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

List of which calculations are completed at CCSD /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	Na	Sodium atom	²S	K_h
14	K	Potassium atom	²S	K_h
15	Cu	Copper atom	²S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	KH	Potassium hydride	¹Σ	C_∞v
19	Be	Beryllium atom	¹S	K_h
20	Be⁺	Beryllium atom cation	²S	K_h
21	Mg	Magnesium atom	¹S	K_h
22	Mg⁺	Magnesium atom cation	²S	K_h
23	Ca	Calcium atom	¹S	K_h
24	Zn	Zinc atom	¹S	K_h
25	MgH	magnesium monohydride	²Σ	C_∞v
26	ZnH⁺	Zinc, protonated
27	BeH₂⁺	Beryllium dihydride cation
28	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
29	B	Boron atom	²P	K_h
30	B	Boron atom	⁴P	K_h
31	B⁺	Boron atom cation	¹S	K_h
32	Al	Aluminum atom	²P	K_h
33	Al^-	Aluminum atom anion	³P	K_h
34	Al⁺	Aluminum atom cation	¹S	K_h
35	Ga	Gallium atom	²P
36	Ga^-	Gallium atom anion	³P	O_h
37	Ga⁺	Gallium atom cation	¹S
38	BH	Boron monohydride	¹Σ	C_∞v
39	BH	Boron monohydride	³Π	C_∞v
40	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
41	GaH	Gallium monohydride	¹Σ	C_∞v
42	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
43	BH₃⁺	boron trihydride cation	²B₂	C_2v
44	BH₃⁺	boron trihydride cation		C_2v
45	AlH₃	aluminum trihydride	¹A₁^'	D_3h
46	AlH₃^-	aluminum trihydride anion		C_3v
47	ScH₃	Scandium trihydride	¹A₁^'	D_3h
48	ScH₃	Scandium trihydride	¹A₁	C_3v
49	BH₄	borohydride	²B₂	C_2v
50	BH₄^-	borohydride anion	¹A₁	T_d
51	C	Carbon atom	³P₀	K_h
52	C	Carbon atom	³P₁	K_h
53	C^-	Carbon atom anion	²D	K_h
54	C⁺	Carbon atom cation	²P	K_h
55	Si	Silicon atom	³P	K_h
56	Si	Silicon atom	¹S	K_h
57	Si^-	Silicon atom anion	⁴S	K_h
58	Si⁺	Silicon atom cation	²P	K_h
59	Ge	Germanium atom	³P	K_h
60	Ge^-	Germanium anion	⁴S	K_h
61	Ge⁺	Germanium cation	²P	K_h
62	CH	Methylidyne	²Π_1/2	C_∞v
63	SiH	Silylidyne	²Π	C_∞v
64	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
65	GeH	germylidene	²Π	C_∞v
66	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
67	CH₂	Methylene	³B₁	C_2v
68	CH₂	Methylene	³Σ_G	D_∞h
69	CH₂^-	methylene anion	²B₁	C_2v
70	CH₂⁺	methylene cation	²A₁	C_2v
71	CH₂⁺	methylene cation	²Π	D_∞h
72	GeH₂	germylene	¹A₁	C_2v
73	CH₃^-	methyl anion	¹A₁	C_3v
74	CH₃⁺	methyl cation	¹A₁^'	D_3h
75	SiH₃	Silyl radical	²A₁	C_3v
76	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
77	GeH₃	Germyl radical	²A₁	C_3v
78	GeH₃⁺	germyl cation	¹A₁^'	D_3h
79	CH₄	Methane	¹A₁	T_d
80	CH₄^-	Methane anion	²A₁	T_d
81	CH₄^-	Methane anion	²A₁	C_3v
82	SiH₂D₂	silane-d2
83	SiH₄	Silane	¹A₁	T_d
84	GeH₄	Germane	¹A₁	T_d
85	SiH₅⁺	Silane, protonated
86	N	Nitrogen atom	⁴S	K_h
87	N	Nitrogen atom	²D	K_h
88	N⁺	Nitrogen atom cation	³P	K_h
89	P	Phosphorus atom	⁴S	K_h
90	V	Vanadium atom	⁴F	K_h
91	V⁺	Vanadium atom cation	⁵D	K_h
92	As	Arsenic atomic	⁴S	K_h
93	As^-	Arsenic anion	³P	K_h
94	As⁺	Arsenic cation	³P	K_h
95	PH	phosphorus monohydride	³Σ^-	C_∞v
96	AsH	Arsenic monohydride	³Σ	C_∞v
97	NH₂	Amino radical	²B₁	C_2v
98	NH₂⁺	Amino cation	³B₁	C_2v
99	NH₂⁺	Amino cation	¹A₁	C_2v
100	NH₃	Ammonia	¹A₁	C_3v
101	NH₃^-	Ammonia anion	²A₁	C_3v
102	NH₃⁺	ammonia cation	²A₂^"	D_3h
103	PH₃	Phosphine	¹A₁	C_3v
104	PH₃⁺	Phosphine cation	²A₁	C_3v
105	AsH₃	Arsine	¹A₁	C_3v
106	AsH₃⁺	Arsine cation	²A₁	C_3v
107	AsH₄⁺	Arsonium
108	NH₄	Ammonium radical
109	NH₄⁺	ammonium cation	¹A₁	T_d
110	PH₄	Phosphoranyl radical
111	PH₄⁺	phosphonium cation
112	O	Oxygen atom	³S	K_h
113	O⁺	Oxygen atom cation	⁴S	K_h
114	S	Sulfur atom	³P	K_h
115	S	Sulfur atom
116	S^-	Sulfur atom anion	²P	K_h
117	S⁺	Sulfur atom cation	⁴S	K_h
118	Se	Selenium atom	³P	K_h
119	Se^-	Selenium atom anion	²P	K_h
120	Se⁺	Selenium atom cation	⁴S	K_h
121	OH	Hydroxyl radical	²Π	C_∞v
122	OH^-	hydroxide anion	¹Σ	C_∞v
123	OH⁺	hydoxyl cation	³Σ	C_∞v
124	DS	Mercapto-d	²Π	C_∞v
125	HS	Mercapto radical	²Π	C_∞v
126	HS^-	mercapto anion	¹Σ	C_∞v
127	HS⁺	sulfur monohydride cation	³Σ	C_∞v
128	CrH	Chromium hydride	⁶Σ	C_∞v
129	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
130	HSe	Selenium monohydride	²Π	C_∞v
131	HSe^-	selenium monohydride anion	¹Σ	C_∞v
132	HSe⁺	selenium monohydride cation	³Σ	C_∞v
133	D₂O	Deuterium oxide	¹A₁	C_2v
134	H₂O	Water	¹A₁	C_2v
135	H₂O^-	water anion	²A₁	C_2v
136	H₂O^-	water anion	²A^'	C_s
137	H₂O⁺	water cation	²B₁	C_2v
138	HDO	Water-d1	¹A₁	C_2v
139	H₂S	Hydrogen sulfide	¹A₁	C_2v
140	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
141	H₂Se	Hydrogen selenide	¹A₁	C_2v
142	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
143	H₃O⁺	hydronium cation	¹A₁	C_3v
144	H₃S⁺	Sulfonium cation	¹A₁	C_3v
145	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
146	F	Fluorine atom	²P	K_h
147	F^-	Fluorine atom anion	¹S	K_h
148	F⁺	Fluorine atom cation	³S	K_h
149	F⁺	Fluorine atom cation	¹D	K_h
150	Cl	Chlorine atom	²P	K_h
151	Cl^-	Chlorine atom anion	¹S	K_h
152	Cl⁺	Chlorine atom cation	³P	K_h
153	Cl⁺	Chlorine atom cation	¹D	K_h
154	Br	Bromine atom	²P	K_h
155	Br^-	Bromine atom anion	¹S	K_h
156	Br⁺	Bromine atom cation	³P	K_h
157	HF	Hydrogen fluoride	¹Σ	C_∞v
158	HF^-	hydrogen fluoride anion	²Σ	C_∞v
159	HF⁺	hydrogen fluoride cation	²Π	C_∞v
160	HCl	Hydrogen chloride	¹Σ	C_∞v
161	HCl^-	hydrogen chloride anion	²Σ	C_∞v
162	HCl⁺	hydrogen chloride cation	²Π	C_∞v
163	HBr	hydrogen bromide	¹Σ	C_∞v
164	HBr^-	hydrogen bromide anion	²Σ	C_∞v
165	HBr⁺	hydrogen bromide cation	²Π	C_∞v
166	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
167	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
168	Ne	Neon atom	¹S	K_h
169	Ne	Neon atom
170	Ne⁺	Neon atom cation	²P	K_h
171	Ar	Argon atom	¹S	K_h
172	Kr	Krypton atom	¹S	K_h
173	Kr⁺	Krypton cation	²P	K_h
174	HeLi⁺	Helium Lithium cation
175	ArH⁺	Argon hydride cation	¹Σ	C_∞v
176	KrH⁺	Protonated Krypton	¹Σ	C_∞v
177	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
178	NaLi	lithium sodium	¹Σ	C_∞v
179	Na₂	Sodium diatomic	¹Σ_g	D_∞h
180	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
181	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
182	NaK⁺	Sodium Potassium diatomic cation		1
183	BeMg	Beryllium Magnesium	¹Σ	C_∞v
184	LiAl	Lithium Aluminum
185	NaAl	Sodium aluminum	¹Σ	C_∞v
186	B₂⁺	Boron diatomic cation	²Π	D_∞h
187	BAl	Boron Aluminum	³Σ	C_∞v
188	BGa	Boron Gallium	³Σ	C_∞v
189	AlGa	Aluminum Gallium	³Σ	C_∞v
190	AlGa	Aluminum Gallium	¹Σ	C_∞v
191	Ga₂	Gallium diatomic	³P_iu
192	HBBH	Diborane(2)	³Σ_G	D_∞h
193	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
194	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
195	B₂H₆	Diborane	¹A_g	D_2h
196	B₂H₆⁺	Diborane cation
197	Ga₂H₆	digallane	¹A_G	D_2h
198	CaC	Calcium monocarbide
199	AlC	Aluminum carbide	⁴Σ	C_∞v
200	BSi	Boron silicide	⁴Σ	C_∞v
201	BSi	Boron silicide	²Σ	C_∞v
202	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
203	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
204	GeC	Germanium monocarbide	¹Σ	C_∞v
205	SiGe	Silicon Germanium
206	C₂H	Ethynyl radical	²Σ	C_∞v
207	C₂H^-	Ethynyl anion	¹Σ	C_∞v
208	C₂H₂	Acetylene	¹Σ_g	D_∞h
209	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
210	C₂H₂⁺	acetylene cation
211	H₂CC^-	vinylidene anion
212	HCCH^-	acetylene anion
213	HCCH^-	acetylene anion
214	Si₂H₂	disilyne
215	Si₂H₂	disilyne
216	Si₂H₂	disilyne
217	Si₂H₂	disilyne
218	CH₃Li	methyl lithium	¹A₁	C_3v
219	CuCH₃	monomethyl copper	¹A₁	C_3v
220	CH₂BH	methyleneborane	¹A₁	C_2v
221	C₂H₃	vinyl	²A^'	C_s
222	C₂H₃^-	vinyl anion	¹A^'	C_s
223	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
224	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
225	C₂H₄	Ethylene	¹A_g	D_2h
226	C₂H₄⁺	Ethylene cation	²B₃	D₂
227	Si₂H₄	Disilene
228	Si₂H₄	Disilene
229	Si₂H₄	Disilene
230	CH₃BH₂	methylborane	¹A^'	C_s
231	C₂H₅	Ethyl radical	²A^'	C_s
232	C₂H₆	Ethane	¹A_1g	D_3d
233	Si₂H₆	disilane	¹E_u	D_3d
234	GeH₃CH₃	methyl germane	¹A₁	C_3v
235	LiN	Lithium Nitride	³Σ	C_∞v
236	LiP	Lithium monophosphide
237	LiP	Lithium monophosphide
238	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
239	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
240	MgN	Magnesium Nitride
241	MgN	Magnesium Nitride
242	BP	Boron monophosphide	³Π	C_∞v
243	BP	Boron monophosphide	¹Σ	C_∞v
244	GaP	Gallium monophosphide	³Σ	C_∞v
245	GaP	Gallium monophosphide	¹Σ	C_∞v
246	GaAs	Gallium arsenide	³Π
247	GaAs	Gallium arsenide	¹Σ
248	BN	boron nitride	³Π	C_∞v
249	AlN	Aluminum nitride	³Π_i	C_∞v
250	CN	Cyano radical	²Σ	C_∞v
251	CN^-	cyanide anion	¹Σ	C_∞v
252	SiP	Silicon monophosphide	²Π	C_∞v
253	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
254	N₂	Nitrogen diatomic
255	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
256	PN	Phosphorus mononitride	¹Σ	C_∞v
257	HNC	hydrogen isocyanide	¹Σ	C_∞v
258	HCN	Hydrogen cyanide	¹Σ	C_∞v
259	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
260	HNC⁺	hydrogen isocyanide cation
261	HCP	Phosphaethyne	¹Σ	C_∞v
262	HCP⁺	Phosphaethyne cation
263	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
264	LiNH₂	lithium amide
265	HBNH	Boranimine	¹Σ	C_∞v
266	H₂NN	Isodiazene
267	N₂H₂	(E)-diazene	¹A_g	C_2h
268	N₂H₂	(Z)-Diazene	¹A₁	C_2v
269	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
270	CH₂NH	Methanimine	¹A^'	C_s
271	CH₂NH⁺	Methanimine cation
272	CHNH₂	aminomethylene
273	CHNH₂⁺	Aminocarbene cation
274	CH₂PH	Phosphaethene	¹A^'	C_s
275	BH₂NH₂	Boranamine
276	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
277	N₂H₄	Hydrazine	¹A	C₂
278	N₂H₄⁺	hydrazine cation	²A_G	C_2h
279	CH₃NH₂	methyl amine	¹A^'	C_s
280	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
281	CH₃PH₂	Methyl phosphine	¹A^'	C_s
282	SiH₃NH₂	Silane, amino
283	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
284	BH₃PH₃	borane phosphine
285	BH₃NH₃	borane ammonia	¹A₁	C_3v
286	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
287	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
288	N₂H₇⁺	ammonia ammonium dimer
289	LiO	lithium oxide	²Σ	C_∞v
290	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
291	NaO	sodium monoxide	²Σ	C_∞v
292	NaS	Sodium sulfide	²Π	C_∞v
293	CuO	Copper Monoxide	²Π	C_∞v
294	LiSe	Lithium monoselenide
295	CaO	Calcium monoxide	¹Σ	C_∞v
296	CaS	Calcium sulfide	¹Σ	C_∞v
297	BO	boron monoxide	²Σ	C_∞v
298	GaO	Gallium monoxide	²Σ	C_∞v
299	GaS	Gallium monosulfide
300	CO	Carbon monoxide	¹Σ	C_∞v
301	CO^-	carbon monoxide anion	²Π	C_∞v
302	CO⁺	carbon monoxide cation	²Σ	C_∞v
303	CS	carbon monosulfide	¹Σ	C_∞v
304	SiO	Silicon monoxide	¹Σ	C_∞v
305	SiS	silicon monosulfide	¹Σ	C_∞v
306	TiO	Titanium monoxide	³Δ	C_∞v
307	CSe	Carbon monoselenide	¹Σ	C_∞v
308	GeO	Germanium monoxide	¹Σ	C_∞v
309	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
310	GeS	Germanium monosulfide	¹Σ	C_∞v
311	SiSe	Silicon Monoselenide
312	SiSe⁺	Silicon Monoselenide cation
313	GeSe	Germanium monoselenide
314	NO	Nitric oxide	²Π	C_∞v
315	NO^-	nitric oxide anion	³Σ	C_∞v
316	NO⁺	nitric oxide cation	¹Σ	C_∞v
317	NS	Mononitrogen monosulfide	²Π	C_∞v
318	PO	Phosphorus monoxide	²Π	C_∞v
319	PS	phosphorus sulfide	²Σ	C_∞v
320	NSe	Nitrogen monoselenide	²Π	C_∞v
321	AsS	Arsenic monosulfide	²Π	C_∞v
322	PSe	Phosphorus monoselenide	²Π	C_∞v
323	AsSe	Arsenic monoselenide	²Π	C_∞v
324	O₂	Oxygen diatomic	³Σ_g	D_∞h
325	O₂^-	oxygen diatomic anion	²Π	D_∞h
326	O₂^--	dioxygen dianion
327	SO	Sulfur monoxide	³Σ	C_∞v
328	SO	Sulfur monoxide	¹Σ	C_∞v
329	SO⁺	sulfur monoxide cation	²Π	C_∞v
330	S₂	Sulfur diatomic	³Σ_g	D_∞h
331	SeO	Selenium monoxide	³Σ	C_∞v
332	Se₂	Selenium diatomic	³Σ_g	D_∞h
333	LiOH	lithium hydroxide	¹Σ	C_∞v
334	KOH	Potassium hydroxide	¹Σ	C_∞v
335	BeOH	beryllium monohydroxide	²A^'	C_s
336	BeOH	beryllium monohydroxide	²Σ	C_∞v
337	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
338	HBO	Boron hydride oxide	¹Σ	C_∞v
339	HBS	hydrogen boron sulfide	¹Σ	C_∞v
340	COH	Hydroxymethylidyne
341	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
342	HCO	Formyl radical	²A^'	C_s
343	HCO^-	formyl anion	¹A^'	C_s
344	HCO⁺	Formyl cation	¹Σ	C_∞v
345	HNO	Nitrosyl hydride	¹A^'	C_s
346	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
347	NOH	Hydroxyimidogen	³A^"	C_s
348	NOH⁺	O-protonated nitric oxide	²A^'	C_s
349	HO₂	Hydroperoxy radical	²A^"	C_s
350	HO₂⁺	Hydroperoxy cation	³A^"	C_s
351	HSO⁺	Sulfur Monoxide, S-protonated
352	SOH	Sulfur Hydroxide
353	SOH⁺	Sulfur Monoxide, protonated
354	H₂CO	Formaldehyde	¹A₁	C_2v
355	H₂CO^-	formaldehyde anion	²A^'	C_s
356	H₂CO^-	formaldehyde anion
357	H₂CO⁺	formaldehyde cation	²B₂	C_2v
358	H₂CS	Thioformaldehyde	¹A₁	C_2v
359	H₂CS^-	thioformaldehyde anion
360	H₂CS^-	thioformaldehyde anion
361	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
362	H₂CSe	Selenoformaldehyde
363	H₂NO	nitroxide	²B₁	C_2v
364	H₂NO	nitroxide	²A^'	C_s
365	H₂O₂	Hydrogen peroxide	¹A	C₂
366	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
367	H₂OO	water oxide
368	HOSH	hydrogen thioperoxide
369	H₂S₂	Disulfane	¹A	C₂
370	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
371	H₂Se₂	hydrogen diselenide
372	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
373	CH₃O^-	methoxy anion	¹A₁	C_3v
374	CH₃O⁺	Methoxy cation	³A₁	C_3v
375	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
376	NH₂OH	hydroxylamine	¹A^'	C_s
377	NH₂OH⁺	Hydroxylamine cation
378	NH₂SH	Thiohydroxylamine
379	NH₂SH	Thiohydroxylamine
380	NH₃S	sulfidoazane
381	CH₃OH	Methyl alcohol	¹A^'	C_s
382	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
383	CH₃SH	Methanethiol	¹A^'	C_s
384	CH₃SH⁺	Methanethiol cation	²A^"	C_s
385	SiH₃OH	silanol
386	CH₃SeH	Methane selenol	¹A^'	C_s
387	NH₂OH₂⁺	protonated hydroxylamine
388	NH₃OH⁺	N-protonated hydroxylamine
389	H₂OH₂O	water dimer	¹A^'	C_s
390	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
391	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
392	LiF	lithium fluoride	¹Σ	C_∞v
393	LiCl	lithium chloride	¹Σ	C_∞v
394	NaF	sodium fluoride	¹Σ	C_∞v
395	NaF⁺	sodium fluoride cation	²Σ	C_∞v
396	NaCl	Sodium Chloride	¹Σ	C_∞v
397	CuF	Copper monofluoride	¹Σ	C_∞v
398	LiBr	Lithium Bromide	¹Σ	C_∞v
399	CuCl	Copper monochloride	¹Σ	C_∞v
400	NaBr	Sodium Bromide	¹Σ	C_∞v
401	LiF⁺	lithium fluoride cation	²Π	C_∞v
402	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
403	TiCl	Titanium Monochloride	⁴Σ	C_∞v
404	ZnF	Zinc monofluoride	²Σ	C_∞v
405	CaBr	Calcium monobromide
406	BF	Boron monofluoride	¹Σ	C_∞v
407	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
408	GaF	Gallium monofluoride	¹Σ	C_∞v
409	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
410	AlBr	Aluminum monobromide
411	GaCl	Gallium monochloride	¹Σ_G	C_∞v
412	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
413	GaBr	Gallium monobromide
414	CF	Fluoromethylidyne	²Π	C_∞v
415	SiF	silicon monofluoride	²Π	C_∞v
416	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
417	SiCl	Clorosilylidyne	²Π	C_∞v
418	CBr	Carbon monobromide	²Π	C_∞v
419	GeF	Germanium monofluoride	²Π	C_∞v
420	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
421	GeCl	Germanium monochloride	²Π	C_∞v
422	GeCl⁺	Germanium monochloride cation
423	SiBr	Silicon monobromide	²Π	C_∞v
424	SiBr⁺	Silicon monobromide cation
425	NCl	nitrogen monochloride	³Σ	C_∞v
426	AsCl	Arsenic monochloride	³Σ	C_∞v
427	PBr	Phosphorus monobromide
428	FO	Oxygen monofluoride	²Π	C_∞v
429	ClO	Monochlorine monoxide	²Π	C_∞v
430	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
431	SF	Monosulfur monofluoride	²Π	C_∞v
432	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
433	SCl	sulfur monochloride	²Π	C_∞v
434	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
435	BrO	Bromine monoxide	²Π	C_∞v
436	BrO⁺	Bromine monoxide cation
437	SBr	Sulfur monobromide radical
438	SBr⁺	Sulfur monobromide cation
439	SeCl	Selenium monochloride	²Π	C_∞v
440	SeBr	Selenium monobromide
441	BrCl	Bromine monochloride	¹Σ	C_∞v
442	F₂	Fluorine diatomic	¹Σ_g	D_∞h
443	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
444	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
445	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
446	ClF⁺	clorine monofluoride cation	²Π	C_∞v
447	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
448	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
449	BrF	Bromine monofluoride	¹Σ	C_∞v
450	Br₂	Bromine diatomic	¹Σ_g	D_∞h
451	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
452	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
453	HCF	Fluoromethylene	¹A^'	C_s
454	HCF	Fluoromethylene	³A^"	C_s
455	HSiF	fluorosilylene
456	HSiCl	Chlorosilylene
457	HSiBr	monobromosilylene
458	HOF	Hypofluorous acid	¹A^'	C_s
459	HOCl	hypochlorous acid	¹A^'	C_s
460	HOCl⁺	hypochlorous acid cation
461	HOBr	Hypobromous acid	¹A^'	C_s
462	F₂H⁺	Fluorine, protonated	¹A^'	C_s
463	ClFH⁺	Chlorine fluoride, F-protonated
464	FClH⁺	Chlorine fluoride, Cl-protonated
465	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
466	CH₂Br	bromomethyl radical
467	CH₂F	fluoromethyl radical	²A	C_s
468	CH₂F⁺	fluoromethyl cation
469	CH₂Cl⁺	chloromethyl cation
470	CH₂Cl	chloromethyl radical	²A^'	C_s
471	CH₂Cl	chloromethyl radical	²B₁	C_2v
472	NH₂Cl	chloramine	¹A^'	C_s
473	CH₃F⁺	methyl fluoride cation
474	CH₃F	Methyl fluoride	¹A₁	C_3v
475	CH₃Cl	Methyl chloride	¹A₁	C_3v
476	CH₃Cl⁺	Methyl chloride cation
477	SiH₃F	monofluorosilane	¹A₁	C_3v
478	SiH₃Cl	chlorosilane	¹A₁	C₁
479	CH₃Br	methyl bromide	¹A₁	C_3v
480	GeH₃F	monofluorogermane
481	GeH₃Cl	monochlorogermane
482	SiH₃Br	bromosilane	¹A₁	C_3v
483	NH₃Cl⁺	protonated monochloroammonia
484	CH₃ClH⁺	methyl chloride, protonated
485	NH₄Cl	Ammonium chloride
486	LiNe⁺	Lithium Neon cation
487	Ar₂	Argon diatomic	¹S_g	D_∞h
488	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
489	C₃	carbon trimer	¹Σ_g	D_∞h
490	C₃	carbon trimer	¹A₁	C_2v
491	SiC₂	Silicon dicarbide
492	C₃H₃	cyclopropenyl radical	²A^'	C_s
493	C₃H₄	cyclopropene	¹A₁	C_2v
494	CH₂CCH₂	allene	¹A₁	D_2d
495	CH₃CCH	propyne	¹A^'	C_3v
496	C₃H₅	Allyl radical	²A₂	C_2v
497	C₃H₆	Cyclopropane	¹A₁^'	D_3h
498	CH₂CHCH₃	Propene	¹A^'	C_s
499	C₃H₇	n-Propyl radical	²A^"	C₁
500	C₃H₇⁺	cyclopropane, protonated
501	CH₃CHCH₃	Isopropyl radical	²A	C₂
502	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
503	C₃H₈	Propane	¹A₁	C_2v
504	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
505	Si₃H₈	trisilane
506	LiCN	lithium cyanide	¹Σ	C*V LiCN
507	LiCN	lithium cyanide	¹A^'	C_s
508	LiCN	lithium cyanide	¹Σ	C*V LiNC
509	NaCN	Sodium Cyanide	¹Σ	C_∞v
510	NaCN	Sodium Cyanide	¹A	C_s
511	NaCN	Sodium Cyanide	¹Σ	C_∞v
512	KCN	Potassium cyanide	¹Σ	C_∞v
513	KCN	Potassium cyanide	¹Σ	C_∞v
514	KCN	Potassium cyanide	¹A^'	C_s
515	ZnCN	Zinc monocyanide	²Σ	C_∞v
516	ZnNC	Zinc isocyanide	²Σ	C_∞v
517	AlCN	Aluminum monocyanide
518	AlNC	Aluminum isocyanide
519	CNN	Diazocarbene
520	N₃	azide radical	²Π_g	D_∞h
521	N₃⁺	azide cation	³Σ_g	D_∞h
522	N₃⁺	azide cation	³Σ	C_∞v
523	HCCN	cyanomethylene
524	HN₃	hydrogen azide	¹A^'	C_s
525	HN₃⁺	Hydrazoic acid cation
526	HNCNH	diiminomethane	¹A	C₂
527	HNNNH⁺	1,2-Triazadienium
528	NH₂NN⁺	hydrazoic acid, protonated
529	CH₃CN	Acetonitrile	¹A₁	C_3v
530	CH₃CN^-	acetonitrile anion	²E	C_3v
531	CH₃CN^-	acetonitrile anion	²A^'	C_s
532	CH₃NC	methyl isocyanide	¹A₁	C_3v
533	CHNCH₂	2H-Azirine
534	CHNHCH	1H-Azirine
535	H₂CCNH	Ethenimine
536	H₂CNCH	methyleneaminomethylene
537	HCCNH₂	Ethynamine
538	HCNCH₂⁺	2H-Azirine cation
539	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
540	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
541	NH₂CNH⁺	cyanamide, cn protonated
542	NH₃CN⁺	cyanamide, amine protonated
543	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
544	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
545	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
546	CH₃CH₂NH₂	Ethylamine
547	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
548	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
549	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
550	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
551	Li₂O	dilithium oxide	¹Σ_g	D_∞h
552	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
553	Li₂S	dilithium sulfide	¹A₁	C_2v
554	Na₂O	disodium monoxide	¹Σ_g	Linear
555	Na₂O	disodium monoxide	¹A₁	C_2v
556	Na₂S	Sodium sulfide
557	Na₂S	Sodium sulfide
558	LiO₂	Lithium dioxide
559	NaO₂	Sodium superoxide
560	NCO	isocyanato radical	²Π	C_∞v
561	N₂O	Nitrous oxide	¹Σ	C_∞v
562	N₂O^-	Nitrous oxide anion	²A^'	C_s
563	CO₂	Carbon dioxide	¹Σ_g	D_∞h
564	OCS	Carbonyl sulfide	¹Σ	C_∞v
565	CS₂	Carbon disulfide	¹Σ_g	D_∞h
566	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
567	OCSe	Carbonyl selenide	¹Σ	C_∞v
568	SCSe	Carbon sulfide selenide
569	NO₂	Nitrogen dioxide	²A₁	C_2v
570	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
571	NSO	sulfinyl amidogen
572	SNO	Nitrogen oxide sulfide
573	O₃	Ozone	¹A₁	C_s
574	SO₂	Sulfur dioxide	¹A₁	C_2v
575	SSO	Disulfur monoxide	¹A^'	C_s
576	S₃	Sulfur trimer	¹A₁	C_2v
577	S₃	Sulfur trimer
578	S₃⁺	Sulfur trimer cation	²B₂	C_2v
579	SeO₂	Selenium dioxide	¹A₁	C_2v
580	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
581	HCCO	ketenyl radical	²Π	C_∞v
582	HCCO	ketenyl radical	²A^"	C_s
583	HCNO	fulminic acid	¹Σ	C_∞v
584	HCNO	fulminic acid	¹A^'	C_s
585	HNCS	Isothiocyanic acid
586	HSCN	thiocyanic acid	¹A^'	C_s
587	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
588	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
589	HOCO	Hydrocarboxyl radical	¹A^'	cis
590	HOCO	Hydrocarboxyl radical	¹A^'	trans
591	O₃H⁺	protonated ozone	¹A^'	C_s
592	O₃H⁺	protonated ozone
593	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
594	C₂H₂O	Oxirene	¹A₁	C_2v
595	CH₂CO	Ketene	¹A₁	C_2v
596	CH₂CS	Thioketene
597	Be(OH)₂	Beryllium hydroxide
598	Be(OH)₂	Beryllium hydroxide
599	NH₂NO	Nitrosamide	¹A	C₁
600	CH₂O₂	Dioxirane	¹A₁	C_2v
601	H₂COO	Dioxymethyl radical	²A^'	C_s
602	H₂COO⁺	dioxymethyl cation	²A^'	C_s
603	HCOOH	Formic acid	¹A^'	C_s
604	HCOOH	Formic acid
605	HSSSH	trisulfane	¹A^'	C_s
606	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
607	BH₃CO	Borane carbonyl	¹A₁	C_3v
608	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
609	CH₂COH⁺	ketene, protonated
610	CH₂NOH	formaldoxime	¹A^'	C_s
611	CH₃NO	nitrosomethane	¹A^'	C_s
612	CHONH₂	formamide	¹A^'	Planar
613	CHONH₂	formamide	¹A	Non-Planar
614	CNOH₃	1,2-oxaziridine	¹A	C₁
615	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
616	CHSNH₂	thioformamide
617	NHCHSH	Methanimidothioic acid
618	C₂H₄O	Ethylene oxide	¹A₁	C_2v
619	C₂H₄O⁺	ethylene oxide cation
620	CH₃CHO	Acetaldehyde	¹A^'	C_s
621	CH₃CHO⁺	acetaldehyde cation
622	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
623	C₂H₄S	Thiirane	¹A₁	C_2v
624	CH₂CHSH	Ethenethiol
625	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
626	NH₂CHOH⁺	Formamide, O-protonated
627	CH₃SSH	Hydrogen methyl disulfide
628	HSCH₂SH	Methanedithiol
629	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
630	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
631	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
632	NH₂CH₂OH	aminomethanol
633	CH₃CH₂OH	Ethanol	¹A^'	C_s
634	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
635	CH₃CH₂SH	ethanethiol	¹A^'	C_s
636	CH₃CH₂SH	ethanethiol	¹A	C₁
637	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
638	CH₃SCH₃⁺	dimethyl sulfide cation
639	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
640	CuF₂	Copper difluoride	²Π_g	D_∞h
641	CNF	iso cyanogen fluoride	¹Σ	C_∞v
642	FCN	Cyanogen fluoride	¹Σ	C_∞v
643	ClCN	chlorocyanogen	¹Σ	C_∞v
644	BrCN	Cyanogen bromide	¹Σ	C_∞v
645	FBO	Boron monofluoride monoxide
646	BeBr₂	Beryllium bromide
647	CaBr₂	Calcium dibromide
648	CaF₂	Calcium difluoride	¹Σ_g	C_2v
649	BF₂	Boron difluoride radical	²A₁	C_2v
650	FNO	Nitrosyl fluoride	¹A^'	C_s
651	ClNO	Nitrosyl chloride	¹A^'	C_s
652	FNS	Thionitrosyl fluoride	¹A^'	C_s
653	FSN	Thiazyl fluoride	¹A^'	C_s
654	OPCl	Phosphorus oxychloride
655	CF₂	Difluoromethylene	¹A₁	D_∞h
656	CFCl	chlorofluoromethylene	¹A^'	C_s
657	SiF₂	Silicon difluoride	¹A₁	C_2v
658	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
659	GeF₂	Germanium difluoride	¹A₁	C_2v
660	GeCl₂	Germanium dichloride	¹A₁	C_2v
661	CBr₂	dibromomethylene	¹A₁	C_2v
662	CBr₂	dibromomethylene	³B₁	C_2v
663	FOO⁺	Fluorine dioxide cation
664	OClO	Chlorine dioxide	²B₁	D_∞h
665	OClO^-	Chlorine dioxide anion	¹A^'	C_s
666	ClSO	Sulfur chloride oxide	²A^"	C_s
667	BrOO	Bromine dioxide
668	PF₂	Phosphorus difluoride
669	PF₂⁺	Phosphorus difluoride cation
670	FClO	chlorosyl fluoride	¹A^'	C_s
671	F₂O	Difluorine monoxide	¹A₁	C_2v
672	ClOF	Chlorine hypofluorite	¹A^'	C_s
673	SF₂	sulfur difluoride	¹A₁	C_2v
674	SCl₂	Sulfur dichloride	¹A₁	C_2v
675	SeF₂	Selenium difluoride
676	SeCl₂	Selenium Dichloride
677	SBr₂	Sulfur dibromide
678	SeBr₂	Selenium dibromide
679	Br₃^-	tribromide anion
680	SFCl	Sulfur chloride fluoride
681	HCCF	Fluoroacetylene	¹Σ	C_∞v
682	HCCCl	Chloroacetylene	¹Σ	C_∞v
683	HCCBr	bromoacetylene	¹Σ	C_∞v
684	HFCO	formyl fluoride	¹A^'	C_s
685	HFCO⁺	formyl fluoride cation	²A^'	C_s
686	CHCl₂	dichloromethyl radical	²B₁	C_2v
687	CHCl₂	dichloromethyl radical	²A^'	C_s
688	CHF₂	difluoromethyl radical	²A	C_s
689	CHF₂⁺	difluoromethyl cation
690	CHFCl	Chlorofluoromethyl radical
691	CHFCl⁺	Chlorofluoromethyl cation
692	CHCl₂⁺	dichloromethyl cation
693	CHBr₂	dibromomethyl radical
694	NHF₂	difluoramine
695	NHCl₂	dichloroamine
696	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
697	CH₂FCl	fluorochloromethane	¹A^'	C_s
698	SiH₂F₂	difluorosilane
699	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
700	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
701	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
702	CH₂Br₂	dibromomethane	¹A₁	C_2v
703	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
704	CH₃MgBr	Methyl Magnesium Bromide
705	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
706	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
707	C₂H₃Br	vinyl bromide	¹A^'	C_s
708	CH₂FOH	fluoromethanol
709	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
710	CHClCH₃	1-chloroethyl radical	²A	C₁
711	C₂H₅F	fluoroethane	¹A^'	C_s
712	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
713	C₂H₅Br	Ethyl bromide	¹A^'	C_s
714	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
715	C₄	Carbon tetramer	³Σ_g	D_∞h
716	C₄	Carbon tetramer
717	C₄H₂	Diacetylene	¹Σ_g	D_∞h
718	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
719	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
720	C₄H₄	Tetrahedrane
721	C₄H₆	1-Methylcyclopropene	¹A	C₁
722	C₄H₆	Cyclobutene	¹A₁	C_2v
723	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
724	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
725	C₄H₈	methylcyclopropane	¹A^'	C_s
726	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
727	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
728	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
729	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
730	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
731	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
732	C₂N₂	Cyanogen	¹Σ_g	D_∞h
733	As₄	Arsenic tetramer	¹A₁	T_d
734	HCCCN	Cyanoacetylene	¹Σ	C_∞v
735	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
736	H₂CNCN	cyanamide, methylene
737	HNCCNH	Ethenediimine
738	C₃H₃N	acrylonitrile	¹A^'	C_s
739	CH₃N₃	methyl azide	¹A^'	C_s
740	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
741	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
742	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
743	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
744	C₂H₅CN	ethyl cyanide	¹A^'	C_s
745	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
746	H₂NCHCHNH₂	diaminoethylene
747	C₃H₇N	Cyclopropylamine	¹A^'	C₁
748	CH₇N₃	triaminomethane
749	C₄H₈	cyclobutane	¹A₁	D_2d
750	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
751	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
752	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
753	N(SiH₃)₃	trisilylamine
754	(CH₃)₃NH⁺	protonated trimethyl amine
755	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
756	Na₂O₂	disodium dioxide
757	K₂O₂	dipotassium dioxide
758	C₃O	Tricarbon monoxide	¹Σ	C_∞v
759	ONNO	NO dimer	¹A_g	trans C2H
760	ONNO	NO dimer	¹A₁	cis C2V
761	S₂N₂	Disulfur dinitride	¹A_G	D_2h
762	CS₃^--	Carbonotrithioate
763	NO₃^-	nitrate anion	¹A₁^'	D_3h
764	SO₃	Sulfur trioxide	¹A₁^'	D_3h
765	SO₃^--	Sulfate dianion
766	S₄	Sulfur tetramer
767	S₄	Sulfur tetramer
768	S₄	Sulfur tetramer
769	HNO₃	Nitric acid	¹A^'	C_s
770	NH₂NO₂	nitramide	¹A^'	C_s
771	C₃H₂O	Propadienal
772	C₃H₂O	Propadienal
773	C₂H₂O₂	Ethanedial	¹A_g	C_2h
774	H₂SO₃	Sulfurous acid	¹A^'	C_s
775	C₂H₃NO	Nitrosoethylene
776	CH₃NCO	methylisocyante
777	HOCH₂CN	cyanomethanol
778	CH₃NO₂	Methane, nitro-	¹A^'	C_s
779	CH₃ONO	Methyl nitrite	¹A^'	C₁
780	H₃AlO₃	Aluminum hydroxide
781	C₃H₄O	Cyclopropanone	¹A₁	C_2v
782	CH₂CHCHO	Acrolein	¹A^'	C_s
783	CH₂CHCHO	Acrolein
784	NH₂CONH₂	Urea	¹A	C₂
785	NH₂CONH₂	Urea	¹A₁	C_2v
786	CH₃COOH	Acetic acid	¹A^'	C_s
787	CH₃OCHO	methyl formate	¹A^'	C_s
788	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
789	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
790	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
791	CH₃COCH₂	Acetonyl radical	²A^"	C_s
792	CH₂C(OH)NH₂	1-amino vinyl alchohol
793	CH₃C(OH)=NH	Ethaninidic acid
794	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
795	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
796	CH₃CONH₂	Acetamide	¹A^'	C₁
797	HCONHCH₃	N-methylformamide	¹A^'	CS cis
798	HCONHCH₃	N-methylformamide	¹A^'	CS trans
799	CH₃CSNH₂	Ethanethioamide
800	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
801	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
802	C₃H₅OH	Cyclopropanol	¹A	C₁
803	C₃H₆O	Acetone enol	¹A^'	C_s
804	C₃H₆O	Oxetane	¹A₁	C_2v
805	C₃H₆O	Oxetane	¹A^'	C_s
806	C₃H₆O	Propylene oxide	¹A	C₁
807	CH₃CH₂CHO	Propanal	¹A^'	C_s
808	C₃H₆S	Thietane	¹A^'	C_s
809	C₃H₆S	Thiirane, methyl-	¹A	C₁
810	C₃H₇OH	1-Propanol	¹A^'	C_s
811	C₃H₇OH	1-Propanol
812	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
813	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
814	Li₂F₂	Lithium fluoride dimer
815	FNO₂	Nitryl fluoride	¹A₁	C_2v
816	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
817	ClNO₂	Nitryl chloride	¹A₁	C_2v
818	ClONO	chlorine nitrite	¹A^'	CS cis
819	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
820	CF₂O	Carbonic difluoride	¹A₁	C_2v
821	CF₂O⁺	Carbonic difluoride cation
822	CCl₂O	Phosgene	¹A₁	C_2v
823	BF₃	Borane, trifluoro-	¹A^'	D_3h
824	BF₃⁺	boron trifluoride cation
825	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
826	BClF₂	Chlorodifluoroborane
827	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
828	BCl₃⁺	Boron Trichloride cation
829	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
830	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
831	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
832	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
833	CF₂Cl	difluorochloromethyl radical
834	SiF₃	Silicon trifluoride radical	²A₁	C_3v
835	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
836	CFCl₂	dichlorofluoromethyl radical
837	CBr₃	tribromomethyl radical
838	FOOF	Perfluoroperoxide	¹A	C₂
839	ClO₂F	Chloryl fluoride	¹A^'	C_s
840	ClOOCl	Dichlorine dioxide	¹A	C₂
841	SOCl₂	thionyl chloride	¹A^'	C_s
842	SSCl₂	Thiothionyl chloride
843	NF₃	Nitrogen trifluoride	¹A₁	C_3v
844	PF₃	Phosphorus trifluoride	¹A₁	C_3v
845	NCl₃	nitrogen trichloride	¹A₁	C_3v
846	AsF₃	Arsenic trifluoride	¹A₁	C_3v
847	PCl₃	Phosphorus trichloride	¹A₁	C_3v
848	AsCl₃	Arsenous trichloride	¹A₁	C_3v
849	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
850	PBr₃	Phosphorus tribromide	¹A₁	C_3v
851	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
852	ClF₃	Chlorine trifluoride	¹A₁	C_2v
853	HClO₃	Chloric Acid	¹A^'	C_s
854	HClO₃	Chloric Acid	¹A	C₁
855	CHF₃	Methane, trifluoro-	¹A₁	C_3v
856	SiHF₃	trifluorosilane
857	CHFCl₂	fluorodichloromethane	¹A^'	C_s
858	CHCl₃	Chloroform	¹A₁	C_3v
859	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
860	SiHCl₃	Trichlorosilane	¹A₁	C_3v
861	CHFClBr	fluorochlorobromomethane	¹A	C₁
862	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
863	CHBr₂F	dibromofluoromethane
864	CHBr₃	bromoform	¹A₁	C_3v
865	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
866	AsF₃H⁺	Arsenic trifluoride, protonated
867	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
868	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
869	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
870	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
871	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
872	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
873	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
874	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
875	CH₃COF	Acetyl fluoride	¹A^'	NULL
876	CH₃COCl	Acetyl Chloride	¹A^'	C_s
877	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
878	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
879	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
880	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
881	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
882	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
883	CH₂BrCH₂Cl	1-bromo-2-chloroethane
884	CH₂BrCH₂Cl	1-bromo-2-chloroethane
885	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
886	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
887	CH₂CHCH₂F	Allyl Fluoride
888	CH₂CHCH₂F	Allyl Fluoride
889	CH₃CHCHF	trans-1-Fluoro-1-propene
890	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
891	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
892	CH₂FCH₂OH	2-fluoroethanol
893	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
894	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
895	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
896	CH₂FCH₂CH₃	1-Fluoropropane
897	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
898	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
899	B₅H₉	pentaborane9
900	C₅H₄	pentatetraene
901	C₅H₆	Propellane	¹A₁	D_3h
902	C₅H₈	Bicyclo[1.1.1]pentane
903	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
904	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
905	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
906	C₄H₅N	Pyrrole	¹A₁	C_2v
907	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
908	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
909	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
910	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
911	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
912	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
913	B₂O₃	diboron trioxide
914	B₂O₃	diboron trioxide
915	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
916	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
917	CaCO₃	Calcium Carbonate	¹A₁	C_2v
918	HOONO₂	peroxy nitric acid	¹A	C₁
919	CHOOCHO	diformyl ether
920	C₃H₃NO	Isoxazole	¹A^'	C_s
921	C₃H₃NS	Thiazole
922	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
923	C₄H₄Se	selenophene
924	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
925	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
926	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
927	CH₂CHSCHCH₂	Divinyl sulfide
928	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
929	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
930	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
931	C₄H₁₀O	1-Butanol	¹A^'	C_s
932	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
933	C₄H₁₀O	Methyl propyl ether	¹A	C₁
934	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
935	C₄H₉SH	1-Butanethiol
936	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
937	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
938	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
939	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
940	GeF₄	Germanium tetrafluoride	¹A₁	T_d
941	CBrCl₂F	bromodichlorofluoromethane
942	CBr₂ClF	dibromochlorofluoromethane
943	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
944	CFBr₃	fluorotribromomethane	¹A₁	C_3v
945	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
946	CBr₄	Carbon tetrabromide	¹A₁	T_d
947	SiBr₄	Silicon tetrabromide	¹A₁	T_d
948	GeBr₄	Germanium tetrabromide
949	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
950	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
951	SeF₄	Selenium tetrafluoride
952	SCl₄	Sulfur tetrachloride
953	CH₂ClCCCl	1,3-dichloropropyne
954	CHCl₂CCH	3,3-dichloropropyne
955	CHCl₂CHO	dichloroacetaldehyde
956	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
957	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
958	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
959	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
960	CH₂FCH₂CH₂F	1,3-difluoropropane
961	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
962	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
963	C₂H₂N₂O	Furazan
964	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
965	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
966	C₆H₆	Prismane
967	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
968	C₆H₆	Benzvalene	¹A₁	C_2v
969	C₆H₆	Dewar Benzene
970	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
971	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
972	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
973	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
974	C₆H₁₀	3-Hexyne	¹A₁	C_2v
975	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
976	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
977	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
978	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
979	C₃H₂O₃	vinylene carbonate
980	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
981	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
982	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
983	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
984	C₅H₆O	2H-Pyran
985	C₅H₆O	Pentadienal
986	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
987	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
988	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
989	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
990	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
991	C₄F₂	difluorobutadiyne
992	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
993	C₂ClF₃	Ethene, chlorotrifluoro-
994	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
995	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
996	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
997	C₂Br₄	tetrabromoethene
998	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
999	SiF₅^-	silicon pentafluoride anion
1000	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1001	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1002	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1003	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1004	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1005	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1006	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1007	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1008	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1009	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1010	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1011	C₄H₈O₂	Butanoic acid	¹A	C₁
1012	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1013	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1014	C₇H₁₂	Norbornane	¹A₁	C_2v
1015	CH(CN)₃	tricyanomethane
1016	HN=C=C(CN)₂	Dicyanoketenimine
1017	C₅H₈O₂	Acetylacetone	¹A	C₂
1018	C₇H₁₀	Norbornene
1019	C₆H₁₂O	Oxepane
1020	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1021	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1022	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1023	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1024	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1025	S₄N₄	Tetrasulfur tetranitride
1026	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1027	C₅H₉NO₂	Proline	¹A	C₁
1028	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1029	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1030	C₆H₄Cl₂	1,4-dichlorobenzene
1031	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1032	C₉H₂₀	Nonane	¹A₁	C_2v
1033	C₃F₆	hexafluoropropene
1034	C₈H₁₈O	1-Octanol
1035	C₁₀H₈	Azulene	¹A₁	C_2v
1036	C₁₀H₈	naphthalene	¹A_g	D_2h
1037	C₁₀H₁₀	bullvalene
1038	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1039	C₁₂H₈	biphenylene	¹A_g	D_2h
1040	S₂F₁₀	disulphur decafluoride
1041	C₁₄H₁₄	Bibenzyl	¹A	C₂
1042	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1043	C₁₉H₁₆	Triphenylmethane	¹A	C₃

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	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K^-	Potassium atom anion	k-
14	K⁺	Potassium atom cation	k+
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH	sodium hydride	nah
19	NaH^-	sodium hydride anion	nah-
20	NaH⁺	sodium hydride cation	nah+
21	KH⁺	Potassium hydrogen cation	kh+
22	CuH	Copper monohydride	cuh
23	Be^-	Beryllium atom anion	be-
24	Mg^-	Magnesium atom anion	mg-
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH	beryllium monohydride	beh
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	TiH	Titanium monohydride	tih
37	ZnH	Zinc monohydride	znh
38	BeH₂	beryllium dihydride	beh2
39	CaH₂	Calcium Hydride	cah2
40	ZnH₂	Zinc hydride	znh2
41	B^-	Boron atom anion	b-
42	Sc	Scandium atom	sc
43	Sc⁺	Scandium cation	sc+
44	BH^-	boron monohydride anion	bh-
45	BH⁺	boron monohydride cation	bh+
46	AlH	aluminum monohydride	alh
47	AlH^-	aluminum monohydride anion	alh-
48	AlH⁺	aluminum monohydride cation	alh+
49	ScH	Scandium monohydride	sch
50	BH₂	boron dihydride	bh2
51	BH₂^-	boron dihydride anion	bh2-
52	BH₂⁺	Boron dihydride cation	bh2+
53	AlH₂	aluminum dihydride	alh2
54	AlH₂^-	aluminum dihydride anion	alh2-
55	AlH₂⁺	aluminum dihydride cation	alh2+
56	BH₃	boron trihydride	bh3
57	BH₃^-	boron trihydride anion	bh3-
58	AlH₃⁺	aluminum trihydride cation	alh3+
59	GaH₃	Gallium trihydride	gah3
60	AlH₄^-	Aluminum tetrahydride anion	alh4-
61	C^-	Carbon atom anion	c-
62	Ti	Titanium atom	ti
63	Ti^-	Titanium atom anion	ti-
64	Ti⁺	Titanium atom cation	ti+
65	Sn	Tin atom	sn
66	Sn⁺	Tin cation	sn+
67	CH^-	methylidyne anion	ch-
68	CH⁺	Methylidyne cation	ch+
69	SiH^-	silicon monohydride anion	sih-
70	SiH₂	silicon dihydride	sih2
71	SiH₂^-	silicon dihydride anion	sih2-
72	SiH₂⁺	silicon dihydride cation	sih2+
73	GeH₂^-	germylene anion	geh2-
74	CH₃	Methyl radical	ch3
75	SiH₃^-	Silyl anion	sih3-
76	CD₄	methane-d4	cd4
77	CH₂D₂	methane-d2	ch2d2
78	CH₃D	methane-d	ch3d
79	CH₄⁺	Methane cation	ch4+
80	CHD₃	methane-d3	chd3
81	SiH₄⁺	Silane cation	sih4+
82	SnH₄	Stannane	snh4
83	N^-	Nitrogen atom anion	n-
84	P^-	Phosphorus atom anion	p-
85	P⁺	Phosphorus atom cation	p+
86	Sb	Antimony atom	sb
87	NH	Imidogen	nh
88	NH^-	Imidogen anion	nh-
89	NH⁺	imidogen cation	nh+
90	PH^-	phosphorus monohydride anion	ph-
91	PH⁺	phosphorus monohydride cation	ph+
92	AsH⁺	Arsenic monohydride cation	ash+
93	SbH	Antimony monohydride	sbh
94	ND₂	Amidogen-d2	nd2
95	NH₂^-	amino anion	nh2-
96	PH₂	Phosphino radical	ph2
97	PH₂^-	Phosphino anion	ph2-
98	PH₂⁺	Phosphino cation	ph2+
99	AsH₂	Arsenic dihydride	ash2
100	AsH₂⁺	Arsenic dihydride cation	ash2+
101	ND₃	Ammonia-d3	nd3
102	SbH₃	Stibine	sbh3
103	O^-	Oxygen atom anion	o-
104	Cr	Chromium atom	cr
105	Te	Tellurium atom	te
106	Te⁺	Tellurium atom cation	te+
107	DO	Hydroxyl-d	od
108	TeH	Telluryl radical	teh
109	D₂S	Hydrogen sulfide-d2	d2s
110	H₂S^-	Hydrogen sulfide anion	h2s-
111	H₂Te	Hydrogen Telluride	h2te
112	Mn	Manganese atom	mn
113	I	Iodine atom	iodine
114	I^-	Iodine atom anion	iodine-
115	I⁺	Iodine atom cation	iodine+
116	DF	Hydrofluoric acid-d	df
117	DCl	Hydrochloric acid-d	dcl
118	HI	Hydrogen iodide	hi
119	HI⁺	Hydrogen iodide cation	hi+
120	H₂F⁺	dihydrogen fluoride cation	h2f+
121	H₂I⁺	Iodonium	h2i+
122	Ne^-	Neon atom anion	ne-
123	Ar^-	Argon atom anion	ar-
124	Ar⁺	Argon atom cation	ar+
125	Fe	Iron atom	fe
126	Xe	Xenon atom	xe
127	NeH	neon hydrogen	neh
128	NeH⁺	neon hydrogen cation	neh+
129	XeH⁺	Xenon, protonated	xeh+
130	Co	Cobalt atom	cobalt
131	Ni	Nickel atom	ni
132	Li₂	Lithium diatomic	li2
133	Li₂^-	lithium diatomic anion	li2-
134	Li₂⁺	lithium diatomic cation	li2+
135	NaLi^-	lithium sodium anion	lina-
136	NaLi⁺	lithium sodium cation	lina+
137	LiK	Lithium Potassium	lik
138	NaK	Sodium Potassium	nak
139	K₂	Potassium diatomic	k2
140	Cu₂	Copper diatomic	cu2
141	LiBe	Lithium Beryllium	libe
142	LiMg	Lithium magnesium	limg
143	NaBe	Sodium Beryllium	nabe
144	NaMg	Sodium Magnesium	namg
145	Be₂	Beryllium diatomic	be2
146	Be₂^-	Beryllium diatomic anion	be2-
147	Be₂⁺	Beryllium diatomic cation	be2+
148	Mg₂	Magnesium diatomic	mg2
149	Mg₂^-	magnesium diatomic anion	mg2-
150	Mg₂⁺	magnesium diatomic cation	mg2+
151	Ca₂	Calcium diatomic	ca2
152	LiB	Lithium boride	lib
153	BeB	Beryllium monoboride	beb
154	B₂	Boron diatomic	b2
155	B₂^-	Boron diatomic anion	b2-
156	Al₂	Aluminum diatomic	al2
157	Al₂^-	aluminum diatomic anion	al2-
158	Al₂⁺	aluminum diatomic cation	al2+
159	LiBH₄	Lithium borohydride	libh4
160	Al₂H₆	dialane	al2h6
161	LiC	Lithium Carbide	lic
162	BeC	Beryllium Carbide	bec
163	BC	boron monocarbide	bc
164	BC^-	boron monocarbide anion	bc-
165	BC⁺	boron monocarbide cation	bc+
166	C₂^-	carbon diatomic anion	c2-
167	SiC	silicon monocarbide	sic
168	SiC^-	silicon monocarbide anion	sic-
169	SiC⁺	silicon monocarbide cation	sic+
170	Si₂	Silicon diatomic	si2
171	Si₂^-	silcon diatomic anion	si2-
172	Si₂⁺	silcon diatomic cation	si2+
173	Ge₂	Germanium diatomic	ge2
174	C₂H⁺	Ethynyl cation	c2h+
175	ZnCH₂	Zinc methylene	znch2
176	CCH₂	vinylidene	vinylidene
177	ZnCH₃	Zinc monomethyl	znch3
178	C₂H₄^-	Ethylene anion	c2h4-
179	CH₃CH	methylmethylene	ch3ch
180	CH₂SiH₂	silaethylene	ch2sih2
181	C₂H₅^-	Ethyl anion	c2h5-
182	C₂H₅⁺	Ethyl cation	c2h5+
183	C₂H₆⁺	ethane cation	c2h6+
184	CH₃SiH₃	methyl silane	ch3sih3
185	C₂H₇⁺	Ethane, protonated	c2h7+
186	LiN⁺	Lithium Nitride cation	lin+
187	BeN	Beryllium mononitride	ben
188	BeN^-	Beryllium mononitride anion	ben-
189	BN^-	boron nitride anion	bn-
190	AlN^-	aluminum mononitride anion	aln-
191	AlN⁺	aluminum mononitride cation	aln+
192	AlP	Aluminum monophosphide	alp
193	GaN	Gallium mononitride	gan
194	BN⁺	boron nitride cation	bn+
195	CN⁺	Cyano cation	cn+
196	CP	Carbon monophosphide	cp
197	CP^-	carbon monophosphide anion	cp-
198	CP⁺	carbon monophosphide cation	cp+
199	SiN	Silicon nitride	sin
200	SiN^-	silicon mononitride anion	sin-
201	SiN⁺	silicon mononitride cation	sin+
202	SiP^-	Silicon monophosphide anion	sip-
203	SiP⁺	Silicon monophosphide cation	sip+
204	TiN	Titanium mononitride	tin
205	N₂⁺	diatomic nitrogen cation	n2+
206	PN^-	phosphorus nitride anion	pn-
207	PN⁺	phosphorus nitride cation	pn+
208	P₂	Phosphorus diatomic	p2
209	P₂^-	phosphorus diatomic anion	p2-
210	P₂⁺	phosphorus diatomic cation	p2+
211	AsN	Arsenic mononitride	asn
212	AsP	Arsenic monophosphide	asp
213	SbN	Antimony nitride	sbn
214	As₂	Arsenic diatomic	as2
215	HNB	hydrogen nitrogen boron	hnb
216	HCN^-	Hydrogen cyanide anion	hcn-
217	NNH	Dinitrogen monohydride	nnh
218	HPO	Hydrogen phosphorus oxide	hpo
219	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
220	CNH₂	Aminomethylidyne radical	cnh2
221	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
222	H₂CN	Dihydrogen cyanide radical	h2cn
223	H₂CN⁺	hydrocyanonium cation	h2cn+
224	HCNH	methyleneazane	hcnh
225	HCNH⁺	N-protonated HCN	hcnh+
226	P₂H₄	Diphosphine	p2h4
227	CH₃NH₃⁺	protonated methylamine	ch3nh3+
228	NH₃NH₃	Ammonia Dimer	nh3nh3
229	LiO^-	lithium oxide anion	lio-
230	LiO⁺	lithium oxide cation	lio+
231	LiS	Lithium monosulfide	lis
232	NaO^-	sodium oxide anion	nao-
233	NaO⁺	sodium oxide cation	nao+
234	KO	Potassium monoxide	ko
235	KO⁺	Potassium monoxide cation	ko+
236	BeO	beryllium oxide	beo
237	BeO^-	Beryllium monoxide anion	beo-
238	BeO⁺	Beryllium monoxide cation	beo+
239	BeS	beryllium sulfide	bes
240	MgO	magnesium oxide	mgo
241	MgO^-	magnesium oxide anion	mgo-
242	MgO⁺	magnesium oxide cation	mgo+
243	MgS	magnesium sulfide	mgs
244	MgS^-	magnesium sulfide anion	mgs-
245	MgS⁺	magnesium sulfide cation	mgs+
246	ZnO	zinc monoxide	zno
247	ZnS	Zinc sulfide	zns
248	BeS^-	Beryllium monosulfide anion	bes-
249	BeS⁺	Beryllium monosulfide cation	bes+
250	BO^-	boron monoxide anion	bo-
251	AlO	Aluminum monoxide	alo
252	AlO^-	Aluminum monoxide anion	alo-
253	AlO⁺	aluminum monoxide cation	alo+
254	BS	boron sulfide	bs
255	BS^-	boron monosulfide anion	bs-
256	BS⁺	boron monosulfide cation	bs+
257	AlS	Aluminum sulfide	als
258	AlS^-	aluminum monosulfide anion	als-
259	AlS⁺	aluminum monosulfide cation	als+
260	ScO	Scandium monoxide	sco
261	BO⁺	boron monoxide cation	bo+
262	CS^-	carbon monosulfide anion	cs-
263	CS⁺	carbon monosulfide cation	cs+
264	SiO^-	silicon monoxide anion	sio-
265	SiO⁺	silicon monoxide cation	sio+
266	SiS^-	silicon monosulfide anion	sis-
267	SiS⁺	silicon monosulfide cation	sis+
268	CSe^-	Carbon monoselenide anion	cse-
269	CSe⁺	Carbon monoselenide cation	cse+
270	NS^-	nitrogen sulfide anion	ns-
271	NS⁺	nitrogen sulfide cation	ns+
272	PO^-	phosphorus monoxide anion	po-
273	PO⁺	phosphorus monoxide cation	po+
274	PS^-	phosphorus monosulfide anion	ps-
275	PS⁺	phosphorus monosulfide cation	ps+
276	VO	Vanadium monoxide	vo
277	AsO	Arsenic monoxide	aso
278	O₂⁺	diatomic oxygen cation	o2+
279	SO^-	sulfur monoxide anion	so-
280	S₂^-	sulfur diatomic anion	s2-
281	S₂⁺	sulfur diatomic cation	s2+
282	SeO^-	selenium monoxide anion	seo-
283	SeO⁺	selenium monoxide cation	seo+
284	SeS	Selenium monosulfide	ses
285	SeS^-	selenium monosulfide anion	ses-
286	SeS⁺	selenium monosulfide cation	ses+
287	TeO	Tellurium monoxide	teo
288	Se₂^-	selenium diatomic anion	se2-
289	Se₂⁺	selenium diatomic cation	se2+
290	Te₂	Tellurium diatomic	te2
291	NaOH	sodium hydroxide	naoh
292	MgOH	magnesium hydroxide	mgoh
293	HCS	Thioformyl radical	hcs
294	HCS^-	Thioformyl anion	hcs-
295	HCS⁺	Thioformyl cation	hcs+
296	HNO^-	Nitrosyl hydride anion	hno-
297	HNS	Sulfur imide	hns
298	HNS^-	Sulfur imide anion	hns-
299	HO₂^-	Hydroperoxy anion	ho2-
300	HS₂	Thiosulfeno radical	hs2
301	HOCH	hydroxycarbene	hoch
302	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
303	CH₂OH	Hydroxymethyl radical	ch2oh
304	CH₃O	Methoxy radical	ch3o
305	CH₃S	thiomethoxy	ch3s
306	NH₃O	Ammonia Oxide	nh3o
307	H₂POH	Phosphinous acid	h2poh
308	H₃PO	Phosphine oxide	h3po
309	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
310	CH₃OH^-	Methyl alcohol anion	ch3oh-
311	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
312	H₂ONH₃	Water Ammonia Dimer	h2onh3
313	LiCl^-	lithium chloride anion	licl-
314	LiCl⁺	lithium chloride cation	licl+
315	NaF^-	sodium fluoride anion	naf-
316	KF	Potassium Fluoride	kf
317	NaCl^-	sodium chloride anion	nacl-
318	NaCl⁺	sodium chloride cation	nacl+
319	KCl	Potassium Chloride	kcl
320	LiBr^-	lithium bromide anion	libr-
321	LiBr⁺	lithium bromide cation	libr+
322	NaBr^-	sodium bromide anion	nabr-
323	NaBr⁺	sodium bromide cation	nabr+
324	KBr	Potassium Bromide	kbr
325	LiI	Lithium Iodide	lii
326	NaI	Sodium Iodide	nai
327	KI	Potassium Iodide	ki
328	LiF^-	lithium fluoride anion	lif-
329	BeF	Beryllium monofluoride	bef
330	BeF^-	Beryllium monofluoride anion	bef-
331	BeF⁺	Beryllium monofluoride cation	bef+
332	BeCl	beryllium monochloride	becl
333	MgF	Magnesium monofluoride	mgf
334	MgF^-	magnesium fluoride anion	mgf-
335	CaF	Calcium monofluoride	caf
336	MgCl	magnesium monochloride	mgcl
337	MgCl^-	magnesium monochloride anion	mgcl-
338	MgCl⁺	magnesium monochloride cation	mgcl+
339	CaCl	calcium monochloride	cacl
340	ZnF^-	Zinc monofluoride anion	znf-
341	ZnF⁺	Zinc monofluoride cation	znf+
342	ZnCl	Zinc monochloride	zncl
343	BeCl^-	beryllium monochloride anion	becl-
344	BeCl⁺	beryllium monochloride cation	becl+
345	BF^-	Boron monofluoride anion	bf-
346	BF⁺	Boron monofluoride cation	bf+
347	AlF^-	Aluminum monofluoride anion	alf-
348	AlF⁺	Aluminum monofluoride cation	alf+
349	BCl	boron monochloride	bcl
350	BCl^-	boron monochloride anion	bcl-
351	BCl⁺	boron monochloride cation	bcl+
352	AlCl	Aluminum monochloride	alcl
353	AlCl^-	aluminum monochloride anion	alcl-
354	AlCl⁺	aluminum monochloride cation	alcl+
355	ScF	Scandium monofluoride	scf
356	BBr	Boron monobromide	bbr
357	AlI	Aluminum monoiodide	ali
358	CF^-	carbon monofluoride anion	cf-
359	CF⁺	carbon monofluoride cation	cf+
360	CCl	carbon monochloride	ccl
361	CCl^-	carbon monochloride anion	ccl-
362	CCl⁺	carbon monochloride cation	ccl+
363	SiF^-	silicon monofluoride anion	sif-
364	SiCl^-	silicon monochloride anion	sicl-
365	SiCl⁺	silicon monochloride cation	sicl+
366	NF	nitrogen fluoride	nf
367	NF^-	nitrogen monofluorine anion	nf-
368	NF⁺	nitrogen monofluoirde cation	nf+
369	NCl^-	nitrogen monochloride anion	ncl-
370	NCl⁺	nitrogen monochloride cation	ncl+
371	PF	phosphorus monofluoride	pf
372	PF^-	phosphorus monofluoride anion	pf-
373	PF⁺	phosphorus monofluoride cation	pf+
374	PCl	phosphorus chloride	pcl
375	PCl^-	phosphorus monochloride anion	pcl-
376	PCl⁺	phosphorus monochloride cation	pcl+
377	AsF	Arsenic monofluoride	asf
378	NBr	nitrogen monobromide	nbr
379	SbF	Antimony monofluoride	sbf
380	SbCl	Antimony monochloride	sbcl
381	FO^-	flourine oxide anion	fo-
382	FO⁺	fluorine monoxide cation	fo+
383	ClO^-	chlorine monoxide anion	clo-
384	SF^-	sulfur monofluoride anion	sf-
385	SCl^-	sulfur monochloride anion	scl-
386	BrO^-	Bromine monoxide anion	bro-
387	SeF	Selenium monofluoride	sef
388	IO	Iodine monoxide	io
389	ClF^-	clorine monofluoride anion	clf-
390	Cl₂^-	chlorine diatomic anion	cl2-
391	BrF^-	bromine fluoride anion	brf-
392	BrF⁺	bromine fluoride cation	brf+
393	BrCl^-	bromine chloride anion	brcl-
394	BrCl⁺	bromine chloride cation	brcl+
395	IF	Iodine monofluoride	if
396	ICl	Iodine monochloride	icl
397	IBr	Iodine monobromide	ibr
398	I₂	Iodine diatomic	i2
399	I₂⁺	Iodine diatomic cation	i2+
400	HCCl	Chloromethylene	hccl
401	CHBr	bromomethylene	chbr
402	DOCl	Hypochlorous acid-d	docl
403	HOBr⁺	Hypobromous acid cation	hobr+
404	HOI	Hypoiodous acid	hoi
405	FHF	Hydrogen difluoride	fhf
406	FHF^-	Hydrogen difluoride anion	fhf-
407	NH₂F	monofluoroamine	nh2f
408	H₂F₂	Hydrogen fluoride dimer	h2f2
409	CD₃F	methylfluoride-d3	cd3f
410	CD₃Cl	methyl chloride d3	cd3cl
411	CH₃I	methyl iodide	ch3i
412	SiH₃I	Silyl Iodide	sih3i
413	Ne₂	Neon diatomic	ne2
414	Ne₂⁺	Neon diatomic cation	ne2+
415	Li₃	Lithium trimer	li3
416	Li₃⁺	Lithium trimer cation	li3+
417	C₃⁺	carbon trimer cation	c3+
418	C₃H₃	Propargyl radical	propargyl
419	C₃H₃^-	Propargyl anion	c3h3-
420	C₃H₃⁺	cyclopropenyl cation	cpr+
421	C₃H₃⁺	Propargyl cation	c3h3+
422	C₃H₅⁺	Allyl cation	allyl+
423	CH₃CHCH	1-propenyl radical	ch3chch
424	Zn(CH₃)₂	dimethyl zinc	dmz
425	CuCN	Copper cyanide	cucn
426	CN₂	3H-Diazirin-3-ylidene	cn2
427	NCN	Cyanoimidogen	ncn
428	N₃^-	azide anion	n3-
429	HCCN	cyanomethylene	hccn
430	HCNN	diazomethyl radical	hcnn
431	CH₂N₂	diazirine	ch2n2
432	CH₂NN	diazomethane	ch2nn
433	NH₂CN	cyanamide	cyanamide
434	CH₃CN⁺	Acetonitrile cation	ch3cn+
435	CH₂CHNH	vinylazine	ch2chnh
436	CH₃CHN	methylmethaniminyl radical	ch3chn
437	NHCHNH₂	aminomethanimine	cn2h4
438	C₂H₅N	Aziridine	c2h5n
439	CH₂CHNH₂	aminoethene	aminoethene
440	CH₂NCH₃	N-methylmethanimine	nmm
441	CH₃CHNH	ethanimine	ethanimine
442	NH₂BHNH₂	diaminoborane	nh2bhnh2
443	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
444	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
445	Li₂O⁺	dilithium oxide cation	li2o+
446	CCO	Dicarbon monoxide	cco
447	CNO^-	fulminate	cno-
448	NCO^-	cyanate	nco-
449	SCN	thiocyanato radical	scn
450	SCN^-	thiocyanide anion	scn-
451	BO₂	Boron dioxide	bo2
452	BO₂^-	Boron dioxide anion	bo2-
453	BO₂⁺	Boron dioxide cation	bo2+
454	N₂O⁺	Nitrous oxide cation	n2o+
455	NNS	Nitrogen sulfide	nns
456	PPO	Phosphorus oxide phosphide	ppo
457	CO₂^-	Carbon dioxide anion	co2-
458	CO₂⁺	Carbon dioxide cation	co2+
459	OCS⁺	Carbonyl sulfide cation	cos+
460	SiO₂	silicon dioxide	sio2
461	CS₂^-	Carbon disulfide anion	cs2-
462	CS₂⁺	Carbon disulfide cation	cs2+
463	TiO₂	Titanium dioxide	tio2
464	SiS₂	Silicon disulfide	sis2
465	GeS₂	Germanium disulfide	ges2
466	CSe₂	Carbon diselenide	cse2
467	SCTe	Carbon sulfide Telluride	scte
468	NO₂^-	Nitrogen dioxide anion	no2-
469	PO₂	Phosphorus dioxide	po2
470	PO₂^-	Phosphorus dioxide anion	po2-
471	PO₂⁺	Phosphorus dioxide cation	po2+
472	AsO₂	Aresenic dioxide	aso2
473	O₃^-	Ozone anion	o3-
474	O₃⁺	Ozone cation	o3+
475	SO₂^-	Sulfur dioxide anion	so2-
476	SO₂⁺	Sulfur dioxide cation	so2+
477	S₃^-	Sulfur trimer anion	s3-
478	TeO₂	Tellurium Dioxide	teo2
479	CS₂H⁺	Carbon disulfide, protonated	cs2h+
480	HNCO	Isocyanic acid	hnco
481	HOCN	cyanic acid	hocn
482	HCO₂^-	formate anion	hco2-
483	HNNO	nitrosoazane	hnno
484	HCOO	formate neutral radical	hcoo
485	HOCO⁺	Hydrocarboxyl cation	hoco+
486	HNO₂	Nitrous acid	hno2
487	HNO₂⁺	nitrous acid cation	hno2+
488	CH₂CO⁺	Ketene cation	ch2co+
489	HCCOH	ethynol	hccoh
490	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
491	H₂O₃	Hydrogen trioxide	h2o3
492	NaOCH₃	Sodium methoxide	naoch3
493	CH₂CHO	Vinyloxy radical	ch2cho
494	CH₃CO	Acetyl radical	ch3co
495	CH₃CO^-	Acetyl anion	ch3co-
496	CH₃CO⁺	acetyl cation	ch3co+
497	CH₂OOH	CH2OOH radical	ch2ooh
498	CH₃OO	methylperoxy radical	ch3oo
499	CH₃OO^-	methylperoxy anion	ch3oo-
500	CH₃OO⁺	methylperoxy cation	ch3oo+
501	CH₂CHOH	ethenol	ch2choh
502	H₂CONH₂⁺	protonated formamide	h2conh2+
503	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
504	CH₂(OH)₂	methanediol	ch2o2h2
505	CH₃OOH	Methyl peroxide	ch3ooh
506	H₂OH₂CO	water formaldehyde dimer	h2oh2co
507	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
508	CH₃CH₂O	Ethoxy radical	ethoxy
509	CH₃OCH₂	methoxymethyl radical	ch3och2
510	CH₃OHH₂O	methanol water dimer	ch3ohh2o
511	H₂OCH₃OH	water methanol dimer	h2och3oh
512	ZnF₂	Zinc difluoride	znf2
513	ICN	Cyanogen iodide	icn
514	BeF₂	Beryllium fluoride	bef2
515	MgF₂	Magnesium fluoride	mgf2
516	BeCl₂	Beryllium chloride	becl2
517	MgCl₂	Magnesium dichloride	mgcl2
518	CaCl₂	Calcium Chloride	cacl2
519	ZnCl₂	Zinc dichloride	zncl2
520	FCO	Carbonyl fluoride	fco
521	FCO⁺	Carbonyl fluoride cation	fco+
522	ClCO	carbonyl monochloride	clco
523	BrNO	Nitrosyl bromide	brno
524	INO	Nitrosyl iodide	ino
525	CF₂^-	Difluoromethylene anion	cf2-
526	CF₂⁺	Difluoromethylene cation	cf2+
527	CCl₂	dichloromethylene	ccl2
528	CCl₂^-	dichloromethylene anion	ccl2-
529	CCl₂⁺	dichloromethylene cation	ccl2+
530	SiCl₂	Dichlorosilylene	sicl2
531	FOO	Dioxygen monofluoride radical	foo
532	ClOO	chloroperoxy radical	cloo
533	ClOO⁺	chloroperoxy cation	cloo+
534	OClO⁺	Chlorine dioxide cation	oclo+
535	ClS₂	Sulfur chloride	cls2
536	OBrO	Bromine dioxide radical	obro
537	NF₂	Difluoroamino radical	nf2
538	NF₂⁺	Difluoroamino cation	nf2+
539	SF₂^-	sulfur difluoride anion	sf2-
540	SF₂⁺	sulfur difluoride cation	sf2+
541	Cl₂O	Dichlorine monoxide	cl2o
542	BrOCl	Bromine hypochlorite	brocl
543	BrOBr	Bromine oxide	brobr
544	F₃^-	trifluoride anion	f3-
545	Cl₃^-	trichloride anion	cl3-
546	I₃^-	triiodide	i3-
547	HCCF⁺	fluoroacetylene cation	hccf+
548	COHCl	Formyl chloride	cohcl
549	COHBr	Formyl bromide	cohbr
550	BHF₂	Difluoroborane	bhf2
551	BHCl₂	Borane, dichloro-	bhcl2
552	HOClO	Chlorous acid	hoclo
553	CH₂FI	fluoroiodomethane	ch2fi
554	CH₂ClI	chloroiodomethane	ch2cli
555	CH₂BrI	bromoiodomethane	ch2bri
556	CH₂I₂	Diiodomethane	ch2i2
557	CH₂CHF⁺	fluoroethene cation	ch2chf+
558	C₂H₃I	Vinyl iodide	c2h3i
559	CH₃OCl	methyl hypochlorite	ch3ocl
560	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
561	C₂H₅I	Ethyl iodide	c2h5i
562	KrF₂	Krypton difluoride	krf2
563	XeF₂	Xenon difluoride	xef2
564	C₄⁺	Carbon tetramer cation	c4+
565	C₄H₄	cyclobutadiene	cbd
566	H₂CCCCH₂	Butatriene	h2cccch2
567	CH₂CHCHCH₂	1,3-Butadiene	c106990
568	CH₃CCCH₃	2-Butyne	c503173
569	CHCCH₂CH₃	1-Butyne	c107006
570	CH₃CHCHCH₂	methylallyl radical	c4h7
571	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
572	B(CH₃)₃	trimethylborane	bme3
573	Al(CH₃)₃	trimethyl aluminum	tma
574	C(CH₃)₃	Tert-butyl radical	tbutyl
575	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
576	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
577	SiH(CH₃)₃	trimethylsilane	trimsi
578	Li₃N	trilithium nitride	li3n
579	C₂N₂⁺	Cyanogen cation	c2n2+
580	P₄	Phosphorus tetramer	p4
581	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
582	CH₅N₃	Guanidine	guanidine
583	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
584	CH₆N₃⁺	guanidinium	ch6n3+
585	C₃H₇N	Azetidine	azet
586	C₂H₈N₂	Ethylenediamine	ethdiam
587	CH₃NHNHCH₃	dimethyl hydrazine	dmh
588	P(CH₃)₃	trimethylphosphine	tmp
589	As(CH₃)₃	trimethyl arsine	tmas
590	Li₂O₂	dilithium dioxide	li2o2
591	B₂O₂	Diboron dioxide	b2o2
592	CO₃	Carbon trioxide	co3
593	CO₃^--	carbonate	co3--
594	NO₃	Nitrogen trioxide	no3
595	NO₃⁺	nitrogen trioxide cation	no3+
596	SO₃^-	Sulfur trioxide anion	so3-
597	SO₃⁺	Sulfur trioxide cation	so3+
598	SeO₃	selenium trioxide	seo3
599	TeO₃	Tellurium trioxide	teo3
600	HCO₃^-	bicarbonate anion	hco3-
601	HSO₃	Hydroxysulfonyl radical	hso3
602	C₂H₂CO	cyclopropenone	c2h2co
603	HCCCHO	2-propynal	hcccho
604	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
605	H₂CO₃	Carbonic acid	h2co3
606	H₂CS₃	thiocarbonic acid	h2cs3
607	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
608	CH₃COO^-	acetate anion	ch3coo-
609	NH₂COOH	Carbamic acid	nh2cooh
610	H₃BO₃	Boric acid	h3bo3
611	H₃CO₃⁺	carbonic acid, protonated	h3co3+
612	C₃H₄O	2-Propyn-1-ol	c107197
613	C₃H₄O	allenol	c9000071
614	C₃H₄O	Methylketene	c6004440
615	NH₂CONH₂⁺	Urea cation	urea+
616	NH₂CSNH₂	Thiourea	thiourea
617	C₂H₄O₂	1,3-dioxetane	c2h4o2
618	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
619	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
620	HCOOHH₂O	Formic acid water dimer	hcoohh2o
621	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
622	C₂H₅OO	ethylperoxy radical	c2h5oo
623	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
624	C₃H₆O	2-Propen-1-ol	c107186
625	CH₃COCH₃	Acetone	acetone
626	CH₃COCH₃^-	acetone anion	ch3coch3-
627	CH₃CSCH₃	Thioacetone	ch3csch3
628	C₂H₆O₂	1,2-Ethanediol	ethdiol
629	CH₃OOCH₃	dimethylperoxide	dmp
630	CH₃SOCH₃	Dimethyl sulfoxide	dmso
631	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
632	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
633	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
634	HOCH₂CH₂NH₂	monoethanolamine	mea
635	C₃H₇SH	1-Propanethiol	prsh
636	CH₃CHSHCH₃	2-Propanethiol	isoprsh
637	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
638	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
639	Na₂F₂	Sodium Fluoride Dimer	na2f2
640	Na₂Cl₂	Disodium dichloride	na2cl2
641	C₂F₂	difluoroacetylene	c2f2
642	C₂Cl₂	dichloroacetylene	c2cl2
643	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
644	BrONO	Bromine nitrite	brono
645	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
646	COFCl	Carbonic chloride fluoride	cofcl
647	Cl₂CS	Thiophosgene	cl2cs
648	COBr₂	Carbonic dibromide	cobr2
649	BF₃^-	Borane, trifluoro- anion	bf3-
650	AlF₂Cl	Aluminum chloride difluoride	alclf2
651	ScF₃	Scandium trifluoride	ScF3
652	AlFCl₂	Aluminum dichloride fluoride	alcl2f
653	AlCl₃	Aluminum trichloride	alcl3
654	BBr₃	Boron tribromide	bbr3
655	AlBr₃	Aluminum Bromide	albr3
656	ClO₃	Chlorine trioxide	clo3
657	ClO₃^-	chlorate anion	clo3-
658	BrO₃^-	Bromate anion	bro3-
659	CF₃	Trifluoromethyl radical	cf3
660	CCl₃	Trichloromethyl radical	ccl3
661	CCl₃^-	Trichloromethyl anion	ccl3-
662	CCl₃⁺	Trichloromethyl cation	ccl3+
663	SiCl₃	trichlorosilyl radical	sicl3
664	SiCl₃⁺	trichlorosilyl cation	sicl3+
665	F₂SO	Thionyl Fluoride	f2so
666	FSSF	Difluorodisulfane	fssf
667	S₂F₂	Thio-thionyl fluoride	s2f2
668	SeOCl₂	selenium oxychloride	seocl2
669	NF₃^-	Nitrogen trifluoride anion	nf3-
670	NF₃⁺	Nitrogen trifluoride cation	nf3+
671	SbF₃	Antimony Trifluoride	sbf3
672	SbCl₃	Antimony Trichloride	sbcl3
673	AsBr₃	Arsenic tribromide	asbr3
674	NI₃	Nitrogen triiodide	ni3
675	PI₃	Phosphorus triiodide	pi3
676	ClSSCl	Disulfur dichloride	s2cl2
677	SF₃	Sulfur trifluoride	sf3
678	BrF₃	Bromine trifluoride	brf3
679	IF₃	iodone trifluoride	if3
680	CHF₂Cl	difluorochloromethane	chf2cl
681	CDCl₃	trichloromethane-d	cdcl3
682	CHF₂I	difluoroiodomethane	chf2i
683	CHFClI	fluorochloroiodomethane	chfcli
684	CHCl₂I	dichloroiodomethane	chcl2i
685	CHClBr₂	Methane, dibromochloro-	chclbr2
686	CHI₃	Iodoform	chi3
687	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
688	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
689	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
690	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
691	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
692	CH₂ClCHO	chloroacetaldehyde	ch2clcho
693	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
694	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
695	CH₂CFCH₃	2-fluoropropene	2fpro
696	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
697	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
698	CH₃CH₂CH₂Br	n-propyl bromide	prbr
699	CH₃CHBrCH₃	i-propyl bromide	iprbr
700	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
701	C₅H₅	cyclopentadienyl radical	c5h5
702	C₅H₅^-	cylopentadienyl anion	c5h5-
703	C₅H₆	1,3-Cyclopentadiene	c542927
704	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
705	C₅H₆	3-Penten-1-yne, (E)-	c2004695
706	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
707	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
708	C₅H₆	Cyclopropylacetylene	c6746947
709	C₅H₇	1,3-pentadienyl radical	pdyl
710	C₅H₇	cyclopentenyl radical	cpyl
711	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
712	C₅H₈	1,2-Pentadiene	c591957
713	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
714	C₅H₈	1,3-Pentadiene, (E)-	c2004708
715	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
716	C₅H₈	1,4-Pentadiene	c591935
717	C₅H₈	1-pentyne	a1pentyne
718	C₅H₈	2,3-Pentadiene	c591968
719	C₅H₈	Cyclobutane, methylene-	c1120565
720	C₅H₈	Cyclopentene	c142290
721	C₅H₈	Ethenylcyclopropane	c693867
722	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
723	C₅H₁₀	1-Butene, 2-methyl-	c563462
724	C₅H₁₀	2-Butene, 2-methyl-	c513359
725	C₅H₁₀	2-Pentene, (E)-	c646048
726	C₅H₁₀	2-Pentene, (Z)-	c627203
727	C₅H₁₀	Cyclopentane	c287923
728	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
729	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
730	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
731	C₅H₁₂	Butane, 2-methyl-	buta2
732	C₅H₁₂	Pentane	pentane
733	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
734	Si(CH₃)₄	tetramethylsilane	tms
735	N₂O₃	Dinitrogen trioxide	n2o3
736	C₃H₂N₂	Malononitrile	c3h2n2
737	CH₂N₄	1H-Tetrazole	1htz
738	C₃H₃N₂	imidazolyl radical	im
739	C₃H₃N₂^-	imidizolyl anion	im-
740	C₂H₃N₃	1H-1,2,4-Triazole	c288880
741	C₄H₄N	pyrrolide radical	c4h4n
742	C₄H₄N^-	pyrrolide anion	c4h4n-
743	C₃H₄N₂	1H-Pyrazole	1hpyraz
744	C₄H₅N	(E)-2-Butenenitrile	c627269
745	C₄H₅N	(Z)-2-Butenenitrile	c1190767
746	C₄H₅N	2H-pyrrole	pyrrole2
747	C₄H₅N	3H-pyrrole	pyrrole3
748	C₄H₅N	Cyclopropanecarbonitrile	c5500210
749	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
750	C₃H₆N₂	3-Aminopropionitrile	c151188
751	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
752	C₅H₈	Bicyclo[2.1.0]pentane	c185944
753	C₅H₈	Spiropentane	c157404
754	C₄H₉N	Cyclobutylamine	cbam
755	C₄H₉N	Pyrrolidine	pyrrolidine
756	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
757	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
758	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
759	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
760	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
761	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
762	C₃O₂⁺	Carbon suboxide cation	c3o2+
763	ONONO	Nitrosyl nitrite	onono
764	PO₄^---	phosphate	po4---
765	SO₄^--	sulfate	so4--
766	HSO₄^-	bisulfate anion	hso4-
767	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
768	C₃H₂O₂	Propiolic acid	c3h2o2
769	CHOCOOH	oxo acetic acid	oaa
770	H₂SO₄	Sulfuric acid	h2so4
771	H₂SeO₄	Selenic acid	h2seo4
772	C₃H₃NO	Oxazole	oxazole
773	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
774	CH₃NO₃	Methyl nitrate	ch3no3
775	H₃PO₄	Phosphoric Acid	h3po4
776	C₄H₄O	Furan	furan
777	C₄H₄O⁺	Furan cation	furan+
778	C₄H₄S	Thiophene	furans
779	C₃H₄O₂	β–Propiolactone	beta
780	C₃H₄O₂	2-Propenoic acid	propenoic2
781	C₃H₄O₂	Methyl glyoxal	megly
782	C₃H₄O₂	propanedial	propanedial
783	C₃H₄O₂	propenalol	propenalol
784	HOCHCCHOH	allenediol	aldiol
785	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
786	C₂H₄O₃	trioxolane124	triox
787	HOCH₂COOH	Hydroxyacetic acid	hac
788	CH₂CHCONH₂	Acrylamide	c79061
789	CH₅N₃S	Hydrazinecarbothioamide	c79196
790	H₂NCH₂COOH	Glycine	glycine
791	C₄H₆O	cis-2-butenal	butenal2c
792	C₄H₆O	Cyclobutanone	cbutone
793	C₄H₆O	Furan, 2,3-dihydro-	furan23h
794	C₄H₆O	Furan, 2,5-dihydro-	furan25h
795	CH₂CHOCHCH₂	Vinyl ether	vinylether
796	CHOCHCHCH₃	2-Butenal	butenal2
797	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
798	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
799	C₂H₆N₂O	Urea, methyl-	c598505
800	C₃H₆O₂	1,3-Dioxolane	dioxolane
801	CH₃CH₂COOH	Propanoic Acid	propanoic
802	CH₃COOCH₃	methyl acetate	aame
803	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
804	C₃H₇NO	dimethylformamide	dmf
805	C₃H₇NO	Propanamide	propanam
806	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
807	C₄H₈O	Cyclobutanol	c2919235
808	C₄H₈O	Furan, tetrahydro-	thf
809	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
810	CH₃COCH₂CH₃	2-Butanone	buta2one
811	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
812	CHOCH₂CH₂CH₃	Butanal	butanal
813	C₃H₈O₂	1,3-Propanediol	c504632
814	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
815	C₃H₈O₂	Methane, dimethoxy-	c109875
816	C₃H₈O₂	Propylene glycol	c57556
817	C₃H₈S₂	1,3-Propanedithiol	c109808
818	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
819	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
820	C₄H₁₀O	Ethoxy ethane	etoet
821	C₄H₁₀O	Propane, 2-methoxy-	c598538
822	C₄H₁₀O⁺	1-Butanol cation	butanol1+
823	C₂H₅SC₂H₅	Diethyl sulfide	etset
824	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
825	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
826	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
827	FNO₃	Fluorine nitrate	fno3
828	ClONO₂	Chlorine nitrate	clono2
829	BrONO₂	Bromine nitrate	brono2
830	TiCl₄	Titanium tetrachloride	ticl4
831	ClO₄^-	perchlorate anion	clo4-
832	BF₄^-	tetrafluoroboron anion	bf4-
833	ClFO₃	Perchloryl fluoride	clfo3
834	SO₂Cl₂	Sulfuryl chloride	so2cl2
835	F₃NO	Nitrogen trifluoride oxide	f3no
836	F₃PO	Phosphoryl fluoride	pf3o
837	Cl₃PO	Phosphoryl chloride	pcl3o
838	CF₄	Carbon tetrafluoride	cf4
839	SiF₄	Silicon tetrafluoride	sif4
840	TiF₄	Titanium tetrafluoride	tif4
841	CFCl₃	Trichloromonofluoromethane	cfcl3
842	CCl₄	Carbon tetrachloride	ccl4
843	CCl₄⁺	Carbon tetrachloride cation	ccl4+
844	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
845	SiCl₄	Silane, tetrachloro-	sicl4
846	CF₃I	trifluoroiodomethane	cf3i
847	CBrCl₃	Methane, bromotrichloro-	cbrcl3
848	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
849	GeCl₄	Germanium Tetrachloride	gecl4
850	CCl₃I	trichloroiodomethane	ccl3i
851	CFClBrI	fluorochlorobromoiodomethane	cfclbri
852	CF₂I₂	difluorodiiodomethane	cf2i2
853	CCl₂I₂	dichlorodiiodomethane	ccl2i2
854	CBr₃I	tribromoiododmethane	cbr3i
855	CI₄	tetraiodomethane	ci4
856	SiI₄	silicon tetraiodide	sii4
857	C₂HF₃	Trifluoroethylene	c2hf3
858	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
859	CHClCCl₂	Trichloroethylene	chclccl2
860	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
861	HClO₄	perchloric acid	hclo4
862	HSO₃F	Fluorosulfonic acid	hso3f
863	CF₃OH	trifluoromethanol	cf3oh
864	CHClCCHCl	1,3-dichloroallene	chclcchcl
865	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
866	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
867	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
868	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
869	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
870	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
871	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
872	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
873	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
874	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
875	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
876	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
877	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
878	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
879	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
880	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
881	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
882	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
883	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
884	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
885	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
886	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
887	C₄H₉F	1-fluorobutane	butaf1
888	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
889	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
890	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
891	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
892	XeF₄	Xenon tetrafluoride	xef4
893	C₆H₂	hexatriyne	c6h2
894	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
895	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
896	C₆H₄	Benzyne	benzyne
897	C₆H₅	phenyl	phenyl
898	C₆H₅^-	phenyl anion	phenyl-
899	C₆H₆	2,4-Hexadiyne	hexadiyne
900	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
901	C₆H₆	Benzene	benzene
902	C₆H₆	Trimethylenecycopropane	tmcp
903	C₆H₆⁺	Benzene cation	c6h6+
904	C₆H₈	(E)-hexa-1,3,5-triene	c821078
905	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
906	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
907	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
908	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
909	C₆H₈	3-Methylenecyclopentene	c930267
910	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
911	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
912	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
913	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
914	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
915	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
916	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
917	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
918	C₆H₁₀	1-Hexyne	hexyne1
919	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
920	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
921	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
922	C₆H₁₀	2-Hexyne	c764352
923	C₆H₁₀	cyclohexene	cyclohexene
924	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
925	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
926	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
927	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
928	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
929	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
930	C₆H₁₂	(E)-2-Hexene	e2hexene
931	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
932	C₆H₁₂	(E)-hex-3-ene	e3hexene
933	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
934	C₆H₁₂	(Z)-hex-2-ene	z2hexene
935	C₆H₁₂	(Z)-hex-3-ene	z3hexene
936	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
937	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
938	C₆H₁₂	3-methylenepentane	c760214
939	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
940	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
941	C₆H₁₂	Cyclohexane	cyclohexane
942	C₆H₁₂	Cyclopentane, methyl-	c96377
943	C₆H₁₂	Ethylcyclobutane	c4806615
944	C₆H₁₂	hex-1-ene	hexene1
945	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
946	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
947	C₆H₁₄	Hexane	hexane
948	C₆H₁₄	Pentane, 2-methyl-	penta2
949	C₆H₁₄	Pentane, 3-methyl-	penta3
950	C₄N₂	2-Butynedinitrile	c4n2
951	C₄H₂N₂	Fumaronitrile	c4h2n2
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	C₂H₄CO₃	Ethylene carbonate	etco3
990	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
991	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
992	C₄H₅NO	3-Methylisoxazole	isox3m
993	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
994	C₄H₅NS	4-Methylthiazole	c693958
995	C₅H₆O	2-methylfuran	furan2m
996	C₅H₆O	3-Methylfuran	furan3m
997	C₅H₆S	Thiophene, 2-methyl-	c554143
998	C₅H₆S	Thiophene, 3-methyl-	c616444
999	C₄H₆O₂	2,3-Butanedione	c431038
1000	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1001	C₄H₆O₂	Crotonic Acid	crot
1002	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1003	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1004	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1005	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1006	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1007	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1008	C₄H₆OS	Vinyl sulfoxide	c1115157
1009	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1010	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1011	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1012	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1013	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1014	C₄H₇NO	2-Pyrrolidinone	c616455
1015	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1016	C₄H₇NO	Methacrylamide	c79390
1017	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1018	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1019	C₃H₇ONO	Propyl nitrite	prono
1020	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1021	CH₃CH(NH₂)COOH	Alanine	alanine
1022	CH₃NHCH₂COOH	Sarcosine	sarcosine
1023	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1024	NH₂COOC₂H₅	Urethane	urethane
1025	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1026	C₅H₈O	Cyclopentanone	c120923
1027	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1028	C₅H₈O	Methyl cyclopropyl ketone	c765435
1029	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1030	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1031	C₄H₈O₂	1,3-Dioxane	dioxan13
1032	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1033	C₄H₈O₂	1,4-Dioxane	dioxan14
1034	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1035	C₄H₈O₂	Ethyl acetate	c141786
1036	C₄H₈OS	s-Ethyl thioacetate	c625605
1037	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1038	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1039	C₄H₉NO	Butanamide	c541355
1040	C₄H₉NO	Propanamide, 2-methyl-	c563837
1041	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1042	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1043	C₅H₁₀O	2-methylbutyraldehyde	2meba
1044	C₅H₁₀O	2-Pentanone	mpk
1045	C₅H₁₀O	Cyclopentanol	c96413
1046	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1047	C₅H₁₀O	Pentanal	pal
1048	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1049	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1050	C₅H₁₀S	Cyclopentanethiol	c1679078
1051	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1052	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1053	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1054	C₄H₁₀O₂	1,3-Butanediol	budiol13
1055	C₄H₁₀O₂	1,4-Butanediol	budiol14
1056	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1057	C₄H₁₀OS	Diethyl sulfoxide	c70291
1058	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1059	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1060	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1061	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1062	C₅H₁₂O	1-Pentanol	pentanol1
1063	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1064	C₅H₁₂O	2-Pentanol	peol2
1065	C₅H₁₂O	3-Pentanol	pentan3ol
1066	C₅H₁₂O	Butane, 1-methoxy-	meobu
1067	C₅H₁₂O	Propane, 1-ethoxy-	proet
1068	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1069	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1070	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1071	C₅H₁₂S	1-Pentanethiol	c110667
1072	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1073	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1074	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1075	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1076	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1077	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1078	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1079	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1080	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1081	B₂F₄	Diboron tetrafluoride	b2f4
1082	B₂Cl₄	Diboron tetrachloride	b2cl4
1083	C₂F₄	Tetrafluoroethylene	c2f4
1084	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1085	C₂FCl₃	fluorotrichloroethene	c2fcl3
1086	C₂Cl₄	Tetrachloroethylene	c2cl4
1087	AsF₅	Arsenic pentafluoride	asf5
1088	PCl₅	Phosphorus pentachloride	pcl5
1089	SF₅	Sulfur pentafluoride	sf5
1090	SbCl₅	Antimony pentachloride	sbcl5
1091	BrF₅	bromine pentafluoride	brf5
1092	ClF₅	chlorinepentafluoride	clf5
1093	IF₅	pentafluoroiodine	if5
1094	CF₃CHO	trifluoroacetaldehyde	cf3cho
1095	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1096	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1097	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1098	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1099	CF₃COOH	trifluoroacetic acid	cf3cooh
1100	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1101	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1102	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1103	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1104	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1105	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1106	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1107	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1108	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1109	C₆H₅CH₂	benzyl radical	benzyl
1110	C₆H₅CH₃	toluene	toluene
1111	C₇H₈	cycloheptatriene	cht
1112	C₇H₈	Norbornadiene	norbor
1113	C₇H₈	Quadricyclane	qucy
1114	C₇H₁₄	cycloheptane	c7h14
1115	C₇H₁₆	2-methylhexane	2mhex
1116	C₇H₁₆	3-methylhexane	hex3m
1117	C₇H₁₆	heptane	heptane
1118	C₆H₇N	2-Methylpyridine	mp
1119	C₆H₅NH₂	aniline	aniline
1120	C₆H₁₃N	2-Methylpiperidine	pip2m
1121	C₆H₁₃N	cyclohexanamine	cham
1122	C₆H₁₅N	triethylamine	tea
1123	N₂O₅	Dinitrogen pentoxide	n2o5
1124	C₄H₂O₃	Maleic Anhydride	malan
1125	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1126	C₅H₄O₂	furfural	furfural
1127	C₆H₅O	phenoxy radical	phenoxy
1128	C₅H₅NO	2(1H)-Pyridinone	c72762006
1129	C₅H₅NO	2(3H)-Pyridinone	c9000048
1130	C₅H₅NO	2(5H)-Pyridinone	c9000037
1131	C₅H₅NO	2-Pyridinol	c109104
1132	C₅H₅NO	3(2H)-Pyridinone	c9000004
1133	C₅H₅NO	3(4H)-Pyridinone	c9000026
1134	C₅H₅NO	3(6H)-Pyridinone	c9000015
1135	C₅H₅NO	3-Pyridinol	c109002
1136	C₅H₅NO	4(1H)-Pryidinone	c9000060
1137	C₅H₅NO	4(3H)-Pryidinone	c9000059
1138	C₅H₅NO	4-Pyridinol	c626642
1139	C₆H₅OH	phenol	phenol
1140	C₆H₆O	2,4-Cyclohexadienone	c24599573
1141	C₆H₆O	2,5-Cyclohexadienone	c5664335
1142	C₆H₅SH	Benzenethiol	phsh
1143	HO₂CCHNH₂CH₂OH	Serine	serine
1144	C₄H₈O₂S	Sulfolane	sulfolane
1145	CH(C₂H₃)₃	trivinyl methane	tvm
1146	C₆H₁₀O	cyclohexanone	chexo
1147	C₆H₁₂O	hexanal	c6h12o
1148	C₃H₇OC₃H₇	di-n-propyl ether	propr
1149	F₂CCCF₂	tetrafluoroallene	pfa
1150	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1151	PF₆^-	Hexafluorophosphate ion	pf6-
1152	SeF₆	Selenium hexafluoride	sef6
1153	SF₅Cl	sulfur chloropentafluoride	sf5cl
1154	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1155	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1156	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1157	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1158	C₆H₅F	Fluorobenzene	bzf
1159	C₆H₅Cl	chlorobenzene	bzcl
1160	C₆H₅Br	bromobenzene	bzbr
1161	C₈H₆	Calicene	calicene
1162	C₆H₅CCH	phenylacetylene	phac
1163	C₈H₆	benzocyclobutadiene	bcbd
1164	C₈H₆	Pentalene	pentalene
1165	C₆H₅CHCH₂	Styrene	styrene
1166	C₈H₈	cubane	cubane
1167	C₈H₈	cyclooctatetraene	cot
1168	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1169	CH₃C₆H₄CH₃	meta-xylene	mxylene
1170	CH₃C₆H₄CH₃	paraxylene	pxylene
1171	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1172	C₈H₁₆	cyclooctane	cyclooct
1173	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1174	C₈H₁₈	Octane	c8h18
1175	C₆H₅CN	phenyl cyanide	phcn
1176	C₆H₁₂N₂	Triethylenediamine	ted
1177	C₄O₄^--	squarate dianion	c4o4--
1178	S₈	Octasulfur	s8
1179	C₆H₄O₂	parabenzoquinone	pbq
1180	C₄H₄N₂O₂	Uracil	uracil
1181	C₆H₅OCH₃	Anisole	anisole
1182	C₆H₁₂O₂	Methyl pivalate	c598981
1183	C₆H₁₂O₂	Hexanoic acid	hexa
1184	C₄F₄	tetrafluorcyclobutadiene	c4f4
1185	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1186	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1187	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1188	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1189	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1190	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1191	C₂F₆	hexafluoroethane	c2f6
1192	IF₇	Iodine heptafluoride	if7
1193	C₆H₄F₂	metadifluorobenzene	mdfb
1194	C₆H₄F₂	orthodifluorobenzene	odfb
1195	C₆H₄F₂	1,4-difluorobenzene	pdfb
1196	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1197	C₉H₈	Indene	indene
1198	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1199	C₉H₁₂	n-propyl benzene	prbz
1200	C(CN)₄	tetracyanomethane	c5n4
1201	C₅H₄N₄	purine	purine
1202	C₈H₇N	Indole	indole
1203	C₃H₃N₃O₃	cyanuric acid	cyanuric
1204	C₆H₅NO₂	Nitrobenzene	c6h5no2
1205	C₆H₅COOH	benzoic acid	benzo
1206	CH₃COC₆H₅	acetophenone	acph
1207	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1208	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1209	C₁₀H₁₆	adamantane	adamantane
1210	C₆N₄	Tetracyanoethylene	tcne
1211	C₆N₄^-	tetracyanoethylene anion	tcne-
1212	C₁₀H₂₂	Decane	decane
1213	C₄F₆	perfluorobutadiene	c4f6
1214	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1215	C₃F₈	perfluoropropane	c3f8
1216	Fe(CO)₅	Iron pentacarbonyl	ipc
1217	Fe(C₅H₅)₂	ferrocene	fecp2
1218	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1219	C₁₂H₈	Acenaphthylene	acenaph
1220	C₁₂H₁₀	biphenyl	biphenyl
1221	C₁₂H₁₀	Heptalene	heptalene
1222	C₆H₁₂O₆	Inositol	inositol
1223	C₆F₆	hexafluorobenzene	c6f6
1224	C₁₃H₁₀	Fluorene	fluorene
1225	C₁₄H₁₀	Anthracene	anth
1226	C₁₄H₁₀	Phenanthrene	phenanthrene
1227	C₁₂H₁₀N₂	azobenzene	azobenzene
1228	C₁₆H₁₀	Pyrene	pyrene
1229	C₁₈H₁₂	Tetracene	tetracene
1230	C₂₄H₁₂	Coronene	coronene
1231	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