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

List of which calculations are completed at B2PLYP=FULL /6-31G*

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	K	Potassium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	KH	Potassium hydride	¹Σ	C_∞v
17	Be	Beryllium atom	¹S	K_h
18	Mg	Magnesium atom	¹S	K_h
19	Ca	Calcium atom	¹S	K_h
20	Zn	Zinc atom	¹S	K_h
21	BeH	beryllium monohydride	²Σ	C_∞v
22	MgH	magnesium monohydride	²Σ	C_∞v
23	TiH	Titanium monohydride	⁴Φ	C_∞v
24	ZnH⁺	Zinc, protonated
25	BeH₂⁺	Beryllium dihydride cation
26	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
27	B	Boron atom	²P	K_h
28	Al	Aluminum atom	²P	K_h
29	Al^-	Aluminum atom anion	³P	K_h
30	Al⁺	Aluminum atom cation	¹S	K_h
31	Sc	Scandium atom	²D	K_h
32	Sc⁺	Scandium cation	³D	K_h
33	Ga	Gallium atom	²P
34	Ga^-	Gallium atom anion	³P	O_h
35	Ga⁺	Gallium atom cation	¹S
36	BH	Boron monohydride	¹Σ	C_∞v
37	BH	Boron monohydride	³Π	C_∞v
38	ScH	Scandium monohydride	¹Σ	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	BH₂	boron dihydride	²A₁	C_2v
43	AlH₂	aluminum dihydride	²A₁	C_2v
44	BH₃⁺	boron trihydride cation	²B₂	C_2v
45	BH₃⁺	boron trihydride cation		C_2v
46	AlH₃	aluminum trihydride	¹A₁^'	D_3h
47	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
48	AlH₃^-	aluminum trihydride anion		C_3v
49	ScH₃	Scandium trihydride	¹A₁^'	D_3h
50	ScH₃	Scandium trihydride	¹A₁	C_3v
51	BH₄	borohydride	²B₂	C_2v
52	BH₄^-	borohydride anion	¹A₁	T_d
53	C	Carbon atom	³P₀	K_h
54	C^-	Carbon atom anion	²D	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	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	¹A₁	C_2v
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 radical	²A₁	D_3h
74	CH₃^-	methyl anion	¹A₁	C_3v
75	CH₃⁺	methyl cation	¹A₁^'	D_3h
76	SiH₃	Silyl radical	²A₁	C_3v
77	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
78	GeH₃	Germyl radical	²A₁	C_3v
79	GeH₃⁺	germyl cation	¹A₁^'	D_3h
80	CH₄	Methane	¹A₁	T_d
81	CH₄^-	Methane anion	²A₁	T_d
82	CH₄^-	Methane anion	²A₁	C_3v
83	SiH₂D₂	silane-d2
84	SiH₄	Silane	¹A₁	T_d
85	GeH₄	Germane	¹A₁	T_d
86	SiH₅⁺	Silane, protonated
87	N	Nitrogen atom	⁴S	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	NH	Imidogen	³Σ^-	C_∞v
95	PH	phosphorus monohydride	³Σ^-	C_∞v
96	AsH	Arsenic monohydride	³Σ	C_∞v
97	ND₂	Amidogen-d2	²B₁	C_2v
98	NH₂	Amino radical	²B₁	C_2v
99	NH₂⁺	Amino cation	³B₁	C_2v
100	NH₂⁺	Amino cation	¹A₁	C_2v
101	NH₃	Ammonia	¹A₁	C_3v
102	NH₃^-	Ammonia anion	²A₁	C_3v
103	NH₃⁺	ammonia cation	²A₂^"	D_3h
104	PH₃	Phosphine	¹A₁	C_3v
105	PH₃⁺	Phosphine cation	²A₁	C_3v
106	AsH₃	Arsine	¹A₁	C_3v
107	AsH₃⁺	Arsine cation	²A₁	C_3v
108	AsH₄⁺	Arsonium
109	NH₄	Ammonium radical
110	NH₄⁺	ammonium cation	¹A₁	T_d
111	PH₄	Phosphoranyl radical
112	PH₄⁺	phosphonium cation
113	O	Oxygen atom	³S	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	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	H₂O	Water	¹A₁	C_2v
133	H₂O^-	water anion	²A₁	C_2v
134	H₂O^-	water anion	²A^'	C_s
135	H₂O⁺	water cation	²B₁	C_2v
136	HDO	Water-d1	¹A₁	C_2v
137	H₂S	Hydrogen sulfide	¹A₁	C_2v
138	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
139	H₂Se	Hydrogen selenide	¹A₁	C_2v
140	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
141	H₃O⁺	hydronium cation	¹A₁	C_3v
142	H₃S⁺	Sulfonium cation	¹A₁	C_3v
143	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
144	F	Fluorine atom	²P	K_h
145	F^-	Fluorine atom anion	¹S	K_h
146	F⁺	Fluorine atom cation	³S	K_h
147	F⁺	Fluorine atom cation	¹D	K_h
148	Cl	Chlorine atom	²P	K_h
149	Cl^-	Chlorine atom anion	¹S	K_h
150	Cl⁺	Chlorine atom cation	³P	K_h
151	Cl⁺	Chlorine atom cation	¹D	K_h
152	Br	Bromine atom	²P	K_h
153	Br^-	Bromine atom anion	¹S	K_h
154	Br⁺	Bromine atom cation	³P	K_h
155	HF	Hydrogen fluoride	¹Σ	C_∞v
156	HF^-	hydrogen fluoride anion	²Σ	C_∞v
157	HF⁺	hydrogen fluoride cation	²Π	C_∞v
158	HCl	Hydrogen chloride	¹Σ	C_∞v
159	HCl^-	hydrogen chloride anion	²Σ	C_∞v
160	HCl⁺	hydrogen chloride cation	²Π	C_∞v
161	HBr	hydrogen bromide	¹Σ	C_∞v
162	HBr^-	hydrogen bromide anion	²Σ	C_∞v
163	HBr⁺	hydrogen bromide cation	²Π	C_∞v
164	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
165	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
166	Ne	Neon atom	¹S	K_h
167	Ne	Neon atom
168	Kr	Krypton atom	¹S	K_h
169	Kr⁺	Krypton cation	²P	K_h
170	HeLi⁺	Helium Lithium cation
171	NeH	neon hydrogen	²Σ	C_∞v
172	ArH⁺	Argon hydride cation	¹Σ	C_∞v
173	KrH⁺	Protonated Krypton	¹Σ	C_∞v
174	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
175	NaLi	lithium sodium	¹Σ	C_∞v
176	Na₂	Sodium diatomic	¹Σ_g	D_∞h
177	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
178	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
179	NaK⁺	Sodium Potassium diatomic cation		1
180	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
181	BeMg	Beryllium Magnesium	¹Σ	C_∞v
182	LiB	Lithium boride	³Π	C_∞v
183	LiAl	Lithium Aluminum
184	NaAl	Sodium aluminum	¹Σ	C_∞v
185	BeB	Beryllium monoboride	²Π	C_∞v
186	B₂	Boron diatomic	³Σ_g	D_∞h
187	B₂	Boron diatomic	¹Σ_g	D_∞h
188	B₂	Boron diatomic	⁵Σ_u	D_∞h
189	B₂⁺	Boron diatomic cation	²Π	D_∞h
190	BAl	Boron Aluminum	³Σ	C_∞v
191	Al₂	Aluminum diatomic	³Σ_g	D_∞h
192	BGa	Boron Gallium	³Σ	C_∞v
193	AlGa	Aluminum Gallium	³Σ	C_∞v
194	AlGa	Aluminum Gallium	¹Σ	C_∞v
195	Ga₂	Gallium diatomic	³P_iu
196	HBBH	Diborane(2)	³Σ_G	D_∞h
197	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
198	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
199	B₂H₆	Diborane	¹A_g	D_2h
200	B₂H₆⁺	Diborane cation
201	Al₂H₆	dialane	¹A_G	D_2h
202	Ga₂H₆	digallane	¹A_G	D_2h
203	BeC	Beryllium Carbide	³Σ^-	C_∞v
204	BeC	Beryllium Carbide
205	CaC	Calcium monocarbide
206	AlC	Aluminum carbide	⁴Σ	C_∞v
207	BSi	Boron silicide	⁴Σ	C_∞v
208	BSi	Boron silicide	²Σ	C_∞v
209	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
210	C₂	Carbon diatomic	³Π_u	D_∞h
211	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
212	SiC	silicon monocarbide	³Σ	C_∞v
213	SiC	silicon monocarbide	¹Σ	C_∞v
214	GeC	Germanium monocarbide	¹Σ	C_∞v
215	SiGe	Silicon Germanium
216	C₂H	Ethynyl radical	²Σ	C_∞v
217	C₂H^-	Ethynyl anion	¹Σ	C_∞v
218	C₂H₂	Acetylene	¹Σ_g	D_∞h
219	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
220	C₂H₂⁺	acetylene cation
221	H₂CC^-	vinylidene anion
222	HCCH^-	acetylene anion
223	HCCH^-	acetylene anion
224	Si₂H₂	disilyne
225	Si₂H₂	disilyne
226	Si₂H₂	disilyne
227	Si₂H₂	disilyne
228	CH₃Li	methyl lithium	¹A₁	C_3v
229	CH₂BH	methyleneborane	¹A₁	C_2v
230	C₂H₃	vinyl	²A^'	C_s
231	C₂H₃^-	vinyl anion	¹A^'	C_s
232	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
233	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
234	C₂H₄	Ethylene	¹A_g	D_2h
235	C₂H₄^-	Ethylene anion	²A_g	C_2h
236	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
237	C₂H₄⁺	Ethylene cation	²B₃	D₂
238	Si₂H₄	Disilene
239	Si₂H₄	Disilene
240	Si₂H₄	Disilene
241	CH₃BH₂	methylborane	¹A^'	C_s
242	C₂H₅	Ethyl radical	²A^'	C_s
243	C₂H₆	Ethane	¹A_1g	D_3d
244	Si₂H₆	disilane	¹E_u	D_3d
245	LiN	Lithium Nitride	³Σ	C_∞v
246	LiP	Lithium monophosphide
247	LiP	Lithium monophosphide
248	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
249	MgN	Magnesium Nitride
250	MgN	Magnesium Nitride
251	BP	Boron monophosphide	³Π	C_∞v
252	BP	Boron monophosphide	¹Σ	C_∞v
253	AlP	Aluminum monophosphide	³Σ	C_∞v
254	AlP	Aluminum monophosphide	³Π	C_∞v
255	AlP	Aluminum monophosphide	¹Σ	C_∞v
256	GaP	Gallium monophosphide	³Σ	C_∞v
257	GaP	Gallium monophosphide	¹Σ	C_∞v
258	GaAs	Gallium arsenide	³Π
259	GaAs	Gallium arsenide	¹Σ
260	BN	boron nitride	³Π	C_∞v
261	BN	boron nitride	¹Σ	C_∞v
262	AlN	Aluminum nitride	³Π_i	C_∞v
263	CN	Cyano radical	²Σ	C_∞v
264	CN^-	cyanide anion	¹Σ	C_∞v
265	SiP	Silicon monophosphide	²Π	C_∞v
266	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
267	N₂	Nitrogen diatomic
268	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
269	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
270	PN	Phosphorus mononitride	¹Σ	C_∞v
271	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
272	HCN	Hydrogen cyanide	¹Σ	C_∞v
273	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
274	HNC⁺	hydrogen isocyanide cation
275	HCP⁺	Phosphaethyne cation
276	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
277	LiNH₂	lithium amide
278	HBNH	Boranimine	¹Σ	C_∞v
279	H₂NN	Isodiazene
280	N₂H₂	(E)-diazene	¹A_g	C_2h
281	N₂H₂	(Z)-Diazene	¹A₁	C_2v
282	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
283	CH₂NH	Methanimine	¹A^'	C_s
284	CH₂NH⁺	Methanimine cation
285	CHNH₂	aminomethylene
286	CHNH₂⁺	Aminocarbene cation
287	CH₂PH	Phosphaethene	¹A^'	C_s
288	BH₂NH₂	Boranamine
289	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
290	N₂H₄	Hydrazine	¹A	C₂
291	N₂H₄⁺	hydrazine cation	²A_G	C_2h
292	CH₃NH₂	methyl amine	¹A^'	C_s
293	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
294	SiH₃NH₂	Silane, amino
295	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
296	BH₃PH₃	borane phosphine
297	BH₃NH₃	borane ammonia	¹A₁	C_3v
298	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
299	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
300	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
301	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
302	N₂H₇⁺	ammonia ammonium dimer
303	LiO	lithium oxide	²Σ	C_∞v
304	LiS	Lithium monosulfide	²Π	C_∞v
305	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
306	NaO	sodium monoxide	²Σ	C_∞v
307	KO	Potassium monoxide	²Σ	C_∞v
308	KO⁺	Potassium monoxide cation	³Σ	C_∞v
309	NaS	Sodium sulfide	²Π	C_∞v
310	LiSe	Lithium monoselenide
311	CaO	Calcium monoxide	¹Σ	C_∞v
312	CaS	Calcium sulfide	¹Σ	C_∞v
313	BO	boron monoxide	²Σ	C_∞v
314	AlO	Aluminum monoxide	²Σ	C_∞v
315	BS	boron sulfide	²Σ	C_∞v
316	AlS	Aluminum sulfide	²Σ	C_∞v
317	ScO	Scandium monoxide	²Σ	C_∞v
318	GaO	Gallium monoxide	²Σ	C_∞v
319	GaS	Gallium monosulfide
320	CO	Carbon monoxide	¹Σ	C_∞v
321	CO^-	carbon monoxide anion	²Π	C_∞v
322	CO⁺	carbon monoxide cation	²Σ	C_∞v
323	SiO	Silicon monoxide	¹Σ	C_∞v
324	SiS	silicon monosulfide	¹Σ	C_∞v
325	TiO	Titanium monoxide	³Δ	C_∞v
326	CSe	Carbon monoselenide	¹Σ	C_∞v
327	GeO	Germanium monoxide	¹Σ	C_∞v
328	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
329	GeS	Germanium monosulfide	¹Σ	C_∞v
330	SiSe	Silicon Monoselenide
331	SiSe⁺	Silicon Monoselenide cation
332	GeSe	Germanium monoselenide
333	NO	Nitric oxide	²Π	C_∞v
334	NO^-	nitric oxide anion	³Σ	C_∞v
335	NO⁺	nitric oxide cation	¹Σ	C_∞v
336	NS	Mononitrogen monosulfide	²Π	C_∞v
337	PO	Phosphorus monoxide	²Π	C_∞v
338	PS	phosphorus sulfide	²Σ	C_∞v
339	VO	Vanadium monoxide	⁴Σ^-
340	NSe	Nitrogen monoselenide	²Π	C_∞v
341	AsS	Arsenic monosulfide	²Π	C_∞v
342	PSe	Phosphorus monoselenide	²Π	C_∞v
343	AsSe	Arsenic monoselenide	²Π	C_∞v
344	O₂	Oxygen diatomic	³Σ_g	D_∞h
345	O₂^-	oxygen diatomic anion	²Π	D_∞h
346	O₂^--	dioxygen dianion
347	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
348	SO	Sulfur monoxide	³Σ	C_∞v
349	SO	Sulfur monoxide	¹Σ	C_∞v
350	SO⁺	sulfur monoxide cation	²Π	C_∞v
351	S₂	Sulfur diatomic	³Σ_g	D_∞h
352	SeO	Selenium monoxide	³Σ	C_∞v
353	Se₂	Selenium diatomic	³Σ_g	D_∞h
354	LiOH	lithium hydroxide	¹Σ	C_∞v
355	KOH	Potassium hydroxide	¹Σ	C_∞v
356	BeOH	beryllium monohydroxide	²A^'	C_s
357	BeOH	beryllium monohydroxide	²Σ	C_∞v
358	MgOH	magnesium hydroxide	²A^'	C_s
359	HBO	Boron hydride oxide	¹Σ	C_∞v
360	HBS	hydrogen boron sulfide	¹Σ	C_∞v
361	COH	Hydroxymethylidyne
362	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
363	HCO	Formyl radical	²A^'	C_s
364	HCO^-	formyl anion	¹A^'	C_s
365	HCO⁺	Formyl cation	¹Σ	C_∞v
366	HNO	Nitrosyl hydride	¹A^'	C_s
367	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
368	NOH	Hydroxyimidogen	³A^"	C_s
369	NOH⁺	O-protonated nitric oxide	²A^'	C_s
370	HO₂	Hydroperoxy radical	²A^"	C_s
371	HO₂⁺	Hydroperoxy cation	³A^"	C_s
372	HSO⁺	Sulfur Monoxide, S-protonated
373	SOH	Sulfur Hydroxide
374	SOH⁺	Sulfur Monoxide, protonated
375	H₂CO	Formaldehyde	¹A₁	C_2v
376	H₂CO^-	formaldehyde anion	²A^'	C_s
377	H₂CO^-	formaldehyde anion
378	H₂CO⁺	formaldehyde cation	²B₂	C_2v
379	H₂CS	Thioformaldehyde	¹A₁	C_2v
380	H₂CS^-	thioformaldehyde anion
381	H₂CS^-	thioformaldehyde anion
382	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
383	H₂CSe	Selenoformaldehyde
384	H₂NO	nitroxide	²B₁	C_2v
385	H₂NO	nitroxide	²A^'	C_s
386	H₂O₂	Hydrogen peroxide	¹A	C₂
387	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
388	H₂OO	water oxide
389	HOSH	hydrogen thioperoxide
390	H₂S₂	Disulfane	¹A	C₂
391	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
392	H₂Se₂	hydrogen diselenide
393	CH₂OH	Hydroxymethyl radical	²A	C₁
394	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
395	CH₃O^-	methoxy anion	¹A₁	C_3v
396	CH₃O⁺	Methoxy cation	³A₁	C_3v
397	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
398	NH₂OH	hydroxylamine	¹A^'	C_s
399	NH₂OH⁺	Hydroxylamine cation
400	NH₂SH	Thiohydroxylamine
401	NH₂SH	Thiohydroxylamine
402	NH₃S	sulfidoazane
403	CH₃OH	Methyl alcohol	¹A^'	C_s
404	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
405	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
406	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
407	CH₃SH	Methanethiol	¹A^'	C_s
408	CH₃SH⁺	Methanethiol cation	²A^"	C_s
409	SiH₃OH	silanol
410	NH₂OH₂⁺	protonated hydroxylamine
411	NH₃OH⁺	N-protonated hydroxylamine
412	H₂OH₂O	water dimer	¹A^'	C_s
413	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
414	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
415	LiF	lithium fluoride	¹Σ	C_∞v
416	LiCl	lithium chloride	¹Σ	C_∞v
417	NaF	sodium fluoride	¹Σ	C_∞v
418	NaF⁺	sodium fluoride cation	²Σ	C_∞v
419	NaCl	Sodium Chloride	¹Σ	C_∞v
420	LiBr	Lithium Bromide	¹Σ	C_∞v
421	LiF⁺	lithium fluoride cation	²Π	C_∞v
422	BeF	Beryllium monofluoride	²Σ	C_∞v
423	BeCl	beryllium monochloride	²Σ	C_∞v
424	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
425	TiCl	Titanium Monochloride	⁴Σ	C_∞v
426	ZnF	Zinc monofluoride	²Σ	C_∞v
427	CaBr	Calcium monobromide
428	BF	Boron monofluoride	¹Σ	C_∞v
429	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
430	AlCl	Aluminum monochloride	¹Σ	C_∞v
431	ScF	Scandium monofluoride	¹Σ	C_∞v
432	GaF	Gallium monofluoride	¹Σ	C_∞v
433	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
434	AlBr	Aluminum monobromide
435	GaCl	Gallium monochloride	¹Σ_G	C_∞v
436	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
437	GaBr	Gallium monobromide
438	CF	Fluoromethylidyne	²Π	C_∞v
439	CCl	carbon monochloride	²Π	C_∞v
440	SiF	silicon monofluoride	²Π	C_∞v
441	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
442	SiCl	Clorosilylidyne	²Π	C_∞v
443	CBr	Carbon monobromide	²Π	C_∞v
444	GeF	Germanium monofluoride	²Π	C_∞v
445	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
446	GeCl	Germanium monochloride	²Π	C_∞v
447	GeCl⁺	Germanium monochloride cation
448	SiBr	Silicon monobromide	²Π	C_∞v
449	SiBr⁺	Silicon monobromide cation
450	NF	nitrogen fluoride	³Σ	C_∞v
451	NCl	nitrogen monochloride	³Σ	C_∞v
452	AsF	Arsenic monofluoride	³Σ	C_∞v
453	AsCl	Arsenic monochloride	³Σ	C_∞v
454	PBr	Phosphorus monobromide
455	FO	Oxygen monofluoride	²Π	C_∞v
456	ClO	Monochlorine monoxide	²Π	C_∞v
457	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
458	SF	Monosulfur monofluoride	²Π	C_∞v
459	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
460	SCl	sulfur monochloride	²Π	C_∞v
461	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
462	BrO	Bromine monoxide	²Π	C_∞v
463	BrO⁺	Bromine monoxide cation
464	SeF	Selenium monofluoride	²Π	C_∞v
465	SBr	Sulfur monobromide radical
466	SBr⁺	Sulfur monobromide cation
467	SeCl	Selenium monochloride	²Π	C_∞v
468	SeBr	Selenium monobromide
469	BrCl	Bromine monochloride	¹Σ	C_∞v
470	F₂	Fluorine diatomic	¹Σ_g	D_∞h
471	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
472	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
473	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
474	ClF⁺	clorine monofluoride cation	²Π	C_∞v
475	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
476	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
477	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
478	BrF	Bromine monofluoride	¹Σ	C_∞v
479	Br₂	Bromine diatomic	¹Σ_g	D_∞h
480	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
481	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
482	HCF	Fluoromethylene	¹A^'	C_s
483	HCF	Fluoromethylene	³A^"	C_s
484	HSiF	fluorosilylene
485	HSiCl	Chlorosilylene
486	HSiBr	monobromosilylene
487	HOF	Hypofluorous acid	¹A^'	C_s
488	HOCl	hypochlorous acid	¹A^'	C_s
489	HOCl⁺	hypochlorous acid cation
490	HOBr	Hypobromous acid	¹A^'	C_s
491	F₂H⁺	Fluorine, protonated	¹A^'	C_s
492	ClFH⁺	Chlorine fluoride, F-protonated
493	FClH⁺	Chlorine fluoride, Cl-protonated
494	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
495	CH₂Br	bromomethyl radical
496	CH₂F	fluoromethyl radical	²A	C_s
497	CH₂F⁺	fluoromethyl cation
498	CH₂Cl⁺	chloromethyl cation
499	CH₂Cl	chloromethyl radical	²A^'	C_s
500	CH₂Cl	chloromethyl radical	²B₁	C_2v
501	NH₂Cl	chloramine	¹A^'	C_s
502	CH₃F⁺	methyl fluoride cation
503	CD₃F	methylfluoride-d3	¹A₁	C_3v
504	CH₃F	Methyl fluoride	¹A₁	C_3v
505	CH₃Cl	Methyl chloride	¹A₁	C_3v
506	CH₃Cl⁺	Methyl chloride cation
507	SiH₃F	monofluorosilane	¹A₁	C_3v
508	SiH₃Cl	chlorosilane	¹A₁	C₁
509	CH₃Br	methyl bromide	¹A₁	C_3v
510	GeH₃F	monofluorogermane
511	GeH₃Cl	monochlorogermane
512	SiH₃Br	bromosilane	¹A₁	C_3v
513	NH₃Cl⁺	protonated monochloroammonia
514	CH₃ClH⁺	methyl chloride, protonated
515	NH₄Cl	Ammonium chloride
516	LiNe⁺	Lithium Neon cation
517	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
518	Ar₂	Argon diatomic	¹S_g	D_∞h
519	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
520	Li₃	Lithium trimer	²B₂	C_2v
521	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
522	C₃	carbon trimer	¹Σ_g	D_∞h
523	C₃	carbon trimer	¹A₁	C_2v
524	SiC₂	Silicon dicarbide
525	C₃H₃	cyclopropenyl radical	²A^'	C_s
526	C₃H₃	Propargyl radical	²B₁	C_s
527	C₃H₄	cyclopropene	¹A₁	C_2v
528	CH₂CCH₂	allene	¹A₁	D_2d
529	CH₃CCH	propyne	¹A^'	C_3v
530	C₃H₅	Allyl radical	²A₂	C_2v
531	C₃H₆	Cyclopropane	¹A₁^'	D_3h
532	CH₂CHCH₃	Propene	¹A^'	C_s
533	C₃H₇	n-Propyl radical	²A^"	C₁
534	C₃H₇⁺	cyclopropane, protonated
535	CH₃CHCH₃	Isopropyl radical	²A	C₂
536	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
537	C₃H₈	Propane	¹A₁	C_2v
538	Si₃H₈	trisilane
539	LiCN	lithium cyanide	¹Σ	C*V LiCN
540	LiCN	lithium cyanide	¹A^'	C_s
541	LiCN	lithium cyanide	¹Σ	C*V LiNC
542	NaCN	Sodium Cyanide	¹Σ	C_∞v
543	NaCN	Sodium Cyanide	¹A	C_s
544	NaCN	Sodium Cyanide	¹Σ	C_∞v
545	KCN	Potassium cyanide	¹Σ	C_∞v
546	KCN	Potassium cyanide	¹Σ	C_∞v
547	KCN	Potassium cyanide	¹A^'	C_s
548	ZnCN	Zinc monocyanide	²Σ	C_∞v
549	ZnNC	Zinc isocyanide	²Σ	C_∞v
550	AlCN	Aluminum monocyanide
551	AlNC	Aluminum isocyanide
552	CNN	Diazocarbene
553	N₃	azide radical	²Π_g	D_∞h
554	N₃⁺	azide cation	³Σ_g	D_∞h
555	N₃⁺	azide cation	³Σ	C_∞v
556	HCCN	cyanomethylene	³A^"	C_s
557	HCCN	cyanomethylene	³Σ	C_∞v
558	HCCN	cyanomethylene
559	HN₃	hydrogen azide	¹A^'	C_s
560	HN₃⁺	Hydrazoic acid cation
561	HNCNH	diiminomethane	¹A	C₂
562	NH₂CN	cyanamide	¹A₁	C_2v
563	HNNNH⁺	1,2-Triazadienium
564	NH₂NN⁺	hydrazoic acid, protonated
565	CH₃CN	Acetonitrile	¹A₁	C_3v
566	CH₃CN^-	acetonitrile anion	²E	C_3v
567	CH₃CN^-	acetonitrile anion	²A^'	C_s
568	CHNCH₂	2H-Azirine
569	CHNHCH	1H-Azirine
570	H₂CCNH	Ethenimine
571	H₂CNCH	methyleneaminomethylene
572	HCCNH₂	Ethynamine
573	HCNCH₂⁺	2H-Azirine cation
574	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
575	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
576	NH₂CNH⁺	cyanamide, cn protonated
577	NH₃CN⁺	cyanamide, amine protonated
578	CH₂CHNH	vinylazine	²A^"	CS cis
579	CH₂CHNH	vinylazine	²A^"	CS trans
580	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
581	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
582	CH₃CH₂NH₂	Ethylamine
583	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
584	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
585	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
586	Li₂O	dilithium oxide	¹Σ_g	D_∞h
587	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
588	Li₂S	dilithium sulfide	¹A₁	C_2v
589	Na₂O	disodium monoxide	¹Σ_g	Linear
590	Na₂O	disodium monoxide	¹A₁	C_2v
591	Na₂S	Sodium sulfide
592	Na₂S	Sodium sulfide
593	LiO₂	Lithium dioxide
594	NaO₂	Sodium superoxide
595	CCO	Dicarbon monoxide	³Σ	C_∞v
596	CCO	Dicarbon monoxide	¹Π	C_∞v
597	NCO	isocyanato radical	²Π	C_∞v
598	BO₂	Boron dioxide	²A^'	D_∞h
599	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
600	N₂O	Nitrous oxide	¹Σ	C_∞v
601	N₂O^-	Nitrous oxide anion	²A^'	C_s
602	CO₂	Carbon dioxide	¹Σ_g	D_∞h
603	OCS	Carbonyl sulfide	¹Σ	C_∞v
604	CS₂	Carbon disulfide	¹Σ_g	D_∞h
605	CS₂^-	Carbon disulfide anion	²A₁	C_2v
606	TiO₂	Titanium dioxide	¹A₁	C_2v
607	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
608	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
609	OCSe	Carbonyl selenide	¹Σ	C_∞v
610	SCSe	Carbon sulfide selenide
611	CSe₂	Carbon diselenide	¹A₁	D_∞h
612	NO₂	Nitrogen dioxide	²A₁	C_2v
613	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
614	NSO	sulfinyl amidogen
615	SNO	Nitrogen oxide sulfide
616	O₃	Ozone	¹A₁	C_s
617	SO₂	Sulfur dioxide	¹A₁	C_2v
618	SSO	Disulfur monoxide	¹A^'	C_s
619	S₃	Sulfur trimer	¹A₁	C_2v
620	S₃	Sulfur trimer
621	S₃⁺	Sulfur trimer cation	²B₂	C_2v
622	SeO₂	Selenium dioxide	¹A₁	C_2v
623	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
624	HCCO	ketenyl radical	²Π	C_∞v
625	HCCO	ketenyl radical	²A^"	C_s
626	HCNO	fulminic acid	¹Σ	C_∞v
627	HCNO	fulminic acid	¹A^'	C_s
628	HNCS	Isothiocyanic acid
629	HNCS	Isothiocyanic acid
630	HSCN	thiocyanic acid	¹A^'	C_s
631	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
632	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
633	HOCO	Hydrocarboxyl radical	¹A^'	cis
634	HOCO	Hydrocarboxyl radical	¹A^'	trans
635	O₃H⁺	protonated ozone	¹A^'	C_s
636	O₃H⁺	protonated ozone
637	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
638	C₂H₂O	Oxirene	¹A₁	C_2v
639	CH₂CO	Ketene	¹A₁	C_2v
640	CH₂CS	Thioketene
641	Be(OH)₂	Beryllium hydroxide
642	Be(OH)₂	Beryllium hydroxide
643	Be(OH)₂	Beryllium hydroxide
644	NH₂NO	Nitrosamide	¹A	C₁
645	H₂COO	Dioxymethyl radical	²A^'	C_s
646	H₂COO⁺	dioxymethyl cation	²A^'	C_s
647	HCOOH	Formic acid	¹A^'	C_s
648	HCOOH	Formic acid
649	HSSSH	trisulfane	¹A^'	C_s
650	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
651	BH₃CO	Borane carbonyl	¹A₁	C_3v
652	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
653	CH₂COH⁺	ketene, protonated
654	CH₃CO	Acetyl radical	²A^'	C_s
655	CH₂NOH	formaldoxime	¹A^'	C_s
656	CH₃NO	nitrosomethane	¹A^'	C_s
657	CHONH₂	formamide	¹A^'	Planar
658	CHONH₂	formamide	¹A	Non-Planar
659	CNOH₃	1,2-oxaziridine	¹A	C₁
660	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
661	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
662	CHSNH₂	thioformamide
663	NHCHSH	Methanimidothioic acid
664	CH₃OO	methylperoxy radical	²A^"	C_s
665	C₂H₄O	Ethylene oxide	¹A₁	C_2v
666	C₂H₄O⁺	ethylene oxide cation
667	CH₃CHO	Acetaldehyde	¹A^'	C_s
668	CH₃CHO⁺	acetaldehyde cation
669	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
670	C₂H₄S	Thiirane	¹A₁	C_2v
671	CH₂CHSH	Ethenethiol
672	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
673	NH₂CHOH⁺	Formamide, O-protonated
674	CH₃SSH	Hydrogen methyl disulfide
675	HSCH₂SH	Methanedithiol
676	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
677	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
678	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
679	NH₂CH₂OH	aminomethanol
680	CH₃CH₂OH	Ethanol	¹A^'	C_s
681	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
682	CH₃CH₂SH	ethanethiol	¹A^'	C_s
683	CH₃CH₂SH	ethanethiol	¹A	C₁
684	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
685	CH₃SCH₃⁺	dimethyl sulfide cation
686	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
687	CuF₂	Copper difluoride	²Π_g	D_∞h
688	CNF	iso cyanogen fluoride	¹Σ	C_∞v
689	BrCN	Cyanogen bromide	¹Σ	C_∞v
690	FBO	Boron monofluoride monoxide
691	BeBr₂	Beryllium bromide
692	CaBr₂	Calcium dibromide
693	FCO	Carbonyl fluoride	²A^'	C_s
694	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
695	ClCO	carbonyl monochloride	²A^'	C_s
696	BF₂	Boron difluoride radical	²A₁	C_2v
697	FNO	Nitrosyl fluoride	¹A^'	C_s
698	ClNO	Nitrosyl chloride	¹A^'	C_s
699	FNS	Thionitrosyl fluoride	¹A^'	C_s
700	FSN	Thiazyl fluoride	¹A^'	C_s
701	OPCl	Phosphorus oxychloride
702	CF₂	Difluoromethylene	¹A₁	D_∞h
703	CFCl	chlorofluoromethylene	¹A^'	C_s
704	SiF₂	Silicon difluoride	¹A₁	C_2v
705	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
706	GeCl₂	Germanium dichloride	¹A₁	C_2v
707	CBr₂	dibromomethylene	¹A₁	C_2v
708	CBr₂	dibromomethylene	³B₁	C_2v
709	FOO⁺	Fluorine dioxide cation
710	ClOO	chloroperoxy radical	²A^"	C_s
711	OClO	Chlorine dioxide	²B₁	D_∞h
712	OClO^-	Chlorine dioxide anion	¹A^'	C_s
713	ClSO	Sulfur chloride oxide	²A^"	C_s
714	BrOO	Bromine dioxide
715	OBrO	Bromine dioxide radical	²B₁	C_2v
716	NF₂	Difluoroamino radical	²B₁	C_2v
717	PF₂	Phosphorus difluoride
718	PF₂⁺	Phosphorus difluoride cation
719	FClO	chlorosyl fluoride	¹A^'	C_s
720	ClOF	Chlorine hypofluorite	¹A^'	C_s
721	SF₂	sulfur difluoride	¹A₁	C_2v
722	SeF₂	Selenium difluoride
723	SeCl₂	Selenium Dichloride
724	SBr₂	Sulfur dibromide
725	SeBr₂	Selenium dibromide
726	Br₃^-	tribromide anion
727	SFCl	Sulfur chloride fluoride
728	HCCF	Fluoroacetylene	¹Σ	C_∞v
729	HCCCl	Chloroacetylene	¹Σ	C_∞v
730	HCCBr	bromoacetylene	¹Σ	C_∞v
731	HFCO⁺	formyl fluoride cation	²A^'	C_s
732	CHCl₂	dichloromethyl radical	²B₁	C_2v
733	CHCl₂	dichloromethyl radical	²A^'	C_s
734	CHF₂	difluoromethyl radical	²A	C_s
735	CHF₂⁺	difluoromethyl cation
736	CHFCl	Chlorofluoromethyl radical
737	CHFCl⁺	Chlorofluoromethyl cation
738	CHCl₂⁺	dichloromethyl cation
739	CHBr₂	dibromomethyl radical
740	NHF₂	difluoramine
741	NHCl₂	dichloroamine
742	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
743	SiH₂F₂	difluorosilane
744	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
745	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
746	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
747	CH₂Br₂	dibromomethane	¹A₁	C_2v
748	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
749	CH₃MgBr	Methyl Magnesium Bromide
750	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
751	CH₂FOH	fluoromethanol
752	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
753	CHClCH₃	1-chloroethyl radical	²A	C₁
754	C₂H₅Br	Ethyl bromide	¹A^'	C_s
755	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
756	C₄	Carbon tetramer	³Σ_g	D_∞h
757	C₄	Carbon tetramer
758	C₄H₂	Diacetylene	¹Σ_g	D_∞h
759	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
760	C₄H₄	Tetrahedrane
761	C₄H₆	1-Methylcyclopropene	¹A	C₁
762	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
763	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
764	C₄H₈	methylcyclopropane	¹A^'	C_s
765	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
766	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
767	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
768	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
769	Li₃N	trilithium nitride	¹A^'	D_3h
770	Li₃N	trilithium nitride	¹A₁	C_3v
771	C₂N₂	Cyanogen	¹Σ_g	D_∞h
772	As₄	Arsenic tetramer	¹A₁	T_d
773	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
774	H₂CNCN	cyanamide, methylene
775	HNCCNH	Ethenediimine
776	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
777	CH₃N₃	methyl azide	¹A^'	C_s
778	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
779	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
780	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
781	C₂H₅CN	ethyl cyanide	¹A^'	C_s
782	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
783	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
784	H₂NCHCHNH₂	diaminoethylene
785	CH₇N₃	triaminomethane
786	C₄H₈	cyclobutane	¹A₁	D_2d
787	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
788	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
789	N(SiH₃)₃	trisilylamine
790	(CH₃)₃NH⁺	protonated trimethyl amine
791	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
792	K₂O₂	dipotassium dioxide
793	C₃O	Tricarbon monoxide	¹Σ	C_∞v
794	ONNO	NO dimer	¹A_g	trans C2H
795	ONNO	NO dimer	¹A₁	cis C2V
796	S₂N₂	Disulfur dinitride	¹A_G	D_2h
797	CS₃^--	Carbonotrithioate
798	NO₃^-	nitrate anion	¹A₁^'	D_3h
799	SO₃	Sulfur trioxide	¹A₁^'	D_3h
800	SO₃^--	Sulfate dianion
801	S₄	Sulfur tetramer
802	S₄	Sulfur tetramer
803	S₄	Sulfur tetramer
804	HNO₃	Nitric acid	¹A^'	C_s
805	NH₂NO₂	nitramide	¹A^'	C_s
806	C₃H₂O	Propadienal
807	C₃H₂O	Propadienal
808	C₂H₂O₂	Ethanedial	¹A_g	C_2h
809	H₂SO₃	Sulfurous acid	¹A^'	C_s
810	C₂H₃NO	Nitrosoethylene
811	CH₃NCO	methylisocyante
812	HOCH₂CN	cyanomethanol
813	CH₃NO₂	Methane, nitro-	¹A^'	C_s
814	NH₂COOH	Carbamic acid	¹A^'	C_s
815	NH₂COOH	Carbamic acid	¹A	C₁
816	H₃AlO₃	Aluminum hydroxide
817	C₃H₄O	Cyclopropanone	¹A₁	C_2v
818	CH₂CHCHO	Acrolein	¹A^'	C_s
819	CH₂CHCHO	Acrolein
820	NH₂CONH₂	Urea	¹A₁	C_2v
821	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
822	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
823	CH₃COCH₂	Acetonyl radical	²A^"	C_s
824	CH₂C(OH)NH₂	1-amino vinyl alchohol
825	CH₃C(OH)=NH	Ethaninidic acid
826	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
827	HCONHCH₃	N-methylformamide	¹A^'	CS cis
828	HCONHCH₃	N-methylformamide	¹A^'	CS trans
829	CH₃CSNH₂	Ethanethioamide
830	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
831	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
832	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
833	C₃H₅OH	Cyclopropanol	¹A	C₁
834	C₃H₆O	2-Propen-1-ol	¹A	C₁
835	C₃H₆O	Acetone enol	¹A^'	C_s
836	C₃H₆O	Oxetane	¹A₁	C_2v
837	C₃H₆O	Oxetane	¹A^'	C_s
838	CH₃CH₂CHO	Propanal	¹A^'	C_s
839	CH₃COCH₃	Acetone	¹A₁	C_2v
840	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
841	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
842	C₃H₇OH	1-Propanol
843	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
844	Li₂F₂	Lithium fluoride dimer
845	FNO₂	Nitryl fluoride	¹A₁	C_2v
846	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
847	ClONO	chlorine nitrite	¹A^'	CS cis
848	CF₂O	Carbonic difluoride	¹A₁	C_2v
849	CF₂O⁺	Carbonic difluoride cation
850	BF₃⁺	boron trifluoride cation	²B₂	C_2v
851	BF₃⁺	boron trifluoride cation
852	BClF₂	Chlorodifluoroborane
853	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
854	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
855	BCl₃⁺	Boron Trichloride cation
856	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
857	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
858	CF₃	Trifluoromethyl radical	²A₁	C_3v
859	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
860	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
861	CF₂Cl	difluorochloromethyl radical
862	SiF₃	Silicon trifluoride radical	²A₁	C_3v
863	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
864	CFCl₂	dichlorofluoromethyl radical
865	CBr₃	tribromomethyl radical
866	ClO₂F	Chloryl fluoride	¹A^'	C_s
867	ClOOCl	Dichlorine dioxide	¹A	C₂
868	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
869	SSCl₂	Thiothionyl chloride
870	NF₃	Nitrogen trifluoride	¹A₁	C_3v
871	NCl₃	nitrogen trichloride	¹A₁	C_3v
872	AsCl₃	Arsenous trichloride	¹A₁	C_3v
873	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
874	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
875	ClF₃	Chlorine trifluoride	¹A₁	C_2v
876	HClO₃	Chloric Acid	¹A^'	C_s
877	HClO₃	Chloric Acid	¹A	C₁
878	CHF₃	Methane, trifluoro-	¹A₁	C_3v
879	SiHF₃	trifluorosilane
880	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
881	CHFClBr	fluorochlorobromomethane	¹A	C₁
882	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
883	CHBr₂F	dibromofluoromethane
884	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
885	AsF₃H⁺	Arsenic trifluoride, protonated
886	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
887	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
888	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
889	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
890	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
891	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
892	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
893	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
894	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
895	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
896	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
897	CH₂BrCH₂Cl	1-bromo-2-chloroethane
898	CH₂BrCH₂Cl	1-bromo-2-chloroethane
899	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
900	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
901	CH₂CHCH₂F	Allyl Fluoride
902	CH₂CHCH₂F	Allyl Fluoride
903	CH₃CHCHF	trans-1-Fluoro-1-propene
904	CH₂FCH₂OH	2-fluoroethanol
905	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
906	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
907	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
908	CH₂FCH₂CH₃	1-Fluoropropane
909	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
910	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
911	B₅H₉	pentaborane9
912	C₅H₄	pentatetraene
913	C₅H₆	Propellane	¹A₁	D_3h
914	C₅H₈	Bicyclo[1.1.1]pentane
915	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
916	C₅H₁₀	Cyclopentane	¹A	C₁
917	CH₂N₄	1H-Tetrazole	¹A^'	C_s
918	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
919	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
920	C₄H₄N	pyrrolide radical	²A₂	C_2v
921	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
922	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
923	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
924	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
925	C₄H₅N	Pyrrole	¹A₁	C_2v
926	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
927	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
928	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
929	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
930	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
931	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
932	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
933	B₂O₃	diboron trioxide
934	B₂O₃	diboron trioxide
935	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
936	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
937	HSO₄^-	bisulfate anion	¹A^'	C_s
938	CHOOCHO	diformyl ether
939	C₃H₃NO	Isoxazole	¹A^'	C_s
940	C₃H₃NO	Oxazole	¹A^'	C_s
941	C₃H₃NS	Thiazole
942	C₄H₄O	Furan	¹A₁	C₂
943	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
944	C₄H₄Se	selenophene
945	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
946	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
947	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
948	CH₂CHSCHCH₂	Divinyl sulfide
949	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
950	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
951	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
952	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
953	C₄H₁₀O	1-Butanol	¹A^'	C_s
954	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
955	C₄H₁₀O	Methyl propyl ether	¹A	C₁
956	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
957	C₄H₉SH	1-Butanethiol
958	BrONO₂	Bromine nitrate	¹A^'	C_s
959	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
960	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
961	TiF₄	Titanium tetrafluoride	¹A₁	T_d
962	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
963	GeF₄	Germanium tetrafluoride	¹A₁	T_d
964	CCl₄	Carbon tetrachloride	¹A₁	T_d
965	CBrCl₂F	bromodichlorofluoromethane
966	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
967	CBr₂ClF	dibromochlorofluoromethane
968	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
969	CFBr₃	fluorotribromomethane	¹A₁	C_3v
970	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
971	CBr₄	Carbon tetrabromide	¹A₁	T_d
972	SiBr₄	Silicon tetrabromide	¹A₁	T_d
973	GeBr₄	Germanium tetrabromide
974	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
975	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
976	SeF₄	Selenium tetrafluoride
977	SCl₄	Sulfur tetrachloride
978	CH₂ClCCCl	1,3-dichloropropyne
979	CHCl₂CCH	3,3-dichloropropyne
980	CHCl₂CHO	dichloroacetaldehyde
981	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
982	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
983	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
984	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
985	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
986	CH₂FCH₂CH₂F	1,3-difluoropropane
987	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
988	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
989	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
990	C₂H₂N₂O	Furazan
991	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
992	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
993	C₆H₂	hexatriyne	¹Σ_g	D_∞h
994	C₆H₆	Prismane
995	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
996	C₆H₆	Benzene	¹A_1g	D_6h
997	C₆H₆	Benzvalene	¹A₁	C_2v
998	C₆H₆	Dewar Benzene
999	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1000	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1001	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1002	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1003	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1004	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1005	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1006	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1007	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1008	C₆H₁₂	hex-1-ene	¹A^'	C_s
1009	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1010	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1011	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1012	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1013	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1014	C₃H₂O₃	vinylene carbonate
1015	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1016	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1017	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1018	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1019	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1020	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1021	C₅H₆O	2H-Pyran
1022	C₅H₆O	Pentadienal
1023	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1024	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1025	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1026	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1027	C₅H₈O	Cyclopentanone	¹A	C₂
1028	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1029	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1030	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1031	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1032	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1033	C₄F₂	difluorobutadiyne
1034	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1035	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1036	C₂ClF₃	Ethene, chlorotrifluoro-
1037	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1038	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1039	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1040	C₂Br₄	tetrabromoethene
1041	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1042	SiF₅^-	silicon pentafluoride anion
1043	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1044	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1045	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1046	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1047	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1048	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1049	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1050	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1051	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1052	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1053	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1054	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1055	C₄H₈O₂	Butanoic acid	¹A	C₁
1056	C₆H₅CH₂	benzyl radical	²B₁	C_s
1057	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1058	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1059	CH(CN)₃	tricyanomethane
1060	HN=C=C(CN)₂	Dicyanoketenimine
1061	C₅H₄O₂	furfural	¹A^'	OCCO cis
1062	C₅H₄O₂	furfural	¹A^'	OCCO trans
1063	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1064	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1065	C₅H₈O₂	Acetylacetone	¹A	C₂
1066	C₇H₁₀	Norbornene
1067	C₆H₁₂O	Oxepane
1068	F₂CCCF₂	tetrafluoroallene
1069	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1070	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1071	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1072	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1073	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1074	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1075	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1076	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1077	C₈H₆	Calicene	¹A₁	C_2v
1078	C₈H₈	cubane	¹A_1G	O_h
1079	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1080	C₈H₁₆	cyclooctane	¹A₁	D_4d
1081	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1082	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1083	S₄N₄	Tetrasulfur tetranitride
1084	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1085	C₅H₉NO₂	Proline	¹A	C₁
1086	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1087	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1088	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1089	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1090	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1091	C₆H₄Cl₂	1,4-dichlorobenzene
1092	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1093	C₉H₂₀	Nonane	¹A₁	C_2v
1094	C(CN)₄	tetracyanomethane	¹A₁	T_d
1095	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1096	C₃F₆	hexafluoropropene
1097	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1098	C₈H₁₈O	1-Octanol
1099	C₁₀H₈	Azulene	¹A₁	C_2v
1100	C₁₀H₈	naphthalene	¹A_g	D_2h
1101	C₁₀H₁₀	bullvalene
1102	C₁₀H₂₂	Decane	¹A_G	C_2h
1103	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1104	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1105	C₁₂H₈	biphenylene	¹A_g	D_2h
1106	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1107	S₂F₁₀	disulphur decafluoride
1108	C₁₃H₁₀	Fluorene
1109	C₁₄H₁₄	Bibenzyl	¹A	C₂
1110	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1111	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1112	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1113	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1114	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na	Sodium atom	na
12	Na^-	Sodium atom anion	na-
13	Na⁺	Sodium atom cation	na+
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH	sodium hydride	nah
21	NaH^-	sodium hydride anion	nah-
22	NaH⁺	sodium hydride cation	nah+
23	KH⁺	Potassium hydrogen cation	kh+
24	CuH	Copper monohydride	cuh
25	Be^-	Beryllium atom anion	be-
26	Be⁺	Beryllium atom cation	be+
27	Mg^-	Magnesium atom anion	mg-
28	Mg⁺	Magnesium atom cation	mg+
29	Ca^-	Calcium atom anion	ca-
30	Ca⁺	Calcium atom cation	ca+
31	Zn^-	Zinc atom anion	zn-
32	Zn⁺	Zinc atom cation	zn+
33	BeH^-	berylium monohydride anion	beh-
34	BeH⁺	beryllium monohydride cation	beh+
35	MgH^-	magnesium monohydride anion	mgh-
36	MgH⁺	magnesium monohydride cation	mgh+
37	CaH	Calcium monohydride	cah
38	CaH⁺	Calcium monohydride cation	cah+
39	ZnH	Zinc monohydride	znh
40	BeH₂	beryllium dihydride	beh2
41	CaH₂	Calcium Hydride	cah2
42	ZnH₂	Zinc hydride	znh2
43	B^-	Boron atom anion	b-
44	B⁺	Boron atom cation	b+
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	BH₂^-	boron dihydride anion	bh2-
51	BH₂⁺	Boron dihydride cation	bh2+
52	AlH₂^-	aluminum dihydride anion	alh2-
53	AlH₂⁺	aluminum dihydride cation	alh2+
54	BH₃	boron trihydride	bh3
55	BH₃^-	boron trihydride anion	bh3-
56	AlH₃⁺	aluminum trihydride cation	alh3+
57	GaH₃	Gallium trihydride	gah3
58	AlH₄^-	Aluminum tetrahydride anion	alh4-
59	C^-	Carbon atom anion	c-
60	C⁺	Carbon atom cation	c+
61	Si⁺	Silicon atom cation	si+
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	SiH₃^-	Silyl anion	sih3-
75	CD₄	methane-d4	cd4
76	CH₂D₂	methane-d2	ch2d2
77	CH₃D	methane-d	ch3d
78	CH₄⁺	Methane cation	ch4+
79	CHD₃	methane-d3	chd3
80	SiH₄⁺	Silane cation	sih4+
81	SnH₄	Stannane	snh4
82	N^-	Nitrogen atom anion	n-
83	N⁺	Nitrogen atom cation	n+
84	P^-	Phosphorus atom anion	p-
85	P⁺	Phosphorus atom cation	p+
86	Sb	Antimony atom	sb
87	NH^-	Imidogen anion	nh-
88	NH⁺	imidogen cation	nh+
89	PH^-	phosphorus monohydride anion	ph-
90	PH⁺	phosphorus monohydride cation	ph+
91	AsH⁺	Arsenic monohydride cation	ash+
92	SbH	Antimony monohydride	sbh
93	NH₂^-	amino anion	nh2-
94	PH₂	Phosphino radical	ph2
95	PH₂^-	Phosphino anion	ph2-
96	PH₂⁺	Phosphino cation	ph2+
97	AsH₂	Arsenic dihydride	ash2
98	AsH₂⁺	Arsenic dihydride cation	ash2+
99	ND₃	Ammonia-d3	nd3
100	SbH₃	Stibine	sbh3
101	O^-	Oxygen atom anion	o-
102	O⁺	Oxygen atom cation	o+
103	Cr	Chromium atom	cr
104	Te	Tellurium atom	te
105	Te⁺	Tellurium atom cation	te+
106	DO	Hydroxyl-d	od
107	DS	Mercapto-d	ds
108	TeH	Telluryl radical	teh
109	D₂O	Deuterium oxide	d2o
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	Ne⁺	Neon atom cation	ne+
125	Ar	Argon atom	ar
126	Ar^-	Argon atom anion	ar-
127	Ar⁺	Argon atom cation	ar+
128	Fe	Iron atom	fe
129	Xe	Xenon atom	xe
130	NeH⁺	neon hydrogen cation	neh+
131	XeH⁺	Xenon, protonated	xeh+
132	Co	Cobalt atom	cobalt
133	Ni	Nickel atom	ni
134	Li₂	Lithium diatomic	li2
135	Li₂^-	lithium diatomic anion	li2-
136	Li₂⁺	lithium diatomic cation	li2+
137	NaLi^-	lithium sodium anion	lina-
138	NaLi⁺	lithium sodium cation	lina+
139	LiK	Lithium Potassium	lik
140	NaK	Sodium Potassium	nak
141	K₂	Potassium diatomic	k2
142	Cu₂	Copper diatomic	cu2
143	LiBe	Lithium Beryllium	libe
144	LiMg	Lithium magnesium	limg
145	NaBe	Sodium Beryllium	nabe
146	NaMg	Sodium Magnesium	namg
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	B₂^-	Boron diatomic anion	b2-
154	Al₂^-	aluminum diatomic anion	al2-
155	Al₂⁺	aluminum diatomic cation	al2+
156	LiBH₄	Lithium borohydride	libh4
157	LiC	Lithium Carbide	lic
158	BC	boron monocarbide	bc
159	BC^-	boron monocarbide anion	bc-
160	BC⁺	boron monocarbide cation	bc+
161	C₂^-	carbon diatomic anion	c2-
162	SiC^-	silicon monocarbide anion	sic-
163	SiC⁺	silicon monocarbide cation	sic+
164	Si₂	Silicon diatomic	si2
165	Si₂^-	silcon diatomic anion	si2-
166	Si₂⁺	silcon diatomic cation	si2+
167	Ge₂	Germanium diatomic	ge2
168	C₂H⁺	Ethynyl cation	c2h+
169	ZnCH₂	Zinc methylene	znch2
170	CCH₂	vinylidene	vinylidene
171	CuCH₃	monomethyl copper	cuch3
172	ZnCH₃	Zinc monomethyl	znch3
173	CH₃CH	methylmethylene	ch3ch
174	CH₂SiH₂	silaethylene	ch2sih2
175	C₂H₅^-	Ethyl anion	c2h5-
176	C₂H₅⁺	Ethyl cation	c2h5+
177	C₂H₆⁺	ethane cation	c2h6+
178	CH₃SiH₃	methyl silane	ch3sih3
179	GeH₃CH₃	methyl germane	geh3ch3
180	C₂H₇⁺	Ethane, protonated	c2h7+
181	LiN⁺	Lithium Nitride cation	lin+
182	BeN	Beryllium mononitride	ben
183	BeN^-	Beryllium mononitride anion	ben-
184	BeN⁺	Beryllium mononitride cation	ben+
185	BN^-	boron nitride anion	bn-
186	AlN^-	aluminum mononitride anion	aln-
187	AlN⁺	aluminum mononitride cation	aln+
188	GaN	Gallium mononitride	gan
189	BN⁺	boron nitride cation	bn+
190	CN⁺	Cyano cation	cn+
191	CP	Carbon monophosphide	cp
192	CP^-	carbon monophosphide anion	cp-
193	CP⁺	carbon monophosphide cation	cp+
194	SiN	Silicon nitride	sin
195	SiN^-	silicon mononitride anion	sin-
196	SiN⁺	silicon mononitride cation	sin+
197	SiP^-	Silicon monophosphide anion	sip-
198	SiP⁺	Silicon monophosphide cation	sip+
199	TiN	Titanium mononitride	tin
200	PN^-	phosphorus nitride anion	pn-
201	PN⁺	phosphorus nitride cation	pn+
202	P₂^-	phosphorus diatomic anion	p2-
203	P₂⁺	phosphorus diatomic cation	p2+
204	AsN	Arsenic mononitride	asn
205	AsP	Arsenic monophosphide	asp
206	SbN	Antimony nitride	sbn
207	As₂	Arsenic diatomic	as2
208	HNB	hydrogen nitrogen boron	hnb
209	HNC	hydrogen isocyanide	hnc
210	HCN^-	Hydrogen cyanide anion	hcn-
211	HCP	Phosphaethyne	hcp
212	NNH	Dinitrogen monohydride	nnh
213	HPO	Hydrogen phosphorus oxide	hpo
214	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
215	CNH₂	Aminomethylidyne radical	cnh2
216	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
217	H₂CN	Dihydrogen cyanide radical	h2cn
218	H₂CN⁺	hydrocyanonium cation	h2cn+
219	HCNH	methyleneazane	hcnh
220	HCNH⁺	N-protonated HCN	hcnh+
221	P₂H₄	Diphosphine	p2h4
222	CH₃PH₂	Methyl phosphine	ch3ph2
223	CH₃NH₃⁺	protonated methylamine	ch3nh3+
224	LiO^-	lithium oxide anion	lio-
225	LiO⁺	lithium oxide cation	lio+
226	NaO^-	sodium oxide anion	nao-
227	NaO⁺	sodium oxide cation	nao+
228	CuO	Copper Monoxide	cuo
229	BeO	beryllium oxide	beo
230	BeO^-	Beryllium monoxide anion	beo-
231	BeO⁺	Beryllium monoxide cation	beo+
232	BeS	beryllium sulfide	bes
233	MgO	magnesium oxide	mgo
234	MgO^-	magnesium oxide anion	mgo-
235	MgO⁺	magnesium oxide cation	mgo+
236	MgS	magnesium sulfide	mgs
237	MgS^-	magnesium sulfide anion	mgs-
238	MgS⁺	magnesium sulfide cation	mgs+
239	ZnO	zinc monoxide	zno
240	ZnS	Zinc sulfide	zns
241	BeS^-	Beryllium monosulfide anion	bes-
242	BeS⁺	Beryllium monosulfide cation	bes+
243	BO^-	boron monoxide anion	bo-
244	AlO^-	Aluminum monoxide anion	alo-
245	AlO⁺	aluminum monoxide cation	alo+
246	BS^-	boron monosulfide anion	bs-
247	BS⁺	boron monosulfide cation	bs+
248	AlS^-	aluminum monosulfide anion	als-
249	AlS⁺	aluminum monosulfide cation	als+
250	BO⁺	boron monoxide cation	bo+
251	CS	carbon monosulfide	cs
252	CS^-	carbon monosulfide anion	cs-
253	CS⁺	carbon monosulfide cation	cs+
254	SiO^-	silicon monoxide anion	sio-
255	SiO⁺	silicon monoxide cation	sio+
256	SiS^-	silicon monosulfide anion	sis-
257	SiS⁺	silicon monosulfide cation	sis+
258	CSe^-	Carbon monoselenide anion	cse-
259	CSe⁺	Carbon monoselenide cation	cse+
260	NS^-	nitrogen sulfide anion	ns-
261	NS⁺	nitrogen sulfide cation	ns+
262	PO^-	phosphorus monoxide anion	po-
263	PO⁺	phosphorus monoxide cation	po+
264	PS^-	phosphorus monosulfide anion	ps-
265	PS⁺	phosphorus monosulfide cation	ps+
266	AsO	Arsenic monoxide	aso
267	SO^-	sulfur monoxide anion	so-
268	S₂^-	sulfur diatomic anion	s2-
269	S₂⁺	sulfur diatomic cation	s2+
270	SeO^-	selenium monoxide anion	seo-
271	SeO⁺	selenium monoxide cation	seo+
272	SeS	Selenium monosulfide	ses
273	SeS^-	selenium monosulfide anion	ses-
274	SeS⁺	selenium monosulfide cation	ses+
275	TeO	Tellurium monoxide	teo
276	Se₂^-	selenium diatomic anion	se2-
277	Se₂⁺	selenium diatomic cation	se2+
278	Te₂	Tellurium diatomic	te2
279	NaOH	sodium hydroxide	naoh
280	CaOH	Calcium monohydroxide	caoh
281	HCS	Thioformyl radical	hcs
282	HCS^-	Thioformyl anion	hcs-
283	HCS⁺	Thioformyl cation	hcs+
284	HNO^-	Nitrosyl hydride anion	hno-
285	HNS	Sulfur imide	hns
286	HNS^-	Sulfur imide anion	hns-
287	HO₂^-	Hydroperoxy anion	ho2-
288	HS₂	Thiosulfeno radical	hs2
289	HOCH	hydroxycarbene	hoch
290	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
291	CH₃O	Methoxy radical	ch3o
292	CH₃S	thiomethoxy	ch3s
293	NH₃O	Ammonia Oxide	nh3o
294	H₂POH	Phosphinous acid	h2poh
295	H₃PO	Phosphine oxide	h3po
296	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
297	CH₃SeH	Methane selenol	ch3seh
298	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
299	H₂ONH₃	Water Ammonia Dimer	h2onh3
300	LiCl^-	lithium chloride anion	licl-
301	LiCl⁺	lithium chloride cation	licl+
302	NaF^-	sodium fluoride anion	naf-
303	KF	Potassium Fluoride	kf
304	NaCl^-	sodium chloride anion	nacl-
305	NaCl⁺	sodium chloride cation	nacl+
306	KCl	Potassium Chloride	kcl
307	CuF	Copper monofluoride	cuf
308	LiBr^-	lithium bromide anion	libr-
309	LiBr⁺	lithium bromide cation	libr+
310	CuCl	Copper monochloride	cucl
311	NaBr	Sodium Bromide	nabr
312	NaBr^-	sodium bromide anion	nabr-
313	NaBr⁺	sodium bromide cation	nabr+
314	KBr	Potassium Bromide	kbr
315	LiI	Lithium Iodide	lii
316	NaI	Sodium Iodide	nai
317	KI	Potassium Iodide	ki
318	LiF^-	lithium fluoride anion	lif-
319	BeF^-	Beryllium monofluoride anion	bef-
320	BeF⁺	Beryllium monofluoride cation	bef+
321	MgF	Magnesium monofluoride	mgf
322	MgF^-	magnesium fluoride anion	mgf-
323	CaF	Calcium monofluoride	caf
324	MgCl	magnesium monochloride	mgcl
325	MgCl^-	magnesium monochloride anion	mgcl-
326	MgCl⁺	magnesium monochloride cation	mgcl+
327	CaCl	calcium monochloride	cacl
328	ZnF^-	Zinc monofluoride anion	znf-
329	ZnF⁺	Zinc monofluoride cation	znf+
330	ZnCl	Zinc monochloride	zncl
331	BeCl^-	beryllium monochloride anion	becl-
332	BeCl⁺	beryllium monochloride cation	becl+
333	BF^-	Boron monofluoride anion	bf-
334	BF⁺	Boron monofluoride cation	bf+
335	AlF^-	Aluminum monofluoride anion	alf-
336	AlF⁺	Aluminum monofluoride cation	alf+
337	BCl	boron monochloride	bcl
338	BCl^-	boron monochloride anion	bcl-
339	BCl⁺	boron monochloride cation	bcl+
340	AlCl^-	aluminum monochloride anion	alcl-
341	AlCl⁺	aluminum monochloride cation	alcl+
342	BBr	Boron monobromide	bbr
343	AlI	Aluminum monoiodide	ali
344	CF^-	carbon monofluoride anion	cf-
345	CF⁺	carbon monofluoride cation	cf+
346	CCl^-	carbon monochloride anion	ccl-
347	CCl⁺	carbon monochloride cation	ccl+
348	SiF^-	silicon monofluoride anion	sif-
349	SiCl^-	silicon monochloride anion	sicl-
350	SiCl⁺	silicon monochloride cation	sicl+
351	NF^-	nitrogen monofluorine anion	nf-
352	NF⁺	nitrogen monofluoirde cation	nf+
353	NCl^-	nitrogen monochloride anion	ncl-
354	NCl⁺	nitrogen monochloride cation	ncl+
355	PF	phosphorus monofluoride	pf
356	PF^-	phosphorus monofluoride anion	pf-
357	PF⁺	phosphorus monofluoride cation	pf+
358	PCl	phosphorus chloride	pcl
359	PCl^-	phosphorus monochloride anion	pcl-
360	PCl⁺	phosphorus monochloride cation	pcl+
361	NBr	nitrogen monobromide	nbr
362	SbF	Antimony monofluoride	sbf
363	SbCl	Antimony monochloride	sbcl
364	FO^-	flourine oxide anion	fo-
365	FO⁺	fluorine monoxide cation	fo+
366	ClO^-	chlorine monoxide anion	clo-
367	SF^-	sulfur monofluoride anion	sf-
368	SCl^-	sulfur monochloride anion	scl-
369	BrO^-	Bromine monoxide anion	bro-
370	IO	Iodine monoxide	io
371	ClF^-	clorine monofluoride anion	clf-
372	BrF^-	bromine fluoride anion	brf-
373	BrF⁺	bromine fluoride cation	brf+
374	BrCl^-	bromine chloride anion	brcl-
375	BrCl⁺	bromine chloride cation	brcl+
376	IF	Iodine monofluoride	if
377	ICl	Iodine monochloride	icl
378	IBr	Iodine monobromide	ibr
379	I₂	Iodine diatomic	i2
380	I₂⁺	Iodine diatomic cation	i2+
381	HCCl	Chloromethylene	hccl
382	CHBr	bromomethylene	chbr
383	DOCl	Hypochlorous acid-d	docl
384	HOBr⁺	Hypobromous acid cation	hobr+
385	HOI	Hypoiodous acid	hoi
386	FHF	Hydrogen difluoride	fhf
387	FHF^-	Hydrogen difluoride anion	fhf-
388	NH₂F	monofluoroamine	nh2f
389	H₂F₂	Hydrogen fluoride dimer	h2f2
390	CD₃Cl	methyl chloride d3	cd3cl
391	CH₃I	methyl iodide	ch3i
392	SiH₃I	Silyl Iodide	sih3i
393	Ne₂	Neon diatomic	ne2
394	C₃⁺	carbon trimer cation	c3+
395	C₃H₃^-	Propargyl anion	c3h3-
396	C₃H₃⁺	cyclopropenyl cation	cpr+
397	C₃H₃⁺	Propargyl cation	c3h3+
398	C₃H₅⁺	Allyl cation	allyl+
399	CH₃CHCH	1-propenyl radical	ch3chch
400	Zn(CH₃)₂	dimethyl zinc	dmz
401	SiH₂(CH₃)₂	dimethylsilane	dms
402	CuCN	Copper cyanide	cucn
403	CN₂	3H-Diazirin-3-ylidene	cn2
404	NCN	Cyanoimidogen	ncn
405	N₃^-	azide anion	n3-
406	HCNN	diazomethyl radical	hcnn
407	CH₂N₂	diazirine	ch2n2
408	CH₂NN	diazomethane	ch2nn
409	CH₃CN⁺	Acetonitrile cation	ch3cn+
410	CH₃NC	methyl isocyanide	ch3nc
411	CH₃CHN	methylmethaniminyl radical	ch3chn
412	NHCHNH₂	aminomethanimine	cn2h4
413	C₂H₅N	Aziridine	c2h5n
414	CH₂CHNH₂	aminoethene	aminoethene
415	CH₂NCH₃	N-methylmethanimine	nmm
416	CH₃CHNH	ethanimine	ethanimine
417	NH₂BHNH₂	diaminoborane	nh2bhnh2
418	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
419	CH₃NHCH₃	Dimethylamine	ch3nhch3
420	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
421	Li₂O⁺	dilithium oxide cation	li2o+
422	CNO^-	fulminate	cno-
423	NCO^-	cyanate	nco-
424	SCN	thiocyanato radical	scn
425	SCN^-	thiocyanide anion	scn-
426	BO₂^-	Boron dioxide anion	bo2-
427	N₂O⁺	Nitrous oxide cation	n2o+
428	NNS	Nitrogen sulfide	nns
429	PPO	Phosphorus oxide phosphide	ppo
430	CO₂^-	Carbon dioxide anion	co2-
431	CO₂⁺	Carbon dioxide cation	co2+
432	OCS⁺	Carbonyl sulfide cation	cos+
433	SiO₂	silicon dioxide	sio2
434	CS₂⁺	Carbon disulfide cation	cs2+
435	GeS₂	Germanium disulfide	ges2
436	SCTe	Carbon sulfide Telluride	scte
437	NO₂^-	Nitrogen dioxide anion	no2-
438	PO₂	Phosphorus dioxide	po2
439	PO₂^-	Phosphorus dioxide anion	po2-
440	PO₂⁺	Phosphorus dioxide cation	po2+
441	AsO₂	Aresenic dioxide	aso2
442	O₃^-	Ozone anion	o3-
443	O₃⁺	Ozone cation	o3+
444	SO₂^-	Sulfur dioxide anion	so2-
445	SO₂⁺	Sulfur dioxide cation	so2+
446	S₃^-	Sulfur trimer anion	s3-
447	TeO₂	Tellurium Dioxide	teo2
448	CS₂H⁺	Carbon disulfide, protonated	cs2h+
449	HNCO	Isocyanic acid	hnco
450	HOCN	cyanic acid	hocn
451	HCO₂^-	formate anion	hco2-
452	HNNO	nitrosoazane	hnno
453	HCOO	formate neutral radical	hcoo
454	HOCO⁺	Hydrocarboxyl cation	hoco+
455	HNO₂	Nitrous acid	hno2
456	HNO₂⁺	nitrous acid cation	hno2+
457	CH₂CO⁺	Ketene cation	ch2co+
458	HCCOH	ethynol	hccoh
459	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
460	CH₂O₂	Dioxirane	diox
461	H₂O₃	Hydrogen trioxide	h2o3
462	NaOCH₃	Sodium methoxide	naoch3
463	CH₂CHO	Vinyloxy radical	ch2cho
464	CH₃CO^-	Acetyl anion	ch3co-
465	CH₃CO⁺	acetyl cation	ch3co+
466	CH₂OOH	CH2OOH radical	ch2ooh
467	CH₃OO^-	methylperoxy anion	ch3oo-
468	CH₃OO⁺	methylperoxy cation	ch3oo+
469	CH₂CHOH	ethenol	ch2choh
470	H₂CONH₂⁺	protonated formamide	h2conh2+
471	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
472	CH₂(OH)₂	methanediol	ch2o2h2
473	CH₃OOH	Methyl peroxide	ch3ooh
474	H₂OH₂CO	water formaldehyde dimer	h2oh2co
475	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
476	CH₃CH₂O	Ethoxy radical	ethoxy
477	CH₃OCH₂	methoxymethyl radical	ch3och2
478	CH₃OHH₂O	methanol water dimer	ch3ohh2o
479	H₂OCH₃OH	water methanol dimer	h2och3oh
480	ZnF₂	Zinc difluoride	znf2
481	FCN	Cyanogen fluoride	fcn
482	ClCN	chlorocyanogen	clcn
483	ICN	Cyanogen iodide	icn
484	BeF₂	Beryllium fluoride	bef2
485	MgF₂	Magnesium fluoride	mgf2
486	BeCl₂	Beryllium chloride	becl2
487	MgCl₂	Magnesium dichloride	mgcl2
488	CaCl₂	Calcium Chloride	cacl2
489	ZnCl₂	Zinc dichloride	zncl2
490	CaF₂	Calcium difluoride	caf2
491	BrNO	Nitrosyl bromide	brno
492	INO	Nitrosyl iodide	ino
493	CF₂^-	Difluoromethylene anion	cf2-
494	CF₂⁺	Difluoromethylene cation	cf2+
495	CCl₂	dichloromethylene	ccl2
496	CCl₂^-	dichloromethylene anion	ccl2-
497	CCl₂⁺	dichloromethylene cation	ccl2+
498	SiCl₂	Dichlorosilylene	sicl2
499	GeF₂	Germanium difluoride	gef2
500	FOO	Dioxygen monofluoride radical	foo
501	ClOO⁺	chloroperoxy cation	cloo+
502	OClO⁺	Chlorine dioxide cation	oclo+
503	ClS₂	Sulfur chloride	cls2
504	NF₂⁺	Difluoroamino cation	nf2+
505	F₂O	Difluorine monoxide	f2o
506	SF₂^-	sulfur difluoride anion	sf2-
507	SF₂⁺	sulfur difluoride cation	sf2+
508	Cl₂O	Dichlorine monoxide	cl2o
509	SCl₂	Sulfur dichloride	scl2
510	BrOCl	Bromine hypochlorite	brocl
511	BrOBr	Bromine oxide	brobr
512	F₃^-	trifluoride anion	f3-
513	Cl₃^-	trichloride anion	cl3-
514	I₃^-	triiodide	i3-
515	HCCF⁺	fluoroacetylene cation	hccf+
516	HFCO	formyl fluoride	hfco
517	COHCl	Formyl chloride	cohcl
518	COHBr	Formyl bromide	cohbr
519	BHF₂	Difluoroborane	bhf2
520	BHCl₂	Borane, dichloro-	bhcl2
521	HOClO	Chlorous acid	hoclo
522	CH₂FCl	fluorochloromethane	ch2fcl
523	CH₂FI	fluoroiodomethane	ch2fi
524	CH₂ClI	chloroiodomethane	ch2cli
525	CH₂BrI	bromoiodomethane	ch2bri
526	CH₂I₂	Diiodomethane	ch2i2
527	CH₂CHF⁺	fluoroethene cation	ch2chf+
528	C₂H₃Cl	Ethene, chloro-	ch2chcl
529	C₂H₃Br	vinyl bromide	c2h3br
530	C₂H₃I	Vinyl iodide	c2h3i
531	CH₃OCl	methyl hypochlorite	ch3ocl
532	C₂H₅F	fluoroethane	c2h5f
533	CH₃CH₂Cl	Ethyl chloride	c2h5cl
534	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
535	C₂H₅I	Ethyl iodide	c2h5i
536	KrF₂	Krypton difluoride	krf2
537	XeF₂	Xenon difluoride	xef2
538	C₄⁺	Carbon tetramer cation	c4+
539	C₂H₃CCH	1-Buten-3-yne	c2h3cch
540	C₄H₄	cyclobutadiene	cbd
541	H₂CCCCH₂	Butatriene	h2cccch2
542	C₄H₆	Cyclobutene	c822355
543	C₄H₆	Methylenecyclopropane	c6142730
544	CH₂CCHCH₃	1,2-Butadiene	butad12
545	CH₂CHCHCH₂	1,3-Butadiene	c106990
546	CH₃CCCH₃	2-Butyne	c503173
547	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
548	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
549	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
550	B(CH₃)₃	trimethylborane	bme3
551	Al(CH₃)₃	trimethyl aluminum	tma
552	C(CH₃)₃	Tert-butyl radical	tbutyl
553	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
554	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
555	SiH(CH₃)₃	trimethylsilane	trimsi
556	C₂N₂⁺	Cyanogen cation	c2n2+
557	P₄	Phosphorus tetramer	p4
558	HCCCN	Cyanoacetylene	hcccn
559	C₃H₃N	acrylonitrile	ch2chcn
560	CH₅N₃	Guanidine	guanidine
561	CH₆N₃⁺	guanidinium	ch6n3+
562	C₃H₇N	Cyclopropylamine	cpram
563	C₃H₇N	Azetidine	azet
564	C₂H₈N₂	Ethylenediamine	ethdiam
565	CH₃NHNHCH₃	dimethyl hydrazine	dmh
566	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
567	N(CH₃)₃	Trimethylamine	trimeam
568	As(CH₃)₃	trimethyl arsine	tmas
569	Li₂O₂	dilithium dioxide	li2o2
570	Na₂O₂	disodium dioxide	na2o2
571	B₂O₂	Diboron dioxide	b2o2
572	CO₃	Carbon trioxide	co3
573	CO₃^--	carbonate	co3--
574	NO₃	Nitrogen trioxide	no3
575	NO₃⁺	nitrogen trioxide cation	no3+
576	SO₃^-	Sulfur trioxide anion	so3-
577	SO₃⁺	Sulfur trioxide cation	so3+
578	SeO₃	selenium trioxide	seo3
579	TeO₃	Tellurium trioxide	teo3
580	HCO₃^-	bicarbonate anion	hco3-
581	HSO₃	Hydroxysulfonyl radical	hso3
582	C₂H₂CO	cyclopropenone	c2h2co
583	HCCCHO	2-propynal	hcccho
584	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
585	H₂CO₃	Carbonic acid	h2co3
586	H₂CS₃	thiocarbonic acid	h2cs3
587	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
588	CH₃COO^-	acetate anion	ch3coo-
589	CH₃ONO	Methyl nitrite	ch3ono
590	H₃BO₃	Boric acid	h3bo3
591	H₃CO₃⁺	carbonic acid, protonated	h3co3+
592	C₃H₄O	2-Propyn-1-ol	c107197
593	C₃H₄O	allenol	c9000071
594	C₃H₄O	Methylketene	c6004440
595	NH₂CONH₂⁺	Urea cation	urea+
596	NH₂CSNH₂	Thiourea	thiourea
597	C₂H₄O₂	1,3-dioxetane	c2h4o2
598	CH₃COOH	Acetic acid	ch3cooh
599	CH₃OCHO	methyl formate	ch3ocho
600	CHOCH₂OH	hydroxy acetaldehyde	haa
601	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
602	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
603	HCOOHH₂O	Formic acid water dimer	hcoohh2o
604	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
605	CH₃CONH₂	Acetamide	acetamide
606	C₂H₅OO	ethylperoxy radical	c2h5oo
607	C₃H₆O	Propylene oxide	prox
608	CH₃COCH₃^-	acetone anion	ch3coch3-
609	C₃H₆S	Thietane	thietane
610	C₃H₆S	Thiirane, methyl-	methiirane
611	CH₃CSCH₃	Thioacetone	ch3csch3
612	C₂H₆O₂	1,2-Ethanediol	ethdiol
613	CH₃OOCH₃	dimethylperoxide	dmp
614	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
615	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
616	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
617	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
618	C₃H₇SH	1-Propanethiol	prsh
619	CH₃CHSHCH₃	2-Propanethiol	isoprsh
620	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
621	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
622	Na₂F₂	Sodium Fluoride Dimer	na2f2
623	Na₂Cl₂	Disodium dichloride	na2cl2
624	C₂F₂	difluoroacetylene	c2f2
625	C₂Cl₂	dichloroacetylene	c2cl2
626	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
627	ClNO₂	Nitryl chloride	clno2
628	BrONO	Bromine nitrite	brono
629	N₂F₂	(Z)-Difluorodiazene	n2f2_z
630	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
631	COFCl	Carbonic chloride fluoride	cofcl
632	CCl₂O	Phosgene	cl2co
633	Cl₂CS	Thiophosgene	cl2cs
634	COBr₂	Carbonic dibromide	cobr2
635	BF₃	Borane, trifluoro-	bf3
636	BF₃^-	Borane, trifluoro- anion	bf3-
637	AlF₃	Aluminum trifluoride	alf3
638	AlF₂Cl	Aluminum chloride difluoride	alclf2
639	AlFCl₂	Aluminum dichloride fluoride	alcl2f
640	AlCl₃	Aluminum trichloride	alcl3
641	BBr₃	Boron tribromide	bbr3
642	AlBr₃	Aluminum Bromide	albr3
643	ClO₃	Chlorine trioxide	clo3
644	ClO₃^-	chlorate anion	clo3-
645	BrO₃^-	Bromate anion	bro3-
646	CCl₃	Trichloromethyl radical	ccl3
647	CCl₃^-	Trichloromethyl anion	ccl3-
648	CCl₃⁺	Trichloromethyl cation	ccl3+
649	SiCl₃	trichlorosilyl radical	sicl3
650	SiCl₃⁺	trichlorosilyl cation	sicl3+
651	FOOF	Perfluoroperoxide	foof
652	F₂SO	Thionyl Fluoride	f2so
653	FSSF	Difluorodisulfane	fssf
654	SOCl₂	thionyl chloride	socl2
655	SeOCl₂	selenium oxychloride	seocl2
656	NF₃^-	Nitrogen trifluoride anion	nf3-
657	NF₃⁺	Nitrogen trifluoride cation	nf3+
658	PF₃	Phosphorus trifluoride	pf3
659	AsF₃	Arsenic trifluoride	asf3
660	PCl₃	Phosphorus trichloride	pcl3
661	SbF₃	Antimony Trifluoride	sbf3
662	SbCl₃	Antimony Trichloride	sbcl3
663	PBr₃	Phosphorus tribromide	pbr3
664	AsBr₃	Arsenic tribromide	asbr3
665	NI₃	Nitrogen triiodide	ni3
666	PI₃	Phosphorus triiodide	pi3
667	ClSSCl	Disulfur dichloride	s2cl2
668	SF₃	Sulfur trifluoride	sf3
669	BrF₃	Bromine trifluoride	brf3
670	IF₃	iodone trifluoride	if3
671	CHF₂Cl	difluorochloromethane	chf2cl
672	CHFCl₂	fluorodichloromethane	chfcl2
673	CDCl₃	trichloromethane-d	cdcl3
674	CHCl₃	Chloroform	chcl3
675	SiHCl₃	Trichlorosilane	sihcl3
676	CHF₂I	difluoroiodomethane	chf2i
677	CHFClI	fluorochloroiodomethane	chfcli
678	CHCl₂I	dichloroiodomethane	chcl2i
679	CHClBr₂	Methane, dibromochloro-	chclbr2
680	CHBr₃	bromoform	chbr3
681	CHI₃	Iodoform	chi3
682	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
683	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
684	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
685	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
686	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
687	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
688	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
689	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
690	CH₃COF	Acetyl fluoride	ch3cof
691	CH₂ClCHO	chloroacetaldehyde	ch2clcho
692	CH₃COCl	Acetyl Chloride	ch3cocl
693	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
694	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
695	CH₂CFCH₃	2-fluoropropene	2fpro
696	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
697	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
698	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
699	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
700	CH₃CH₂CH₂Br	n-propyl bromide	prbr
701	CH₃CHBrCH₃	i-propyl bromide	iprbr
702	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
703	C₅H₅	cyclopentadienyl radical	c5h5
704	C₅H₅^-	cylopentadienyl anion	c5h5-
705	C₅H₆	1,3-Cyclopentadiene	c542927
706	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
707	C₅H₆	3-Penten-1-yne, (E)-	c2004695
708	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
709	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
710	C₅H₆	Cyclopropylacetylene	c6746947
711	C₅H₇	1,3-pentadienyl radical	pdyl
712	C₅H₇	cyclopentenyl radical	cpyl
713	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
714	C₅H₈	1,2-Pentadiene	c591957
715	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
716	C₅H₈	1,3-Pentadiene, (E)-	c2004708
717	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
718	C₅H₈	1,4-Pentadiene	c591935
719	C₅H₈	1-pentyne	a1pentyne
720	C₅H₈	2,3-Pentadiene	c591968
721	C₅H₈	Cyclobutane, methylene-	c1120565
722	C₅H₈	Cyclopentene	c142290
723	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
724	C₅H₁₀	1-Butene, 2-methyl-	c563462
725	C₅H₁₀	2-Butene, 2-methyl-	c513359
726	C₅H₁₀	2-Pentene, (E)-	c646048
727	C₅H₁₀	2-Pentene, (Z)-	c627203
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	C₂H₃N₃	1H-1,2,4-Triazole	c288880
738	C₃H₄N₂	1H-Pyrazole	1hpyraz
739	C₄H₅N	(E)-2-Butenenitrile	c627269
740	C₄H₅N	(Z)-2-Butenenitrile	c1190767
741	C₄H₅N	2H-pyrrole	pyrrole2
742	C₄H₅N	3H-pyrrole	pyrrole3
743	C₄H₅N	Cyclopropanecarbonitrile	c5500210
744	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
745	C₃H₆N₂	3-Aminopropionitrile	c151188
746	C₅H₈	Bicyclo[2.1.0]pentane	c185944
747	C₅H₈	Spiropentane	c157404
748	C₄H₉N	Cyclobutylamine	cbam
749	C₄H₉N	Pyrrolidine	pyrrolidine
750	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
751	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
752	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
753	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
754	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
755	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
756	C₃O₂⁺	Carbon suboxide cation	c3o2+
757	CaCO₃	Calcium Carbonate	caco3
758	ONONO	Nitrosyl nitrite	onono
759	PO₄^---	phosphate	po4---
760	SO₄^--	sulfate	so4--
761	HOONO₂	peroxy nitric acid	hoono2
762	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
763	C₃H₂O₂	Propiolic acid	c3h2o2
764	CHOCOOH	oxo acetic acid	oaa
765	H₂SO₄	Sulfuric acid	h2so4
766	H₂SeO₄	Selenic acid	h2seo4
767	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
768	CH₃NO₃	Methyl nitrate	ch3no3
769	H₃PO₄	Phosphoric Acid	h3po4
770	C₄H₄O	Furan	furan
771	C₄H₄O⁺	Furan cation	furan+
772	C₄H₄S	Thiophene	furans
773	C₃H₄O₂	β–Propiolactone	beta
774	C₃H₄O₂	2-Propenoic acid	propenoic2
775	C₃H₄O₂	Methyl glyoxal	megly
776	C₃H₄O₂	propanedial	propanedial
777	C₃H₄O₂	propenalol	propenalol
778	HOCHCCHOH	allenediol	aldiol
779	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
780	C₂H₄O₃	trioxolane124	triox
781	HOCH₂COOH	Hydroxyacetic acid	hac
782	CH₂CHCONH₂	Acrylamide	c79061
783	CH₅N₃S	Hydrazinecarbothioamide	c79196
784	H₂NCH₂COOH	Glycine	glycine
785	C₄H₆O	cis-2-butenal	butenal2c
786	C₄H₆O	Cyclobutanone	cbutone
787	C₄H₆O	Furan, 2,3-dihydro-	furan23h
788	C₄H₆O	Furan, 2,5-dihydro-	furan25h
789	CH₂CHOCHCH₂	Vinyl ether	vinylether
790	CHOCHCHCH₃	2-Butenal	butenal2
791	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
792	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
793	C₂H₆N₂O	Urea, methyl-	c598505
794	C₃H₆O₂	1,3-Dioxolane	dioxolane
795	CH₃COOCH₃	methyl acetate	aame
796	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
797	C₃H₇NO	dimethylformamide	dmf
798	C₃H₇NO	Propanamide	propanam
799	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
800	C₄H₈O	Cyclobutanol	c2919235
801	C₄H₈O	Furan, tetrahydro-	thf
802	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
803	CH₃COCH₂CH₃	2-Butanone	buta2one
804	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
805	CHOCH₂CH₂CH₃	Butanal	butanal
806	C₃H₈O₂	1,3-Propanediol	c504632
807	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
808	C₃H₈O₂	Methane, dimethoxy-	c109875
809	C₃H₈O₂	Propylene glycol	c57556
810	C₃H₈S₂	1,3-Propanedithiol	c109808
811	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
812	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
813	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
814	C₄H₁₀O	Propane, 2-methoxy-	c598538
815	C₄H₁₀O⁺	1-Butanol cation	butanol1+
816	C₂H₅SC₂H₅	Diethyl sulfide	etset
817	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
818	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
819	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
820	FNO₃	Fluorine nitrate	fno3
821	ClONO₂	Chlorine nitrate	clono2
822	TiCl₄	Titanium tetrachloride	ticl4
823	ClO₄^-	perchlorate anion	clo4-
824	BF₄^-	tetrafluoroboron anion	bf4-
825	ClFO₃	Perchloryl fluoride	clfo3
826	SO₂F₂	Sulfuryl fluoride	so2f2
827	SO₂Cl₂	Sulfuryl chloride	so2cl2
828	F₃NO	Nitrogen trifluoride oxide	f3no
829	F₃PO	Phosphoryl fluoride	pf3o
830	Cl₃PO	Phosphoryl chloride	pcl3o
831	CF₄	Carbon tetrafluoride	cf4
832	SiF₄	Silicon tetrafluoride	sif4
833	CFCl₃	Trichloromonofluoromethane	cfcl3
834	CCl₄⁺	Carbon tetrachloride cation	ccl4+
835	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
836	SiCl₄	Silane, tetrachloro-	sicl4
837	CF₃I	trifluoroiodomethane	cf3i
838	CBrCl₃	Methane, bromotrichloro-	cbrcl3
839	GeCl₄	Germanium Tetrachloride	gecl4
840	CCl₃I	trichloroiodomethane	ccl3i
841	CFClBrI	fluorochlorobromoiodomethane	cfclbri
842	CF₂I₂	difluorodiiodomethane	cf2i2
843	CCl₂I₂	dichlorodiiodomethane	ccl2i2
844	CBr₃I	tribromoiododmethane	cbr3i
845	CI₄	tetraiodomethane	ci4
846	SiI₄	silicon tetraiodide	sii4
847	C₂HF₃	Trifluoroethylene	c2hf3
848	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
849	CHClCCl₂	Trichloroethylene	chclccl2
850	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
851	HClO₄	perchloric acid	hclo4
852	HSO₃F	Fluorosulfonic acid	hso3f
853	CF₃OH	trifluoromethanol	cf3oh
854	CHClCCHCl	1,3-dichloroallene	chclcchcl
855	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
856	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
857	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
858	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
859	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
860	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
861	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
862	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
863	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
864	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
865	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
866	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
867	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
868	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
869	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
870	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
871	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
872	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
873	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
874	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
875	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
876	C₄H₉F	1-fluorobutane	butaf1
877	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
878	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
879	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
880	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
881	XeF₄	Xenon tetrafluoride	xef4
882	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
883	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
884	C₆H₄	Benzyne	benzyne
885	C₆H₅	phenyl	phenyl
886	C₆H₅^-	phenyl anion	phenyl-
887	C₆H₆	2,4-Hexadiyne	hexadiyne
888	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
889	C₆H₆⁺	Benzene cation	c6h6+
890	C₆H₈	(E)-hexa-1,3,5-triene	c821078
891	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
892	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
893	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
894	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
895	C₆H₈	3-Methylenecyclopentene	c930267
896	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
897	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
898	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
899	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
900	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
901	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
902	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
903	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
904	C₆H₁₀	1-Hexyne	hexyne1
905	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
906	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
907	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
908	C₆H₁₀	2-Hexyne	c764352
909	C₆H₁₀	cyclohexene	cyclohexene
910	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
911	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
912	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
913	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
914	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
915	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
916	C₆H₁₂	(E)-2-Hexene	e2hexene
917	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
918	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
919	C₆H₁₂	(Z)-hex-2-ene	z2hexene
920	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
921	C₆H₁₂	3-methylenepentane	c760214
922	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
923	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
924	C₆H₁₂	Cyclohexane	cyclohexane
925	C₆H₁₂	Cyclopentane, methyl-	c96377
926	C₆H₁₂	Ethylcyclobutane	c4806615
927	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
928	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
929	C₆H₁₄	Hexane	hexane
930	C₆H₁₄	Pentane, 2-methyl-	penta2
931	C₆H₁₄	Pentane, 3-methyl-	penta3
932	C₄N₂	2-Butynedinitrile	c4n2
933	C₂H₂N₄	sym-tetrazine	ttz
934	C₃H₃N₃	1,3,5-Triazine	triazine135
935	CH₃N₅	5-Aminotetrazole	c4418615
936	C₄H₄N₂	1,3-Diazine	diazine13
937	C₄H₄N₂	Pyrazine	pyrazine
938	C₄H₄N₂	Pyridazine	pyridazine
939	C₄H₄N₂	Succinonitrile	c110612
940	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
941	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
942	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
943	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
944	C₅H₅N	E-2,4-pentadienenitrile	bdcn
945	C₅H₅N	Pyridine	pyridine
946	B₃N₃H₆	borazine	borazine
947	C₆H₆	Fulvene	fulvene
948	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
949	C₅H₇N	(E)-2-Pentenenitrile	c26294984
950	C₅H₇N	(E)-3-Pentenenitrile	c16529661
951	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
952	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
953	C₅H₇N	Cyclobutanecarbonitrile	c4426113
954	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
955	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
956	C₅H₉N	Pentanenitrile	c110598
957	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
958	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
959	C₅H₁₁N	Cyclopentanamine	cypentam
960	C₅H₁₁N	Piperidine	piper
961	C₄H₁₂N₂	1,2-Butanediamine	c4426486
962	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
963	Li₂CO₃	Lithium Carbonate	li2co3
964	Na₂CO₃	Sodium Carbonate	na2co3
965	C₂O₄^--	oxalate anion	c2o4
966	C₂H₃NO₃	Oxamic acid	oxamic
967	C₄H₄O₂	2(5H)-Furanone	furanone
968	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
969	C₂H₄N₂O₂	Oxalamide	oxalamide
970	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
971	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
972	C₄H₅NO	3-Methylisoxazole	isox3m
973	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
974	C₄H₅NS	4-Methylthiazole	c693958
975	C₅H₆O	2-methylfuran	furan2m
976	C₅H₆O	3-Methylfuran	furan3m
977	C₅H₆S	Thiophene, 2-methyl-	c554143
978	C₅H₆S	Thiophene, 3-methyl-	c616444
979	C₄H₆O₂	2,3-Butanedione	c431038
980	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
981	C₄H₆O₂	Crotonic Acid	crot
982	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
983	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
984	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
985	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
986	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
987	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
988	C₄H₆OS	Vinyl sulfoxide	c1115157
989	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
990	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
991	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
992	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
993	C₄H₇NO	2-Pyrrolidinone	c616455
994	C₄H₇NO	Ethoxyacetonitrile	etoaccn
995	C₄H₇NO	Methacrylamide	c79390
996	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
997	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
998	C₃H₇ONO	Propyl nitrite	prono
999	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1000	CH₃CH(NH₂)COOH	Alanine	alanine
1001	CH₃NHCH₂COOH	Sarcosine	sarcosine
1002	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1003	NH₂COOC₂H₅	Urethane	urethane
1004	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1005	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1006	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1007	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1008	C₄H₈O₂	1,3-Dioxane	dioxan13
1009	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1010	C₄H₈O₂	1,4-Dioxane	dioxan14
1011	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1012	C₄H₈OS	s-Ethyl thioacetate	c625605
1013	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1014	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1015	C₄H₉NO	Butanamide	c541355
1016	C₄H₉NO	Propanamide, 2-methyl-	c563837
1017	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1018	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1019	C₅H₁₀O	2-Pentanone	mpk
1020	C₅H₁₀O	Cyclopentanol	c96413
1021	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1022	C₅H₁₀O	Pentanal	pal
1023	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1024	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1025	C₅H₁₀S	Cyclopentanethiol	c1679078
1026	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1027	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1028	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1029	C₄H₁₀O₂	1,3-Butanediol	budiol13
1030	C₄H₁₀O₂	1,4-Butanediol	budiol14
1031	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1032	C₄H₁₀OS	Diethyl sulfoxide	c70291
1033	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1034	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1035	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1036	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1037	C₅H₁₂O	1-Pentanol	pentanol1
1038	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1039	C₅H₁₂O	2-Pentanol	peol2
1040	C₅H₁₂O	3-Pentanol	pentan3ol
1041	C₅H₁₂O	Butane, 1-methoxy-	meobu
1042	C₅H₁₂O	Propane, 1-ethoxy-	proet
1043	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1044	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1045	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1046	C₅H₁₂S	1-Pentanethiol	c110667
1047	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1048	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1049	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1050	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1051	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1052	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1053	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1054	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1055	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1056	B₂F₄	Diboron tetrafluoride	b2f4
1057	C₂F₄	Tetrafluoroethylene	c2f4
1058	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1059	C₂FCl₃	fluorotrichloroethene	c2fcl3
1060	C₂Cl₄	Tetrachloroethylene	c2cl4
1061	AsF₅	Arsenic pentafluoride	asf5
1062	PCl₅	Phosphorus pentachloride	pcl5
1063	SF₅	Sulfur pentafluoride	sf5
1064	SbCl₅	Antimony pentachloride	sbcl5
1065	BrF₅	bromine pentafluoride	brf5
1066	ClF₅	chlorinepentafluoride	clf5
1067	IF₅	pentafluoroiodine	if5
1068	CF₃CHO	trifluoroacetaldehyde	cf3cho
1069	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1070	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1071	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1072	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1073	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1074	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1075	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1076	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1077	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1078	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1079	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1080	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1081	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1082	C₆H₅CH₃	toluene	toluene
1083	C₇H₈	cycloheptatriene	cht
1084	C₇H₈	Norbornadiene	norbor
1085	C₇H₈	Quadricyclane	qucy
1086	C₇H₁₂	Norbornane	nor
1087	C₇H₁₄	cycloheptane	c7h14
1088	C₇H₁₆	2-methylhexane	2mhex
1089	C₇H₁₆	3-methylhexane	hex3m
1090	C₇H₁₆	heptane	heptane
1091	C₆H₇N	2-Methylpyridine	mp
1092	C₆H₅NH₂	aniline	aniline
1093	C₆H₁₃N	2-Methylpiperidine	pip2m
1094	C₆H₁₃N	cyclohexanamine	cham
1095	C₆H₁₅N	triethylamine	tea
1096	N₂O₅	Dinitrogen pentoxide	n2o5
1097	C₄H₂O₃	Maleic Anhydride	malan
1098	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1099	C₆H₅O	phenoxy radical	phenoxy
1100	C₅H₅NO	2(1H)-Pyridinone	c72762006
1101	C₅H₅NO	2(3H)-Pyridinone	c9000048
1102	C₅H₅NO	2(5H)-Pyridinone	c9000037
1103	C₅H₅NO	2-Pyridinol	c109104
1104	C₅H₅NO	3(2H)-Pyridinone	c9000004
1105	C₅H₅NO	3(4H)-Pyridinone	c9000026
1106	C₅H₅NO	3(6H)-Pyridinone	c9000015
1107	C₅H₅NO	3-Pyridinol	c109002
1108	C₅H₅NO	4(1H)-Pryidinone	c9000060
1109	C₅H₅NO	4(3H)-Pryidinone	c9000059
1110	C₅H₅NO	4-Pyridinol	c626642
1111	C₆H₅OH	phenol	phenol
1112	C₆H₆O	2,4-Cyclohexadienone	c24599573
1113	C₆H₅SH	Benzenethiol	phsh
1114	C₄H₈O₂S	Sulfolane	sulfolane
1115	CH(C₂H₃)₃	trivinyl methane	tvm
1116	C₆H₁₀O	cyclohexanone	chexo
1117	C₆H₁₂O	hexanal	c6h12o
1118	C₃H₇OC₃H₇	di-n-propyl ether	propr
1119	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1120	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1121	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1122	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1123	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1124	C₆H₅F	Fluorobenzene	bzf
1125	C₆H₅Cl	chlorobenzene	bzcl
1126	C₆H₅Br	bromobenzene	bzbr
1127	C₆H₅CCH	phenylacetylene	phac
1128	C₈H₆	benzocyclobutadiene	bcbd
1129	C₈H₆	Pentalene	pentalene
1130	C₆H₅CHCH₂	Styrene	styrene
1131	C₈H₈	cyclooctatetraene	cot
1132	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1133	CH₃C₆H₄CH₃	meta-xylene	mxylene
1134	CH₃C₆H₄CH₃	paraxylene	pxylene
1135	C₈H₁₈	Octane	c8h18
1136	C₆H₅CN	phenyl cyanide	phcn
1137	C₄O₄^--	squarate dianion	c4o4--
1138	S₈	Octasulfur	s8
1139	C₆H₄O₂	parabenzoquinone	pbq
1140	C₄H₄N₂O₂	Uracil	uracil
1141	C₆H₅OCH₃	Anisole	anisole
1142	C₆H₁₂O₂	Methyl pivalate	c598981
1143	C₆H₁₂O₂	Hexanoic acid	hexa
1144	C₄F₄	tetrafluorcyclobutadiene	c4f4
1145	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1146	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1147	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1148	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1149	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1150	C₂F₆	hexafluoroethane	c2f6
1151	IF₇	Iodine heptafluoride	if7
1152	C₆H₄F₂	metadifluorobenzene	mdfb
1153	C₆H₄F₂	orthodifluorobenzene	odfb
1154	C₉H₈	Indene	indene
1155	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1156	C₉H₁₂	n-propyl benzene	prbz
1157	C₅H₄N₄	purine	purine
1158	C₈H₇N	Indole	indole
1159	C₆H₅NO₂	Nitrobenzene	c6h5no2
1160	C₆H₅COOH	benzoic acid	benzo
1161	CH₃COC₆H₅	acetophenone	acph
1162	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1163	C₁₀H₁₆	adamantane	adamantane
1164	C₆N₄	Tetracyanoethylene	tcne
1165	C₆N₄^-	tetracyanoethylene anion	tcne-
1166	C₄F₆	perfluorobutadiene	c4f6
1167	C₃F₈	perfluoropropane	c3f8
1168	Fe(CO)₅	Iron pentacarbonyl	ipc
1169	Fe(C₅H₅)₂	ferrocene	fecp2
1170	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1171	C₁₂H₈	Acenaphthylene	acenaph
1172	C₁₂H₁₀	biphenyl	biphenyl
1173	C₁₂H₁₀	Heptalene	heptalene
1174	C₆F₆	hexafluorobenzene	c6f6
1175	C₁₄H₁₀	Anthracene	anth
1176	C₁₄H₁₀	Phenanthrene	phenanthrene
1177	C₁₆H₁₀	Pyrene	pyrene
1178	C₁₈H₁₂	Tetracene	tetracene

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