium Potassium diatomic cation		1
190	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
191	Be₂	Beryllium diatomic	³Π_g	D_∞h
192	BeMg	Beryllium Magnesium	¹Σ	C_∞v
193	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
194	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
195	LiB	Lithium boride	³Π	C_∞v
196	LiAl	Lithium Aluminum
197	NaAl	Sodium aluminum	¹Σ	C_∞v
198	BeB	Beryllium monoboride	²Π	C_∞v
199	B₂	Boron diatomic	³Σ_g	D_∞h
200	B₂	Boron diatomic	¹Σ_g	D_∞h
201	B₂	Boron diatomic	⁵Σ_u	D_∞h
202	B₂⁺	Boron diatomic cation	²Π	D_∞h
203	BAl	Boron Aluminum	³Σ	C_∞v
204	BGa	Boron Gallium	³Σ	C_∞v
205	AlGa	Aluminum Gallium	³Σ	C_∞v
206	AlGa	Aluminum Gallium	¹Σ	C_∞v
207	Ga₂	Gallium diatomic	³P_iu
208	HBBH	Diborane(2)	³Σ_G	D_∞h
209	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
210	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
211	B₂H₆	Diborane	¹A_g	D_2h
212	B₂H₆⁺	Diborane cation
213	Ga₂H₆	digallane	¹A_G	D_2h
214	BeC	Beryllium Carbide	³Σ^-	C_∞v
215	BeC	Beryllium Carbide
216	CaC	Calcium monocarbide
217	AlC	Aluminum carbide	⁴Σ	C_∞v
218	BSi	Boron silicide	⁴Σ	C_∞v
219	BSi	Boron silicide	²Σ	C_∞v
220	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
221	C₂	Carbon diatomic	³Σ_g^-
222	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
223	SiC	silicon monocarbide	³Σ	C_∞v
224	SiC	silicon monocarbide	¹Σ	C_∞v
225	GeC	Germanium monocarbide	¹Σ	C_∞v
226	SiGe	Silicon Germanium
227	C₂H	Ethynyl radical	²Σ	C_∞v
228	C₂H^-	Ethynyl anion	¹Σ	C_∞v
229	C₂H₂	Acetylene	¹Σ_g	D_∞h
230	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
231	C₂H₂⁺	acetylene cation
232	H₂CC^-	vinylidene anion
233	HCCH^-	acetylene anion
234	HCCH^-	acetylene anion
235	Si₂H₂	disilyne
236	Si₂H₂	disilyne
237	Si₂H₂	disilyne
238	Si₂H₂	disilyne
239	CH₃Li	methyl lithium	¹A₁	C_3v
240	CH₂BH	methyleneborane	¹A₁	C_2v
241	C₂H₃	vinyl	²A^'	C_s
242	C₂H₃^-	vinyl anion	¹A^'	C_s
243	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
244	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
245	C₂H₄	Ethylene	¹A_g	D_2h
246	C₂H₄^-	Ethylene anion	²A_g	C_2h
247	C₂H₄⁺	Ethylene cation	²B₃	D₂
248	Si₂H₄	Disilene
249	Si₂H₄	Disilene
250	Si₂H₄	Disilene
251	CH₃BH₂	methylborane	¹A^'	C_s
252	C₂H₅	Ethyl radical	²A^'	C_s
253	C₂H₆	Ethane	¹A_1g	D_3d
254	Si₂H₆	disilane	¹E_u	D_3d
255	LiN	Lithium Nitride	³Σ	C_∞v
256	LiP	Lithium monophosphide
257	LiP	Lithium monophosphide
258	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
259	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
260	MgN	Magnesium Nitride
261	MgN	Magnesium Nitride
262	BP	Boron monophosphide	³Π	C_∞v
263	BP	Boron monophosphide	¹Σ	C_∞v
264	AlP	Aluminum monophosphide	³Σ	C_∞v
265	AlP	Aluminum monophosphide	³Π	C_∞v
266	AlP	Aluminum monophosphide	¹Σ	C_∞v
267	GaP	Gallium monophosphide	³Σ	C_∞v
268	GaP	Gallium monophosphide	¹Σ	C_∞v
269	GaAs	Gallium arsenide	³Π
270	GaAs	Gallium arsenide	¹Σ
271	BN	boron nitride	³Π	C_∞v
272	BN	boron nitride	¹Σ	C_∞v
273	CN	Cyano radical	²Σ	C_∞v
274	CN^-	cyanide anion	¹Σ	C_∞v
275	SiP	Silicon monophosphide	²Π	C_∞v
276	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
277	N₂	Nitrogen diatomic
278	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
279	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
280	PN	Phosphorus mononitride	¹Σ	C_∞v
281	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
282	HCN	Hydrogen cyanide	¹Σ	C_∞v
283	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
284	HNC⁺	hydrogen isocyanide cation
285	HCP⁺	Phosphaethyne cation
286	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
287	LiNH₂	lithium amide
288	HBNH	Boranimine	¹Σ	C_∞v
289	H₂NN	Isodiazene
290	N₂H₂	(E)-diazene	¹A_g	C_2h
291	N₂H₂	(Z)-Diazene	¹A₁	C_2v
292	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
293	CH₂NH	Methanimine	¹A^'	C_s
294	CH₂NH⁺	Methanimine cation
295	CHNH₂	aminomethylene
296	CHNH₂⁺	Aminocarbene cation
297	BH₂NH₂	Boranamine
298	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
299	N₂H₄	Hydrazine	¹A	C₂
300	N₂H₄⁺	hydrazine cation	²A_G	C_2h
301	CH₃NH₂	methyl amine	¹A^'	C_s
302	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
303	SiH₃NH₂	Silane, amino
304	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
305	BH₃PH₃	borane phosphine
306	BH₃NH₃	borane ammonia	¹A₁	C_3v
307	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
308	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
309	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
310	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
311	N₂H₇⁺	ammonia ammonium dimer
312	LiO	lithium oxide	²Σ	C_∞v
313	LiS	Lithium monosulfide	²Π	C_∞v
314	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
315	NaO	sodium monoxide	²Σ	C_∞v
316	KO	Potassium monoxide	²Σ	C_∞v
317	KO⁺	Potassium monoxide cation	³Σ	C_∞v
318	NaS	Sodium sulfide	²Π	C_∞v
319	LiSe	Lithium monoselenide
320	CaO	Calcium monoxide	¹Σ	C_∞v
321	CaS	Calcium sulfide	¹Σ	C_∞v
322	BO	boron monoxide	²Σ	C_∞v
323	ScO	Scandium monoxide	²Σ	C_∞v
324	GaO	Gallium monoxide	²Σ	C_∞v
325	GaS	Gallium monosulfide
326	CO	Carbon monoxide	¹Σ	C_∞v
327	CO^-	carbon monoxide anion	²Π	C_∞v
328	CO⁺	carbon monoxide cation	²Σ	C_∞v
329	SiO	Silicon monoxide	¹Σ	C_∞v
330	SiS	silicon monosulfide	¹Σ	C_∞v
331	TiO	Titanium monoxide	³Δ	C_∞v
332	CSe	Carbon monoselenide	¹Σ	C_∞v
333	GeO	Germanium monoxide	¹Σ	C_∞v
334	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
335	GeS	Germanium monosulfide	¹Σ	C_∞v
336	SiSe	Silicon Monoselenide
337	SiSe⁺	Silicon Monoselenide cation
338	GeSe	Germanium monoselenide
339	NO	Nitric oxide	²Π	C_∞v
340	NO^-	nitric oxide anion	³Σ	C_∞v
341	NO⁺	nitric oxide cation	¹Σ	C_∞v
342	NS	Mononitrogen monosulfide	²Π	C_∞v
343	PO	Phosphorus monoxide	²Π	C_∞v
344	PS	phosphorus sulfide	²Σ	C_∞v
345	VO	Vanadium monoxide	⁴Σ^-
346	NSe	Nitrogen monoselenide	²Π	C_∞v
347	AsS	Arsenic monosulfide	²Π	C_∞v
348	PSe	Phosphorus monoselenide	²Π	C_∞v
349	AsSe	Arsenic monoselenide	²Π	C_∞v
350	O₂	Oxygen diatomic	³Σ_g	D_∞h
351	O₂^-	oxygen diatomic anion	²Π	D_∞h
352	O₂^--	dioxygen dianion
353	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
354	SO	Sulfur monoxide	³Σ	C_∞v
355	SO	Sulfur monoxide	¹Σ	C_∞v
356	SO⁺	sulfur monoxide cation	²Π	C_∞v
357	S₂	Sulfur diatomic	³Σ_g	D_∞h
358	SeO	Selenium monoxide	³Σ	C_∞v
359	Se₂	Selenium diatomic	³Σ_g	D_∞h
360	LiOH	lithium hydroxide	¹Σ	C_∞v
361	KOH	Potassium hydroxide	¹Σ	C_∞v
362	BeOH	beryllium monohydroxide	²A^'	C_s
363	BeOH	beryllium monohydroxide	²Σ	C_∞v
364	HBO	Boron hydride oxide	¹Σ	C_∞v
365	HBS	hydrogen boron sulfide	¹Σ	C_∞v
366	COH	Hydroxymethylidyne
367	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
368	HCO	Formyl radical	²A^'	C_s
369	HCO^-	formyl anion	¹A^'	C_s
370	HCO⁺	Formyl cation	¹Σ	C_∞v
371	HNO	Nitrosyl hydride	¹A^'	C_s
372	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
373	NOH	Hydroxyimidogen	³A^"	C_s
374	NOH⁺	O-protonated nitric oxide	²A^'	C_s
375	HO₂	Hydroperoxy radical	²A^"	C_s
376	HO₂⁺	Hydroperoxy cation	³A^"	C_s
377	HSO⁺	Sulfur Monoxide, S-protonated
378	SOH	Sulfur Hydroxide
379	SOH⁺	Sulfur Monoxide, protonated
380	H₂CO	Formaldehyde	¹A₁	C_2v
381	H₂CO^-	formaldehyde anion	²A^'	C_s
382	H₂CO^-	formaldehyde anion
383	H₂CO⁺	formaldehyde cation	²B₂	C_2v
384	H₂CS	Thioformaldehyde	¹A₁	C_2v
385	H₂CS^-	thioformaldehyde anion
386	H₂CS^-	thioformaldehyde anion
387	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
388	H₂CSe	Selenoformaldehyde
389	H₂NO	nitroxide	²B₁	C_2v
390	H₂NO	nitroxide	²A^'	C_s
391	H₂O₂	Hydrogen peroxide	¹A	C₂
392	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
393	H₂OO	water oxide
394	HOSH	hydrogen thioperoxide
395	H₂S₂	Disulfane	¹A	C₂
396	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
397	H₂Se₂	hydrogen diselenide
398	CH₂OH	Hydroxymethyl radical	²A	C₁
399	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
400	CH₃O^-	methoxy anion	¹A₁	C_3v
401	CH₃O⁺	Methoxy cation	³A₁	C_3v
402	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
403	NH₂OH	hydroxylamine	¹A^'	C_s
404	NH₂OH⁺	Hydroxylamine cation
405	H₂POH	Phosphinous acid	¹A₁^'	CS trans
406	H₂POH	Phosphinous acid	¹A₁^'	CS cis
407	H₃PO	Phosphine oxide	¹A₁	C_3v
408	NH₂SH	Thiohydroxylamine
409	NH₂SH	Thiohydroxylamine
410	NH₃S	sulfidoazane
411	CH₃OH	Methyl alcohol	¹A^'	C_s
412	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
413	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
414	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
415	CH₃SH	Methanethiol	¹A^'	C_s
416	CH₃SH⁺	Methanethiol cation	²A^"	C_s
417	SiH₃OH	silanol
418	NH₂OH₂⁺	protonated hydroxylamine
419	NH₃OH⁺	N-protonated hydroxylamine
420	H₂OH₂O	water dimer	¹A^'	C_s
421	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
422	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
423	LiF	lithium fluoride	¹Σ	C_∞v
424	LiCl	lithium chloride	¹Σ	C_∞v
425	NaF	sodium fluoride	¹Σ	C_∞v
426	NaF⁺	sodium fluoride cation	²Σ	C_∞v
427	NaCl	Sodium Chloride	¹Σ	C_∞v
428	LiBr	Lithium Bromide	¹Σ	C_∞v
429	LiF⁺	lithium fluoride cation	²Π	C_∞v
430	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
431	TiCl	Titanium Monochloride	⁴Σ	C_∞v
432	ZnF	Zinc monofluoride	²Σ	C_∞v
433	CaBr	Calcium monobromide
434	BF	Boron monofluoride	¹Σ	C_∞v
435	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
436	AlCl	Aluminum monochloride	¹Σ	C_∞v
437	ScF	Scandium monofluoride	¹Σ	C_∞v
438	GaF	Gallium monofluoride	¹Σ	C_∞v
439	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
440	AlBr	Aluminum monobromide
441	GaCl	Gallium monochloride	¹Σ_G	C_∞v
442	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
443	GaBr	Gallium monobromide
444	CF	Fluoromethylidyne	²Π	C_∞v
445	SiF	silicon monofluoride	²Π	C_∞v
446	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
447	SiCl	Clorosilylidyne	²Π	C_∞v
448	CBr	Carbon monobromide	²Π	C_∞v
449	GeF	Germanium monofluoride	²Π	C_∞v
450	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
451	GeCl	Germanium monochloride	²Π	C_∞v
452	GeCl⁺	Germanium monochloride cation
453	SiBr	Silicon monobromide	²Π	C_∞v
454	SiBr⁺	Silicon monobromide cation
455	NCl	nitrogen monochloride	³Σ	C_∞v
456	AsF	Arsenic monofluoride	³Σ	C_∞v
457	AsCl	Arsenic monochloride	³Σ	C_∞v
458	PBr	Phosphorus monobromide
459	FO	Oxygen monofluoride	²Π	C_∞v
460	ClO	Monochlorine monoxide	²Π	C_∞v
461	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
462	SF	Monosulfur monofluoride	²Π	C_∞v
463	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
464	SCl	sulfur monochloride	²Π	C_∞v
465	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
466	BrO	Bromine monoxide	²Π	C_∞v
467	BrO⁺	Bromine monoxide cation
468	SeF	Selenium monofluoride	²Π	C_∞v
469	SBr	Sulfur monobromide radical
470	SBr⁺	Sulfur monobromide cation
471	SeCl	Selenium monochloride	²Π	C_∞v
472	SeBr	Selenium monobromide
473	BrCl	Bromine monochloride	¹Σ	C_∞v
474	F₂	Fluorine diatomic	¹Σ_g	D_∞h
475	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
476	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
477	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
478	ClF⁺	clorine monofluoride cation	²Π	C_∞v
479	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
480	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
481	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
482	BrF	Bromine monofluoride	¹Σ	C_∞v
483	Br₂	Bromine diatomic	¹Σ_g	D_∞h
484	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
485	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
486	HCF	Fluoromethylene	¹A^'	C_s
487	HCF	Fluoromethylene	³A^"	C_s
488	HSiF	fluorosilylene
489	HSiCl	Chlorosilylene
490	HSiBr	monobromosilylene
491	HOF	Hypofluorous acid	¹A^'	C_s
492	HOCl	hypochlorous acid	¹A^'	C_s
493	HOCl⁺	hypochlorous acid cation
494	F₂H⁺	Fluorine, protonated	¹A^'	C_s
495	ClFH⁺	Chlorine fluoride, F-protonated
496	FClH⁺	Chlorine fluoride, Cl-protonated
497	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
498	CH₂Br	bromomethyl radical
499	CH₂F	fluoromethyl radical	²A	C_s
500	CH₂F⁺	fluoromethyl cation
501	CH₂Cl⁺	chloromethyl cation
502	CH₂Cl	chloromethyl radical	²A^'	C_s
503	CH₂Cl	chloromethyl radical	²B₁	C_2v
504	NH₂Cl	chloramine	¹A^'	C_s
505	CH₃F⁺	methyl fluoride cation
506	CH₃F	Methyl fluoride	¹A₁	C_3v
507	CH₃Cl	Methyl chloride	¹A₁	C_3v
508	CH₃Cl⁺	Methyl chloride cation
509	SiH₃F	monofluorosilane	¹A₁	C_3v
510	SiH₃Cl	chlorosilane	¹A₁	C₁
511	CH₃Br	methyl bromide	¹A₁	C_3v
512	GeH₃F	monofluorogermane
513	GeH₃Cl	monochlorogermane
514	SiH₃Br	bromosilane	¹A₁	C_3v
515	NH₃Cl⁺	protonated monochloroammonia
516	CH₃ClH⁺	methyl chloride, protonated
517	NH₄Cl	Ammonium chloride
518	LiNe⁺	Lithium Neon cation
519	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
520	Ar₂	Argon diatomic	¹S_g	D_∞h
521	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
522	Li₃	Lithium trimer	²B₂	C_2v
523	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
524	C₃	carbon trimer	¹Σ_g	D_∞h
525	C₃	carbon trimer	¹A₁	C_2v
526	SiC₂	Silicon dicarbide
527	C₃H₃	cyclopropenyl radical	²A^'	C_s
528	C₃H₄	cyclopropene	¹A₁	C_2v
529	CH₂CCH₂	allene	¹A₁	D_2d
530	CH₃CCH	propyne	¹A^'	C_3v
531	C₃H₅	Allyl radical	²A₂	C_2v
532	C₃H₅	Allyl radical	²A^"	C_s
533	C₃H₆	Cyclopropane	¹A₁^'	D_3h
534	CH₂CHCH₃	Propene	¹A^'	C_s
535	C₃H₇	n-Propyl radical	²A^"	C₁
536	C₃H₇⁺	cyclopropane, protonated
537	CH₃CHCH₃	Isopropyl radical	²A	C₂
538	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
539	C₃H₈	Propane	¹A₁	C_2v
540	Si₃H₈	trisilane
541	LiCN	lithium cyanide	¹Σ	C*V LiCN
542	LiCN	lithium cyanide	¹A^'	C_s
543	LiCN	lithium cyanide	¹Σ	C*V LiNC
544	NaCN	Sodium Cyanide	¹Σ	C_∞v
545	NaCN	Sodium Cyanide	¹A	C_s
546	NaCN	Sodium Cyanide	¹Σ	C_∞v
547	KCN	Potassium cyanide	¹Σ	C_∞v
548	KCN	Potassium cyanide	¹Σ	C_∞v
549	KCN	Potassium cyanide	¹A^'	C_s
550	ZnCN	Zinc monocyanide	²Σ	C_∞v
551	ZnNC	Zinc isocyanide	²Σ	C_∞v
552	AlCN	Aluminum monocyanide
553	AlNC	Aluminum isocyanide
554	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
555	CNN	Diazocarbene
556	NCN	Cyanoimidogen	³Σ_g	D_∞h
557	NCN	Cyanoimidogen	¹Σ_g	D_∞h
558	N₃	azide radical	²Π_g	D_∞h
559	N₃⁺	azide cation	³Σ_g	D_∞h
560	N₃⁺	azide cation	³Σ	C_∞v
561	HCCN	cyanomethylene	³A^"	C_s
562	HCCN	cyanomethylene	³Σ	C_∞v
563	HCCN	cyanomethylene
564	HN₃	hydrogen azide	¹A^'	C_s
565	HN₃⁺	Hydrazoic acid cation
566	HNCNH	diiminomethane	¹A	C₂
567	NH₂CN	cyanamide	¹A₁	C_2v
568	HNNNH⁺	1,2-Triazadienium
569	NH₂NN⁺	hydrazoic acid, protonated
570	CH₃CN	Acetonitrile	¹A₁	C_3v
571	CH₃CN^-	acetonitrile anion	²E	C_3v
572	CH₃CN^-	acetonitrile anion	²A^'	C_s
573	CHNCH₂	2H-Azirine
574	CHNHCH	1H-Azirine
575	H₂CCNH	Ethenimine
576	H₂CNCH	methyleneaminomethylene
577	HCCNH₂	Ethynamine
578	HCNCH₂⁺	2H-Azirine cation
579	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
580	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
581	NH₂CNH⁺	cyanamide, cn protonated
582	NH₃CN⁺	cyanamide, amine protonated
583	CH₂CHNH	vinylazine	²A^"	CS cis
584	CH₂CHNH	vinylazine	²A^"	CS trans
585	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
586	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
587	CH₃CH₂NH₂	Ethylamine
588	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
589	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
590	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
591	Li₂O	dilithium oxide	¹Σ_g	D_∞h
592	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
593	Li₂S	dilithium sulfide	¹A₁	C_2v
594	Na₂O	disodium monoxide	¹Σ_g	Linear
595	Na₂O	disodium monoxide	¹A₁	C_2v
596	Na₂S	Sodium sulfide
597	Na₂S	Sodium sulfide
598	LiO₂	Lithium dioxide
599	NaO₂	Sodium superoxide
600	CCO	Dicarbon monoxide	³Σ	C_∞v
601	CCO	Dicarbon monoxide	¹Π	C_∞v
602	NCO	isocyanato radical	²Π	C_∞v
603	N₂O	Nitrous oxide	¹Σ	C_∞v
604	N₂O^-	Nitrous oxide anion	²A^'	C_s
605	CO₂	Carbon dioxide	¹Σ_g	D_∞h
606	OCS	Carbonyl sulfide	¹Σ	C_∞v
607	CS₂	Carbon disulfide	¹Σ_g	D_∞h
608	TiO₂	Titanium dioxide	¹A₁	C_2v
609	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
610	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
611	OCSe	Carbonyl selenide	¹Σ	C_∞v
612	SCSe	Carbon sulfide selenide
613	CSe₂	Carbon diselenide	¹A₁	D_∞h
614	NO₂	Nitrogen dioxide	²A₁	C_2v
615	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
616	NSO	sulfinyl amidogen
617	SNO	Nitrogen oxide sulfide
618	O₃	Ozone	¹A₁	C_s
619	SO₂	Sulfur dioxide	¹A₁	C_2v
620	SSO	Disulfur monoxide	¹A^'	C_s
621	S₃	Sulfur trimer	¹A₁	C_2v
622	S₃	Sulfur trimer
623	S₃⁺	Sulfur trimer cation	²B₂	C_2v
624	SeO₂	Selenium dioxide	¹A₁	C_2v
625	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
626	HCCO	ketenyl radical	²Π	C_∞v
627	HCCO	ketenyl radical	²A^"	C_s
628	HCNO	fulminic acid	¹Σ	C_∞v
629	HCNO	fulminic acid	¹A^'	C_s
630	HNCS	Isothiocyanic acid
631	HSCN	thiocyanic acid	¹A^'	C_s
632	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
633	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
634	HOCO	Hydrocarboxyl radical	¹A^'	cis
635	HOCO	Hydrocarboxyl radical	¹A^'	trans
636	O₃H⁺	protonated ozone	¹A^'	C_s
637	O₃H⁺	protonated ozone
638	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
639	C₂H₂O	Oxirene	¹A₁	C_2v
640	CH₂CO	Ketene	¹A₁	C_2v
641	CH₂CS	Thioketene
642	Be(OH)₂	Beryllium hydroxide
643	Be(OH)₂	Beryllium hydroxide
644	NH₂NO	Nitrosamide	¹A	C₁
645	H₂COO	Dioxymethyl radical	²A^'	C_s
646	H₂COO⁺	dioxymethyl cation	²A^'	C_s
647	HCOOH	Formic acid	¹A^'	C_s
648	HCOOH	Formic acid
649	HSSSH	trisulfane	¹A^'	C_s
650	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
651	BH₃CO	Borane carbonyl	¹A₁	C_3v
652	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
653	CH₂COH⁺	ketene, protonated
654	CH₂NOH	formaldoxime	¹A^'	C_s
655	CH₃NO	nitrosomethane	¹A^'	C_s
656	CNOH₃	1,2-oxaziridine	¹A	C₁
657	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
658	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
659	CHSNH₂	thioformamide
660	NHCHSH	Methanimidothioic acid
661	C₂H₄O	Ethylene oxide	¹A₁	C_2v
662	C₂H₄O⁺	ethylene oxide cation
663	CH₃CHO	Acetaldehyde	¹A^'	C_s
664	CH₃CHO⁺	acetaldehyde cation
665	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
666	C₂H₄S	Thiirane	¹A₁	C_2v
667	CH₂CHSH	Ethenethiol
668	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
669	NH₂CHOH⁺	Formamide, O-protonated
670	CH₃SSH	Hydrogen methyl disulfide
671	HSCH₂SH	Methanedithiol
672	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
673	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
674	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
675	NH₂CH₂OH	aminomethanol
676	CH₃CH₂OH	Ethanol	¹A^'	C_s
677	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
678	CH₃CH₂SH	ethanethiol	¹A^'	C_s
679	CH₃CH₂SH	ethanethiol	¹A	C₁
680	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
681	CH₃SCH₃⁺	dimethyl sulfide cation
682	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
683	CuF₂	Copper difluoride	²Π_g	D_∞h
684	CNF	iso cyanogen fluoride	¹Σ	C_∞v
685	BrCN	Cyanogen bromide	¹Σ	C_∞v
686	FBO	Boron monofluoride monoxide
687	BeBr₂	Beryllium bromide
688	CaBr₂	Calcium dibromide
689	FCO	Carbonyl fluoride	²A^'	C_s
690	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
691	ClCO	carbonyl monochloride	²A^'	C_s
692	BF₂	Boron difluoride radical	²A₁	C_2v
693	FNO	Nitrosyl fluoride	¹A^'	C_s
694	ClNO	Nitrosyl chloride	¹A^'	C_s
695	FNS	Thionitrosyl fluoride	¹A^'	C_s
696	FSN	Thiazyl fluoride	¹A^'	C_s
697	OPCl	Phosphorus oxychloride
698	CF₂	Difluoromethylene	¹A₁	D_∞h
699	CFCl	chlorofluoromethylene	¹A^'	C_s
700	SiF₂	Silicon difluoride	¹A₁	C_2v
701	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
702	GeCl₂	Germanium dichloride	¹A₁	C_2v
703	CBr₂	dibromomethylene	¹A₁	C_2v
704	CBr₂	dibromomethylene	³B₁	C_2v
705	FOO⁺	Fluorine dioxide cation
706	OClO	Chlorine dioxide	²B₁	D_∞h
707	OClO^-	Chlorine dioxide anion	¹A^'	C_s
708	ClSO	Sulfur chloride oxide	²A^"	C_s
709	BrOO	Bromine dioxide
710	OBrO	Bromine dioxide radical	²B₁	C_2v
711	PF₂	Phosphorus difluoride
712	PF₂⁺	Phosphorus difluoride cation
713	FClO	chlorosyl fluoride	¹A^'	C_s
714	ClOF	Chlorine hypofluorite	¹A^'	C_s
715	SF₂	sulfur difluoride	¹A₁	C_2v
716	SCl₂	Sulfur dichloride	¹A₁	C_2v
717	SeF₂	Selenium difluoride
718	SeCl₂	Selenium Dichloride
719	SBr₂	Sulfur dibromide
720	SeBr₂	Selenium dibromide
721	Br₃^-	tribromide anion
722	SFCl	Sulfur chloride fluoride
723	HCCF	Fluoroacetylene	¹Σ	C_∞v
724	HCCCl	Chloroacetylene	¹Σ	C_∞v
725	HCCBr	bromoacetylene	¹Σ	C_∞v
726	HFCO⁺	formyl fluoride cation	²A^'	C_s
727	CHCl₂	dichloromethyl radical	²B₁	C_2v
728	CHCl₂	dichloromethyl radical	²A^'	C_s
729	CHF₂	difluoromethyl radical	²A	C_s
730	CHF₂⁺	difluoromethyl cation
731	CHFCl	Chlorofluoromethyl radical
732	CHFCl⁺	Chlorofluoromethyl cation
733	CHCl₂⁺	dichloromethyl cation
734	CHBr₂	dibromomethyl radical
735	NHF₂	difluoramine
736	NHCl₂	dichloroamine
737	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
738	SiH₂F₂	difluorosilane
739	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
740	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
741	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
742	CH₂Br₂	dibromomethane	¹A₁	C_2v
743	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
744	CH₃MgBr	Methyl Magnesium Bromide
745	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
746	CH₂FOH	fluoromethanol
747	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
748	CHClCH₃	1-chloroethyl radical	²A	C₁
749	C₂H₅Br	Ethyl bromide	¹A^'	C_s
750	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
751	C₄	Carbon tetramer	³Σ_g	D_∞h
752	C₄	Carbon tetramer
753	C₄H₂	Diacetylene	¹Σ_g	D_∞h
754	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
755	C₄H₄	Tetrahedrane
756	C₄H₆	1-Methylcyclopropene	¹A	C₁
757	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
758	C₄H₈	methylcyclopropane	¹A^'	C_s
759	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
760	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
761	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
762	Li₃N	trilithium nitride	¹A^'	D_3h
763	Li₃N	trilithium nitride	¹A₁	C_3v
764	C₂N₂	Cyanogen	¹Σ_g	D_∞h
765	As₄	Arsenic tetramer	¹A₁	T_d
766	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
767	H₂CNCN	cyanamide, methylene
768	HNCCNH	Ethenediimine
769	CH₃N₃	methyl azide	¹A^'	C_s
770	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
771	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
772	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
773	C₂H₅CN	ethyl cyanide	¹A^'	C_s
774	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
775	H₂NCHCHNH₂	diaminoethylene
776	CH₇N₃	triaminomethane
777	C₄H₈	cyclobutane	¹A₁	D_2d
778	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
779	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
780	N(SiH₃)₃	trisilylamine
781	(CH₃)₃NH⁺	protonated trimethyl amine
782	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
783	K₂O₂	dipotassium dioxide
784	C₃O	Tricarbon monoxide	¹Σ	C_∞v
785	ONNO	NO dimer	¹A_g	trans C2H
786	ONNO	NO dimer	¹A₁	cis C2V
787	S₂N₂	Disulfur dinitride	¹A_G	D_2h
788	CS₃^--	Carbonotrithioate
789	NO₃^-	nitrate anion	¹A₁^'	D_3h
790	SO₃	Sulfur trioxide	¹A₁^'	D_3h
791	SO₃^--	Sulfate dianion
792	S₄	Sulfur tetramer
793	S₄	Sulfur tetramer
794	S₄	Sulfur tetramer
795	HNO₃	Nitric acid	¹A^'	C_s
796	NH₂NO₂	nitramide	¹A^'	C_s
797	C₃H₂O	Propadienal
798	C₃H₂O	Propadienal
799	C₂H₂O₂	Ethanedial	¹A_g	C_2h
800	H₂SO₃	Sulfurous acid	¹A^'	C_s
801	C₂H₃NO	Nitrosoethylene
802	CH₃NCO	methylisocyante
803	HOCH₂CN	cyanomethanol
804	CH₃NO₂	Methane, nitro-	¹A^'	C_s
805	NH₂COOH	Carbamic acid	¹A^'	C_s
806	NH₂COOH	Carbamic acid	¹A	C₁
807	H₃AlO₃	Aluminum hydroxide
808	CH₂CHCHO	Acrolein	¹A^'	C_s
809	CH₂CHCHO	Acrolein
810	NH₂CONH₂	Urea	¹A	C₂
811	NH₂CONH₂	Urea	¹A^'	C_s
812	NH₂CONH₂	Urea	¹A₁	C_2v
813	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
814	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
815	CH₃COCH₂	Acetonyl radical	²A^"	C_s
816	CH₂C(OH)NH₂	1-amino vinyl alchohol
817	CH₃C(OH)=NH	Ethaninidic acid
818	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
819	HCONHCH₃	N-methylformamide	¹A^'	CS cis
820	HCONHCH₃	N-methylformamide	¹A^'	CS trans
821	CH₃CSNH₂	Ethanethioamide
822	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
823	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
824	C₃H₅OH	Cyclopropanol	¹A	C₁
825	C₃H₆O	2-Propen-1-ol	¹A	C₁
826	C₃H₆O	Acetone enol	¹A^'	C_s
827	C₃H₆O	Oxetane	¹A₁	C_2v
828	C₃H₆O	Oxetane	¹A^'	C_s
829	CH₃CH₂CHO	Propanal	¹A^'	C_s
830	CH₃COCH₃	Acetone	¹A₁	C_2v
831	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
832	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
833	C₃H₇OH	1-Propanol
834	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
835	Li₂F₂	Lithium fluoride dimer
836	FNO₂	Nitryl fluoride	¹A₁	C_2v
837	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
838	ClONO	chlorine nitrite	¹A^'	CS cis
839	CF₂O	Carbonic difluoride	¹A₁	C_2v
840	CF₂O⁺	Carbonic difluoride cation
841	BF₃	Borane, trifluoro-	¹A^'	D_3h
842	BF₃⁺	boron trifluoride cation	²B₂	C_2v
843	BF₃⁺	boron trifluoride cation
844	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
845	BClF₂	Chlorodifluoroborane
846	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
847	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
848	BCl₃⁺	Boron Trichloride cation
849	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
850	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
851	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
852	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
853	CF₂Cl	difluorochloromethyl radical
854	SiF₃	Silicon trifluoride radical	²A₁	C_3v
855	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
856	CFCl₂	dichlorofluoromethyl radical
857	CBr₃	tribromomethyl radical
858	ClO₂F	Chloryl fluoride	¹A^'	C_s
859	ClOOCl	Dichlorine dioxide	¹A	C₂
860	SSCl₂	Thiothionyl chloride
861	NF₃	Nitrogen trifluoride	¹A₁	C_3v
862	NCl₃	nitrogen trichloride	¹A₁	C_3v
863	AsCl₃	Arsenous trichloride	¹A₁	C_3v
864	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
865	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
866	ClF₃	Chlorine trifluoride	¹A₁	C_2v
867	HClO₃	Chloric Acid	¹A^'	C_s
868	HClO₃	Chloric Acid	¹A	C₁
869	CHF₃	Methane, trifluoro-	¹A₁	C_3v
870	SiHF₃	trifluorosilane
871	CHCl₃	Chloroform	¹A₁	C_3v
872	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
873	CHFClBr	fluorochlorobromomethane	¹A	C₁
874	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
875	CHBr₂F	dibromofluoromethane
876	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
877	AsF₃H⁺	Arsenic trifluoride, protonated
878	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
879	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
880	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
881	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
882	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
883	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
884	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
885	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
886	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
887	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
888	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
889	CH₂BrCH₂Cl	1-bromo-2-chloroethane
890	CH₂BrCH₂Cl	1-bromo-2-chloroethane
891	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
892	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
893	CH₂CHCH₂F	Allyl Fluoride
894	CH₂CHCH₂F	Allyl Fluoride
895	CH₃CHCHF	trans-1-Fluoro-1-propene
896	CH₂FCH₂OH	2-fluoroethanol
897	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
898	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
899	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
900	CH₂FCH₂CH₃	1-Fluoropropane
901	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
902	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
903	B₅H₉	pentaborane9
904	C₅H₄	pentatetraene
905	C₅H₆	Propellane	¹A₁	D_3h
906	C₅H₈	Bicyclo[1.1.1]pentane
907	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
908	CH₂N₄	1H-Tetrazole	¹A^'	C_s
909	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
910	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
911	C₄H₄N	pyrrolide radical	²A₂	C_2v
912	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
913	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
914	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
915	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
916	C₄H₅N	Pyrrole	¹A₁	C_2v
917	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
918	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
919	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
920	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
921	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
922	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
923	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
924	B₂O₃	diboron trioxide
925	B₂O₃	diboron trioxide
926	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
927	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
928	ONONO	Nitrosyl nitrite	¹A₁	C_2v
929	CHOOCHO	diformyl ether
930	C₃H₃NO	Isoxazole	¹A^'	C_s
931	C₃H₃NO	Oxazole	¹A^'	C_s
932	C₃H₃NS	Thiazole
933	C₄H₄O	Furan	¹A₁	C₂
934	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
935	C₄H₄Se	selenophene
936	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
937	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
938	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
939	CH₂CHSCHCH₂	Divinyl sulfide
940	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
941	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
942	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
943	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
944	C₄H₁₀O	Methyl propyl ether	¹A	C₁
945	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
946	C₄H₉SH	1-Butanethiol
947	BrONO₂	Bromine nitrate	¹A^'	C_s
948	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
949	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
950	TiF₄	Titanium tetrafluoride	¹A₁	T_d
951	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
952	GeF₄	Germanium tetrafluoride	¹A₁	T_d
953	CCl₄	Carbon tetrachloride	¹A₁	T_d
954	CBrCl₂F	bromodichlorofluoromethane
955	CBr₂ClF	dibromochlorofluoromethane
956	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
957	CFBr₃	fluorotribromomethane	¹A₁	C_3v
958	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
959	CBr₄	Carbon tetrabromide	¹A₁	T_d
960	SiBr₄	Silicon tetrabromide	¹A₁	T_d
961	GeBr₄	Germanium tetrabromide
962	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
963	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
964	SeF₄	Selenium tetrafluoride
965	SCl₄	Sulfur tetrachloride
966	CH₂ClCCCl	1,3-dichloropropyne
967	CHCl₂CCH	3,3-dichloropropyne
968	CHCl₂CHO	dichloroacetaldehyde
969	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
970	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
971	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
972	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
973	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
974	CH₂FCH₂CH₂F	1,3-difluoropropane
975	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
976	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
977	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
978	C₂H₂N₂O	Furazan
979	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
980	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
981	C₆H₂	hexatriyne	¹Σ_g	D_∞h
982	C₆H₆	Prismane
983	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
984	C₆H₆	Benzene	¹A_1g	D_6h
985	C₆H₆	Benzvalene	¹A₁	C_2v
986	C₆H₆	Dewar Benzene
987	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
988	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
989	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
990	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
991	C₆H₁₀	3-Hexyne	¹A₁	C_2v
992	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
993	C₆H₁₂	hex-1-ene	¹A^'	C_s
994	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
995	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
996	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
997	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
998	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
999	C₃H₂O₃	vinylene carbonate
1000	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1001	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1002	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1003	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1004	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1005	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1006	C₅H₆O	2H-Pyran
1007	C₅H₆O	Pentadienal
1008	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1009	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1010	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1011	C₅H₈O	Cyclopentanone	¹A	C₂
1012	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1013	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1014	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1015	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1016	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1017	C₄F₂	difluorobutadiyne
1018	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1019	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1020	C₂ClF₃	Ethene, chlorotrifluoro-
1021	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1022	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1023	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1024	C₂Br₄	tetrabromoethene
1025	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1026	SiF₅^-	silicon pentafluoride anion
1027	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1028	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1029	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1030	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1031	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1032	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1033	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1034	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1035	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1036	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1037	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1038	C₄H₈O₂	Butanoic acid	¹A	C₁
1039	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1040	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1041	CH(CN)₃	tricyanomethane
1042	HN=C=C(CN)₂	Dicyanoketenimine
1043	C₅H₄O₂	furfural	¹A^'	OCCO cis
1044	C₅H₄O₂	furfural	¹A^'	OCCO trans
1045	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1046	C₅H₈O₂	Acetylacetone	¹A	C₂
1047	C₇H₁₀	Norbornene
1048	C₆H₁₂O	Oxepane
1049	F₂CCCF₂	tetrafluoroallene
1050	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1051	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1052	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1053	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1054	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1055	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1056	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1057	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1058	C₈H₈	cubane	¹A_1G	O_h
1059	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1060	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1061	S₄N₄	Tetrasulfur tetranitride
1062	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1063	C₅H₉NO₂	Proline	¹A	C₁
1064	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1065	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1066	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1067	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1068	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1069	C₆H₄Cl₂	1,4-dichlorobenzene
1070	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1071	C₉H₂₀	Nonane	¹A₁	C_2v
1072	C(CN)₄	tetracyanomethane	¹A₁	T_d
1073	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1074	C₃F₆	hexafluoropropene
1075	C₈H₁₈O	1-Octanol
1076	C₁₀H₈	Azulene	¹A₁	C_2v
1077	C₁₀H₈	naphthalene	¹A_g	D_2h
1078	C₁₀H₁₀	bullvalene
1079	C₁₀H₂₂	Decane	¹A_G	C_2h
1080	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1081	C₁₂H₈	biphenylene	¹A_g	D_2h
1082	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1083	S₂F₁₀	disulphur decafluoride
1084	C₁₃H₁₀	Fluorene
1085	C₁₄H₁₄	Bibenzyl	¹A	C₂
1086	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1087	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1088	C₆₀	Buckminsterfullerene	¹A_G	I_h

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	Na^-	Sodium atom anion	na-
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	LiH^-	lithium hydride anion	lih-
17	NaH	sodium hydride	nah
18	NaH^-	sodium hydride anion	nah-
19	NaH⁺	sodium hydride cation	nah+
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	CaH	Calcium monohydride	cah
35	CaH⁺	Calcium monohydride cation	cah+
36	ZnH	Zinc monohydride	znh
37	BeH₂	beryllium dihydride	beh2
38	CaH₂	Calcium Hydride	cah2
39	ZnH₂	Zinc hydride	znh2
40	B^-	Boron atom anion	b-
41	BH^-	boron monohydride anion	bh-
42	BH⁺	boron monohydride cation	bh+
43	AlH	aluminum monohydride	alh
44	AlH^-	aluminum monohydride anion	alh-
45	AlH⁺	aluminum monohydride cation	alh+
46	BH₂	boron dihydride	bh2
47	BH₂^-	boron dihydride anion	bh2-
48	BH₂⁺	Boron dihydride cation	bh2+
49	AlH₂	aluminum dihydride	alh2
50	AlH₂^-	aluminum dihydride anion	alh2-
51	AlH₂⁺	aluminum dihydride cation	alh2+
52	BH₃	boron trihydride	bh3
53	BH₃^-	boron trihydride anion	bh3-
54	AlH₃⁺	aluminum trihydride cation	alh3+
55	GaH₃	Gallium trihydride	gah3
56	AlH₄^-	Aluminum tetrahydride anion	alh4-
57	C^-	Carbon atom anion	c-
58	Ti	Titanium atom	ti
59	Ti^-	Titanium atom anion	ti-
60	Ti⁺	Titanium atom cation	ti+
61	Sn	Tin atom	sn
62	Sn⁺	Tin cation	sn+
63	CH^-	methylidyne anion	ch-
64	CH⁺	Methylidyne cation	ch+
65	SiH^-	silicon monohydride anion	sih-
66	SiH₂^-	silicon dihydride anion	sih2-
67	SiH₂⁺	silicon dihydride cation	sih2+
68	GeH₂^-	germylene anion	geh2-
69	SiH₃^-	Silyl anion	sih3-
70	CD₄	methane-d4	cd4
71	CH₂D₂	methane-d2	ch2d2
72	CH₃D	methane-d	ch3d
73	CH₄⁺	Methane cation	ch4+
74	CHD₃	methane-d3	chd3
75	SiH₄⁺	Silane cation	sih4+
76	SnH₄	Stannane	snh4
77	N^-	Nitrogen atom anion	n-
78	P^-	Phosphorus atom anion	p-
79	P⁺	Phosphorus atom cation	p+
80	Sb	Antimony atom	sb
81	NH	Imidogen	nh
82	NH^-	Imidogen anion	nh-
83	NH⁺	imidogen cation	nh+
84	PH^-	phosphorus monohydride anion	ph-
85	PH⁺	phosphorus monohydride cation	ph+
86	AsH⁺	Arsenic monohydride cation	ash+
87	SbH	Antimony monohydride	sbh
88	ND₂	Amidogen-d2	nd2
89	NH₂^-	amino anion	nh2-
90	PH₂	Phosphino radical	ph2
91	PH₂^-	Phosphino anion	ph2-
92	PH₂⁺	Phosphino cation	ph2+
93	AsH₂	Arsenic dihydride	ash2
94	AsH₂⁺	Arsenic dihydride cation	ash2+
95	ND₃	Ammonia-d3	nd3
96	SbH₃	Stibine	sbh3
97	O^-	Oxygen atom anion	o-
98	Cr	Chromium atom	cr
99	Te	Tellurium atom	te
100	Te⁺	Tellurium atom cation	te+
101	DO	Hydroxyl-d	od
102	DS	Mercapto-d	ds
103	TeH	Telluryl radical	teh
104	D₂O	Deuterium oxide	d2o
105	D₂S	Hydrogen sulfide-d2	d2s
106	H₂S^-	Hydrogen sulfide anion	h2s-
107	H₂Te	Hydrogen Telluride	h2te
108	Mn	Manganese atom	mn
109	I	Iodine atom	iodine
110	I^-	Iodine atom anion	iodine-
111	I⁺	Iodine atom cation	iodine+
112	DF	Hydrofluoric acid-d	df
113	DCl	Hydrochloric acid-d	dcl
114	HI	Hydrogen iodide	hi
115	HI⁺	Hydrogen iodide cation	hi+
116	H₂F⁺	dihydrogen fluoride cation	h2f+
117	H₂I⁺	Iodonium	h2i+
118	Ne^-	Neon atom anion	ne-
119	Ar^-	Argon atom anion	ar-
120	Ar⁺	Argon atom cation	ar+
121	Fe	Iron atom	fe
122	Xe	Xenon atom	xe
123	NeH⁺	neon hydrogen cation	neh+
124	XeH⁺	Xenon, protonated	xeh+
125	Co	Cobalt atom	cobalt
126	Ni	Nickel atom	ni
127	Li₂	Lithium diatomic	li2
128	Li₂^-	lithium diatomic anion	li2-
129	Li₂⁺	lithium diatomic cation	li2+
130	NaLi^-	lithium sodium anion	lina-
131	NaLi⁺	lithium sodium cation	lina+
132	LiK	Lithium Potassium	lik
133	NaK	Sodium Potassium	nak
134	K₂	Potassium diatomic	k2
135	Cu₂	Copper diatomic	cu2
136	LiBe	Lithium Beryllium	libe
137	LiMg	Lithium magnesium	limg
138	NaBe	Sodium Beryllium	nabe
139	NaMg	Sodium Magnesium	namg
140	Be₂^-	Beryllium diatomic anion	be2-
141	Be₂⁺	Beryllium diatomic cation	be2+
142	Mg₂^-	magnesium diatomic anion	mg2-
143	Mg₂⁺	magnesium diatomic cation	mg2+
144	B₂^-	Boron diatomic anion	b2-
145	Al₂	Aluminum diatomic	al2
146	Al₂^-	aluminum diatomic anion	al2-
147	Al₂⁺	aluminum diatomic cation	al2+
148	LiBH₄	Lithium borohydride	libh4
149	Al₂H₆	dialane	al2h6
150	LiC	Lithium Carbide	lic
151	BC	boron monocarbide	bc
152	BC^-	boron monocarbide anion	bc-
153	BC⁺	boron monocarbide cation	bc+
154	C₂^-	carbon diatomic anion	c2-
155	SiC^-	silicon monocarbide anion	sic-
156	SiC⁺	silicon monocarbide cation	sic+
157	Si₂	Silicon diatomic	si2
158	Si₂^-	silcon diatomic anion	si2-
159	Si₂⁺	silcon diatomic cation	si2+
160	Ge₂	Germanium diatomic	ge2
161	C₂H⁺	Ethynyl cation	c2h+
162	ZnCH₂	Zinc methylene	znch2
163	CCH₂	vinylidene	vinylidene
164	CuCH₃	monomethyl copper	cuch3
165	ZnCH₃	Zinc monomethyl	znch3
166	CH₃CH	methylmethylene	ch3ch
167	CH₂SiH₂	silaethylene	ch2sih2
168	C₂H₅^-	Ethyl anion	c2h5-
169	C₂H₅⁺	Ethyl cation	c2h5+
170	C₂H₆⁺	ethane cation	c2h6+
171	CH₃SiH₃	methyl silane	ch3sih3
172	GeH₃CH₃	methyl germane	geh3ch3
173	C₂H₇⁺	Ethane, protonated	c2h7+
174	LiN⁺	Lithium Nitride cation	lin+
175	BeN	Beryllium mononitride	ben
176	BeN^-	Beryllium mononitride anion	ben-
177	BN^-	boron nitride anion	bn-
178	AlN^-	aluminum mononitride anion	aln-
179	AlN⁺	aluminum mononitride cation	aln+
180	GaN	Gallium mononitride	gan
181	BN⁺	boron nitride cation	bn+
182	AlN	Aluminum nitride	aln
183	CN⁺	Cyano cation	cn+
184	CP	Carbon monophosphide	cp
185	CP^-	carbon monophosphide anion	cp-
186	CP⁺	carbon monophosphide cation	cp+
187	SiN	Silicon nitride	sin
188	SiN^-	silicon mononitride anion	sin-
189	SiN⁺	silicon mononitride cation	sin+
190	SiP^-	Silicon monophosphide anion	sip-
191	SiP⁺	Silicon monophosphide cation	sip+
192	TiN	Titanium mononitride	tin
193	PN^-	phosphorus nitride anion	pn-
194	PN⁺	phosphorus nitride cation	pn+
195	P₂^-	phosphorus diatomic anion	p2-
196	P₂⁺	phosphorus diatomic cation	p2+
197	AsN	Arsenic mononitride	asn
198	AsP	Arsenic monophosphide	asp
199	SbN	Antimony nitride	sbn
200	As₂	Arsenic diatomic	as2
201	HNB	hydrogen nitrogen boron	hnb
202	HNC	hydrogen isocyanide	hnc
203	HCN^-	Hydrogen cyanide anion	hcn-
204	HCP	Phosphaethyne	hcp
205	NNH	Dinitrogen monohydride	nnh
206	HPO	Hydrogen phosphorus oxide	hpo
207	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
208	CNH₂	Aminomethylidyne radical	cnh2
209	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
210	H₂CN	Dihydrogen cyanide radical	h2cn
211	H₂CN⁺	hydrocyanonium cation	h2cn+
212	HCNH	methyleneazane	hcnh
213	HCNH⁺	N-protonated HCN	hcnh+
214	CH₂PH	Phosphaethene	ch3p
215	P₂H₄	Diphosphine	p2h4
216	CH₃PH₂	Methyl phosphine	ch3ph2
217	CH₃NH₃⁺	protonated methylamine	ch3nh3+
218	LiO^-	lithium oxide anion	lio-
219	LiO⁺	lithium oxide cation	lio+
220	NaO^-	sodium oxide anion	nao-
221	NaO⁺	sodium oxide cation	nao+
222	CuO	Copper Monoxide	cuo
223	BeO	beryllium oxide	beo
224	BeO^-	Beryllium monoxide anion	beo-
225	BeO⁺	Beryllium monoxide cation	beo+
226	BeS	beryllium sulfide	bes
227	MgO	magnesium oxide	mgo
228	MgO^-	magnesium oxide anion	mgo-
229	MgO⁺	magnesium oxide cation	mgo+
230	MgS	magnesium sulfide	mgs
231	MgS^-	magnesium sulfide anion	mgs-
232	MgS⁺	magnesium sulfide cation	mgs+
233	ZnO	zinc monoxide	zno
234	ZnS	Zinc sulfide	zns
235	BeS^-	Beryllium monosulfide anion	bes-
236	BeS⁺	Beryllium monosulfide cation	bes+
237	BO^-	boron monoxide anion	bo-
238	AlO	Aluminum monoxide	alo
239	AlO^-	Aluminum monoxide anion	alo-
240	AlO⁺	aluminum monoxide cation	alo+
241	BS	boron sulfide	bs
242	BS^-	boron monosulfide anion	bs-
243	BS⁺	boron monosulfide cation	bs+
244	AlS	Aluminum sulfide	als
245	AlS^-	aluminum monosulfide anion	als-
246	AlS⁺	aluminum monosulfide cation	als+
247	BO⁺	boron monoxide cation	bo+
248	CS	carbon monosulfide	cs
249	CS^-	carbon monosulfide anion	cs-
250	CS⁺	carbon monosulfide cation	cs+
251	SiO^-	silicon monoxide anion	sio-
252	SiO⁺	silicon monoxide cation	sio+
253	SiS^-	silicon monosulfide anion	sis-
254	SiS⁺	silicon monosulfide cation	sis+
255	CSe^-	Carbon monoselenide anion	cse-
256	CSe⁺	Carbon monoselenide cation	cse+
257	NS^-	nitrogen sulfide anion	ns-
258	NS⁺	nitrogen sulfide cation	ns+
259	PO^-	phosphorus monoxide anion	po-
260	PO⁺	phosphorus monoxide cation	po+
261	PS^-	phosphorus monosulfide anion	ps-
262	PS⁺	phosphorus monosulfide cation	ps+
263	AsO	Arsenic monoxide	aso
264	SO^-	sulfur monoxide anion	so-
265	S₂^-	sulfur diatomic anion	s2-
266	S₂⁺	sulfur diatomic cation	s2+
267	SeO^-	selenium monoxide anion	seo-
268	SeO⁺	selenium monoxide cation	seo+
269	SeS	Selenium monosulfide	ses
270	SeS^-	selenium monosulfide anion	ses-
271	SeS⁺	selenium monosulfide cation	ses+
272	TeO	Tellurium monoxide	teo
273	Se₂^-	selenium diatomic anion	se2-
274	Se₂⁺	selenium diatomic cation	se2+
275	Te₂	Tellurium diatomic	te2
276	NaOH	sodium hydroxide	naoh
277	MgOH	magnesium hydroxide	mgoh
278	CaOH	Calcium monohydroxide	caoh
279	HCS	Thioformyl radical	hcs
280	HCS^-	Thioformyl anion	hcs-
281	HCS⁺	Thioformyl cation	hcs+
282	HNO^-	Nitrosyl hydride anion	hno-
283	HNS	Sulfur imide	hns
284	HNS^-	Sulfur imide anion	hns-
285	HO₂^-	Hydroperoxy anion	ho2-
286	HS₂	Thiosulfeno radical	hs2
287	HOCH	hydroxycarbene	hoch
288	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
289	CH₃O	Methoxy radical	ch3o
290	CH₃S	thiomethoxy	ch3s
291	NH₃O	Ammonia Oxide	nh3o
292	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
293	CH₃SeH	Methane selenol	ch3seh
294	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
295	H₂ONH₃	Water Ammonia Dimer	h2onh3
296	LiCl^-	lithium chloride anion	licl-
297	LiCl⁺	lithium chloride cation	licl+
298	NaF^-	sodium fluoride anion	naf-
299	KF	Potassium Fluoride	kf
300	NaCl^-	sodium chloride anion	nacl-
301	NaCl⁺	sodium chloride cation	nacl+
302	KCl	Potassium Chloride	kcl
303	CuF	Copper monofluoride	cuf
304	LiBr^-	lithium bromide anion	libr-
305	LiBr⁺	lithium bromide cation	libr+
306	CuCl	Copper monochloride	cucl
307	NaBr	Sodium Bromide	nabr
308	NaBr^-	sodium bromide anion	nabr-
309	NaBr⁺	sodium bromide cation	nabr+
310	KBr	Potassium Bromide	kbr
311	LiI	Lithium Iodide	lii
312	NaI	Sodium Iodide	nai
313	KI	Potassium Iodide	ki
314	LiF^-	lithium fluoride anion	lif-
315	BeF	Beryllium monofluoride	bef
316	BeF^-	Beryllium monofluoride anion	bef-
317	BeF⁺	Beryllium monofluoride cation	bef+
318	BeCl	beryllium monochloride	becl
319	MgF	Magnesium monofluoride	mgf
320	MgF^-	magnesium fluoride anion	mgf-
321	CaF	Calcium monofluoride	caf
322	MgCl	magnesium monochloride	mgcl
323	MgCl^-	magnesium monochloride anion	mgcl-
324	MgCl⁺	magnesium monochloride cation	mgcl+
325	CaCl	calcium monochloride	cacl
326	ZnF^-	Zinc monofluoride anion	znf-
327	ZnF⁺	Zinc monofluoride cation	znf+
328	ZnCl	Zinc monochloride	zncl
329	BeCl^-	beryllium monochloride anion	becl-
330	BeCl⁺	beryllium monochloride cation	becl+
331	BF^-	Boron monofluoride anion	bf-
332	BF⁺	Boron monofluoride cation	bf+
333	AlF^-	Aluminum monofluoride anion	alf-
334	AlF⁺	Aluminum monofluoride cation	alf+
335	BCl	boron monochloride	bcl
336	BCl^-	boron monochloride anion	bcl-
337	BCl⁺	boron monochloride cation	bcl+
338	AlCl^-	aluminum monochloride anion	alcl-
339	AlCl⁺	aluminum monochloride cation	alcl+
340	BBr	Boron monobromide	bbr
341	AlI	Aluminum monoiodide	ali
342	CF^-	carbon monofluoride anion	cf-
343	CF⁺	carbon monofluoride cation	cf+
344	CCl	carbon monochloride	ccl
345	CCl^-	carbon monochloride anion	ccl-
346	CCl⁺	carbon monochloride cation	ccl+
347	SiF^-	silicon monofluoride anion	sif-
348	SiCl^-	silicon monochloride anion	sicl-
349	SiCl⁺	silicon monochloride cation	sicl+
350	NF	nitrogen fluoride	nf
351	NF^-	nitrogen monofluorine anion	nf-
352	NF⁺	nitrogen monofluoirde cation	nf+
353	NCl^-	nitrogen monochloride anion	ncl-
354	NCl⁺	nitrogen monochloride cation	ncl+
355	PF	phosphorus monofluoride	pf
356	PF^-	phosphorus monofluoride anion	pf-
357	PF⁺	phosphorus monofluoride cation	pf+
358	PCl	phosphorus chloride	pcl
359	PCl^-	phosphorus monochloride anion	pcl-
360	PCl⁺	phosphorus monochloride cation	pcl+
361	NBr	nitrogen monobromide	nbr
362	SbF	Antimony monofluoride	sbf
363	SbCl	Antimony monochloride	sbcl
364	FO^-	flourine oxide anion	fo-
365	FO⁺	fluorine monoxide cation	fo+
366	ClO^-	chlorine monoxide anion	clo-
367	SF^-	sulfur monofluoride anion	sf-
368	SCl^-	sulfur monochloride anion	scl-
369	BrO^-	Bromine monoxide anion	bro-
370	IO	Iodine monoxide	io
371	ClF^-	clorine monofluoride anion	clf-
372	BrF^-	bromine fluoride anion	brf-
373	BrF⁺	bromine fluoride cation	brf+
374	BrCl^-	bromine chloride anion	brcl-
375	BrCl⁺	bromine chloride cation	brcl+
376	IF	Iodine monofluoride	if
377	ICl	Iodine monochloride	icl
378	IBr	Iodine monobromide	ibr
379	I₂	Iodine diatomic	i2
380	I₂⁺	Iodine diatomic cation	i2+
381	HCCl	Chloromethylene	hccl
382	CHBr	bromomethylene	chbr
383	DOCl	Hypochlorous acid-d	docl
384	HOBr	Hypobromous acid	hobr
385	HOBr⁺	Hypobromous acid cation	hobr+
386	HOI	Hypoiodous acid	hoi
387	FHF	Hydrogen difluoride	fhf
388	FHF^-	Hydrogen difluoride anion	fhf-
389	NH₂F	monofluoroamine	nh2f
390	H₂F₂	Hydrogen fluoride dimer	h2f2
391	CD₃F	methylfluoride-d3	cd3f
392	CD₃Cl	methyl chloride d3	cd3cl
393	CH₃I	methyl iodide	ch3i
394	SiH₃I	Silyl Iodide	sih3i
395	Ne₂	Neon diatomic	ne2
396	C₃⁺	carbon trimer cation	c3+
397	C₃H₃	Propargyl radical	propargyl
398	C₃H₃^-	Propargyl anion	c3h3-
399	C₃H₃⁺	cyclopropenyl cation	cpr+
400	C₃H₃⁺	Propargyl cation	c3h3+
401	C₃H₅⁺	Allyl cation	allyl+
402	CH₃CHCH	1-propenyl radical	ch3chch
403	Zn(CH₃)₂	dimethyl zinc	dmz
404	SiH₂(CH₃)₂	dimethylsilane	dms
405	CuCN	Copper cyanide	cucn
406	N₃^-	azide anion	n3-
407	HCNN	diazomethyl radical	hcnn
408	CH₂N₂	diazirine	ch2n2
409	CH₂NN	diazomethane	ch2nn
410	CH₃CN⁺	Acetonitrile cation	ch3cn+
411	CH₃NC	methyl isocyanide	ch3nc
412	CH₃CHN	methylmethaniminyl radical	ch3chn
413	NHCHNH₂	aminomethanimine	cn2h4
414	C₂H₅N	Aziridine	c2h5n
415	CH₂CHNH₂	aminoethene	aminoethene
416	CH₂NCH₃	N-methylmethanimine	nmm
417	CH₃CHNH	ethanimine	ethanimine
418	NH₂BHNH₂	diaminoborane	nh2bhnh2
419	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
420	CH₃NHCH₃	Dimethylamine	ch3nhch3
421	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
422	Li₂O⁺	dilithium oxide cation	li2o+
423	CNO^-	fulminate	cno-
424	NCO^-	cyanate	nco-
425	SCN	thiocyanato radical	scn
426	SCN^-	thiocyanide anion	scn-
427	BO₂	Boron dioxide	bo2
428	BO₂^-	Boron dioxide anion	bo2-
429	BO₂⁺	Boron dioxide cation	bo2+
430	N₂O⁺	Nitrous oxide cation	n2o+
431	NNS	Nitrogen sulfide	nns
432	PPO	Phosphorus oxide phosphide	ppo
433	CO₂^-	Carbon dioxide anion	co2-
434	CO₂⁺	Carbon dioxide cation	co2+
435	OCS⁺	Carbonyl sulfide cation	cos+
436	SiO₂	silicon dioxide	sio2
437	CS₂^-	Carbon disulfide anion	cs2-
438	CS₂⁺	Carbon disulfide cation	cs2+
439	GeS₂	Germanium disulfide	ges2
440	SCTe	Carbon sulfide Telluride	scte
441	NO₂^-	Nitrogen dioxide anion	no2-
442	PO₂	Phosphorus dioxide	po2
443	PO₂^-	Phosphorus dioxide anion	po2-
444	PO₂⁺	Phosphorus dioxide cation	po2+
445	AsO₂	Aresenic dioxide	aso2
446	O₃^-	Ozone anion	o3-
447	O₃⁺	Ozone cation	o3+
448	SO₂^-	Sulfur dioxide anion	so2-
449	SO₂⁺	Sulfur dioxide cation	so2+
450	S₃^-	Sulfur trimer anion	s3-
451	TeO₂	Tellurium Dioxide	teo2
452	CS₂H⁺	Carbon disulfide, protonated	cs2h+
453	HNCO	Isocyanic acid	hnco
454	HOCN	cyanic acid	hocn
455	HCO₂^-	formate anion	hco2-
456	HNNO	nitrosoazane	hnno
457	HCOO	formate neutral radical	hcoo
458	HOCO⁺	Hydrocarboxyl cation	hoco+
459	HNO₂	Nitrous acid	hno2
460	HNO₂⁺	nitrous acid cation	hno2+
461	CH₂CO⁺	Ketene cation	ch2co+
462	HCCOH	ethynol	hccoh
463	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
464	CH₂O₂	Dioxirane	diox
465	H₂O₃	Hydrogen trioxide	h2o3
466	NaOCH₃	Sodium methoxide	naoch3
467	CH₂CHO	Vinyloxy radical	ch2cho
468	CH₃CO	Acetyl radical	ch3co
469	CH₃CO^-	Acetyl anion	ch3co-
470	CH₃CO⁺	acetyl cation	ch3co+
471	CHONH₂	formamide	formamide
472	CH₂OOH	CH2OOH radical	ch2ooh
473	CH₃OO	methylperoxy radical	ch3oo
474	CH₃OO^-	methylperoxy anion	ch3oo-
475	CH₃OO⁺	methylperoxy cation	ch3oo+
476	CH₂CHOH	ethenol	ch2choh
477	H₂CONH₂⁺	protonated formamide	h2conh2+
478	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
479	CH₂(OH)₂	methanediol	ch2o2h2
480	CH₃OOH	Methyl peroxide	ch3ooh
481	H₂OH₂CO	water formaldehyde dimer	h2oh2co
482	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
483	CH₃CH₂O	Ethoxy radical	ethoxy
484	CH₃OCH₂	methoxymethyl radical	ch3och2
485	CH₃OHH₂O	methanol water dimer	ch3ohh2o
486	H₂OCH₃OH	water methanol dimer	h2och3oh
487	ZnF₂	Zinc difluoride	znf2
488	FCN	Cyanogen fluoride	fcn
489	ClCN	chlorocyanogen	clcn
490	ICN	Cyanogen iodide	icn
491	BeF₂	Beryllium fluoride	bef2
492	MgF₂	Magnesium fluoride	mgf2
493	BeCl₂	Beryllium chloride	becl2
494	MgCl₂	Magnesium dichloride	mgcl2
495	CaCl₂	Calcium Chloride	cacl2
496	ZnCl₂	Zinc dichloride	zncl2
497	CaF₂	Calcium difluoride	caf2
498	BrNO	Nitrosyl bromide	brno
499	INO	Nitrosyl iodide	ino
500	CF₂^-	Difluoromethylene anion	cf2-
501	CF₂⁺	Difluoromethylene cation	cf2+
502	CCl₂	dichloromethylene	ccl2
503	CCl₂^-	dichloromethylene anion	ccl2-
504	CCl₂⁺	dichloromethylene cation	ccl2+
505	SiCl₂	Dichlorosilylene	sicl2
506	GeF₂	Germanium difluoride	gef2
507	FOO	Dioxygen monofluoride radical	foo
508	ClOO	chloroperoxy radical	cloo
509	ClOO⁺	chloroperoxy cation	cloo+
510	OClO⁺	Chlorine dioxide cation	oclo+
511	ClS₂	Sulfur chloride	cls2
512	NF₂	Difluoroamino radical	nf2
513	NF₂⁺	Difluoroamino cation	nf2+
514	F₂O	Difluorine monoxide	f2o
515	SF₂^-	sulfur difluoride anion	sf2-
516	SF₂⁺	sulfur difluoride cation	sf2+
517	Cl₂O	Dichlorine monoxide	cl2o
518	BrOCl	Bromine hypochlorite	brocl
519	BrOBr	Bromine oxide	brobr
520	F₃^-	trifluoride anion	f3-
521	Cl₃^-	trichloride anion	cl3-
522	I₃^-	triiodide	i3-
523	HCCF⁺	fluoroacetylene cation	hccf+
524	HFCO	formyl fluoride	hfco
525	COHCl	Formyl chloride	cohcl
526	COHBr	Formyl bromide	cohbr
527	BHF₂	Difluoroborane	bhf2
528	BHCl₂	Borane, dichloro-	bhcl2
529	HOClO	Chlorous acid	hoclo
530	CH₂FCl	fluorochloromethane	ch2fcl
531	CH₂FI	fluoroiodomethane	ch2fi
532	CH₂ClI	chloroiodomethane	ch2cli
533	CH₂BrI	bromoiodomethane	ch2bri
534	CH₂I₂	Diiodomethane	ch2i2
535	CH₂CHF⁺	fluoroethene cation	ch2chf+
536	C₂H₃Cl	Ethene, chloro-	ch2chcl
537	C₂H₃Br	vinyl bromide	c2h3br
538	C₂H₃I	Vinyl iodide	c2h3i
539	CH₃OCl	methyl hypochlorite	ch3ocl
540	C₂H₅F	fluoroethane	c2h5f
541	CH₃CH₂Cl	Ethyl chloride	c2h5cl
542	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
543	C₂H₅I	Ethyl iodide	c2h5i
544	KrF₂	Krypton difluoride	krf2
545	XeF₂	Xenon difluoride	xef2
546	C₄⁺	Carbon tetramer cation	c4+
547	C₂H₃CCH	1-Buten-3-yne	c2h3cch
548	C₄H₄	cyclobutadiene	cbd
549	H₂CCCCH₂	Butatriene	h2cccch2
550	C₄H₆	Cyclobutene	c822355
551	C₄H₆	Methylenecyclopropane	c6142730
552	CH₂CCHCH₃	1,2-Butadiene	butad12
553	CH₂CHCHCH₂	1,3-Butadiene	c106990
554	CH₃CCCH₃	2-Butyne	c503173
555	CH₃CHCHCH₂	methylallyl radical	c4h7
556	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
557	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
558	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
559	B(CH₃)₃	trimethylborane	bme3
560	Al(CH₃)₃	trimethyl aluminum	tma
561	C(CH₃)₃	Tert-butyl radical	tbutyl
562	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
563	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
564	CH₃CH(CH₃)CH₃	Isobutane	isobutane
565	SiH(CH₃)₃	trimethylsilane	trimsi
566	C₂N₂⁺	Cyanogen cation	c2n2+
567	P₄	Phosphorus tetramer	p4
568	HCCCN	Cyanoacetylene	hcccn
569	C₃H₃N	acrylonitrile	ch2chcn
570	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
571	CH₅N₃	Guanidine	guanidine
572	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
573	CH₆N₃⁺	guanidinium	ch6n3+
574	C₃H₇N	Cyclopropylamine	cpram
575	C₃H₇N	Azetidine	azet
576	C₂H₈N₂	Ethylenediamine	ethdiam
577	CH₃NHNHCH₃	dimethyl hydrazine	dmh
578	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
579	N(CH₃)₃	Trimethylamine	trimeam
580	As(CH₃)₃	trimethyl arsine	tmas
581	Li₂O₂	dilithium dioxide	li2o2
582	Na₂O₂	disodium dioxide	na2o2
583	B₂O₂	Diboron dioxide	b2o2
584	CO₃	Carbon trioxide	co3
585	CO₃^--	carbonate	co3--
586	NO₃	Nitrogen trioxide	no3
587	NO₃⁺	nitrogen trioxide cation	no3+
588	SO₃^-	Sulfur trioxide anion	so3-
589	SO₃⁺	Sulfur trioxide cation	so3+
590	SeO₃	selenium trioxide	seo3
591	TeO₃	Tellurium trioxide	teo3
592	HCO₃^-	bicarbonate anion	hco3-
593	HSO₃	Hydroxysulfonyl radical	hso3
594	C₂H₂CO	cyclopropenone	c2h2co
595	HCCCHO	2-propynal	hcccho
596	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
597	H₂CO₃	Carbonic acid	h2co3
598	H₂CS₃	thiocarbonic acid	h2cs3
599	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
600	CH₃COO^-	acetate anion	ch3coo-
601	CH₃ONO	Methyl nitrite	ch3ono
602	H₃BO₃	Boric acid	h3bo3
603	H₃CO₃⁺	carbonic acid, protonated	h3co3+
604	C₃H₄O	2-Propyn-1-ol	c107197
605	C₃H₄O	allenol	c9000071
606	C₃H₄O	Cyclopropanone	cpone
607	C₃H₄O	Methylketene	c6004440
608	NH₂CONH₂⁺	Urea cation	urea+
609	NH₂CSNH₂	Thiourea	thiourea
610	C₂H₄O₂	1,3-dioxetane	c2h4o2
611	CH₃COOH	Acetic acid	ch3cooh
612	CH₃OCHO	methyl formate	ch3ocho
613	CHOCH₂OH	hydroxy acetaldehyde	haa
614	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
615	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
616	HCOOHH₂O	Formic acid water dimer	hcoohh2o
617	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
618	CH₃CONH₂	Acetamide	acetamide
619	C₂H₅OO	ethylperoxy radical	c2h5oo
620	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
621	C₃H₆O	Propylene oxide	prox
622	CH₃COCH₃^-	acetone anion	ch3coch3-
623	C₃H₆S	Thietane	thietane
624	C₃H₆S	Thiirane, methyl-	methiirane
625	CH₃CSCH₃	Thioacetone	ch3csch3
626	C₂H₆O₂	1,2-Ethanediol	ethdiol
627	CH₃OOCH₃	dimethylperoxide	dmp
628	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
629	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
630	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
631	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
632	C₃H₇SH	1-Propanethiol	prsh
633	CH₃CHSHCH₃	2-Propanethiol	isoprsh
634	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
635	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
636	Na₂F₂	Sodium Fluoride Dimer	na2f2
637	Na₂Cl₂	Disodium dichloride	na2cl2
638	C₂F₂	difluoroacetylene	c2f2
639	C₂Cl₂	dichloroacetylene	c2cl2
640	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
641	ClNO₂	Nitryl chloride	clno2
642	BrONO	Bromine nitrite	brono
643	N₂F₂	(Z)-Difluorodiazene	n2f2_z
644	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
645	COFCl	Carbonic chloride fluoride	cofcl
646	CCl₂O	Phosgene	cl2co
647	Cl₂CS	Thiophosgene	cl2cs
648	COBr₂	Carbonic dibromide	cobr2
649	BF₃^-	Borane, trifluoro- anion	bf3-
650	AlF₂Cl	Aluminum chloride difluoride	alclf2
651	AlFCl₂	Aluminum dichloride fluoride	alcl2f
652	AlCl₃	Aluminum trichloride	alcl3
653	BBr₃	Boron tribromide	bbr3
654	AlBr₃	Aluminum Bromide	albr3
655	ClO₃	Chlorine trioxide	clo3
656	ClO₃^-	chlorate anion	clo3-
657	BrO₃^-	Bromate anion	bro3-
658	CF₃	Trifluoromethyl radical	cf3
659	CCl₃	Trichloromethyl radical	ccl3
660	CCl₃^-	Trichloromethyl anion	ccl3-
661	CCl₃⁺	Trichloromethyl cation	ccl3+
662	SiCl₃	trichlorosilyl radical	sicl3
663	SiCl₃⁺	trichlorosilyl cation	sicl3+
664	FOOF	Perfluoroperoxide	foof
665	F₂SO	Thionyl Fluoride	f2so
666	FSSF	Difluorodisulfane	fssf
667	S₂F₂	Thio-thionyl fluoride	s2f2
668	SOCl₂	thionyl chloride	socl2
669	SeOCl₂	selenium oxychloride	seocl2
670	NF₃^-	Nitrogen trifluoride anion	nf3-
671	NF₃⁺	Nitrogen trifluoride cation	nf3+
672	PF₃	Phosphorus trifluoride	pf3
673	AsF₃	Arsenic trifluoride	asf3
674	PCl₃	Phosphorus trichloride	pcl3
675	SbF₃	Antimony Trifluoride	sbf3
676	SbCl₃	Antimony Trichloride	sbcl3
677	PBr₃	Phosphorus tribromide	pbr3
678	AsBr₃	Arsenic tribromide	asbr3
679	NI₃	Nitrogen triiodide	ni3
680	PI₃	Phosphorus triiodide	pi3
681	ClSSCl	Disulfur dichloride	s2cl2
682	SF₃	Sulfur trifluoride	sf3
683	BrF₃	Bromine trifluoride	brf3
684	IF₃	iodone trifluoride	if3
685	CHF₂Cl	difluorochloromethane	chf2cl
686	CHFCl₂	fluorodichloromethane	chfcl2
687	CDCl₃	trichloromethane-d	cdcl3
688	SiHCl₃	Trichlorosilane	sihcl3
689	CHF₂I	difluoroiodomethane	chf2i
690	CHFClI	fluorochloroiodomethane	chfcli
691	CHCl₂I	dichloroiodomethane	chcl2i
692	CHClBr₂	Methane, dibromochloro-	chclbr2
693	CHBr₃	bromoform	chbr3
694	CHI₃	Iodoform	chi3
695	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
696	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
697	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
698	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
699	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
700	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
701	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
702	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
703	CH₃COF	Acetyl fluoride	ch3cof
704	CH₂ClCHO	chloroacetaldehyde	ch2clcho
705	CH₃COCl	Acetyl Chloride	ch3cocl
706	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
707	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
708	CH₂CFCH₃	2-fluoropropene	2fpro
709	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
710	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
711	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
712	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
713	CH₃CH₂CH₂Br	n-propyl bromide	prbr
714	CH₃CHBrCH₃	i-propyl bromide	iprbr
715	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
716	C₅H₅	cyclopentadienyl radical	c5h5
717	C₅H₅^-	cylopentadienyl anion	c5h5-
718	C₅H₆	1,3-Cyclopentadiene	c542927
719	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
720	C₅H₆	3-Penten-1-yne, (E)-	c2004695
721	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
722	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
723	C₅H₆	Cyclopropylacetylene	c6746947
724	C₅H₇	1,3-pentadienyl radical	pdyl
725	C₅H₇	cyclopentenyl radical	cpyl
726	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
727	C₅H₈	1,2-Pentadiene	c591957
728	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
729	C₅H₈	1,3-Pentadiene, (E)-	c2004708
730	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
731	C₅H₈	1,4-Pentadiene	c591935
732	C₅H₈	1-pentyne	a1pentyne
733	C₅H₈	2,3-Pentadiene	c591968
734	C₅H₈	Cyclobutane, methylene-	c1120565
735	C₅H₈	Cyclopentene	c142290
736	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
737	C₅H₁₀	1-Butene, 2-methyl-	c563462
738	C₅H₁₀	2-Butene, 2-methyl-	c513359
739	C₅H₁₀	2-Pentene, (E)-	c646048
740	C₅H₁₀	2-Pentene, (Z)-	c627203
741	C₅H₁₀	Cyclopentane	c287923
742	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
743	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
744	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
745	C₅H₁₂	Butane, 2-methyl-	buta2
746	C₅H₁₂	Pentane	pentane
747	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
748	Si(CH₃)₄	tetramethylsilane	tms
749	N₂O₃	Dinitrogen trioxide	n2o3
750	C₃H₂N₂	Malononitrile	c3h2n2
751	C₂H₃N₃	1H-1,2,4-Triazole	c288880
752	C₃H₄N₂	1H-Pyrazole	1hpyraz
753	C₄H₅N	(E)-2-Butenenitrile	c627269
754	C₄H₅N	(Z)-2-Butenenitrile	c1190767
755	C₄H₅N	2H-pyrrole	pyrrole2
756	C₄H₅N	3H-pyrrole	pyrrole3
757	C₄H₅N	Cyclopropanecarbonitrile	c5500210
758	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
759	C₃H₆N₂	3-Aminopropionitrile	c151188
760	C₅H₈	Bicyclo[2.1.0]pentane	c185944
761	C₅H₈	Spiropentane	c157404
762	C₄H₉N	Cyclobutylamine	cbam
763	C₄H₉N	Pyrrolidine	pyrrolidine
764	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
765	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
766	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
767	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
768	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
769	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
770	C₃O₂⁺	Carbon suboxide cation	c3o2+
771	CaCO₃	Calcium Carbonate	caco3
772	PO₄^---	phosphate	po4---
773	SO₄^--	sulfate	so4--
774	HOONO₂	peroxy nitric acid	hoono2
775	HSO₄^-	bisulfate anion	hso4-
776	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
777	C₃H₂O₂	Propiolic acid	c3h2o2
778	CHOCOOH	oxo acetic acid	oaa
779	H₂SO₄	Sulfuric acid	h2so4
780	H₂SeO₄	Selenic acid	h2seo4
781	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
782	CH₃NO₃	Methyl nitrate	ch3no3
783	H₃PO₄	Phosphoric Acid	h3po4
784	C₄H₄O⁺	Furan cation	furan+
785	C₄H₄S	Thiophene	furans
786	C₃H₄O₂	β–Propiolactone	beta
787	C₃H₄O₂	2-Propenoic acid	propenoic2
788	C₃H₄O₂	Methyl glyoxal	megly
789	C₃H₄O₂	propanedial	propanedial
790	C₃H₄O₂	propenalol	propenalol
791	HOCHCCHOH	allenediol	aldiol
792	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
793	C₂H₄O₃	trioxolane124	triox
794	HOCH₂COOH	Hydroxyacetic acid	hac
795	CH₂CHCONH₂	Acrylamide	c79061
796	CH₅N₃S	Hydrazinecarbothioamide	c79196
797	H₂NCH₂COOH	Glycine	glycine
798	C₄H₆O	cis-2-butenal	butenal2c
799	C₄H₆O	Cyclobutanone	cbutone
800	C₄H₆O	Furan, 2,3-dihydro-	furan23h
801	C₄H₆O	Furan, 2,5-dihydro-	furan25h
802	CH₂CHOCHCH₂	Vinyl ether	vinylether
803	CHOCHCHCH₃	2-Butenal	butenal2
804	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
805	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
806	C₂H₆N₂O	Urea, methyl-	c598505
807	C₃H₆O₂	1,3-Dioxolane	dioxolane
808	CH₃CH₂COOH	Propanoic Acid	propanoic
809	CH₃COOCH₃	methyl acetate	aame
810	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
811	C₃H₇NO	dimethylformamide	dmf
812	C₃H₇NO	Propanamide	propanam
813	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
814	C₄H₈O	Cyclobutanol	c2919235
815	C₄H₈O	Furan, tetrahydro-	thf
816	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
817	CH₃COCH₂CH₃	2-Butanone	buta2one
818	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
819	CHOCH₂CH₂CH₃	Butanal	butanal
820	C₃H₈O₂	1,3-Propanediol	c504632
821	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
822	C₃H₈O₂	Methane, dimethoxy-	c109875
823	C₃H₈O₂	Propylene glycol	c57556
824	C₃H₈S₂	1,3-Propanedithiol	c109808
825	C₄H₁₀O	1-Butanol	butanol1
826	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
827	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
828	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
829	C₄H₁₀O	Propane, 2-methoxy-	c598538
830	C₄H₁₀O⁺	1-Butanol cation	butanol1+
831	C₂H₅SC₂H₅	Diethyl sulfide	etset
832	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
833	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
834	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
835	FNO₃	Fluorine nitrate	fno3
836	ClONO₂	Chlorine nitrate	clono2
837	TiCl₄	Titanium tetrachloride	ticl4
838	ClO₄^-	perchlorate anion	clo4-
839	BF₄^-	tetrafluoroboron anion	bf4-
840	ClFO₃	Perchloryl fluoride	clfo3
841	SO₂F₂	Sulfuryl fluoride	so2f2
842	SO₂Cl₂	Sulfuryl chloride	so2cl2
843	F₃NO	Nitrogen trifluoride oxide	f3no
844	F₃PO	Phosphoryl fluoride	pf3o
845	Cl₃PO	Phosphoryl chloride	pcl3o
846	CF₄	Carbon tetrafluoride	cf4
847	SiF₄	Silicon tetrafluoride	sif4
848	CFCl₃	Trichloromonofluoromethane	cfcl3
849	CCl₄⁺	Carbon tetrachloride cation	ccl4+
850	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
851	SiCl₄	Silane, tetrachloro-	sicl4
852	CF₃I	trifluoroiodomethane	cf3i
853	CBrCl₃	Methane, bromotrichloro-	cbrcl3
854	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
855	GeCl₄	Germanium Tetrachloride	gecl4
856	CCl₃I	trichloroiodomethane	ccl3i
857	CFClBrI	fluorochlorobromoiodomethane	cfclbri
858	CF₂I₂	difluorodiiodomethane	cf2i2
859	CCl₂I₂	dichlorodiiodomethane	ccl2i2
860	CBr₃I	tribromoiododmethane	cbr3i
861	CI₄	tetraiodomethane	ci4
862	SiI₄	silicon tetraiodide	sii4
863	C₂HF₃	Trifluoroethylene	c2hf3
864	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
865	CHClCCl₂	Trichloroethylene	chclccl2
866	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
867	HClO₄	perchloric acid	hclo4
868	HSO₃F	Fluorosulfonic acid	hso3f
869	CF₃OH	trifluoromethanol	cf3oh
870	CHClCCHCl	1,3-dichloroallene	chclcchcl
871	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
872	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
873	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
874	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
875	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
876	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
877	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
878	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
879	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
880	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
881	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
882	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
883	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
884	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
885	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
886	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
887	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
888	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
889	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
890	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
891	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
892	C₄H₉F	1-fluorobutane	butaf1
893	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
894	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
895	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
896	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
897	XeF₄	Xenon tetrafluoride	xef4
898	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
899	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
900	C₆H₄	Benzyne	benzyne
901	C₆H₅	phenyl	phenyl
902	C₆H₅^-	phenyl anion	phenyl-
903	C₆H₆	2,4-Hexadiyne	hexadiyne
904	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
905	C₆H₆	Trimethylenecycopropane	tmcp
906	C₆H₆⁺	Benzene cation	c6h6+
907	C₆H₈	(E)-hexa-1,3,5-triene	c821078
908	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
909	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
910	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
911	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
912	C₆H₈	3-Methylenecyclopentene	c930267
913	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
914	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
915	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
916	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
917	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
918	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
919	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
920	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
921	C₆H₁₀	1-Hexyne	hexyne1
922	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
923	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
924	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
925	C₆H₁₀	2-Hexyne	c764352
926	C₆H₁₀	cyclohexene	cyclohexene
927	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
928	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
929	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
930	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
931	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
932	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
933	C₆H₁₂	(E)-2-Hexene	e2hexene
934	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
935	C₆H₁₂	(E)-hex-3-ene	e3hexene
936	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
937	C₆H₁₂	(Z)-hex-2-ene	z2hexene
938	C₆H₁₂	(Z)-hex-3-ene	z3hexene
939	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
940	C₆H₁₂	3-methylenepentane	c760214
941	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
942	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
943	C₆H₁₂	Cyclohexane	cyclohexane
944	C₆H₁₂	Cyclopentane, methyl-	c96377
945	C₆H₁₂	Ethylcyclobutane	c4806615
946	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
947	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
948	C₆H₁₄	Hexane	hexane
949	C₆H₁₄	Pentane, 2-methyl-	penta2
950	C₆H₁₄	Pentane, 3-methyl-	penta3
951	C₄N₂	2-Butynedinitrile	c4n2
952	C₂H₂N₄	sym-tetrazine	ttz
953	C₃H₃N₃	1,3,5-Triazine	triazine135
954	CH₃N₅	5-Aminotetrazole	c4418615
955	C₄H₄N₂	1,3-Diazine	diazine13
956	C₄H₄N₂	Pyrazine	pyrazine
957	C₄H₄N₂	Pyridazine	pyridazine
958	C₄H₄N₂	Succinonitrile	c110612
959	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
960	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
961	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
962	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
963	C₅H₅N	E-2,4-pentadienenitrile	bdcn
964	C₅H₅N	Pyridine	pyridine
965	B₃N₃H₆	borazine	borazine
966	C₆H₆	Fulvene	fulvene
967	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
968	C₅H₇N	(E)-2-Pentenenitrile	c26294984
969	C₅H₇N	(E)-3-Pentenenitrile	c16529661
970	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
971	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
972	C₅H₇N	Cyclobutanecarbonitrile	c4426113
973	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
974	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
975	C₅H₉N	Pentanenitrile	c110598
976	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
977	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
978	C₅H₁₁N	Cyclopentanamine	cypentam
979	C₅H₁₁N	Piperidine	piper
980	C₄H₁₂N₂	1,2-Butanediamine	c4426486
981	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
982	Li₂CO₃	Lithium Carbonate	li2co3
983	Na₂CO₃	Sodium Carbonate	na2co3
984	C₂O₄^--	oxalate anion	c2o4
985	C₂H₃NO₃	Oxamic acid	oxamic
986	C₄H₄O₂	2(5H)-Furanone	furanone
987	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
988	C₂H₄N₂O₂	Oxalamide	oxalamide
989	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
990	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
991	C₄H₅NO	3-Methylisoxazole	isox3m
992	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
993	C₄H₅NS	4-Methylthiazole	c693958
994	C₅H₆O	2-methylfuran	furan2m
995	C₅H₆O	3-Methylfuran	furan3m
996	C₅H₆S	Thiophene, 2-methyl-	c554143
997	C₅H₆S	Thiophene, 3-methyl-	c616444
998	C₄H₆O₂	2,3-Butanedione	c431038
999	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1000	C₄H₆O₂	Crotonic Acid	crot
1001	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1002	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1003	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1004	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1005	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1006	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1007	C₄H₆OS	Vinyl sulfoxide	c1115157
1008	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1009	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1010	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1011	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1012	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1013	C₄H₇NO	2-Pyrrolidinone	c616455
1014	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1015	C₄H₇NO	Methacrylamide	c79390
1016	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1017	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1018	C₃H₇ONO	Propyl nitrite	prono
1019	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1020	CH₃CH(NH₂)COOH	Alanine	alanine
1021	CH₃NHCH₂COOH	Sarcosine	sarcosine
1022	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1023	NH₂COOC₂H₅	Urethane	urethane
1024	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1025	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1026	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1027	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1028	C₄H₈O₂	1,3-Dioxane	dioxan13
1029	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1030	C₄H₈O₂	1,4-Dioxane	dioxan14
1031	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1032	C₄H₈OS	s-Ethyl thioacetate	c625605
1033	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1034	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1035	C₄H₉NO	Butanamide	c541355
1036	C₄H₉NO	Propanamide, 2-methyl-	c563837
1037	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1038	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1039	C₅H₁₀O	2-Pentanone	mpk
1040	C₅H₁₀O	Cyclopentanol	c96413
1041	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1042	C₅H₁₀O	Pentanal	pal
1043	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1044	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1045	C₅H₁₀S	Cyclopentanethiol	c1679078
1046	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1047	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1048	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1049	C₄H₁₀O₂	1,3-Butanediol	budiol13
1050	C₄H₁₀O₂	1,4-Butanediol	budiol14
1051	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1052	C₄H₁₀OS	Diethyl sulfoxide	c70291
1053	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1054	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1055	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1056	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1057	C₅H₁₂O	1-Pentanol	pentanol1
1058	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1059	C₅H₁₂O	2-Pentanol	peol2
1060	C₅H₁₂O	3-Pentanol	pentan3ol
1061	C₅H₁₂O	Butane, 1-methoxy-	meobu
1062	C₅H₁₂O	Propane, 1-ethoxy-	proet
1063	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1064	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1065	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1066	C₅H₁₂S	1-Pentanethiol	c110667
1067	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1068	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1069	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1070	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1071	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1072	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1073	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1074	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1075	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1076	B₂F₄	Diboron tetrafluoride	b2f4
1077	C₂F₄	Tetrafluoroethylene	c2f4
1078	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1079	C₂FCl₃	fluorotrichloroethene	c2fcl3
1080	C₂Cl₄	Tetrachloroethylene	c2cl4
1081	AsF₅	Arsenic pentafluoride	asf5
1082	PCl₅	Phosphorus pentachloride	pcl5
1083	SF₅	Sulfur pentafluoride	sf5
1084	SbCl₅	Antimony pentachloride	sbcl5
1085	BrF₅	bromine pentafluoride	brf5
1086	ClF₅	chlorinepentafluoride	clf5
1087	IF₅	pentafluoroiodine	if5
1088	CF₃CHO	trifluoroacetaldehyde	cf3cho
1089	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1090	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1091	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1092	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1093	CF₃COOH	trifluoroacetic acid	cf3cooh
1094	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1095	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1096	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1097	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1098	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1099	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1100	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1101	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1102	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1103	C₆H₅CH₂	benzyl radical	benzyl
1104	C₆H₅CH₃	toluene	toluene
1105	C₇H₈	cycloheptatriene	cht
1106	C₇H₈	Norbornadiene	norbor
1107	C₇H₈	Quadricyclane	qucy
1108	C₇H₁₂	Norbornane	nor
1109	C₇H₁₄	cycloheptane	c7h14
1110	C₇H₁₆	2-methylhexane	2mhex
1111	C₇H₁₆	3-methylhexane	hex3m
1112	C₇H₁₆	heptane	heptane
1113	C₆H₇N	2-Methylpyridine	mp
1114	C₆H₅NH₂	aniline	aniline
1115	C₆H₁₃N	2-Methylpiperidine	pip2m
1116	C₆H₁₃N	cyclohexanamine	cham
1117	C₆H₁₅N	triethylamine	tea
1118	N₂O₅	Dinitrogen pentoxide	n2o5
1119	C₄H₂O₃	Maleic Anhydride	malan
1120	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1121	C₆H₅O	phenoxy radical	phenoxy
1122	C₅H₅NO	2(1H)-Pyridinone	c72762006
1123	C₅H₅NO	2(3H)-Pyridinone	c9000048
1124	C₅H₅NO	2(5H)-Pyridinone	c9000037
1125	C₅H₅NO	2-Pyridinol	c109104
1126	C₅H₅NO	3(2H)-Pyridinone	c9000004
1127	C₅H₅NO	3(4H)-Pyridinone	c9000026
1128	C₅H₅NO	3(6H)-Pyridinone	c9000015
1129	C₅H₅NO	3-Pyridinol	c109002
1130	C₅H₅NO	4(1H)-Pryidinone	c9000060
1131	C₅H₅NO	4(3H)-Pryidinone	c9000059
1132	C₅H₅NO	4-Pyridinol	c626642
1133	C₆H₅OH	phenol	phenol
1134	C₆H₆O	2,4-Cyclohexadienone	c24599573
1135	C₆H₅SH	Benzenethiol	phsh
1136	HO₂CCHNH₂CH₂OH	Serine	serine
1137	C₄H₈O₂S	Sulfolane	sulfolane
1138	CH(C₂H₃)₃	trivinyl methane	tvm
1139	C₆H₁₀O	cyclohexanone	chexo
1140	C₆H₁₂O	hexanal	c6h12o
1141	C₃H₇OC₃H₇	di-n-propyl ether	propr
1142	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1143	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1144	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1145	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1146	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1147	C₆H₅F	Fluorobenzene	bzf
1148	C₆H₅Cl	chlorobenzene	bzcl
1149	C₆H₅Br	bromobenzene	bzbr
1150	C₈H₆	Calicene	calicene
1151	C₆H₅CCH	phenylacetylene	phac
1152	C₈H₆	benzocyclobutadiene	bcbd
1153	C₈H₆	Pentalene	pentalene
1154	C₆H₅CHCH₂	Styrene	styrene
1155	C₈H₈	cyclooctatetraene	cot
1156	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1157	CH₃C₆H₄CH₃	meta-xylene	mxylene
1158	CH₃C₆H₄CH₃	paraxylene	pxylene
1159	C₈H₁₆	cyclooctane	cyclooct
1160	C₈H₁₈	Octane	c8h18
1161	C₆H₅CN	phenyl cyanide	phcn
1162	C₆H₁₂N₂	Triethylenediamine	ted
1163	C₄O₄^--	squarate dianion	c4o4--
1164	S₈	Octasulfur	s8
1165	C₆H₄O₂	parabenzoquinone	pbq
1166	C₄H₄N₂O₂	Uracil	uracil
1167	C₆H₅OCH₃	Anisole	anisole
1168	C₆H₁₂O₂	Methyl pivalate	c598981
1169	C₆H₁₂O₂	Hexanoic acid	hexa
1170	C₄F₄	tetrafluorcyclobutadiene	c4f4
1171	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1172	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1173	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1174	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1175	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1176	C₂F₆	hexafluoroethane	c2f6
1177	IF₇	Iodine heptafluoride	if7
1178	C₆H₄F₂	metadifluorobenzene	mdfb
1179	C₆H₄F₂	orthodifluorobenzene	odfb
1180	C₉H₈	Indene	indene
1181	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1182	C₉H₁₂	n-propyl benzene	prbz
1183	C₅H₄N₄	purine	purine
1184	C₈H₇N	Indole	indole
1185	C₆H₅NO₂	Nitrobenzene	c6h5no2
1186	C₆H₅COOH	benzoic acid	benzo
1187	CH₃COC₆H₅	acetophenone	acph
1188	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1189	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1190	C₁₀H₁₆	adamantane	adamantane
1191	C₆N₄	Tetracyanoethylene	tcne
1192	C₆N₄^-	tetracyanoethylene anion	tcne-
1193	C₄F₆	perfluorobutadiene	c4f6
1194	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1195	C₃F₈	perfluoropropane	c3f8
1196	Fe(CO)₅	Iron pentacarbonyl	ipc
1197	Fe(C₅H₅)₂	ferrocene	fecp2
1198	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1199	C₁₂H₈	Acenaphthylene	acenaph
1200	C₁₂H₁₀	biphenyl	biphenyl
1201	C₁₂H₁₀	Heptalene	heptalene
1202	C₆F₆	hexafluorobenzene	c6f6
1203	C₁₄H₁₀	Anthracene	anth
1204	C₁₄H₁₀	Phenanthrene	phenanthrene
1205	C₁₂H₁₀N₂	azobenzene	azobenzene
1206	C₁₆H₁₀	Pyrene	pyrene
1207	C₁₈H₁₂	Tetracene	tetracene
1208	C₂₄H₁₂	Coronene	coronene

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