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

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

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	MgH	magnesium monohydride	²Σ	C_∞v
25	ZnH⁺	Zinc, protonated
26	BeH₂⁺	Beryllium dihydride cation
27	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
28	B	Boron atom	²P	K_h
29	B	Boron atom	⁴P	K_h
30	B⁺	Boron atom cation	¹S	K_h
31	Al	Aluminum atom	²P	K_h
32	Al^-	Aluminum atom anion	³P	K_h
33	Al⁺	Aluminum atom cation	¹S	K_h
34	Ga	Gallium atom	²P
35	Ga^-	Gallium atom anion	³P	O_h
36	Ga⁺	Gallium atom cation	¹S
37	BH	Boron monohydride	¹Σ	C_∞v
38	BH	Boron monohydride	³Π	C_∞v
39	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
40	GaH	Gallium monohydride	¹Σ	C_∞v
41	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
42	BH₃⁺	boron trihydride cation	²B₂	C_2v
43	BH₃⁺	boron trihydride cation		C_2v
44	AlH₃	aluminum trihydride	¹A₁^'	D_3h
45	AlH₃^-	aluminum trihydride anion		C_3v
46	ScH₃	Scandium trihydride	¹A₁^'	D_3h
47	ScH₃	Scandium trihydride	¹A₁	C_3v
48	BH₄	borohydride	²B₂	C_2v
49	BH₄^-	borohydride anion	¹A₁	T_d
50	C	Carbon atom	³P₀	K_h
51	C	Carbon atom	³P₁	K_h
52	C^-	Carbon atom anion	²D	K_h
53	C⁺	Carbon atom cation	²P	K_h
54	Si	Silicon atom	³P	K_h
55	Si	Silicon atom	¹S	K_h
56	Si^-	Silicon atom anion	⁴S	K_h
57	Si⁺	Silicon atom cation	²P	K_h
58	Ge	Germanium atom	³P	K_h
59	Ge^-	Germanium anion	⁴S	K_h
60	Ge⁺	Germanium cation	²P	K_h
61	CH	Methylidyne	²Π_1/2	C_∞v
62	SiH	Silylidyne	²Π	C_∞v
63	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
64	GeH	germylidene	²Π	C_∞v
65	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
66	CH₂	Methylene	³B₁	C_2v
67	CH₂	Methylene	³Σ_G	D_∞h
68	CH₂^-	methylene anion	²B₁	C_2v
69	CH₂⁺	methylene cation	²A₁	C_2v
70	CH₂⁺	methylene cation	²Π	D_∞h
71	GeH₂	germylene	¹A₁	C_2v
72	CH₃^-	methyl anion	¹A₁	C_3v
73	CH₃⁺	methyl cation	¹A₁^'	D_3h
74	SiH₃	Silyl radical	²A₁	C_3v
75	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
76	GeH₃	Germyl radical	²A₁	C_3v
77	GeH₃⁺	germyl cation	¹A₁^'	D_3h
78	CH₄	Methane	¹A₁	T_d
79	CH₄^-	Methane anion	²A₁	T_d
80	CH₄^-	Methane anion	²A₁	C_3v
81	SiH₂D₂	silane-d2
82	SiH₄	Silane	¹A₁	T_d
83	GeH₄	Germane	¹A₁	T_d
84	SiH₅⁺	Silane, protonated
85	N	Nitrogen atom	⁴S	K_h
86	N	Nitrogen atom	²D	K_h
87	N⁺	Nitrogen atom cation	³P	K_h
88	P	Phosphorus atom	⁴S	K_h
89	V	Vanadium atom	⁴F	K_h
90	V⁺	Vanadium atom cation	⁵D	K_h
91	As	Arsenic atomic	⁴S	K_h
92	As^-	Arsenic anion	³P	K_h
93	As⁺	Arsenic cation	³P	K_h
94	PH	phosphorus monohydride	³Σ^-	C_∞v
95	AsH	Arsenic monohydride	³Σ	C_∞v
96	NH₂	Amino radical	²B₁	C_2v
97	NH₂⁺	Amino cation	³B₁	C_2v
98	NH₂⁺	Amino cation	¹A₁	C_2v
99	NH₃	Ammonia	¹A₁	C_3v
100	NH₃^-	Ammonia anion	²A₁	C_3v
101	NH₃⁺	ammonia cation	²A₂^"	D_3h
102	PH₃	Phosphine	¹A₁	C_3v
103	PH₃⁺	Phosphine cation	²A₁	C_3v
104	AsH₃	Arsine	¹A₁	C_3v
105	AsH₃⁺	Arsine cation	²A₁	C_3v
106	AsH₄⁺	Arsonium
107	NH₄	Ammonium radical
108	NH₄⁺	ammonium cation	¹A₁	T_d
109	PH₄	Phosphoranyl radical
110	PH₄⁺	phosphonium cation
111	O	Oxygen atom	³S	K_h
112	O⁺	Oxygen atom cation	⁴S	K_h
113	S	Sulfur atom	³P	K_h
114	S	Sulfur atom
115	S^-	Sulfur atom anion	²P	K_h
116	S⁺	Sulfur atom cation	⁴S	K_h
117	Se	Selenium atom	³P	K_h
118	Se^-	Selenium atom anion	²P	K_h
119	Se⁺	Selenium atom cation	⁴S	K_h
120	OH	Hydroxyl radical	²Π	C_∞v
121	OH^-	hydroxide anion	¹Σ	C_∞v
122	OH⁺	hydoxyl cation	³Σ	C_∞v
123	DS	Mercapto-d	²Π	C_∞v
124	HS	Mercapto radical	²Π	C_∞v
125	HS^-	mercapto anion	¹Σ	C_∞v
126	HS⁺	sulfur monohydride cation	³Σ	C_∞v
127	CrH	Chromium hydride	⁶Σ	C_∞v
128	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
129	HSe	Selenium monohydride	²Π	C_∞v
130	HSe^-	selenium monohydride anion	¹Σ	C_∞v
131	HSe⁺	selenium monohydride cation	³Σ	C_∞v
132	D₂O	Deuterium oxide	¹A₁	C_2v
133	H₂O	Water	¹A₁	C_2v
134	H₂O^-	water anion	²A₁	C_2v
135	H₂O^-	water anion	²A^'	C_s
136	H₂O⁺	water cation	²B₁	C_2v
137	HDO	Water-d1	¹A₁	C_2v
138	H₂S	Hydrogen sulfide	¹A₁	C_2v
139	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
140	H₂Se	Hydrogen selenide	¹A₁	C_2v
141	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
142	H₃O⁺	hydronium cation	¹A₁	C_3v
143	H₃S⁺	Sulfonium cation	¹A₁	C_3v
144	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
145	F	Fluorine atom	²P	K_h
146	F^-	Fluorine atom anion	¹S	K_h
147	F⁺	Fluorine atom cation	³S	K_h
148	F⁺	Fluorine atom cation	¹D	K_h
149	Cl	Chlorine atom	²P	K_h
150	Cl^-	Chlorine atom anion	¹S	K_h
151	Cl⁺	Chlorine atom cation	³P	K_h
152	Cl⁺	Chlorine atom cation	¹D	K_h
153	Br	Bromine atom	²P	K_h
154	Br^-	Bromine atom anion	¹S	K_h
155	Br⁺	Bromine atom cation	³P	K_h
156	HF	Hydrogen fluoride	¹Σ	C_∞v
157	HF^-	hydrogen fluoride anion	²Σ	C_∞v
158	HF⁺	hydrogen fluoride cation	²Π	C_∞v
159	HCl	Hydrogen chloride	¹Σ	C_∞v
160	HCl^-	hydrogen chloride anion	²Σ	C_∞v
161	HCl⁺	hydrogen chloride cation	²Π	C_∞v
162	HBr	hydrogen bromide	¹Σ	C_∞v
163	HBr^-	hydrogen bromide anion	²Σ	C_∞v
164	HBr⁺	hydrogen bromide cation	²Π	C_∞v
165	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
166	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
167	Ne	Neon atom	¹S	K_h
168	Ne	Neon atom
169	Ne⁺	Neon atom cation	²P	K_h
170	Ar	Argon atom	¹S	K_h
171	Kr	Krypton atom	¹S	K_h
172	Kr⁺	Krypton cation	²P	K_h
173	HeLi⁺	Helium Lithium cation
174	ArH⁺	Argon hydride cation	¹Σ	C_∞v
175	KrH⁺	Protonated Krypton	¹Σ	C_∞v
176	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
177	NaLi	lithium sodium	¹Σ	C_∞v
178	Na₂	Sodium diatomic	¹Σ_g	D_∞h
179	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
180	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
181	NaK⁺	Sodium Potassium diatomic cation		1
182	BeMg	Beryllium Magnesium	¹Σ	C_∞v
183	LiAl	Lithium Aluminum
184	NaAl	Sodium aluminum	¹Σ	C_∞v
185	B₂⁺	Boron diatomic cation	²Π	D_∞h
186	BAl	Boron Aluminum	³Σ	C_∞v
187	BGa	Boron Gallium	³Σ	C_∞v
188	AlGa	Aluminum Gallium	³Σ	C_∞v
189	AlGa	Aluminum Gallium	¹Σ	C_∞v
190	Ga₂	Gallium diatomic	³P_iu
191	HBBH	Diborane(2)	³Σ_G	D_∞h
192	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
193	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
194	B₂H₆	Diborane	¹A_g	D_2h
195	B₂H₆⁺	Diborane cation
196	Ga₂H₆	digallane	¹A_G	D_2h
197	CaC	Calcium monocarbide
198	AlC	Aluminum carbide	⁴Σ	C_∞v
199	BSi	Boron silicide	⁴Σ	C_∞v
200	BSi	Boron silicide	²Σ	C_∞v
201	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
202	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
203	GeC	Germanium monocarbide	¹Σ	C_∞v
204	SiGe	Silicon Germanium
205	C₂H	Ethynyl radical	²Σ	C_∞v
206	C₂H^-	Ethynyl anion	¹Σ	C_∞v
207	C₂H₂	Acetylene	¹Σ_g	D_∞h
208	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
209	C₂H₂⁺	acetylene cation
210	H₂CC^-	vinylidene anion
211	HCCH^-	acetylene anion
212	HCCH^-	acetylene anion
213	Si₂H₂	disilyne
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	CH₃Li	methyl lithium	¹A₁	C_3v
218	CH₂BH	methyleneborane	¹A₁	C_2v
219	C₂H₃	vinyl	²A^'	C_s
220	C₂H₃^-	vinyl anion	¹A^'	C_s
221	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
222	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
223	C₂H₄	Ethylene	¹A_g	D_2h
224	C₂H₄⁺	Ethylene cation	²B₃	D₂
225	Si₂H₄	Disilene
226	Si₂H₄	Disilene
227	Si₂H₄	Disilene
228	CH₃BH₂	methylborane	¹A^'	C_s
229	C₂H₅	Ethyl radical	²A^'	C_s
230	C₂H₆	Ethane	¹A_1g	D_3d
231	Si₂H₆	disilane	¹E_u	D_3d
232	GeH₃CH₃	methyl germane	¹A₁	C_3v
233	LiN	Lithium Nitride	³Σ	C_∞v
234	LiP	Lithium monophosphide
235	LiP	Lithium monophosphide
236	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
237	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
238	MgN	Magnesium Nitride
239	MgN	Magnesium Nitride
240	BP	Boron monophosphide	³Π	C_∞v
241	BP	Boron monophosphide	¹Σ	C_∞v
242	GaP	Gallium monophosphide	³Σ	C_∞v
243	GaP	Gallium monophosphide	¹Σ	C_∞v
244	GaAs	Gallium arsenide	³Π
245	GaAs	Gallium arsenide	¹Σ
246	CN	Cyano radical	²Σ	C_∞v
247	CN^-	cyanide anion	¹Σ	C_∞v
248	SiP	Silicon monophosphide	²Π	C_∞v
249	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
250	N₂	Nitrogen diatomic
251	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
252	PN	Phosphorus mononitride	¹Σ	C_∞v
253	HNC	hydrogen isocyanide	¹Σ	C_∞v
254	HCN	Hydrogen cyanide	¹Σ	C_∞v
255	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
256	HNC⁺	hydrogen isocyanide cation
257	HCP	Phosphaethyne	¹Σ	C_∞v
258	HCP⁺	Phosphaethyne cation
259	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
260	LiNH₂	lithium amide
261	HBNH	Boranimine	¹Σ	C_∞v
262	H₂NN	Isodiazene
263	N₂H₂	(E)-diazene	¹A_g	C_2h
264	N₂H₂	(Z)-Diazene	¹A₁	C_2v
265	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
266	CH₂NH	Methanimine	¹A^'	C_s
267	CH₂NH⁺	Methanimine cation
268	CHNH₂	aminomethylene
269	CHNH₂⁺	Aminocarbene cation
270	CH₂PH	Phosphaethene	¹A^'	C_s
271	BH₂NH₂	Boranamine
272	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
273	N₂H₄	Hydrazine	¹A	C₂
274	N₂H₄⁺	hydrazine cation	²A_G	C_2h
275	CH₃NH₂	methyl amine	¹A^'	C_s
276	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
277	CH₃PH₂	Methyl phosphine	¹A^'	C_s
278	SiH₃NH₂	Silane, amino
279	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
280	BH₃PH₃	borane phosphine
281	BH₃NH₃	borane ammonia	¹A₁	C_3v
282	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
283	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
284	N₂H₇⁺	ammonia ammonium dimer
285	LiO	lithium oxide	²Σ	C_∞v
286	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
287	NaO	sodium monoxide	²Σ	C_∞v
288	NaS	Sodium sulfide	²Π	C_∞v
289	LiSe	Lithium monoselenide
290	CaO	Calcium monoxide	¹Σ	C_∞v
291	CaS	Calcium sulfide	¹Σ	C_∞v
292	BO	boron monoxide	²Σ	C_∞v
293	GaO	Gallium monoxide	²Σ	C_∞v
294	GaS	Gallium monosulfide
295	CO	Carbon monoxide	¹Σ	C_∞v
296	CO^-	carbon monoxide anion	²Π	C_∞v
297	CO⁺	carbon monoxide cation	²Σ	C_∞v
298	CS	carbon monosulfide	¹Σ	C_∞v
299	SiO	Silicon monoxide	¹Σ	C_∞v
300	SiS	silicon monosulfide	¹Σ	C_∞v
301	TiO	Titanium monoxide	³Δ	C_∞v
302	CSe	Carbon monoselenide	¹Σ	C_∞v
303	GeO	Germanium monoxide	¹Σ	C_∞v
304	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
305	GeS	Germanium monosulfide	¹Σ	C_∞v
306	SiSe	Silicon Monoselenide
307	SiSe⁺	Silicon Monoselenide cation
308	GeSe	Germanium monoselenide
309	NO	Nitric oxide	²Π	C_∞v
310	NO^-	nitric oxide anion	³Σ	C_∞v
311	NO⁺	nitric oxide cation	¹Σ	C_∞v
312	NS	Mononitrogen monosulfide	²Π	C_∞v
313	PO	Phosphorus monoxide	²Π	C_∞v
314	PS	phosphorus sulfide	²Σ	C_∞v
315	NSe	Nitrogen monoselenide	²Π	C_∞v
316	AsS	Arsenic monosulfide	²Π	C_∞v
317	PSe	Phosphorus monoselenide	²Π	C_∞v
318	AsSe	Arsenic monoselenide	²Π	C_∞v
319	O₂	Oxygen diatomic	³Σ_g	D_∞h
320	O₂^-	oxygen diatomic anion	²Π	D_∞h
321	O₂^--	dioxygen dianion
322	SO	Sulfur monoxide	³Σ	C_∞v
323	SO	Sulfur monoxide	¹Σ	C_∞v
324	SO⁺	sulfur monoxide cation	²Π	C_∞v
325	S₂	Sulfur diatomic	³Σ_g	D_∞h
326	SeO	Selenium monoxide	³Σ	C_∞v
327	Se₂	Selenium diatomic	³Σ_g	D_∞h
328	LiOH	lithium hydroxide	¹Σ	C_∞v
329	KOH	Potassium hydroxide	¹Σ	C_∞v
330	BeOH	beryllium monohydroxide	²A^'	C_s
331	BeOH	beryllium monohydroxide	²Σ	C_∞v
332	HBO	Boron hydride oxide	¹Σ	C_∞v
333	HBS	hydrogen boron sulfide	¹Σ	C_∞v
334	COH	Hydroxymethylidyne
335	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
336	HCO	Formyl radical	²A^'	C_s
337	HCO^-	formyl anion	¹A^'	C_s
338	HCO⁺	Formyl cation	¹Σ	C_∞v
339	HNO	Nitrosyl hydride	¹A^'	C_s
340	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
341	NOH	Hydroxyimidogen	³A^"	C_s
342	NOH⁺	O-protonated nitric oxide	²A^'	C_s
343	HO₂	Hydroperoxy radical	²A^"	C_s
344	HO₂⁺	Hydroperoxy cation	³A^"	C_s
345	HSO⁺	Sulfur Monoxide, S-protonated
346	SOH	Sulfur Hydroxide
347	SOH⁺	Sulfur Monoxide, protonated
348	H₂CO	Formaldehyde	¹A₁	C_2v
349	H₂CO^-	formaldehyde anion	²A^'	C_s
350	H₂CO^-	formaldehyde anion
351	H₂CO⁺	formaldehyde cation	²B₂	C_2v
352	H₂CS	Thioformaldehyde	¹A₁	C_2v
353	H₂CS^-	thioformaldehyde anion
354	H₂CS^-	thioformaldehyde anion
355	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
356	H₂CSe	Selenoformaldehyde
357	H₂NO	nitroxide	²B₁	C_2v
358	H₂NO	nitroxide	²A^'	C_s
359	H₂O₂	Hydrogen peroxide	¹A	C₂
360	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
361	H₂OO	water oxide
362	HOSH	hydrogen thioperoxide
363	H₂S₂	Disulfane	¹A	C₂
364	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
365	H₂Se₂	hydrogen diselenide
366	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
367	CH₃O^-	methoxy anion	¹A₁	C_3v
368	CH₃O⁺	Methoxy cation	³A₁	C_3v
369	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
370	NH₂OH	hydroxylamine	¹A^'	C_s
371	NH₂OH⁺	Hydroxylamine cation
372	NH₂SH	Thiohydroxylamine
373	NH₂SH	Thiohydroxylamine
374	NH₃S	sulfidoazane
375	CH₃OH	Methyl alcohol	¹A^'	C_s
376	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
377	CH₃SH	Methanethiol	¹A^'	C_s
378	CH₃SH⁺	Methanethiol cation	²A^"	C_s
379	SiH₃OH	silanol
380	CH₃SeH	Methane selenol	¹A^'	C_s
381	NH₂OH₂⁺	protonated hydroxylamine
382	NH₃OH⁺	N-protonated hydroxylamine
383	H₂OH₂O	water dimer	¹A^'	C_s
384	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
385	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
386	LiF	lithium fluoride	¹Σ	C_∞v
387	LiCl	lithium chloride	¹Σ	C_∞v
388	NaF	sodium fluoride	¹Σ	C_∞v
389	NaF⁺	sodium fluoride cation	²Σ	C_∞v
390	NaCl	Sodium Chloride	¹Σ	C_∞v
391	LiBr	Lithium Bromide	¹Σ	C_∞v
392	LiF⁺	lithium fluoride cation	²Π	C_∞v
393	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
394	TiCl	Titanium Monochloride	⁴Σ	C_∞v
395	ZnF	Zinc monofluoride	²Σ	C_∞v
396	CaBr	Calcium monobromide
397	BF	Boron monofluoride	¹Σ	C_∞v
398	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
399	GaF	Gallium monofluoride	¹Σ	C_∞v
400	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
401	AlBr	Aluminum monobromide
402	GaCl	Gallium monochloride	¹Σ_G	C_∞v
403	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
404	GaBr	Gallium monobromide
405	CF	Fluoromethylidyne	²Π	C_∞v
406	SiF	silicon monofluoride	²Π	C_∞v
407	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
408	SiCl	Clorosilylidyne	²Π	C_∞v
409	CBr	Carbon monobromide	²Π	C_∞v
410	GeF	Germanium monofluoride	²Π	C_∞v
411	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
412	GeCl	Germanium monochloride	²Π	C_∞v
413	GeCl⁺	Germanium monochloride cation
414	SiBr	Silicon monobromide	²Π	C_∞v
415	SiBr⁺	Silicon monobromide cation
416	NCl	nitrogen monochloride	³Σ	C_∞v
417	AsCl	Arsenic monochloride	³Σ	C_∞v
418	PBr	Phosphorus monobromide
419	FO	Oxygen monofluoride	²Π	C_∞v
420	ClO	Monochlorine monoxide	²Π	C_∞v
421	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
422	SF	Monosulfur monofluoride	²Π	C_∞v
423	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
424	SCl	sulfur monochloride	²Π	C_∞v
425	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
426	BrO	Bromine monoxide	²Π	C_∞v
427	BrO⁺	Bromine monoxide cation
428	SBr	Sulfur monobromide radical
429	SBr⁺	Sulfur monobromide cation
430	SeCl	Selenium monochloride	²Π	C_∞v
431	SeBr	Selenium monobromide
432	BrCl	Bromine monochloride	¹Σ	C_∞v
433	F₂	Fluorine diatomic	¹Σ_g	D_∞h
434	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
435	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
436	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
437	ClF⁺	clorine monofluoride cation	²Π	C_∞v
438	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
439	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
440	BrF	Bromine monofluoride	¹Σ	C_∞v
441	Br₂	Bromine diatomic	¹Σ_g	D_∞h
442	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
443	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
444	HCF	Fluoromethylene	¹A^'	C_s
445	HCF	Fluoromethylene	³A^"	C_s
446	HSiF	fluorosilylene
447	HSiCl	Chlorosilylene
448	HSiBr	monobromosilylene
449	HOF	Hypofluorous acid	¹A^'	C_s
450	HOCl	hypochlorous acid	¹A^'	C_s
451	HOCl⁺	hypochlorous acid cation
452	HOBr	Hypobromous acid	¹A^'	C_s
453	F₂H⁺	Fluorine, protonated	¹A^'	C_s
454	ClFH⁺	Chlorine fluoride, F-protonated
455	FClH⁺	Chlorine fluoride, Cl-protonated
456	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
457	CH₂Br	bromomethyl radical
458	CH₂F	fluoromethyl radical	²A	C_s
459	CH₂F⁺	fluoromethyl cation
460	CH₂Cl⁺	chloromethyl cation
461	CH₂Cl	chloromethyl radical	²A^'	C_s
462	CH₂Cl	chloromethyl radical	²B₁	C_2v
463	NH₂Cl	chloramine	¹A^'	C_s
464	CH₃F⁺	methyl fluoride cation
465	CH₃F	Methyl fluoride	¹A₁	C_3v
466	CH₃Cl	Methyl chloride	¹A₁	C_3v
467	SiH₃F	monofluorosilane	¹A₁	C_3v
468	SiH₃Cl	chlorosilane	¹A₁	C₁
469	CH₃Br	methyl bromide	¹A₁	C_3v
470	GeH₃F	monofluorogermane
471	GeH₃Cl	monochlorogermane
472	SiH₃Br	bromosilane	¹A₁	C_3v
473	NH₃Cl⁺	protonated monochloroammonia
474	CH₃ClH⁺	methyl chloride, protonated
475	NH₄Cl	Ammonium chloride
476	LiNe⁺	Lithium Neon cation
477	Ar₂	Argon diatomic	¹S_g	D_∞h
478	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
479	C₃	carbon trimer	¹Σ_g	D_∞h
480	C₃	carbon trimer	¹A₁	C_2v
481	SiC₂	Silicon dicarbide
482	C₃H₃	cyclopropenyl radical	²A^'	C_s
483	C₃H₄	cyclopropene	¹A₁	C_2v
484	CH₂CCH₂	allene	¹A₁	D_2d
485	CH₃CCH	propyne	¹A^'	C_3v
486	C₃H₅	Allyl radical	²A₂	C_2v
487	C₃H₆	Cyclopropane	¹A₁^'	D_3h
488	CH₂CHCH₃	Propene	¹A^'	C_s
489	C₃H₇	n-Propyl radical	²A^"	C₁
490	CH₃CHCH₃	Isopropyl radical	²A	C₂
491	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
492	C₃H₈	Propane	¹A₁	C_2v
493	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
494	Si₃H₈	trisilane
495	LiCN	lithium cyanide	¹Σ	C*V LiCN
496	LiCN	lithium cyanide	¹A^'	C_s
497	LiCN	lithium cyanide	¹Σ	C*V LiNC
498	NaCN	Sodium Cyanide	¹Σ	C_∞v
499	NaCN	Sodium Cyanide	¹A	C_s
500	NaCN	Sodium Cyanide	¹Σ	C_∞v
501	KCN	Potassium cyanide	¹Σ	C_∞v
502	KCN	Potassium cyanide	¹Σ	C_∞v
503	KCN	Potassium cyanide	¹A^'	C_s
504	ZnCN	Zinc monocyanide	²Σ	C_∞v
505	ZnNC	Zinc isocyanide	²Σ	C_∞v
506	AlCN	Aluminum monocyanide
507	AlNC	Aluminum isocyanide
508	CNN	Diazocarbene
509	N₃	azide radical	²Π_g	D_∞h
510	N₃⁺	azide cation	³Σ_g	D_∞h
511	N₃⁺	azide cation	³Σ	C_∞v
512	HCCN	cyanomethylene
513	HN₃	hydrogen azide	¹A^'	C_s
514	HN₃⁺	Hydrazoic acid cation
515	HNCNH	diiminomethane	¹A	C₂
516	HNNNH⁺	1,2-Triazadienium
517	NH₂NN⁺	hydrazoic acid, protonated
518	CH₃CN	Acetonitrile	¹A₁	C_3v
519	CH₃CN^-	acetonitrile anion	²E	C_3v
520	CH₃CN^-	acetonitrile anion	²A^'	C_s
521	CH₃NC	methyl isocyanide	¹A₁	C_3v
522	CHNCH₂	2H-Azirine
523	CHNHCH	1H-Azirine
524	H₂CCNH	Ethenimine
525	H₂CNCH	methyleneaminomethylene
526	HCCNH₂	Ethynamine
527	HCNCH₂⁺	2H-Azirine cation
528	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
529	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
530	NH₂CNH⁺	cyanamide, cn protonated
531	NH₃CN⁺	cyanamide, amine protonated
532	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
533	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
534	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
535	CH₃CH₂NH₂	Ethylamine
536	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
537	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
538	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
539	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
540	Li₂O	dilithium oxide	¹Σ_g	D_∞h
541	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
542	Li₂S	dilithium sulfide	¹A₁	C_2v
543	Na₂O	disodium monoxide	¹Σ_g	Linear
544	Na₂O	disodium monoxide	¹A₁	C_2v
545	Na₂S	Sodium sulfide
546	Na₂S	Sodium sulfide
547	LiO₂	Lithium dioxide
548	NaO₂	Sodium superoxide
549	NCO	isocyanato radical	²Π	C_∞v
550	N₂O	Nitrous oxide	¹Σ	C_∞v
551	N₂O^-	Nitrous oxide anion	²A^'	C_s
552	CO₂	Carbon dioxide	¹Σ_g	D_∞h
553	OCS	Carbonyl sulfide	¹Σ	C_∞v
554	CS₂	Carbon disulfide	¹Σ_g	D_∞h
555	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
556	OCSe	Carbonyl selenide	¹Σ	C_∞v
557	SCSe	Carbon sulfide selenide
558	NO₂	Nitrogen dioxide	²A₁	C_2v
559	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
560	NSO	sulfinyl amidogen
561	SNO	Nitrogen oxide sulfide
562	O₃	Ozone	¹A₁	C_s
563	SO₂	Sulfur dioxide	¹A₁	C_2v
564	SSO	Disulfur monoxide	¹A^'	C_s
565	S₃	Sulfur trimer	¹A₁	C_2v
566	S₃	Sulfur trimer
567	S₃⁺	Sulfur trimer cation	²B₂	C_2v
568	SeO₂	Selenium dioxide	¹A₁	C_2v
569	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
570	HCCO	ketenyl radical	²Π	C_∞v
571	HCCO	ketenyl radical	²A^"	C_s
572	HCNO	fulminic acid	¹Σ	C_∞v
573	HCNO	fulminic acid	¹A^'	C_s
574	HNCS	Isothiocyanic acid
575	HSCN	thiocyanic acid	¹A^'	C_s
576	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
577	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
578	HOCO	Hydrocarboxyl radical	¹A^'	cis
579	HOCO	Hydrocarboxyl radical	¹A^'	trans
580	O₃H⁺	protonated ozone	¹A^'	C_s
581	O₃H⁺	protonated ozone
582	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
583	C₂H₂O	Oxirene	¹A₁	C_2v
584	CH₂CO	Ketene	¹A₁	C_2v
585	CH₂CS	Thioketene
586	Be(OH)₂	Beryllium hydroxide
587	Be(OH)₂	Beryllium hydroxide
588	NH₂NO	Nitrosamide	¹A	C₁
589	CH₂O₂	Dioxirane	¹A₁	C_2v
590	H₂COO	Dioxymethyl radical	²A^'	C_s
591	H₂COO⁺	dioxymethyl cation	²A^'	C_s
592	HCOOH	Formic acid	¹A^'	C_s
593	HCOOH	Formic acid
594	HSSSH	trisulfane	¹A^'	C_s
595	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
596	BH₃CO	Borane carbonyl	¹A₁	C_3v
597	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
598	CH₂COH⁺	ketene, protonated
599	CH₂NOH	formaldoxime	¹A^'	C_s
600	CH₃NO	nitrosomethane	¹A^'	C_s
601	CHONH₂	formamide	¹A^'	Planar
602	CHONH₂	formamide	¹A	Non-Planar
603	CNOH₃	1,2-oxaziridine	¹A	C₁
604	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
605	CHSNH₂	thioformamide
606	NHCHSH	Methanimidothioic acid
607	C₂H₄O	Ethylene oxide	¹A₁	C_2v
608	C₂H₄O⁺	ethylene oxide cation
609	CH₃CHO	Acetaldehyde	¹A^'	C_s
610	CH₃CHO⁺	acetaldehyde cation
611	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
612	C₂H₄S	Thiirane	¹A₁	C_2v
613	CH₂CHSH	Ethenethiol
614	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
615	NH₂CHOH⁺	Formamide, O-protonated
616	CH₃SSH	Hydrogen methyl disulfide
617	HSCH₂SH	Methanedithiol
618	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
619	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
620	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
621	NH₂CH₂OH	aminomethanol
622	CH₃CH₂OH	Ethanol	¹A^'	C_s
623	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
624	CH₃CH₂SH	ethanethiol	¹A^'	C_s
625	CH₃CH₂SH	ethanethiol	¹A	C₁
626	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
627	CH₃SCH₃⁺	dimethyl sulfide cation
628	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
629	CuF₂	Copper difluoride	²Π_g	D_∞h
630	CNF	iso cyanogen fluoride	¹Σ	C_∞v
631	FCN	Cyanogen fluoride	¹Σ	C_∞v
632	ClCN	chlorocyanogen	¹Σ	C_∞v
633	BrCN	Cyanogen bromide	¹Σ	C_∞v
634	FBO	Boron monofluoride monoxide
635	BeBr₂	Beryllium bromide
636	CaBr₂	Calcium dibromide
637	BF₂	Boron difluoride radical	²A₁	C_2v
638	FNO	Nitrosyl fluoride	¹A^'	C_s
639	ClNO	Nitrosyl chloride	¹A^'	C_s
640	FNS	Thionitrosyl fluoride	¹A^'	C_s
641	FSN	Thiazyl fluoride	¹A^'	C_s
642	OPCl	Phosphorus oxychloride
643	CF₂	Difluoromethylene	¹A₁	D_∞h
644	CFCl	chlorofluoromethylene	¹A^'	C_s
645	SiF₂	Silicon difluoride	¹A₁	C_2v
646	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
647	GeF₂	Germanium difluoride	¹A₁	C_2v
648	GeCl₂	Germanium dichloride	¹A₁	C_2v
649	CBr₂	dibromomethylene	¹A₁	C_2v
650	CBr₂	dibromomethylene	³B₁	C_2v
651	FOO⁺	Fluorine dioxide cation
652	OClO	Chlorine dioxide	²B₁	D_∞h
653	OClO^-	Chlorine dioxide anion	¹A^'	C_s
654	ClSO	Sulfur chloride oxide	²A^"	C_s
655	BrOO	Bromine dioxide
656	OBrO	Bromine dioxide radical	²B₁	C_2v
657	PF₂	Phosphorus difluoride
658	PF₂⁺	Phosphorus difluoride cation
659	FClO	chlorosyl fluoride	¹A^'	C_s
660	F₂O	Difluorine monoxide	¹A₁	C_2v
661	ClOF	Chlorine hypofluorite	¹A^'	C_s
662	SF₂	sulfur difluoride	¹A₁	C_2v
663	SCl₂	Sulfur dichloride	¹A₁	C_2v
664	SeF₂	Selenium difluoride
665	SeCl₂	Selenium Dichloride
666	SBr₂	Sulfur dibromide
667	SeBr₂	Selenium dibromide
668	Br₃^-	tribromide anion
669	SFCl	Sulfur chloride fluoride
670	HCCF	Fluoroacetylene	¹Σ	C_∞v
671	HCCCl	Chloroacetylene	¹Σ	C_∞v
672	HCCBr	bromoacetylene	¹Σ	C_∞v
673	HFCO	formyl fluoride	¹A^'	C_s
674	HFCO⁺	formyl fluoride cation	²A^'	C_s
675	CHCl₂	dichloromethyl radical	²B₁	C_2v
676	CHCl₂	dichloromethyl radical	²A^'	C_s
677	CHF₂	difluoromethyl radical	²A	C_s
678	CHF₂⁺	difluoromethyl cation
679	CHFCl	Chlorofluoromethyl radical
680	CHFCl⁺	Chlorofluoromethyl cation
681	CHCl₂⁺	dichloromethyl cation
682	CHBr₂	dibromomethyl radical
683	NHF₂	difluoramine
684	NHCl₂	dichloroamine
685	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
686	CH₂FCl	fluorochloromethane	¹A^'	C_s
687	SiH₂F₂	difluorosilane
688	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
689	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
690	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
691	CH₂Br₂	dibromomethane	¹A₁	C_2v
692	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
693	CH₃MgBr	Methyl Magnesium Bromide
694	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
695	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
696	C₂H₃Br	vinyl bromide	¹A^'	C_s
697	CH₂FOH	fluoromethanol
698	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
699	CHClCH₃	1-chloroethyl radical	²A	C₁
700	C₂H₅F	fluoroethane	¹A^'	C_s
701	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
702	C₂H₅Br	Ethyl bromide	¹A^'	C_s
703	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
704	C₄	Carbon tetramer	³Σ_g	D_∞h
705	C₄	Carbon tetramer
706	C₄H₂	Diacetylene	¹Σ_g	D_∞h
707	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
708	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
709	C₄H₄	Tetrahedrane
710	C₄H₆	1-Methylcyclopropene	¹A	C₁
711	C₄H₆	Cyclobutene	¹A₁	C_2v
712	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
713	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
714	C₄H₈	methylcyclopropane	¹A^'	C_s
715	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
716	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
717	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
718	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
719	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
720	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
721	C₂N₂	Cyanogen	¹Σ_g	D_∞h
722	As₄	Arsenic tetramer	¹A₁	T_d
723	HCCCN	Cyanoacetylene	¹Σ	C_∞v
724	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
725	H₂CNCN	cyanamide, methylene
726	HNCCNH	Ethenediimine
727	C₃H₃N	acrylonitrile	¹A^'	C_s
728	CH₃N₃	methyl azide	¹A^'	C_s
729	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
730	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
731	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
732	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
733	C₂H₅CN	ethyl cyanide	¹A^'	C_s
734	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
735	H₂NCHCHNH₂	diaminoethylene
736	C₃H₇N	Cyclopropylamine	¹A^'	C₁
737	CH₇N₃	triaminomethane
738	C₄H₈	cyclobutane	¹A₁	D_2d
739	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
740	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
741	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
742	N(SiH₃)₃	trisilylamine
743	(CH₃)₃NH⁺	protonated trimethyl amine
744	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
745	K₂O₂	dipotassium dioxide
746	C₃O	Tricarbon monoxide	¹Σ	C_∞v
747	ONNO	NO dimer	¹A_g	trans C2H
748	ONNO	NO dimer	¹A₁	cis C2V
749	S₂N₂	Disulfur dinitride	¹A_G	D_2h
750	CS₃^--	Carbonotrithioate
751	NO₃^-	nitrate anion	¹A₁^'	D_3h
752	SO₃	Sulfur trioxide	¹A₁^'	D_3h
753	SO₃^--	Sulfate dianion
754	S₄	Sulfur tetramer
755	S₄	Sulfur tetramer
756	S₄	Sulfur tetramer
757	HNO₃	Nitric acid	¹A^'	C_s
758	NH₂NO₂	nitramide	¹A^'	C_s
759	C₃H₂O	Propadienal
760	C₃H₂O	Propadienal
761	C₂H₂O₂	Ethanedial	¹A_g	C_2h
762	H₂SO₃	Sulfurous acid	¹A^'	C_s
763	CH₃NCO	methylisocyante
764	HOCH₂CN	cyanomethanol
765	CH₃NO₂	Methane, nitro-	¹A^'	C_s
766	CH₃ONO	Methyl nitrite	¹A^'	C₁
767	H₃AlO₃	Aluminum hydroxide
768	C₃H₄O	Cyclopropanone	¹A₁	C_2v
769	CH₂CHCHO	Acrolein	¹A^'	C_s
770	CH₂CHCHO	Acrolein
771	NH₂CONH₂	Urea	¹A	C₂
772	NH₂CONH₂	Urea	¹A₁	C_2v
773	CH₃COOH	Acetic acid	¹A^'	C_s
774	CH₃OCHO	methyl formate	¹A^'	C_s
775	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
776	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
777	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
778	CH₃COCH₂	Acetonyl radical	²A^"	C_s
779	CH₂C(OH)NH₂	1-amino vinyl alchohol
780	CH₃C(OH)=NH	Ethaninidic acid
781	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
782	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
783	CH₃CONH₂	Acetamide	¹A^'	C₁
784	HCONHCH₃	N-methylformamide	¹A^'	CS cis
785	HCONHCH₃	N-methylformamide	¹A^'	CS trans
786	CH₃CSNH₂	Ethanethioamide
787	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
788	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
789	C₃H₅OH	Cyclopropanol	¹A	C₁
790	C₃H₆O	Acetone enol	¹A^'	C_s
791	C₃H₆O	Oxetane	¹A₁	C_2v
792	C₃H₆O	Oxetane	¹A^'	C_s
793	C₃H₆O	Propylene oxide	¹A	C₁
794	CH₃CH₂CHO	Propanal	¹A^'	C_s
795	C₃H₆S	Thietane	¹A^'	C_s
796	C₃H₆S	Thiirane, methyl-	¹A	C₁
797	C₃H₇OH	1-Propanol	¹A^'	C_s
798	C₃H₇OH	1-Propanol
799	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
800	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
801	Li₂F₂	Lithium fluoride dimer
802	FNO₂	Nitryl fluoride	¹A₁	C_2v
803	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
804	ClNO₂	Nitryl chloride	¹A₁	C_2v
805	ClONO	chlorine nitrite	¹A^'	CS cis
806	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
807	CF₂O	Carbonic difluoride	¹A₁	C_2v
808	CF₂O⁺	Carbonic difluoride cation
809	CCl₂O	Phosgene	¹A₁	C_2v
810	BF₃	Borane, trifluoro-	¹A^'	D_3h
811	BF₃⁺	boron trifluoride cation
812	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
813	BClF₂	Chlorodifluoroborane
814	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
815	BCl₃⁺	Boron Trichloride cation
816	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
817	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
818	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
819	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
820	CF₂Cl	difluorochloromethyl radical
821	SiF₃	Silicon trifluoride radical	²A₁	C_3v
822	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
823	CFCl₂	dichlorofluoromethyl radical
824	CBr₃	tribromomethyl radical
825	FOOF	Perfluoroperoxide	¹A	C₂
826	ClO₂F	Chloryl fluoride	¹A^'	C_s
827	ClOOCl	Dichlorine dioxide	¹A	C₂
828	SOCl₂	thionyl chloride	¹A^'	C_s
829	SSCl₂	Thiothionyl chloride
830	NF₃	Nitrogen trifluoride	¹A₁	C_3v
831	PF₃	Phosphorus trifluoride	¹A₁	C_3v
832	NCl₃	nitrogen trichloride	¹A₁	C_3v
833	AsF₃	Arsenic trifluoride	¹A₁	C_3v
834	PCl₃	Phosphorus trichloride	¹A₁	C_3v
835	AsCl₃	Arsenous trichloride	¹A₁	C_3v
836	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
837	PBr₃	Phosphorus tribromide	¹A₁	C_3v
838	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
839	ClF₃	Chlorine trifluoride	¹A₁	C_2v
840	HClO₃	Chloric Acid	¹A^'	C_s
841	HClO₃	Chloric Acid	¹A	C₁
842	CHF₃	Methane, trifluoro-	¹A₁	C_3v
843	SiHF₃	trifluorosilane
844	CHFCl₂	fluorodichloromethane	¹A^'	C_s
845	CHCl₃	Chloroform	¹A₁	C_3v
846	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
847	SiHCl₃	Trichlorosilane	¹A₁	C_3v
848	CHFClBr	fluorochlorobromomethane	¹A	C₁
849	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
850	CHBr₂F	dibromofluoromethane
851	CHBr₃	bromoform	¹A₁	C_3v
852	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
853	AsF₃H⁺	Arsenic trifluoride, protonated
854	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
855	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
856	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
857	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
858	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
859	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
860	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
861	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
862	CH₃COF	Acetyl fluoride	¹A^'	NULL
863	CH₃COCl	Acetyl Chloride	¹A^'	C_s
864	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
865	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
866	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
867	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
868	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
869	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
870	CH₂BrCH₂Cl	1-bromo-2-chloroethane
871	CH₂BrCH₂Cl	1-bromo-2-chloroethane
872	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
873	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
874	CH₂CHCH₂F	Allyl Fluoride
875	CH₂CHCH₂F	Allyl Fluoride
876	CH₃CHCHF	trans-1-Fluoro-1-propene
877	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
878	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
879	CH₂FCH₂OH	2-fluoroethanol
880	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
881	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
882	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
883	CH₂FCH₂CH₃	1-Fluoropropane
884	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
885	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
886	B₅H₉	pentaborane9
887	C₅H₄	pentatetraene
888	C₅H₆	Propellane	¹A₁	D_3h
889	C₅H₈	Bicyclo[1.1.1]pentane
890	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
891	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
892	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
893	C₄H₅N	Pyrrole	¹A₁	C_2v
894	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
895	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
896	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
897	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
898	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
899	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
900	B₂O₃	diboron trioxide
901	B₂O₃	diboron trioxide
902	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
903	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
904	HOONO₂	peroxy nitric acid	¹A	C₁
905	CHOOCHO	diformyl ether
906	C₃H₃NO	Isoxazole	¹A^'	C_s
907	C₃H₃NS	Thiazole
908	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
909	C₄H₄Se	selenophene
910	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
911	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
912	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
913	CH₂CHSCHCH₂	Divinyl sulfide
914	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
915	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
916	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
917	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
918	C₄H₁₀O	Methyl propyl ether	¹A	C₁
919	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
920	C₄H₉SH	1-Butanethiol
921	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
922	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
923	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
924	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
925	GeF₄	Germanium tetrafluoride	¹A₁	T_d
926	CBrCl₂F	bromodichlorofluoromethane
927	CBr₂ClF	dibromochlorofluoromethane
928	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
929	CFBr₃	fluorotribromomethane	¹A₁	C_3v
930	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
931	CBr₄	Carbon tetrabromide	¹A₁	T_d
932	SiBr₄	Silicon tetrabromide	¹A₁	T_d
933	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
934	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
935	SeF₄	Selenium tetrafluoride
936	SCl₄	Sulfur tetrachloride
937	CH₂ClCCCl	1,3-dichloropropyne
938	CHCl₂CCH	3,3-dichloropropyne
939	CHCl₂CHO	dichloroacetaldehyde
940	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
941	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
942	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
943	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
944	CH₂FCH₂CH₂F	1,3-difluoropropane
945	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
946	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
947	C₂H₂N₂O	Furazan
948	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
949	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
950	C₆H₆	Prismane
951	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
952	C₆H₆	Benzvalene	¹A₁	C_2v
953	C₆H₆	Dewar Benzene
954	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
955	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
956	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
957	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
958	C₆H₁₀	3-Hexyne	¹A₁	C_2v
959	C₆H₁₂	hex-1-ene	¹A^'	C_s
960	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
961	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
962	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
963	C₃H₂O₃	vinylene carbonate
964	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
965	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
966	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
967	C₅H₆O	2H-Pyran
968	C₅H₆O	Pentadienal
969	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
970	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
971	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
972	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
973	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
974	C₄F₂	difluorobutadiyne
975	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
976	C₂ClF₃	Ethene, chlorotrifluoro-
977	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
978	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
979	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
980	C₂Br₄	tetrabromoethene
981	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
982	SiF₅^-	silicon pentafluoride anion
983	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
984	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
985	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
986	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
987	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
988	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
989	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
990	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
991	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
992	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
993	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
994	C₄H₈O₂	Butanoic acid	¹A	C₁
995	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
996	C₇H₁₂	Norbornane	¹A₁	C_2v
997	CH(CN)₃	tricyanomethane
998	HN=C=C(CN)₂	Dicyanoketenimine
999	C₅H₈O₂	Acetylacetone	¹A	C₂
1000	C₇H₁₀	Norbornene
1001	C₆H₁₂O	Oxepane
1002	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1003	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1004	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1005	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1006	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1007	S₄N₄	Tetrasulfur tetranitride
1008	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1009	C₅H₉NO₂	Proline	¹A	C₁
1010	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1011	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1012	C₆H₄Cl₂	1,4-dichlorobenzene
1013	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1014	C₉H₂₀	Nonane	¹A₁	C_2v
1015	C₃F₆	hexafluoropropene
1016	C₈H₁₈O	1-Octanol
1017	C₁₀H₈	Azulene	¹A₁	C_2v
1018	C₁₀H₈	naphthalene	¹A_g	D_2h
1019	C₁₀H₁₀	bullvalene
1020	C₁₂H₈	biphenylene	¹A_g	D_2h
1021	S₂F₁₀	disulphur decafluoride
1022	C₆H₅COC₆H₅	benzophenone	¹A	C₂

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	beryllium monohydride	beh
31	BeH^-	berylium monohydride anion	beh-
32	BeH⁺	beryllium monohydride cation	beh+
33	MgH^-	magnesium monohydride anion	mgh-
34	MgH⁺	magnesium monohydride cation	mgh+
35	CaH	Calcium monohydride	cah
36	CaH⁺	Calcium monohydride cation	cah+
37	TiH	Titanium monohydride	tih
38	ZnH	Zinc monohydride	znh
39	BeH₂	beryllium dihydride	beh2
40	CaH₂	Calcium Hydride	cah2
41	ZnH₂	Zinc hydride	znh2
42	B^-	Boron atom anion	b-
43	Sc	Scandium atom	sc
44	Sc⁺	Scandium cation	sc+
45	BH^-	boron monohydride anion	bh-
46	BH⁺	boron monohydride cation	bh+
47	AlH	aluminum monohydride	alh
48	AlH^-	aluminum monohydride anion	alh-
49	AlH⁺	aluminum monohydride cation	alh+
50	ScH	Scandium monohydride	sch
51	BH₂	boron dihydride	bh2
52	BH₂^-	boron dihydride anion	bh2-
53	BH₂⁺	Boron dihydride cation	bh2+
54	AlH₂	aluminum dihydride	alh2
55	AlH₂^-	aluminum dihydride anion	alh2-
56	AlH₂⁺	aluminum dihydride cation	alh2+
57	BH₃	boron trihydride	bh3
58	BH₃^-	boron trihydride anion	bh3-
59	AlH₃⁺	aluminum trihydride cation	alh3+
60	GaH₃	Gallium trihydride	gah3
61	AlH₄^-	Aluminum tetrahydride anion	alh4-
62	C^-	Carbon atom anion	c-
63	Ti	Titanium atom	ti
64	Ti^-	Titanium atom anion	ti-
65	Ti⁺	Titanium atom cation	ti+
66	Sn	Tin atom	sn
67	Sn⁺	Tin cation	sn+
68	CH^-	methylidyne anion	ch-
69	CH⁺	Methylidyne cation	ch+
70	SiH^-	silicon monohydride anion	sih-
71	SiH₂	silicon dihydride	sih2
72	SiH₂^-	silicon dihydride anion	sih2-
73	SiH₂⁺	silicon dihydride cation	sih2+
74	GeH₂^-	germylene anion	geh2-
75	CH₃	Methyl radical	ch3
76	SiH₃^-	Silyl anion	sih3-
77	CD₄	methane-d4	cd4
78	CH₂D₂	methane-d2	ch2d2
79	CH₃D	methane-d	ch3d
80	CH₄⁺	Methane cation	ch4+
81	CHD₃	methane-d3	chd3
82	SiH₄⁺	Silane cation	sih4+
83	SnH₄	Stannane	snh4
84	N^-	Nitrogen atom anion	n-
85	P^-	Phosphorus atom anion	p-
86	P⁺	Phosphorus atom cation	p+
87	Sb	Antimony atom	sb
88	NH	Imidogen	nh
89	NH^-	Imidogen anion	nh-
90	NH⁺	imidogen cation	nh+
91	PH^-	phosphorus monohydride anion	ph-
92	PH⁺	phosphorus monohydride cation	ph+
93	AsH⁺	Arsenic monohydride cation	ash+
94	SbH	Antimony monohydride	sbh
95	ND₂	Amidogen-d2	nd2
96	NH₂^-	amino anion	nh2-
97	PH₂	Phosphino radical	ph2
98	PH₂^-	Phosphino anion	ph2-
99	PH₂⁺	Phosphino cation	ph2+
100	AsH₂	Arsenic dihydride	ash2
101	AsH₂⁺	Arsenic dihydride cation	ash2+
102	ND₃	Ammonia-d3	nd3
103	SbH₃	Stibine	sbh3
104	O^-	Oxygen atom anion	o-
105	Cr	Chromium atom	cr
106	Te	Tellurium atom	te
107	Te⁺	Tellurium atom cation	te+
108	DO	Hydroxyl-d	od
109	TeH	Telluryl radical	teh
110	D₂S	Hydrogen sulfide-d2	d2s
111	H₂S^-	Hydrogen sulfide anion	h2s-
112	H₂Te	Hydrogen Telluride	h2te
113	Mn	Manganese atom	mn
114	I	Iodine atom	iodine
115	I^-	Iodine atom anion	iodine-
116	I⁺	Iodine atom cation	iodine+
117	DF	Hydrofluoric acid-d	df
118	DCl	Hydrochloric acid-d	dcl
119	HI	Hydrogen iodide	hi
120	HI⁺	Hydrogen iodide cation	hi+
121	H₂F⁺	dihydrogen fluoride cation	h2f+
122	H₂I⁺	Iodonium	h2i+
123	Ne^-	Neon atom anion	ne-
124	Ar^-	Argon atom anion	ar-
125	Ar⁺	Argon atom cation	ar+
126	Fe	Iron atom	fe
127	Xe	Xenon atom	xe
128	NeH	neon hydrogen	neh
129	NeH⁺	neon hydrogen cation	neh+
130	XeH⁺	Xenon, protonated	xeh+
131	Co	Cobalt atom	cobalt
132	Ni	Nickel atom	ni
133	Li₂	Lithium diatomic	li2
134	Li₂^-	lithium diatomic anion	li2-
135	Li₂⁺	lithium diatomic cation	li2+
136	NaLi^-	lithium sodium anion	lina-
137	NaLi⁺	lithium sodium cation	lina+
138	LiK	Lithium Potassium	lik
139	NaK	Sodium Potassium	nak
140	K₂	Potassium diatomic	k2
141	Cu₂	Copper diatomic	cu2
142	LiBe	Lithium Beryllium	libe
143	LiMg	Lithium magnesium	limg
144	NaBe	Sodium Beryllium	nabe
145	NaMg	Sodium Magnesium	namg
146	Be₂	Beryllium diatomic	be2
147	Be₂^-	Beryllium diatomic anion	be2-
148	Be₂⁺	Beryllium diatomic cation	be2+
149	Mg₂	Magnesium diatomic	mg2
150	Mg₂^-	magnesium diatomic anion	mg2-
151	Mg₂⁺	magnesium diatomic cation	mg2+
152	Ca₂	Calcium diatomic	ca2
153	LiB	Lithium boride	lib
154	BeB	Beryllium monoboride	beb
155	B₂	Boron diatomic	b2
156	B₂^-	Boron diatomic anion	b2-
157	Al₂	Aluminum diatomic	al2
158	Al₂^-	aluminum diatomic anion	al2-
159	Al₂⁺	aluminum diatomic cation	al2+
160	LiBH₄	Lithium borohydride	libh4
161	Al₂H₆	dialane	al2h6
162	LiC	Lithium Carbide	lic
163	BeC	Beryllium Carbide	bec
164	BC	boron monocarbide	bc
165	BC^-	boron monocarbide anion	bc-
166	BC⁺	boron monocarbide cation	bc+
167	C₂^-	carbon diatomic anion	c2-
168	SiC	silicon monocarbide	sic
169	SiC^-	silicon monocarbide anion	sic-
170	SiC⁺	silicon monocarbide cation	sic+
171	Si₂	Silicon diatomic	si2
172	Si₂^-	silcon diatomic anion	si2-
173	Si₂⁺	silcon diatomic cation	si2+
174	Ge₂	Germanium diatomic	ge2
175	C₂H⁺	Ethynyl cation	c2h+
176	ZnCH₂	Zinc methylene	znch2
177	CCH₂	vinylidene	vinylidene
178	CuCH₃	monomethyl copper	cuch3
179	ZnCH₃	Zinc monomethyl	znch3
180	C₂H₄^-	Ethylene anion	c2h4-
181	CH₃CH	methylmethylene	ch3ch
182	CH₂SiH₂	silaethylene	ch2sih2
183	C₂H₅^-	Ethyl anion	c2h5-
184	C₂H₅⁺	Ethyl cation	c2h5+
185	C₂H₆⁺	ethane cation	c2h6+
186	CH₃SiH₃	methyl silane	ch3sih3
187	C₂H₇⁺	Ethane, protonated	c2h7+
188	LiN⁺	Lithium Nitride cation	lin+
189	BeN	Beryllium mononitride	ben
190	BeN^-	Beryllium mononitride anion	ben-
191	BN^-	boron nitride anion	bn-
192	AlN^-	aluminum mononitride anion	aln-
193	AlN⁺	aluminum mononitride cation	aln+
194	AlP	Aluminum monophosphide	alp
195	GaN	Gallium mononitride	gan
196	BN	boron nitride	bn
197	BN⁺	boron nitride cation	bn+
198	AlN	Aluminum nitride	aln
199	CN⁺	Cyano cation	cn+
200	CP	Carbon monophosphide	cp
201	CP^-	carbon monophosphide anion	cp-
202	CP⁺	carbon monophosphide cation	cp+
203	SiN	Silicon nitride	sin
204	SiN^-	silicon mononitride anion	sin-
205	SiN⁺	silicon mononitride cation	sin+
206	SiP^-	Silicon monophosphide anion	sip-
207	SiP⁺	Silicon monophosphide cation	sip+
208	TiN	Titanium mononitride	tin
209	N₂⁺	diatomic nitrogen cation	n2+
210	PN^-	phosphorus nitride anion	pn-
211	PN⁺	phosphorus nitride cation	pn+
212	P₂	Phosphorus diatomic	p2
213	P₂^-	phosphorus diatomic anion	p2-
214	P₂⁺	phosphorus diatomic cation	p2+
215	AsN	Arsenic mononitride	asn
216	AsP	Arsenic monophosphide	asp
217	SbN	Antimony nitride	sbn
218	As₂	Arsenic diatomic	as2
219	HNB	hydrogen nitrogen boron	hnb
220	HCN^-	Hydrogen cyanide anion	hcn-
221	NNH	Dinitrogen monohydride	nnh
222	HPO	Hydrogen phosphorus oxide	hpo
223	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
224	CNH₂	Aminomethylidyne radical	cnh2
225	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
226	H₂CN	Dihydrogen cyanide radical	h2cn
227	H₂CN⁺	hydrocyanonium cation	h2cn+
228	HCNH	methyleneazane	hcnh
229	HCNH⁺	N-protonated HCN	hcnh+
230	P₂H₄	Diphosphine	p2h4
231	CH₃NH₃⁺	protonated methylamine	ch3nh3+
232	NH₃NH₃	Ammonia Dimer	nh3nh3
233	LiO^-	lithium oxide anion	lio-
234	LiO⁺	lithium oxide cation	lio+
235	LiS	Lithium monosulfide	lis
236	NaO^-	sodium oxide anion	nao-
237	NaO⁺	sodium oxide cation	nao+
238	KO	Potassium monoxide	ko
239	KO⁺	Potassium monoxide cation	ko+
240	CuO	Copper Monoxide	cuo
241	BeO	beryllium oxide	beo
242	BeO^-	Beryllium monoxide anion	beo-
243	BeO⁺	Beryllium monoxide cation	beo+
244	BeS	beryllium sulfide	bes
245	MgO	magnesium oxide	mgo
246	MgO^-	magnesium oxide anion	mgo-
247	MgO⁺	magnesium oxide cation	mgo+
248	MgS	magnesium sulfide	mgs
249	MgS^-	magnesium sulfide anion	mgs-
250	MgS⁺	magnesium sulfide cation	mgs+
251	ZnO	zinc monoxide	zno
252	ZnS	Zinc sulfide	zns
253	BeS^-	Beryllium monosulfide anion	bes-
254	BeS⁺	Beryllium monosulfide cation	bes+
255	BO^-	boron monoxide anion	bo-
256	AlO	Aluminum monoxide	alo
257	AlO^-	Aluminum monoxide anion	alo-
258	AlO⁺	aluminum monoxide cation	alo+
259	BS	boron sulfide	bs
260	BS^-	boron monosulfide anion	bs-
261	BS⁺	boron monosulfide cation	bs+
262	AlS	Aluminum sulfide	als
263	AlS^-	aluminum monosulfide anion	als-
264	AlS⁺	aluminum monosulfide cation	als+
265	ScO	Scandium monoxide	sco
266	BO⁺	boron monoxide cation	bo+
267	CS^-	carbon monosulfide anion	cs-
268	CS⁺	carbon monosulfide cation	cs+
269	SiO^-	silicon monoxide anion	sio-
270	SiO⁺	silicon monoxide cation	sio+
271	SiS^-	silicon monosulfide anion	sis-
272	SiS⁺	silicon monosulfide cation	sis+
273	CSe^-	Carbon monoselenide anion	cse-
274	CSe⁺	Carbon monoselenide cation	cse+
275	NS^-	nitrogen sulfide anion	ns-
276	NS⁺	nitrogen sulfide cation	ns+
277	PO^-	phosphorus monoxide anion	po-
278	PO⁺	phosphorus monoxide cation	po+
279	PS^-	phosphorus monosulfide anion	ps-
280	PS⁺	phosphorus monosulfide cation	ps+
281	VO	Vanadium monoxide	vo
282	AsO	Arsenic monoxide	aso
283	O₂⁺	diatomic oxygen cation	o2+
284	SO^-	sulfur monoxide anion	so-
285	S₂^-	sulfur diatomic anion	s2-
286	S₂⁺	sulfur diatomic cation	s2+
287	SeO^-	selenium monoxide anion	seo-
288	SeO⁺	selenium monoxide cation	seo+
289	SeS	Selenium monosulfide	ses
290	SeS^-	selenium monosulfide anion	ses-
291	SeS⁺	selenium monosulfide cation	ses+
292	TeO	Tellurium monoxide	teo
293	Se₂^-	selenium diatomic anion	se2-
294	Se₂⁺	selenium diatomic cation	se2+
295	Te₂	Tellurium diatomic	te2
296	NaOH	sodium hydroxide	naoh
297	MgOH	magnesium hydroxide	mgoh
298	CaOH	Calcium monohydroxide	caoh
299	HCS	Thioformyl radical	hcs
300	HCS^-	Thioformyl anion	hcs-
301	HCS⁺	Thioformyl cation	hcs+
302	HNO^-	Nitrosyl hydride anion	hno-
303	HNS	Sulfur imide	hns
304	HNS^-	Sulfur imide anion	hns-
305	HO₂^-	Hydroperoxy anion	ho2-
306	HS₂	Thiosulfeno radical	hs2
307	HOCH	hydroxycarbene	hoch
308	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
309	CH₂OH	Hydroxymethyl radical	ch2oh
310	CH₃O	Methoxy radical	ch3o
311	CH₃S	thiomethoxy	ch3s
312	NH₃O	Ammonia Oxide	nh3o
313	H₂POH	Phosphinous acid	h2poh
314	H₃PO	Phosphine oxide	h3po
315	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
316	CH₃OH^-	Methyl alcohol anion	ch3oh-
317	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
318	H₂ONH₃	Water Ammonia Dimer	h2onh3
319	LiCl^-	lithium chloride anion	licl-
320	LiCl⁺	lithium chloride cation	licl+
321	NaF^-	sodium fluoride anion	naf-
322	KF	Potassium Fluoride	kf
323	NaCl^-	sodium chloride anion	nacl-
324	NaCl⁺	sodium chloride cation	nacl+
325	KCl	Potassium Chloride	kcl
326	CuF	Copper monofluoride	cuf
327	LiBr^-	lithium bromide anion	libr-
328	LiBr⁺	lithium bromide cation	libr+
329	CuCl	Copper monochloride	cucl
330	NaBr	Sodium Bromide	nabr
331	NaBr^-	sodium bromide anion	nabr-
332	NaBr⁺	sodium bromide cation	nabr+
333	KBr	Potassium Bromide	kbr
334	LiI	Lithium Iodide	lii
335	NaI	Sodium Iodide	nai
336	KI	Potassium Iodide	ki
337	LiF^-	lithium fluoride anion	lif-
338	BeF	Beryllium monofluoride	bef
339	BeF^-	Beryllium monofluoride anion	bef-
340	BeF⁺	Beryllium monofluoride cation	bef+
341	BeCl	beryllium monochloride	becl
342	MgF	Magnesium monofluoride	mgf
343	MgF^-	magnesium fluoride anion	mgf-
344	CaF	Calcium monofluoride	caf
345	MgCl	magnesium monochloride	mgcl
346	MgCl^-	magnesium monochloride anion	mgcl-
347	MgCl⁺	magnesium monochloride cation	mgcl+
348	CaCl	calcium monochloride	cacl
349	ZnF^-	Zinc monofluoride anion	znf-
350	ZnF⁺	Zinc monofluoride cation	znf+
351	ZnCl	Zinc monochloride	zncl
352	BeCl^-	beryllium monochloride anion	becl-
353	BeCl⁺	beryllium monochloride cation	becl+
354	BF^-	Boron monofluoride anion	bf-
355	BF⁺	Boron monofluoride cation	bf+
356	AlF^-	Aluminum monofluoride anion	alf-
357	AlF⁺	Aluminum monofluoride cation	alf+
358	BCl	boron monochloride	bcl
359	BCl^-	boron monochloride anion	bcl-
360	BCl⁺	boron monochloride cation	bcl+
361	AlCl	Aluminum monochloride	alcl
362	AlCl^-	aluminum monochloride anion	alcl-
363	AlCl⁺	aluminum monochloride cation	alcl+
364	ScF	Scandium monofluoride	scf
365	BBr	Boron monobromide	bbr
366	AlI	Aluminum monoiodide	ali
367	CF^-	carbon monofluoride anion	cf-
368	CF⁺	carbon monofluoride cation	cf+
369	CCl	carbon monochloride	ccl
370	CCl^-	carbon monochloride anion	ccl-
371	CCl⁺	carbon monochloride cation	ccl+
372	SiF^-	silicon monofluoride anion	sif-
373	SiCl^-	silicon monochloride anion	sicl-
374	SiCl⁺	silicon monochloride cation	sicl+
375	NF	nitrogen fluoride	nf
376	NF^-	nitrogen monofluorine anion	nf-
377	NF⁺	nitrogen monofluoirde cation	nf+
378	NCl^-	nitrogen monochloride anion	ncl-
379	NCl⁺	nitrogen monochloride cation	ncl+
380	PF	phosphorus monofluoride	pf
381	PF^-	phosphorus monofluoride anion	pf-
382	PF⁺	phosphorus monofluoride cation	pf+
383	PCl	phosphorus chloride	pcl
384	PCl^-	phosphorus monochloride anion	pcl-
385	PCl⁺	phosphorus monochloride cation	pcl+
386	AsF	Arsenic monofluoride	asf
387	NBr	nitrogen monobromide	nbr
388	SbF	Antimony monofluoride	sbf
389	SbCl	Antimony monochloride	sbcl
390	FO^-	flourine oxide anion	fo-
391	FO⁺	fluorine monoxide cation	fo+
392	ClO^-	chlorine monoxide anion	clo-
393	SF^-	sulfur monofluoride anion	sf-
394	SCl^-	sulfur monochloride anion	scl-
395	BrO^-	Bromine monoxide anion	bro-
396	SeF	Selenium monofluoride	sef
397	IO	Iodine monoxide	io
398	ClF^-	clorine monofluoride anion	clf-
399	Cl₂^-	chlorine diatomic anion	cl2-
400	BrF^-	bromine fluoride anion	brf-
401	BrF⁺	bromine fluoride cation	brf+
402	BrCl^-	bromine chloride anion	brcl-
403	BrCl⁺	bromine chloride cation	brcl+
404	IF	Iodine monofluoride	if
405	ICl	Iodine monochloride	icl
406	IBr	Iodine monobromide	ibr
407	I₂	Iodine diatomic	i2
408	I₂⁺	Iodine diatomic cation	i2+
409	HCCl	Chloromethylene	hccl
410	CHBr	bromomethylene	chbr
411	DOCl	Hypochlorous acid-d	docl
412	HOBr⁺	Hypobromous acid cation	hobr+
413	HOI	Hypoiodous acid	hoi
414	FHF	Hydrogen difluoride	fhf
415	FHF^-	Hydrogen difluoride anion	fhf-
416	NH₂F	monofluoroamine	nh2f
417	H₂F₂	Hydrogen fluoride dimer	h2f2
418	CD₃F	methylfluoride-d3	cd3f
419	CD₃Cl	methyl chloride d3	cd3cl
420	CH₃Cl⁺	Methyl chloride cation	ch3cl+
421	CH₃I	methyl iodide	ch3i
422	SiH₃I	Silyl Iodide	sih3i
423	Ne₂	Neon diatomic	ne2
424	Ne₂⁺	Neon diatomic cation	ne2+
425	Li₃	Lithium trimer	li3
426	Li₃⁺	Lithium trimer cation	li3+
427	C₃⁺	carbon trimer cation	c3+
428	C₃H₃	Propargyl radical	propargyl
429	C₃H₃^-	Propargyl anion	c3h3-
430	C₃H₃⁺	cyclopropenyl cation	cpr+
431	C₃H₃⁺	Propargyl cation	c3h3+
432	C₃H₅⁺	Allyl cation	allyl+
433	CH₃CHCH	1-propenyl radical	ch3chch
434	Zn(CH₃)₂	dimethyl zinc	dmz
435	C₃H₇⁺	cyclopropane, protonated	c3h7+
436	CuCN	Copper cyanide	cucn
437	CN₂	3H-Diazirin-3-ylidene	cn2
438	NCN	Cyanoimidogen	ncn
439	N₃^-	azide anion	n3-
440	HCCN	cyanomethylene	hccn
441	HCNN	diazomethyl radical	hcnn
442	CH₂N₂	diazirine	ch2n2
443	CH₂NN	diazomethane	ch2nn
444	NH₂CN	cyanamide	cyanamide
445	CH₃CN⁺	Acetonitrile cation	ch3cn+
446	CH₂CHNH	vinylazine	ch2chnh
447	CH₃CHN	methylmethaniminyl radical	ch3chn
448	NHCHNH₂	aminomethanimine	cn2h4
449	C₂H₅N	Aziridine	c2h5n
450	CH₂CHNH₂	aminoethene	aminoethene
451	CH₂NCH₃	N-methylmethanimine	nmm
452	CH₃CHNH	ethanimine	ethanimine
453	NH₂BHNH₂	diaminoborane	nh2bhnh2
454	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
455	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
456	Li₂O⁺	dilithium oxide cation	li2o+
457	CCO	Dicarbon monoxide	cco
458	CNO^-	fulminate	cno-
459	NCO^-	cyanate	nco-
460	SCN	thiocyanato radical	scn
461	SCN^-	thiocyanide anion	scn-
462	BO₂	Boron dioxide	bo2
463	BO₂^-	Boron dioxide anion	bo2-
464	BO₂⁺	Boron dioxide cation	bo2+
465	N₂O⁺	Nitrous oxide cation	n2o+
466	NNS	Nitrogen sulfide	nns
467	PPO	Phosphorus oxide phosphide	ppo
468	CO₂^-	Carbon dioxide anion	co2-
469	CO₂⁺	Carbon dioxide cation	co2+
470	OCS⁺	Carbonyl sulfide cation	cos+
471	SiO₂	silicon dioxide	sio2
472	CS₂^-	Carbon disulfide anion	cs2-
473	CS₂⁺	Carbon disulfide cation	cs2+
474	TiO₂	Titanium dioxide	tio2
475	SiS₂	Silicon disulfide	sis2
476	GeS₂	Germanium disulfide	ges2
477	CSe₂	Carbon diselenide	cse2
478	SCTe	Carbon sulfide Telluride	scte
479	NO₂^-	Nitrogen dioxide anion	no2-
480	PO₂	Phosphorus dioxide	po2
481	PO₂^-	Phosphorus dioxide anion	po2-
482	PO₂⁺	Phosphorus dioxide cation	po2+
483	AsO₂	Aresenic dioxide	aso2
484	O₃^-	Ozone anion	o3-
485	O₃⁺	Ozone cation	o3+
486	SO₂^-	Sulfur dioxide anion	so2-
487	SO₂⁺	Sulfur dioxide cation	so2+
488	S₃^-	Sulfur trimer anion	s3-
489	TeO₂	Tellurium Dioxide	teo2
490	CS₂H⁺	Carbon disulfide, protonated	cs2h+
491	HNCO	Isocyanic acid	hnco
492	HOCN	cyanic acid	hocn
493	HCO₂^-	formate anion	hco2-
494	HNNO	nitrosoazane	hnno
495	HCOO	formate neutral radical	hcoo
496	HOCO⁺	Hydrocarboxyl cation	hoco+
497	HNO₂	Nitrous acid	hno2
498	HNO₂⁺	nitrous acid cation	hno2+
499	CH₂CO⁺	Ketene cation	ch2co+
500	HCCOH	ethynol	hccoh
501	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
502	H₂O₃	Hydrogen trioxide	h2o3
503	NaOCH₃	Sodium methoxide	naoch3
504	CH₂CHO	Vinyloxy radical	ch2cho
505	CH₃CO	Acetyl radical	ch3co
506	CH₃CO^-	Acetyl anion	ch3co-
507	CH₃CO⁺	acetyl cation	ch3co+
508	CH₂OOH	CH2OOH radical	ch2ooh
509	CH₃OO	methylperoxy radical	ch3oo
510	CH₃OO^-	methylperoxy anion	ch3oo-
511	CH₃OO⁺	methylperoxy cation	ch3oo+
512	CH₂CHOH	ethenol	ch2choh
513	H₂CONH₂⁺	protonated formamide	h2conh2+
514	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
515	CH₂(OH)₂	methanediol	ch2o2h2
516	CH₃OOH	Methyl peroxide	ch3ooh
517	H₂OH₂CO	water formaldehyde dimer	h2oh2co
518	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
519	CH₃CH₂O	Ethoxy radical	ethoxy
520	CH₃OCH₂	methoxymethyl radical	ch3och2
521	CH₃OHH₂O	methanol water dimer	ch3ohh2o
522	H₂OCH₃OH	water methanol dimer	h2och3oh
523	ZnF₂	Zinc difluoride	znf2
524	ICN	Cyanogen iodide	icn
525	BeF₂	Beryllium fluoride	bef2
526	MgF₂	Magnesium fluoride	mgf2
527	BeCl₂	Beryllium chloride	becl2
528	MgCl₂	Magnesium dichloride	mgcl2
529	CaCl₂	Calcium Chloride	cacl2
530	ZnCl₂	Zinc dichloride	zncl2
531	CaF₂	Calcium difluoride	caf2
532	FCO	Carbonyl fluoride	fco
533	FCO⁺	Carbonyl fluoride cation	fco+
534	ClCO	carbonyl monochloride	clco
535	BrNO	Nitrosyl bromide	brno
536	INO	Nitrosyl iodide	ino
537	CF₂^-	Difluoromethylene anion	cf2-
538	CF₂⁺	Difluoromethylene cation	cf2+
539	CCl₂	dichloromethylene	ccl2
540	CCl₂^-	dichloromethylene anion	ccl2-
541	CCl₂⁺	dichloromethylene cation	ccl2+
542	SiCl₂	Dichlorosilylene	sicl2
543	FOO	Dioxygen monofluoride radical	foo
544	ClOO	chloroperoxy radical	cloo
545	ClOO⁺	chloroperoxy cation	cloo+
546	OClO⁺	Chlorine dioxide cation	oclo+
547	ClS₂	Sulfur chloride	cls2
548	NF₂	Difluoroamino radical	nf2
549	NF₂⁺	Difluoroamino cation	nf2+
550	SF₂^-	sulfur difluoride anion	sf2-
551	SF₂⁺	sulfur difluoride cation	sf2+
552	Cl₂O	Dichlorine monoxide	cl2o
553	BrOCl	Bromine hypochlorite	brocl
554	BrOBr	Bromine oxide	brobr
555	F₃^-	trifluoride anion	f3-
556	Cl₃^-	trichloride anion	cl3-
557	I₃^-	triiodide	i3-
558	HCCF⁺	fluoroacetylene cation	hccf+
559	COHCl	Formyl chloride	cohcl
560	COHBr	Formyl bromide	cohbr
561	BHF₂	Difluoroborane	bhf2
562	BHCl₂	Borane, dichloro-	bhcl2
563	HOClO	Chlorous acid	hoclo
564	CH₂FI	fluoroiodomethane	ch2fi
565	CH₂ClI	chloroiodomethane	ch2cli
566	CH₂BrI	bromoiodomethane	ch2bri
567	CH₂I₂	Diiodomethane	ch2i2
568	CH₂CHF⁺	fluoroethene cation	ch2chf+
569	C₂H₃I	Vinyl iodide	c2h3i
570	CH₃OCl	methyl hypochlorite	ch3ocl
571	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
572	C₂H₅I	Ethyl iodide	c2h5i
573	KrF₂	Krypton difluoride	krf2
574	XeF₂	Xenon difluoride	xef2
575	C₄⁺	Carbon tetramer cation	c4+
576	C₄H₄	cyclobutadiene	cbd
577	H₂CCCCH₂	Butatriene	h2cccch2
578	CH₂CHCHCH₂	1,3-Butadiene	c106990
579	CH₃CCCH₃	2-Butyne	c503173
580	CHCCH₂CH₃	1-Butyne	c107006
581	CH₃CHCHCH₂	methylallyl radical	c4h7
582	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
583	B(CH₃)₃	trimethylborane	bme3
584	Al(CH₃)₃	trimethyl aluminum	tma
585	C(CH₃)₃	Tert-butyl radical	tbutyl
586	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
587	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
588	SiH(CH₃)₃	trimethylsilane	trimsi
589	Li₃N	trilithium nitride	li3n
590	C₂N₂⁺	Cyanogen cation	c2n2+
591	P₄	Phosphorus tetramer	p4
592	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
593	CH₅N₃	Guanidine	guanidine
594	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
595	CH₆N₃⁺	guanidinium	ch6n3+
596	C₃H₇N	Azetidine	azet
597	C₂H₈N₂	Ethylenediamine	ethdiam
598	CH₃NHNHCH₃	dimethyl hydrazine	dmh
599	P(CH₃)₃	trimethylphosphine	tmp
600	As(CH₃)₃	trimethyl arsine	tmas
601	Li₂O₂	dilithium dioxide	li2o2
602	Na₂O₂	disodium dioxide	na2o2
603	B₂O₂	Diboron dioxide	b2o2
604	CO₃	Carbon trioxide	co3
605	CO₃^--	carbonate	co3--
606	NO₃	Nitrogen trioxide	no3
607	NO₃⁺	nitrogen trioxide cation	no3+
608	SO₃^-	Sulfur trioxide anion	so3-
609	SO₃⁺	Sulfur trioxide cation	so3+
610	SeO₃	selenium trioxide	seo3
611	TeO₃	Tellurium trioxide	teo3
612	HCO₃^-	bicarbonate anion	hco3-
613	HSO₃	Hydroxysulfonyl radical	hso3
614	C₂H₂CO	cyclopropenone	c2h2co
615	HCCCHO	2-propynal	hcccho
616	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
617	H₂CO₃	Carbonic acid	h2co3
618	H₂CS₃	thiocarbonic acid	h2cs3
619	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
620	C₂H₃NO	Nitrosoethylene	c2h3no
621	CH₃COO^-	acetate anion	ch3coo-
622	NH₂COOH	Carbamic acid	nh2cooh
623	H₃BO₃	Boric acid	h3bo3
624	H₃CO₃⁺	carbonic acid, protonated	h3co3+
625	C₃H₄O	2-Propyn-1-ol	c107197
626	C₃H₄O	allenol	c9000071
627	C₃H₄O	Methylketene	c6004440
628	NH₂CONH₂⁺	Urea cation	urea+
629	NH₂CSNH₂	Thiourea	thiourea
630	C₂H₄O₂	1,3-dioxetane	c2h4o2
631	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
632	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
633	HCOOHH₂O	Formic acid water dimer	hcoohh2o
634	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
635	C₂H₅OO	ethylperoxy radical	c2h5oo
636	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
637	C₃H₆O	2-Propen-1-ol	c107186
638	CH₃COCH₃	Acetone	acetone
639	CH₃COCH₃^-	acetone anion	ch3coch3-
640	CH₃CSCH₃	Thioacetone	ch3csch3
641	C₂H₆O₂	1,2-Ethanediol	ethdiol
642	CH₃OOCH₃	dimethylperoxide	dmp
643	CH₃SOCH₃	Dimethyl sulfoxide	dmso
644	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
645	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
646	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
647	HOCH₂CH₂NH₂	monoethanolamine	mea
648	C₃H₇SH	1-Propanethiol	prsh
649	CH₃CHSHCH₃	2-Propanethiol	isoprsh
650	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
651	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
652	Na₂F₂	Sodium Fluoride Dimer	na2f2
653	Na₂Cl₂	Disodium dichloride	na2cl2
654	C₂F₂	difluoroacetylene	c2f2
655	C₂Cl₂	dichloroacetylene	c2cl2
656	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
657	BrONO	Bromine nitrite	brono
658	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
659	COFCl	Carbonic chloride fluoride	cofcl
660	Cl₂CS	Thiophosgene	cl2cs
661	COBr₂	Carbonic dibromide	cobr2
662	BF₃^-	Borane, trifluoro- anion	bf3-
663	AlF₂Cl	Aluminum chloride difluoride	alclf2
664	ScF₃	Scandium trifluoride	ScF3
665	AlFCl₂	Aluminum dichloride fluoride	alcl2f
666	AlCl₃	Aluminum trichloride	alcl3
667	BBr₃	Boron tribromide	bbr3
668	AlBr₃	Aluminum Bromide	albr3
669	ClO₃	Chlorine trioxide	clo3
670	ClO₃^-	chlorate anion	clo3-
671	BrO₃^-	Bromate anion	bro3-
672	CF₃	Trifluoromethyl radical	cf3
673	CCl₃	Trichloromethyl radical	ccl3
674	CCl₃^-	Trichloromethyl anion	ccl3-
675	CCl₃⁺	Trichloromethyl cation	ccl3+
676	SiCl₃	trichlorosilyl radical	sicl3
677	SiCl₃⁺	trichlorosilyl cation	sicl3+
678	F₂SO	Thionyl Fluoride	f2so
679	FSSF	Difluorodisulfane	fssf
680	S₂F₂	Thio-thionyl fluoride	s2f2
681	SeOCl₂	selenium oxychloride	seocl2
682	NF₃^-	Nitrogen trifluoride anion	nf3-
683	NF₃⁺	Nitrogen trifluoride cation	nf3+
684	SbF₃	Antimony Trifluoride	sbf3
685	SbCl₃	Antimony Trichloride	sbcl3
686	AsBr₃	Arsenic tribromide	asbr3
687	NI₃	Nitrogen triiodide	ni3
688	PI₃	Phosphorus triiodide	pi3
689	ClSSCl	Disulfur dichloride	s2cl2
690	SF₃	Sulfur trifluoride	sf3
691	BrF₃	Bromine trifluoride	brf3
692	IF₃	iodone trifluoride	if3
693	CHF₂Cl	difluorochloromethane	chf2cl
694	CDCl₃	trichloromethane-d	cdcl3
695	CHF₂I	difluoroiodomethane	chf2i
696	CHFClI	fluorochloroiodomethane	chfcli
697	CHCl₂I	dichloroiodomethane	chcl2i
698	CHClBr₂	Methane, dibromochloro-	chclbr2
699	CHI₃	Iodoform	chi3
700	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
701	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
702	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
703	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
704	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
705	CH₂ClCHO	chloroacetaldehyde	ch2clcho
706	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
707	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
708	CH₂CFCH₃	2-fluoropropene	2fpro
709	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
710	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
711	CH₃CH₂CH₂Br	n-propyl bromide	prbr
712	CH₃CHBrCH₃	i-propyl bromide	iprbr
713	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
714	C₅H₅	cyclopentadienyl radical	c5h5
715	C₅H₅^-	cylopentadienyl anion	c5h5-
716	C₅H₆	1,3-Cyclopentadiene	c542927
717	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
718	C₅H₆	3-Penten-1-yne, (E)-	c2004695
719	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
720	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
721	C₅H₆	Cyclopropylacetylene	c6746947
722	C₅H₇	1,3-pentadienyl radical	pdyl
723	C₅H₇	cyclopentenyl radical	cpyl
724	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
725	C₅H₈	1,2-Pentadiene	c591957
726	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
727	C₅H₈	1,3-Pentadiene, (E)-	c2004708
728	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
729	C₅H₈	1,4-Pentadiene	c591935
730	C₅H₈	1-pentyne	a1pentyne
731	C₅H₈	2,3-Pentadiene	c591968
732	C₅H₈	Cyclobutane, methylene-	c1120565
733	C₅H₈	Cyclopentene	c142290
734	C₅H₈	Ethenylcyclopropane	c693867
735	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
736	C₅H₁₀	1-Butene, 2-methyl-	c563462
737	C₅H₁₀	2-Butene, 2-methyl-	c513359
738	C₅H₁₀	2-Pentene, (E)-	c646048
739	C₅H₁₀	2-Pentene, (Z)-	c627203
740	C₅H₁₀	Cyclopentane	c287923
741	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
742	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
743	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
744	C₅H₁₂	Butane, 2-methyl-	buta2
745	C₅H₁₂	Pentane	pentane
746	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
747	Si(CH₃)₄	tetramethylsilane	tms
748	N₂O₃	Dinitrogen trioxide	n2o3
749	C₃H₂N₂	Malononitrile	c3h2n2
750	CH₂N₄	1H-Tetrazole	1htz
751	C₃H₃N₂	imidazolyl radical	im
752	C₃H₃N₂^-	imidizolyl anion	im-
753	C₂H₃N₃	1H-1,2,4-Triazole	c288880
754	C₄H₄N	pyrrolide radical	c4h4n
755	C₄H₄N^-	pyrrolide anion	c4h4n-
756	C₃H₄N₂	1H-Pyrazole	1hpyraz
757	C₄H₅N	(E)-2-Butenenitrile	c627269
758	C₄H₅N	(Z)-2-Butenenitrile	c1190767
759	C₄H₅N	2H-pyrrole	pyrrole2
760	C₄H₅N	3H-pyrrole	pyrrole3
761	C₄H₅N	Cyclopropanecarbonitrile	c5500210
762	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
763	C₃H₆N₂	3-Aminopropionitrile	c151188
764	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
765	C₅H₈	Bicyclo[2.1.0]pentane	c185944
766	C₅H₈	Spiropentane	c157404
767	C₄H₉N	Cyclobutylamine	cbam
768	C₄H₉N	Pyrrolidine	pyrrolidine
769	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
770	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
771	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
772	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
773	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
774	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
775	C₃O₂⁺	Carbon suboxide cation	c3o2+
776	CaCO₃	Calcium Carbonate	caco3
777	ONONO	Nitrosyl nitrite	onono
778	PO₄^---	phosphate	po4---
779	SO₄^--	sulfate	so4--
780	HSO₄^-	bisulfate anion	hso4-
781	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
782	C₃H₂O₂	Propiolic acid	c3h2o2
783	CHOCOOH	oxo acetic acid	oaa
784	H₂SO₄	Sulfuric acid	h2so4
785	H₂SeO₄	Selenic acid	h2seo4
786	C₃H₃NO	Oxazole	oxazole
787	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
788	CH₃NO₃	Methyl nitrate	ch3no3
789	H₃PO₄	Phosphoric Acid	h3po4
790	C₄H₄O	Furan	furan
791	C₄H₄O⁺	Furan cation	furan+
792	C₄H₄S	Thiophene	furans
793	C₃H₄O₂	β–Propiolactone	beta
794	C₃H₄O₂	2-Propenoic acid	propenoic2
795	C₃H₄O₂	Methyl glyoxal	megly
796	C₃H₄O₂	propanedial	propanedial
797	C₃H₄O₂	propenalol	propenalol
798	HOCHCCHOH	allenediol	aldiol
799	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
800	C₂H₄O₃	trioxolane124	triox
801	HOCH₂COOH	Hydroxyacetic acid	hac
802	CH₂CHCONH₂	Acrylamide	c79061
803	CH₅N₃S	Hydrazinecarbothioamide	c79196
804	H₂NCH₂COOH	Glycine	glycine
805	C₄H₆O	cis-2-butenal	butenal2c
806	C₄H₆O	Cyclobutanone	cbutone
807	C₄H₆O	Furan, 2,3-dihydro-	furan23h
808	C₄H₆O	Furan, 2,5-dihydro-	furan25h
809	CH₂CHOCHCH₂	Vinyl ether	vinylether
810	CHOCHCHCH₃	2-Butenal	butenal2
811	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
812	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
813	C₂H₆N₂O	Urea, methyl-	c598505
814	C₃H₆O₂	1,3-Dioxolane	dioxolane
815	CH₃CH₂COOH	Propanoic Acid	propanoic
816	CH₃COOCH₃	methyl acetate	aame
817	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
818	C₃H₇NO	dimethylformamide	dmf
819	C₃H₇NO	Propanamide	propanam
820	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
821	C₄H₈O	Cyclobutanol	c2919235
822	C₄H₈O	Furan, tetrahydro-	thf
823	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
824	CH₃COCH₂CH₃	2-Butanone	buta2one
825	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
826	CHOCH₂CH₂CH₃	Butanal	butanal
827	C₃H₈O₂	1,3-Propanediol	c504632
828	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
829	C₃H₈O₂	Methane, dimethoxy-	c109875
830	C₃H₈O₂	Propylene glycol	c57556
831	C₃H₈S₂	1,3-Propanedithiol	c109808
832	C₄H₁₀O	1-Butanol	butanol1
833	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
834	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
835	C₄H₁₀O	Ethoxy ethane	etoet
836	C₄H₁₀O	Propane, 2-methoxy-	c598538
837	C₄H₁₀O⁺	1-Butanol cation	butanol1+
838	C₂H₅SC₂H₅	Diethyl sulfide	etset
839	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
840	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
841	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
842	FNO₃	Fluorine nitrate	fno3
843	ClONO₂	Chlorine nitrate	clono2
844	BrONO₂	Bromine nitrate	brono2
845	TiCl₄	Titanium tetrachloride	ticl4
846	ClO₄^-	perchlorate anion	clo4-
847	BF₄^-	tetrafluoroboron anion	bf4-
848	ClFO₃	Perchloryl fluoride	clfo3
849	SO₂Cl₂	Sulfuryl chloride	so2cl2
850	F₃NO	Nitrogen trifluoride oxide	f3no
851	F₃PO	Phosphoryl fluoride	pf3o
852	Cl₃PO	Phosphoryl chloride	pcl3o
853	CF₄	Carbon tetrafluoride	cf4
854	SiF₄	Silicon tetrafluoride	sif4
855	TiF₄	Titanium tetrafluoride	tif4
856	CFCl₃	Trichloromonofluoromethane	cfcl3
857	CCl₄	Carbon tetrachloride	ccl4
858	CCl₄⁺	Carbon tetrachloride cation	ccl4+
859	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
860	SiCl₄	Silane, tetrachloro-	sicl4
861	CF₃I	trifluoroiodomethane	cf3i
862	CBrCl₃	Methane, bromotrichloro-	cbrcl3
863	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
864	GeCl₄	Germanium Tetrachloride	gecl4
865	CCl₃I	trichloroiodomethane	ccl3i
866	CFClBrI	fluorochlorobromoiodomethane	cfclbri
867	CF₂I₂	difluorodiiodomethane	cf2i2
868	CCl₂I₂	dichlorodiiodomethane	ccl2i2
869	CBr₃I	tribromoiododmethane	cbr3i
870	GeBr₄	Germanium tetrabromide	gebr4
871	CI₄	tetraiodomethane	ci4
872	SiI₄	silicon tetraiodide	sii4
873	C₂HF₃	Trifluoroethylene	c2hf3
874	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
875	CHClCCl₂	Trichloroethylene	chclccl2
876	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
877	HClO₄	perchloric acid	hclo4
878	HSO₃F	Fluorosulfonic acid	hso3f
879	CF₃OH	trifluoromethanol	cf3oh
880	CHClCCHCl	1,3-dichloroallene	chclcchcl
881	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
882	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
883	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
884	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
885	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
886	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
887	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
888	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
889	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
890	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
891	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
892	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
893	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
894	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
895	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
896	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
897	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
898	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
899	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
900	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
901	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
902	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
903	C₄H₉F	1-fluorobutane	butaf1
904	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
905	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
906	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
907	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
908	XeF₄	Xenon tetrafluoride	xef4
909	C₆H₂	hexatriyne	c6h2
910	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
911	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
912	C₆H₄	Benzyne	benzyne
913	C₆H₅	phenyl	phenyl
914	C₆H₅^-	phenyl anion	phenyl-
915	C₆H₆	2,4-Hexadiyne	hexadiyne
916	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
917	C₆H₆	Benzene	benzene
918	C₆H₆	Trimethylenecycopropane	tmcp
919	C₆H₆⁺	Benzene cation	c6h6+
920	C₆H₈	(E)-hexa-1,3,5-triene	c821078
921	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
922	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
923	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
924	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
925	C₆H₈	3-Methylenecyclopentene	c930267
926	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
927	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
928	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
929	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
930	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
931	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
932	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
933	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
934	C₆H₁₀	1-Hexyne	hexyne1
935	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
936	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
937	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
938	C₆H₁₀	2-Hexyne	c764352
939	C₆H₁₀	cyclohexene	cyclohexene
940	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
941	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
942	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
943	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
944	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
945	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
946	C₆H₁₂	(E)-2-Hexene	e2hexene
947	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
948	C₆H₁₂	(E)-hex-3-ene	e3hexene
949	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
950	C₆H₁₂	(Z)-hex-2-ene	z2hexene
951	C₆H₁₂	(Z)-hex-3-ene	z3hexene
952	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
953	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
954	C₆H₁₂	3-methylenepentane	c760214
955	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
956	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
957	C₆H₁₂	Cyclohexane	cyclohexane
958	C₆H₁₂	Cyclopentane, methyl-	c96377
959	C₆H₁₂	Ethylcyclobutane	c4806615
960	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
961	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
962	C₆H₁₄	Hexane	hexane
963	C₆H₁₄	Pentane, 2-methyl-	penta2
964	C₆H₁₄	Pentane, 3-methyl-	penta3
965	C₄N₂	2-Butynedinitrile	c4n2
966	C₄H₂N₂	Fumaronitrile	c4h2n2
967	C₂H₂N₄	sym-tetrazine	ttz
968	C₃H₃N₃	1,3,5-Triazine	triazine135
969	CH₃N₅	5-Aminotetrazole	c4418615
970	C₄H₄N₂	1,3-Diazine	diazine13
971	C₄H₄N₂	Pyrazine	pyrazine
972	C₄H₄N₂	Pyridazine	pyridazine
973	C₄H₄N₂	Succinonitrile	c110612
974	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
975	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
976	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
977	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
978	C₅H₅N	E-2,4-pentadienenitrile	bdcn
979	C₅H₅N	Pyridine	pyridine
980	B₃N₃H₆	borazine	borazine
981	C₆H₆	Fulvene	fulvene
982	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
983	C₅H₇N	(E)-2-Pentenenitrile	c26294984
984	C₅H₇N	(E)-3-Pentenenitrile	c16529661
985	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
986	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
987	C₅H₇N	Cyclobutanecarbonitrile	c4426113
988	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
989	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
990	C₅H₉N	Pentanenitrile	c110598
991	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
992	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
993	C₅H₁₁N	Cyclopentanamine	cypentam
994	C₅H₁₁N	Piperidine	piper
995	C₄H₁₂N₂	1,2-Butanediamine	c4426486
996	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
997	Li₂CO₃	Lithium Carbonate	li2co3
998	Na₂CO₃	Sodium Carbonate	na2co3
999	C₂O₄^--	oxalate anion	c2o4
1000	N₂O₄	Dinitrogen tetroxide	n2o4
1001	C₂H₃NO₃	Oxamic acid	oxamic
1002	C₄H₄O₂	2(5H)-Furanone	furanone
1003	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1004	C₂H₄N₂O₂	Oxalamide	oxalamide
1005	C₂H₄CO₃	Ethylene carbonate	etco3
1006	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1007	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1008	C₂H₄O₄	Formic acid dimer	fadimer
1009	C₄H₅NO	3-Methylisoxazole	isox3m
1010	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1011	C₄H₅NS	4-Methylthiazole	c693958
1012	C₅H₆O	2-methylfuran	furan2m
1013	C₅H₆O	3-Methylfuran	furan3m
1014	C₅H₆S	Thiophene, 2-methyl-	c554143
1015	C₅H₆S	Thiophene, 3-methyl-	c616444
1016	C₄H₆O₂	2,3-Butanedione	c431038
1017	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1018	C₄H₆O₂	Crotonic Acid	crot
1019	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1020	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1021	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1022	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1023	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1024	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1025	C₄H₆OS	Vinyl sulfoxide	c1115157
1026	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1027	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1028	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1029	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1030	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1031	C₄H₇NO	2-Pyrrolidinone	c616455
1032	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1033	C₄H₇NO	Methacrylamide	c79390
1034	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1035	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1036	C₃H₇ONO	Propyl nitrite	prono
1037	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1038	CH₃CH(NH₂)COOH	Alanine	alanine
1039	CH₃NHCH₂COOH	Sarcosine	sarcosine
1040	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1041	NH₂COOC₂H₅	Urethane	urethane
1042	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1043	C₅H₈O	Cyclopentanone	c120923
1044	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1045	C₅H₈O	Methyl cyclopropyl ketone	c765435
1046	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1047	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1048	C₄H₈O₂	1,3-Dioxane	dioxan13
1049	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1050	C₄H₈O₂	1,4-Dioxane	dioxan14
1051	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1052	C₄H₈O₂	Ethyl acetate	c141786
1053	C₄H₈OS	s-Ethyl thioacetate	c625605
1054	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1055	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1056	C₄H₉NO	Butanamide	c541355
1057	C₄H₉NO	Propanamide, 2-methyl-	c563837
1058	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1059	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1060	C₅H₁₀O	2-methylbutyraldehyde	2meba
1061	C₅H₁₀O	2-Pentanone	mpk
1062	C₅H₁₀O	Cyclopentanol	c96413
1063	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1064	C₅H₁₀O	Pentanal	pal
1065	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1066	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1067	C₅H₁₀S	Cyclopentanethiol	c1679078
1068	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1069	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1070	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1071	C₄H₁₀O₂	1,3-Butanediol	budiol13
1072	C₄H₁₀O₂	1,4-Butanediol	budiol14
1073	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1074	C₄H₁₀OS	Diethyl sulfoxide	c70291
1075	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1076	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1077	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1078	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1079	C₅H₁₂O	1-Pentanol	pentanol1
1080	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1081	C₅H₁₂O	2-Pentanol	peol2
1082	C₅H₁₂O	3-Pentanol	pentan3ol
1083	C₅H₁₂O	Butane, 1-methoxy-	meobu
1084	C₅H₁₂O	Propane, 1-ethoxy-	proet
1085	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1086	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1087	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1088	C₅H₁₂S	1-Pentanethiol	c110667
1089	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1090	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1091	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1092	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1093	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1094	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1095	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1096	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1097	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1098	B₂F₄	Diboron tetrafluoride	b2f4
1099	B₂Cl₄	Diboron tetrachloride	b2cl4
1100	C₂F₄	Tetrafluoroethylene	c2f4
1101	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1102	C₂FCl₃	fluorotrichloroethene	c2fcl3
1103	C₂Cl₄	Tetrachloroethylene	c2cl4
1104	AsF₅	Arsenic pentafluoride	asf5
1105	PCl₅	Phosphorus pentachloride	pcl5
1106	SF₅	Sulfur pentafluoride	sf5
1107	SbCl₅	Antimony pentachloride	sbcl5
1108	BrF₅	bromine pentafluoride	brf5
1109	ClF₅	chlorinepentafluoride	clf5
1110	IF₅	pentafluoroiodine	if5
1111	CF₃CHO	trifluoroacetaldehyde	cf3cho
1112	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1113	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1114	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1115	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1116	CF₃COOH	trifluoroacetic acid	cf3cooh
1117	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1118	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1119	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1120	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1121	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1122	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1123	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1124	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1125	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1126	C₆H₅CH₂	benzyl radical	benzyl
1127	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
1128	C₆H₅CH₃	toluene	toluene
1129	C₇H₈	cycloheptatriene	cht
1130	C₇H₈	Norbornadiene	norbor
1131	C₇H₈	Quadricyclane	qucy
1132	C₇H₁₄	cycloheptane	c7h14
1133	C₇H₁₆	2-methylhexane	2mhex
1134	C₇H₁₆	3-methylhexane	hex3m
1135	C₇H₁₆	heptane	heptane
1136	C₆H₇N	2-Methylpyridine	mp
1137	C₆H₅NH₂	aniline	aniline
1138	C₆H₁₃N	2-Methylpiperidine	pip2m
1139	C₆H₁₃N	cyclohexanamine	cham
1140	C₆H₁₅N	triethylamine	tea
1141	N₂O₅	Dinitrogen pentoxide	n2o5
1142	C₄H₂O₃	Maleic Anhydride	malan
1143	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1144	C₅H₄O₂	furfural	furfural
1145	C₆H₅O	phenoxy radical	phenoxy
1146	C₅H₅NO	2(1H)-Pyridinone	c72762006
1147	C₅H₅NO	2(3H)-Pyridinone	c9000048
1148	C₅H₅NO	2(5H)-Pyridinone	c9000037
1149	C₅H₅NO	2-Pyridinol	c109104
1150	C₅H₅NO	3(2H)-Pyridinone	c9000004
1151	C₅H₅NO	3(4H)-Pyridinone	c9000026
1152	C₅H₅NO	3(6H)-Pyridinone	c9000015
1153	C₅H₅NO	3-Pyridinol	c109002
1154	C₅H₅NO	4(1H)-Pryidinone	c9000060
1155	C₅H₅NO	4(3H)-Pryidinone	c9000059
1156	C₅H₅NO	4-Pyridinol	c626642
1157	C₆H₅OH	phenol	phenol
1158	C₆H₆O	2,4-Cyclohexadienone	c24599573
1159	C₆H₆O	2,5-Cyclohexadienone	c5664335
1160	C₆H₅SH	Benzenethiol	phsh
1161	HO₂CCHNH₂CH₂OH	Serine	serine
1162	C₄H₈O₂S	Sulfolane	sulfolane
1163	CH(C₂H₃)₃	trivinyl methane	tvm
1164	C₆H₁₀O	cyclohexanone	chexo
1165	C₆H₁₂O	hexanal	c6h12o
1166	C₃H₇OC₃H₇	di-n-propyl ether	propr
1167	F₂CCCF₂	tetrafluoroallene	pfa
1168	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1169	PF₆^-	Hexafluorophosphate ion	pf6-
1170	SeF₆	Selenium hexafluoride	sef6
1171	SF₅Cl	sulfur chloropentafluoride	sf5cl
1172	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1173	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1174	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1175	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1176	C₆H₅F	Fluorobenzene	bzf
1177	C₆H₅Cl	chlorobenzene	bzcl
1178	C₆H₅Br	bromobenzene	bzbr
1179	C₈H₆	Calicene	calicene
1180	C₆H₅CCH	phenylacetylene	phac
1181	C₈H₆	benzocyclobutadiene	bcbd
1182	C₈H₆	Pentalene	pentalene
1183	C₆H₅CHCH₂	Styrene	styrene
1184	C₈H₈	cubane	cubane
1185	C₈H₈	cyclooctatetraene	cot
1186	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1187	CH₃C₆H₄CH₃	meta-xylene	mxylene
1188	CH₃C₆H₄CH₃	paraxylene	pxylene
1189	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1190	C₈H₁₆	cyclooctane	cyclooct
1191	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1192	C₈H₁₈	Octane	c8h18
1193	C₆H₅CN	phenyl cyanide	phcn
1194	C₆H₁₂N₂	Triethylenediamine	ted
1195	C₄O₄^--	squarate dianion	c4o4--
1196	S₈	Octasulfur	s8
1197	C₆H₄O₂	parabenzoquinone	pbq
1198	C₄H₄N₂O₂	Uracil	uracil
1199	C₆H₅OCH₃	Anisole	anisole
1200	C₆H₁₂O₂	Methyl pivalate	c598981
1201	C₆H₁₂O₂	Hexanoic acid	hexa
1202	C₄F₄	tetrafluorcyclobutadiene	c4f4
1203	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1204	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1205	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1206	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1207	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1208	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1209	C₂F₆	hexafluoroethane	c2f6
1210	IF₇	Iodine heptafluoride	if7
1211	C₆H₄F₂	metadifluorobenzene	mdfb
1212	C₆H₄F₂	orthodifluorobenzene	odfb
1213	C₆H₄F₂	1,4-difluorobenzene	pdfb
1214	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1215	C₉H₈	Indene	indene
1216	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1217	C₉H₁₂	n-propyl benzene	prbz
1218	C(CN)₄	tetracyanomethane	c5n4
1219	C₅H₄N₄	purine	purine
1220	C₈H₇N	Indole	indole
1221	C₃H₃N₃O₃	cyanuric acid	cyanuric
1222	C₆H₅NO₂	Nitrobenzene	c6h5no2
1223	C₆H₅COOH	benzoic acid	benzo
1224	CH₃COC₆H₅	acetophenone	acph
1225	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1226	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1227	C₁₀H₁₆	adamantane	adamantane
1228	C₆N₄	Tetracyanoethylene	tcne
1229	C₆N₄^-	tetracyanoethylene anion	tcne-
1230	C₁₀H₂₂	Decane	decane
1231	C₄F₆	perfluorobutadiene	c4f6
1232	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1233	C₃F₈	perfluoropropane	c3f8
1234	Fe(CO)₅	Iron pentacarbonyl	ipc
1235	Fe(C₅H₅)₂	ferrocene	fecp2
1236	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1237	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1238	C₁₂H₈	Acenaphthylene	acenaph
1239	C₁₂H₁₀	biphenyl	biphenyl
1240	C₁₂H₁₀	Heptalene	heptalene
1241	C₆H₁₂O₆	Inositol	inositol
1242	C₆F₆	hexafluorobenzene	c6f6
1243	C₁₃H₁₀	Fluorene	fluorene
1244	C₁₄H₁₀	Anthracene	anth
1245	C₁₄H₁₀	Phenanthrene	phenanthrene
1246	C₁₄H₁₄	Bibenzyl	bibenzyl
1247	C₁₂H₁₀N₂	azobenzene	azobenzene
1248	C₁₆H₁₀	Pyrene	pyrene
1249	C₁₈H₁₂	Tetracene	tetracene
1250	C₁₉H₁₆	Triphenylmethane	tpm
1251	C₂₄H₁₂	Coronene	coronene
1252	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