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

List of which calculations are completed at MP4 /aug-cc-pVTZ

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He⁺	Helium atom cation	²S	K_h
10	HeH⁺	Helium hydride cation	¹Σ	C_∞v
11	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	¹S	K_h
16	Na⁺	Sodium atom cation	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	CuH	Copper monohydride	¹Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be^-	Beryllium atom anion	²P	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg^-	Magnesium atom anion	²P	K_h
27	Mg⁺	Magnesium atom cation	²S	K_h
28	BeH	beryllium monohydride	²Σ	C_∞v
29	MgH	magnesium monohydride	²Σ	C_∞v
30	TiH	Titanium monohydride	⁴Φ	C_∞v
31	ZnH⁺	Zinc, protonated
32	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
33	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
34	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
35	BeH₂⁺	Beryllium dihydride cation
36	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
37	B	Boron atom	²P	K_h
38	B	Boron atom	⁴P	K_h
39	B^-	Boron atom anion	³P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	⁴S	K_h
72	C^-	Carbon atom anion	²D	K_h
73	C⁺	Carbon atom cation	²P	K_h
74	Si	Silicon atom	³P	K_h
75	Si	Silicon atom	¹S	K_h
76	Si^-	Silicon atom anion	⁴S	K_h
77	Si⁺	Silicon atom cation	²P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	SiH	Silylidyne	²Π	C_∞v
81	SiH^-	silicon monohydride anion	³Σ	C_∞v
82	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
83	GeH	germylidene	²Π	C_∞v
84	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
85	CH₂	Methylene	³B₁	C_2v
86	CH₂	Methylene	³Σ_G	D_∞h
87	CH₂	Methylene	¹A₁	C_2v
88	CH₂^-	methylene anion	²B₁	C_2v
89	CH₂⁺	methylene cation	²A₁	C_2v
90	CH₂⁺	methylene cation	²Π	D_∞h
91	SiH₂	silicon dihydride	³B₁	C_2v
92	GeH₂	germylene	¹A₁	C_2v
93	GeH₂^-	germylene anion	²B₁	C_2v
94	CH₃	Methyl radical	²A₁	D_3h
95	CH₃^-	methyl anion	¹A₁	C_3v
96	CH₃⁺	methyl cation	¹A₁^'	D_3h
97	SiH₃	Silyl radical	²A₁	C_3v
98	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
99	GeH₃⁺	germyl cation	¹A₁^'	D_3h
100	CD₄	methane-d4	¹A₁	T_d
101	CH₂D₂	methane-d2	¹A₁	C_2v
102	CH₃D	methane-d	¹A₁	C_3v
103	CH₄	Methane	¹A₁	T_d
104	CH₄^-	Methane anion	²A₁	T_d
105	CH₄^-	Methane anion	²A₁	C_3v
106	CHD₃	methane-d3	¹A₁	C_3v
107	SiH₂D₂	silane-d2
108	SiH₄	Silane	¹A₁	T_d
109	GeH₄	Germane	¹A₁	T_d
110	SiH₅⁺	Silane, protonated
111	N	Nitrogen atom	⁴S	K_h
112	N^-	Nitrogen atom anion	³S	K_h
113	N⁺	Nitrogen atom cation	³P	K_h
114	P	Phosphorus atom	⁴S	K_h
115	P^-	Phosphorus atom anion	³P	K_h
116	V	Vanadium atom	⁴F	K_h
117	V⁺	Vanadium atom cation	⁵D	K_h
118	As	Arsenic atomic	⁴S	K_h
119	As^-	Arsenic anion	³P	K_h
120	As⁺	Arsenic cation	³P	K_h
121	PH	phosphorus monohydride	³Σ^-	C_∞v
122	AsH	Arsenic monohydride	¹Σ	C_∞v
123	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
124	NH₂	Amino radical	²B₁	C_2v
125	NH₂⁺	Amino cation	³B₁	C_2v
126	NH₂⁺	Amino cation	¹A₁	C_2v
127	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
128	NH₃	Ammonia	¹A₁	C_3v
129	NH₃^-	Ammonia anion	²A₁	C_3v
130	NH₃⁺	ammonia cation	²A₂^"	D_3h
131	PH₃	Phosphine	¹A₁	C_3v
132	PH₃⁺	Phosphine cation	²A₁	C_3v
133	AsH₃	Arsine	¹A₁	C_3v
134	NH₄	Ammonium radical
135	NH₄⁺	ammonium cation	¹A₁	T_d
136	PH₄	Phosphoranyl radical
137	PH₄⁺	phosphonium cation
138	O	Oxygen atom	³S	K_h
139	O^-	Oxygen atom anion	²P	K_h
140	O⁺	Oxygen atom cation	⁴S	K_h
141	S	Sulfur atom	³P	K_h
142	S	Sulfur atom
143	S^-	Sulfur atom anion	²P	K_h
144	S⁺	Sulfur atom cation	⁴S	K_h
145	Se	Selenium atom	³P	K_h
146	Se^-	Selenium atom anion	²P	K_h
147	Se⁺	Selenium atom cation	⁴S	K_h
148	OH	Hydroxyl radical	²Π	C_∞v
149	OH^-	hydroxide anion	¹Σ	C_∞v
150	OH⁺	hydoxyl cation	³Σ	C_∞v
151	HS	Mercapto radical	²Π	C_∞v
152	HS^-	mercapto anion	¹Σ	C_∞v
153	HS⁺	sulfur monohydride cation	³Σ	C_∞v
154	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
155	HSe	Selenium monohydride	²Π	C_∞v
156	HSe^-	selenium monohydride anion	¹Σ	C_∞v
157	HSe⁺	selenium monohydride cation	³Σ	C_∞v
158	H₂O	Water	¹A₁	C_2v
159	H₂O^-	water anion	²A₁	C_2v
160	H₂O^-	water anion	²A^'	C_s
161	H₂O⁺	water cation	²B₁	C_2v
162	HDO	Water-d1	¹A₁	C_2v
163	H₂S	Hydrogen sulfide	¹A₁	C_2v
164	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
165	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
166	H₂Se	Hydrogen selenide	¹A₁	C_2v
167	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
168	H₃O⁺	hydronium cation	¹A₁	C_3v
169	H₃S⁺	Sulfonium cation	¹A₁	C_3v
170	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
171	F	Fluorine atom	²P	K_h
172	F^-	Fluorine atom anion	¹S	K_h
173	F⁺	Fluorine atom cation	³S	K_h
174	F⁺	Fluorine atom cation	¹D	K_h
175	Cl	Chlorine atom	²P	K_h
176	Cl^-	Chlorine atom anion	¹S	K_h
177	Cl⁺	Chlorine atom cation	³P	K_h
178	Cl⁺	Chlorine atom cation	¹D	K_h
179	Br	Bromine atom	²P	K_h
180	Br^-	Bromine atom anion	¹S	K_h
181	Br⁺	Bromine atom cation	³P	K_h
182	HF	Hydrogen fluoride	¹Σ	C_∞v
183	HCl	Hydrogen chloride	¹Σ	C_∞v
184	HCl⁺	hydrogen chloride cation	²Π	C_∞v
185	HBr	hydrogen bromide	¹Σ	C_∞v
186	HBr^-	hydrogen bromide anion	²Σ	C_∞v
187	HBr⁺	hydrogen bromide cation	²Π	C_∞v
188	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
189	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
190	Ne	Neon atom	¹S	K_h
191	Ne	Neon atom
192	Ne^-	Neon atom anion	²S	K_h
193	Ne⁺	Neon atom cation	²P	K_h
194	Ar	Argon atom	¹S	K_h
195	Ar^-	Argon atom anion	²S	K_h
196	Kr	Krypton atom	¹S	K_h
197	Kr⁺	Krypton cation	²P	K_h
198	HeLi⁺	Helium Lithium cation
199	NeH	neon hydrogen	²Σ	C_∞v
200	ArH⁺	Argon hydride cation	¹Σ	C_∞v
201	KrH⁺	Protonated Krypton	¹Σ	C_∞v
202	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
203	Li₂	Lithium diatomic	¹Σ_g	D_∞v
204	Na₂	Sodium diatomic	¹Σ_g	D_∞h
205	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
206	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
207	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
208	Be₂	Beryllium diatomic	³Π_g	D_∞h
209	BeMg	Beryllium Magnesium	¹Σ	C_∞v
210	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
211	LiB	Lithium boride	³Π	C_∞v
212	LiAl	Lithium Aluminum
213	NaAl	Sodium aluminum	¹Σ	C_∞v
214	BeB	Beryllium monoboride	²Π	C_∞v
215	B₂	Boron diatomic	³Σ_g	D_∞h
216	B₂	Boron diatomic	¹Σ_g	D_∞h
217	B₂	Boron diatomic	⁵Σ_u	D_∞h
218	B₂⁺	Boron diatomic cation	²Π	D_∞h
219	BAl	Boron Aluminum	³Σ	C_∞v
220	BGa	Boron Gallium	³Σ	C_∞v
221	AlGa	Aluminum Gallium	³Σ	C_∞v
222	AlGa	Aluminum Gallium	¹Σ	C_∞v
223	Ga₂	Gallium diatomic	³P_iu
224	HBBH	Diborane(2)	³Σ_G	D_∞h
225	LiBH₄	Lithium borohydride	¹A₁	C_3v
226	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
227	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
228	B₂H₆	Diborane	¹A_g	D_2h
229	B₂H₆⁺	Diborane cation
230	Al₂H₆	dialane	¹A_G	D_2h
231	Ga₂H₆	digallane	¹A_G	D_2h
232	LiC	Lithium Carbide	⁴Σ	C_∞v
233	BeC	Beryllium Carbide	³Σ^-	C_∞v
234	BeC	Beryllium Carbide
235	BC	boron monocarbide	⁴Σ^-	C_∞v
236	AlC	Aluminum carbide	⁴Σ	C_∞v
237	BSi	Boron silicide	⁴Σ	C_∞v
238	BSi	Boron silicide	²Σ	C_∞v
239	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
240	C₂	Carbon diatomic	³Σ_g^-
241	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
242	SiC	silicon monocarbide	³Σ	C_∞v
243	SiC	silicon monocarbide	¹Σ	C_∞v
244	SiGe	Silicon Germanium
245	C₂H	Ethynyl radical	²Σ	C_∞v
246	C₂H^-	Ethynyl anion	¹Σ	C_∞v
247	C₂H₂	Acetylene	¹Σ_g	D_∞h
248	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
249	C₂H₂⁺	acetylene cation
250	CCH₂	vinylidene	³B₂	C_2v
251	H₂CC^-	vinylidene anion
252	HCCH^-	acetylene anion
253	HCCH^-	acetylene anion
254	CH₃Li	methyl lithium	¹A₁	C_3v
255	CH₂BH	methyleneborane	¹A₁	C_2v
256	C₂H₃	vinyl	²A^'	C_s
257	C₂H₃^-	vinyl anion	¹A^'	C_s
258	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
259	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
260	C₂H₄	Ethylene	¹A_g	D_2h
261	C₂H₄^-	Ethylene anion	²A_g	C_2h
262	C₂H₄⁺	Ethylene cation	²B₃	D₂
263	Si₂H₄	Disilene
264	CH₃BH₂	methylborane	¹A^'	C_s
265	C₂H₅	Ethyl radical	²A^'	C_s
266	C₂H₅^-	Ethyl anion	¹A^'	C_s
267	C₂H₆	Ethane	¹A_1g	D_3d
268	C₂H₆	Ethane	¹A₁^'	D_3h
269	Si₂H₆	disilane	¹E_u	D_3d
270	LiP	Lithium monophosphide
271	LiP	Lithium monophosphide
272	BeN	Beryllium mononitride	⁴Σ	C_∞v
273	BeN	Beryllium mononitride	²Π	C_∞v
274	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
275	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
276	MgN	Magnesium Nitride
277	MgN	Magnesium Nitride
278	BP	Boron monophosphide	³Π	C_∞v
279	BP	Boron monophosphide	¹Σ	C_∞v
280	AlP	Aluminum monophosphide	³Σ	C_∞v
281	AlP	Aluminum monophosphide	³Π	C_∞v
282	AlP	Aluminum monophosphide	¹Σ	C_∞v
283	GaN	Gallium mononitride	³Π	C_∞v
284	GaN	Gallium mononitride	¹Σ	C_∞v
285	GaP	Gallium monophosphide	³Σ	C_∞v
286	GaP	Gallium monophosphide	¹Σ	C_∞v
287	GaAs	Gallium arsenide	³Π
288	GaAs	Gallium arsenide	¹Σ
289	BN	boron nitride	³Π	C_∞v
290	BN	boron nitride	¹Σ	C_∞v
291	CN	Cyano radical	²Σ	C_∞v
292	CN^-	cyanide anion	¹Σ	C_∞v
293	SiP	Silicon monophosphide	²Π	C_∞v
294	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
295	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
296	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
297	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
298	AsN	Arsenic mononitride	¹Σ	C_∞v
299	AsP	Arsenic monophosphide	¹Σ	C_∞v
300	HCN	Hydrogen cyanide	¹Σ	C_∞v
301	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
302	HNC⁺	hydrogen isocyanide cation
303	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
304	LiNH₂	lithium amide
305	HBNH	Boranimine	¹Σ	C_∞v
306	CNH₂	Aminomethylidyne radical	²B₂	C_2v
307	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
308	HCNH	methyleneazane	²A^'	CS cis
309	HCNH	methyleneazane	²A^'	CS trans
310	N₂H₂	(E)-diazene	¹A_g	C_2h
311	N₂H₂	(Z)-Diazene	¹A₁	C_2v
312	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
313	CH₂NH	Methanimine	¹A^'	C_s
314	CH₂NH⁺	Methanimine cation
315	CHNH₂	aminomethylene
316	CHNH₂⁺	Aminocarbene cation
317	CH₂PH	Phosphaethene	¹A^'	C_s
318	BH₂NH₂	Boranamine
319	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
320	N₂H₄	Hydrazine	¹A	C₂
321	N₂H₄⁺	hydrazine cation	²A_G	C_2h
322	CH₃NH₂	methyl amine	¹A^'	C_s
323	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
324	SiH₃NH₂	Silane, amino
325	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
326	BH₃PH₃	borane phosphine
327	BH₃NH₃	borane ammonia	¹A₁	C_3v
328	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
329	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
330	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
331	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
332	N₂H₇⁺	ammonia ammonium dimer
333	LiO	lithium oxide	²Σ	C_∞v
334	LiS	Lithium monosulfide	²Π	C_∞v
335	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
336	NaO	sodium monoxide	²Σ	C_∞v
337	NaS	Sodium sulfide	²Π	C_∞v
338	BeO	beryllium oxide	¹Σ	C_∞v
339	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
340	BO	boron monoxide	²Σ	C_∞v
341	ScO	Scandium monoxide	²Σ	C_∞v
342	GaO	Gallium monoxide	²Σ	C_∞v
343	CO	Carbon monoxide	¹Σ	C_∞v
344	CO^-	carbon monoxide anion	²Π	C_∞v
345	CO⁺	carbon monoxide cation	²Σ	C_∞v
346	TiO	Titanium monoxide	³Δ	C_∞v
347	GeO	Germanium monoxide	¹Σ	C_∞v
348	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
349	GeS	Germanium monosulfide	¹Σ	C_∞v
350	SiSe	Silicon Monoselenide
351	SiSe⁺	Silicon Monoselenide cation
352	NO	Nitric oxide	²Π	C_∞v
353	NO^-	nitric oxide anion	³Σ	C_∞v
354	NO⁺	nitric oxide cation	¹Σ	C_∞v
355	NS	Mononitrogen monosulfide	²Π	C_∞v
356	NS^-	nitrogen sulfide anion	³Σ	C_∞v
357	PO	Phosphorus monoxide	²Π	C_∞v
358	PS	phosphorus sulfide	²Σ	C_∞v
359	VO	Vanadium monoxide	⁴Σ^-
360	NSe	Nitrogen monoselenide	²Π	C_∞v
361	AsS	Arsenic monosulfide	²Π	C_∞v
362	PSe	Phosphorus monoselenide	²Π	C_∞v
363	AsSe	Arsenic monoselenide	²Π	C_∞v
364	O₂	Oxygen diatomic	³Σ_g	D_∞h
365	O₂	Oxygen diatomic	¹Δ_g	D_∞h
366	O₂^-	oxygen diatomic anion	²Π	D_∞h
367	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
368	SO	Sulfur monoxide	³Σ	C_∞v
369	SO⁺	sulfur monoxide cation	²Π	C_∞v
370	S₂	Sulfur diatomic	³Σ_g	D_∞h
371	SeO	Selenium monoxide	³Σ	C_∞v
372	LiOH	lithium hydroxide	¹Σ	C_∞v
373	BeOH	beryllium monohydroxide	²A^'	C_s
374	BeOH	beryllium monohydroxide	²Σ	C_∞v
375	HBO	Boron hydride oxide	¹Σ	C_∞v
376	COH	Hydroxymethylidyne
377	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
378	HCO^-	formyl anion	¹A^'	C_s
379	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
380	NOH	Hydroxyimidogen	³A^"	C_s
381	NOH⁺	O-protonated nitric oxide	²A^'	C_s
382	HO₂	Hydroperoxy radical	²A^"	C_s
383	HO₂⁺	Hydroperoxy cation	³A^"	C_s
384	HSO⁺	Sulfur Monoxide, S-protonated
385	SOH	Sulfur Hydroxide
386	SOH⁺	Sulfur Monoxide, protonated
387	HS₂	Thiosulfeno radical	²A^"	C_s
388	H₂CO	Formaldehyde	¹A₁	C_2v
389	H₂CO^-	formaldehyde anion	²A^'	C_s
390	H₂CO^-	formaldehyde anion
391	H₂CO⁺	formaldehyde cation	²B₂	C_2v
392	HOCH	hydroxycarbene	¹A^'	CS trans
393	HOCH	hydroxycarbene	¹A^'	CS cis
394	H₂CS	Thioformaldehyde	¹A₁	C_2v
395	H₂CS^-	thioformaldehyde anion
396	H₂CS^-	thioformaldehyde anion
397	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
398	H₂NO	nitroxide	²B₁	C_2v
399	H₂NO	nitroxide	²A^'	C_s
400	H₂O₂	Hydrogen peroxide	¹A	C₂
401	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
402	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
403	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
404	H₂OO	water oxide
405	HOSH	hydrogen thioperoxide
406	H₂S₂	Disulfane	¹A	C₂
407	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
408	CH₂OH	Hydroxymethyl radical	²A	C₁
409	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
410	CH₃O^-	methoxy anion	¹A₁	C_3v
411	CH₃O⁺	Methoxy cation	³A₁	C_3v
412	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
413	NH₂OH	hydroxylamine	¹A^'	C_s
414	NH₂OH⁺	Hydroxylamine cation
415	NH₃O	Ammonia Oxide	¹A₁	C_3v
416	H₂POH	Phosphinous acid	¹A₁^'	CS trans
417	H₂POH	Phosphinous acid	¹A₁^'	CS cis
418	H₃PO	Phosphine oxide	¹A₁	C_3v
419	NH₂SH	Thiohydroxylamine
420	NH₂SH	Thiohydroxylamine
421	NH₃S	sulfidoazane
422	CH₃OH	Methyl alcohol	¹A^'	C_s
423	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
424	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
425	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
426	CH₃OH⁺	Methyl alcohol cation	²A	C₁
427	CH₃SH	Methanethiol	¹A^'	C_s
428	CH₃SH⁺	Methanethiol cation	²A^"	C_s
429	SiH₃OH	silanol
430	NH₂OH₂⁺	protonated hydroxylamine
431	NH₃OH⁺	N-protonated hydroxylamine
432	H₂OH₂O	water dimer	¹A^'	C_s
433	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
434	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
435	LiF	lithium fluoride	¹Σ	C_∞v
436	LiCl	lithium chloride	¹Σ	C_∞v
437	NaF	sodium fluoride	¹Σ	C_∞v
438	NaF⁺	sodium fluoride cation	²Σ	C_∞v
439	NaCl	Sodium Chloride	¹Σ	C_∞v
440	LiBr	Lithium Bromide	¹Σ	C_∞v
441	LiF⁺	lithium fluoride cation	²Π	C_∞v
442	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
443	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
444	TiCl	Titanium Monochloride	⁴Σ	C_∞v
445	ZnF	Zinc monofluoride	²Σ	C_∞v
446	BF	Boron monofluoride	¹Σ	C_∞v
447	AlCl	Aluminum monochloride	¹Σ	C_∞v
448	ScF	Scandium monofluoride	¹Σ	C_∞v
449	BBr	Boron monobromide	¹Σ	C_∞v
450	GaF	Gallium monofluoride	¹Σ	C_∞v
451	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
452	AlBr	Aluminum monobromide
453	GaCl	Gallium monochloride	¹Σ_G	C_∞v
454	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
455	CF	Fluoromethylidyne	²Π	C_∞v
456	SiF	silicon monofluoride	²Π	C_∞v
457	SiF^-	silicon monofluoride anion	³Σ	C_∞v
458	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
459	CBr	Carbon monobromide	²Π	C_∞v
460	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
461	GeCl⁺	Germanium monochloride cation
462	SiBr	Silicon monobromide	²Π	C_∞v
463	SiBr⁺	Silicon monobromide cation
464	NCl	nitrogen monochloride	³Σ	C_∞v
465	AsF	Arsenic monofluoride	³Σ	C_∞v
466	AsF	Arsenic monofluoride	¹Δ	C_∞v
467	NBr	nitrogen monobromide	³Σ^-	C_∞v
468	AsCl	Arsenic monochloride	³Σ	C_∞v
469	PBr	Phosphorus monobromide
470	FO	Oxygen monofluoride	²Π	C_∞v
471	SF	Monosulfur monofluoride	²Π	C_∞v
472	SCl	sulfur monochloride	²Π	C_∞v
473	BrO	Bromine monoxide	²Π	C_∞v
474	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
475	SeF	Selenium monofluoride	²Π	C_∞v
476	SeCl	Selenium monochloride	²Π	C_∞v
477	BrCl	Bromine monochloride	¹Σ	C_∞v
478	F₂	Fluorine diatomic	¹Σ_g	D_∞h
479	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
480	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
481	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
482	ClF⁺	clorine monofluoride cation	²Π	C_∞v
483	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
484	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
485	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
486	BrF	Bromine monofluoride	¹Σ	C_∞v
487	Br₂	Bromine diatomic	¹Σ_g	D_∞h
488	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
489	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
490	HCF	Fluoromethylene	¹A^'	C_s
491	HCF	Fluoromethylene	³A^"	C_s
492	HCCl	Chloromethylene	¹A^'	C_s
493	HCCl	Chloromethylene	³A^"	C_s
494	HOCl	hypochlorous acid	¹A^'	C_s
495	HOCl⁺	hypochlorous acid cation
496	HOBr	Hypobromous acid	¹A^'	C_s
497	HOBr⁺	Hypobromous acid cation	²A^"	C_s
498	F₂H⁺	Fluorine, protonated	¹A^'	C_s
499	ClFH⁺	Chlorine fluoride, F-protonated
500	FClH⁺	Chlorine fluoride, Cl-protonated
501	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
502	CH₂Br	bromomethyl radical
503	CH₂F	fluoromethyl radical	²A	C_s
504	CH₂F⁺	fluoromethyl cation
505	CH₂Cl⁺	chloromethyl cation
506	CH₂Cl	chloromethyl radical	²A^'	C_s
507	CH₂Cl	chloromethyl radical	²B₁	C_2v
508	NH₂Cl	chloramine	¹A^'	C_s
509	CH₃F⁺	methyl fluoride cation
510	CD₃F	methylfluoride-d3	¹A₁	C_3v
511	CH₃F	Methyl fluoride	¹A₁	C_3v
512	CD₃Cl	methyl chloride d3	¹A₁	C_3v
513	CH₃Cl	Methyl chloride	¹A₁	C_3v
514	SiH₃Cl	chlorosilane	¹A₁	C₁
515	CH₃Br	methyl bromide	¹A₁	C_3v
516	NH₃Cl⁺	protonated monochloroammonia
517	CH₃ClH⁺	methyl chloride, protonated
518	NH₄Cl	Ammonium chloride
519	LiNe⁺	Lithium Neon cation
520	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
521	Ar₂	Argon diatomic	¹S_g	D_∞h
522	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
523	Li₃	Lithium trimer	²B₂	C_2v
524	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
525	C₃	carbon trimer	¹Σ_g	D_∞h
526	C₃	carbon trimer	¹A₁	C_2v
527	C₃H₃	cyclopropenyl radical	²A^'	C_s
528	C₃H₄	cyclopropene	¹A₁	C_2v
529	CH₃CCH	propyne	¹A^'	C_3v
530	C₃H₅	Allyl radical	²A₂	C_2v
531	C₃H₅	Allyl radical	²A^"	C_s
532	CH₃CHCH	1-propenyl radical	²A^'	C_s
533	C₃H₆	Cyclopropane	¹A₁^'	D_3h
534	CH₂CHCH₃	Propene	¹A^'	C_s
535	C₃H₇	n-Propyl radical	²A^"	C₁
536	C₃H₇⁺	cyclopropane, protonated
537	CH₃CHCH₃	Isopropyl radical	²A	C₂
538	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
539	C₃H₈	Propane	¹A₁	C_2v
540	Si₃H₈	trisilane
541	LiCN	lithium cyanide	¹Σ	C*V LiCN
542	LiCN	lithium cyanide	¹A^'	C_s
543	LiCN	lithium cyanide	¹Σ	C*V LiNC
544	NaCN	Sodium Cyanide	¹Σ	C_∞v
545	NaCN	Sodium Cyanide	¹A	C_s
546	NaCN	Sodium Cyanide	¹Σ	C_∞v
547	ZnCN	Zinc monocyanide	²Σ	C_∞v
548	ZnNC	Zinc isocyanide	²Σ	C_∞v
549	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
550	NCN	Cyanoimidogen	³Σ_g	D_∞h
551	NCN	Cyanoimidogen	¹Σ_g	D_∞h
552	N₃	azide radical	²Π_g	D_∞h
553	N₃⁺	azide cation	³Σ_g	D_∞h
554	N₃⁺	azide cation	³Σ	C_∞v
555	HCCN	cyanomethylene	³A^"	C_s
556	HCCN	cyanomethylene	³Σ	C_∞v
557	HCCN	cyanomethylene
558	HN₃⁺	Hydrazoic acid cation
559	HNCNH	diiminomethane	¹A	C₂
560	NH₂CN	cyanamide	¹A₁	C_2v
561	HNNNH⁺	1,2-Triazadienium
562	CH₃CN	Acetonitrile	¹A₁	C_3v
563	CH₃CN^-	acetonitrile anion	²E	C_3v
564	CH₃CN^-	acetonitrile anion	²A^'	C_s
565	CHNCH₂	2H-Azirine
566	CHNHCH	1H-Azirine
567	H₂CCNH	Ethenimine
568	H₂CNCH	methyleneaminomethylene
569	HCCNH₂	Ethynamine
570	HCNCH₂⁺	2H-Azirine cation
571	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
572	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
573	NH₂CNH⁺	cyanamide, cn protonated
574	NH₃CN⁺	cyanamide, amine protonated
575	CH₂CHNH	vinylazine	²A^"	CS cis
576	CH₂CHNH	vinylazine	²A^"	CS trans
577	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
578	CH₃CHNH	ethanimine	¹A^'	CS NH down
579	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
580	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
581	NH₂CH₂NH₂	diaminomethane	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	NaO₂	Sodium superoxide
594	CCO	Dicarbon monoxide	³Σ	C_∞v
595	CCO	Dicarbon monoxide	¹Π	C_∞v
596	NCO	isocyanato radical	²Π	C_∞v
597	N₂O	Nitrous oxide	¹Σ	C_∞v
598	N₂O^-	Nitrous oxide anion	²A^'	C_s
599	NNS	Nitrogen sulfide	¹Σ	C_∞v
600	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
601	CO₂	Carbon dioxide	¹Σ_g	D_∞h
602	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
603	OCS	Carbonyl sulfide	¹Σ	C_∞v
604	CS₂	Carbon disulfide	¹Σ_g	D_∞h
605	CS₂^-	Carbon disulfide anion	²A₁	C_2v
606	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
607	OCSe	Carbonyl selenide	¹Σ	C_∞v
608	SCSe	Carbon sulfide selenide
609	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
610	CSe₂	Carbon diselenide	¹A₁	D_∞h
611	NO₂	Nitrogen dioxide	²A₁	C_2v
612	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
613	NSO	sulfinyl amidogen
614	SNO	Nitrogen oxide sulfide
615	AsO₂	Aresenic dioxide	²A₁	C_2v
616	O₃	Ozone	¹A₁	C_s
617	SO₂	Sulfur dioxide	¹A₁	C_2v
618	S₃	Sulfur trimer	¹A₁	C_2v
619	S₃	Sulfur trimer
620	S₃⁺	Sulfur trimer cation	²B₂	C_2v
621	SeO₂	Selenium dioxide	¹A₁	C_2v
622	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
623	HCCO	ketenyl radical	²Π	C_∞v
624	HCCO	ketenyl radical	²A^"	C_s
625	HCNO	fulminic acid	¹Σ	C_∞v
626	HCNO	fulminic acid	¹A^'	C_s
627	HNCS	Isothiocyanic acid
628	HSCN	thiocyanic acid	¹A^'	C_s
629	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
630	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
631	HCOO	formate neutral radical	²A^'	C_s
632	HOCO	Hydrocarboxyl radical	¹A^'	cis
633	HOCO	Hydrocarboxyl radical	¹A^'	trans
634	O₃H⁺	protonated ozone	¹A^'	C_s
635	O₃H⁺	protonated ozone
636	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
637	C₂H₂O	Oxirene	¹A₁	C_2v
638	CH₂CO	Ketene	¹A₁	C_2v
639	CH₂CS	Thioketene
640	Be(OH)₂	Beryllium hydroxide
641	NH₂NO	Nitrosamide	¹A	C₁
642	H₂COO	Dioxymethyl radical	²A^'	C_s
643	H₂COO⁺	dioxymethyl cation	²A^'	C_s
644	HCOOH	Formic acid	¹A^'	C_s
645	HCOOH	Formic acid
646	H₂O₃	Hydrogen trioxide	¹A	C₂
647	HSSSH	trisulfane	¹A^'	C_s
648	NaOCH₃	Sodium methoxide	¹A₁	C_3v
649	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
650	BH₃CO	Borane carbonyl	¹A₁	C_3v
651	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
652	CH₂COH⁺	ketene, protonated
653	CH₂NOH	formaldoxime	¹A^'	C_s
654	CH₃NO	nitrosomethane	¹A^'	C_s
655	CHONH₂	formamide	¹A^'	Planar
656	CHONH₂	formamide	¹A	Non-Planar
657	CNOH₃	1,2-oxaziridine	¹A	C₁
658	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
659	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
660	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
661	CHSNH₂	thioformamide
662	NHCHSH	Methanimidothioic acid
663	C₂H₄O	Ethylene oxide	¹A₁	C_2v
664	C₂H₄O⁺	ethylene oxide cation
665	CH₃CHO	Acetaldehyde	¹A^'	C_s
666	CH₃CHO⁺	acetaldehyde cation
667	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
668	C₂H₄S	Thiirane	¹A₁	C_2v
669	CH₂CHSH	Ethenethiol
670	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
671	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
672	NH₂CHOH⁺	Formamide, O-protonated
673	CH₂(OH)₂	methanediol	¹A	C₂
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	CH₃CH₂SH	ethanethiol	¹A^'	C_s
681	CH₃CH₂SH	ethanethiol	¹A	C₁
682	CH₃SCH₃⁺	dimethyl sulfide cation
683	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
684	CuF₂	Copper difluoride	²Π_g	D_∞h
685	CNF	iso cyanogen fluoride	¹Σ	C_∞v
686	BrCN	Cyanogen bromide	¹Σ	C_∞v
687	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
688	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
689	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
690	FCO	Carbonyl fluoride	²A^'	C_s
691	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
692	ClCO	carbonyl monochloride	²A^'	C_s
693	BF₂	Boron difluoride radical	²A₁	C_2v
694	FNS	Thionitrosyl fluoride	¹A^'	C_s
695	FSN	Thiazyl fluoride	¹A^'	C_s
696	OPCl	Phosphorus oxychloride
697	CF₂	Difluoromethylene	¹A₁	D_∞h
698	CFCl	chlorofluoromethylene	¹A^'	C_s
699	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
700	GeF₂	Germanium difluoride	¹A₁	C_2v
701	CBr₂	dibromomethylene	¹A₁	C_2v
702	CBr₂	dibromomethylene	³B₁	C_2v
703	OClO^-	Chlorine dioxide anion	¹A^'	C_s
704	ClSO	Sulfur chloride oxide	²A^"	C_s
705	BrOO	Bromine dioxide
706	OBrO	Bromine dioxide radical	²B₁	C_2v
707	PF₂	Phosphorus difluoride
708	FClO	chlorosyl fluoride	¹A^'	C_s
709	ClOF	Chlorine hypofluorite	¹A^'	C_s
710	SF₂	sulfur difluoride	¹A₁	C_2v
711	SF₂^-	sulfur difluoride anion	²A^'	C_s
712	SF₂^-	sulfur difluoride anion	²Π	D_∞h
713	SCl₂	Sulfur dichloride	¹A₁	C_2v
714	F₃^-	trifluoride anion	¹Σ_g	D_∞h
715	F₃^-	trifluoride anion	¹Σ	C_∞v
716	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
717	SFCl	Sulfur chloride fluoride
718	HCCCl	Chloroacetylene	¹Σ	C_∞v
719	HCCBr	bromoacetylene	¹Σ	C_∞v
720	HFCO⁺	formyl fluoride cation	²A^'	C_s
721	CHCl₂	dichloromethyl radical	²B₁	C_2v
722	CHCl₂	dichloromethyl radical	²A^'	C_s
723	CHF₂⁺	difluoromethyl cation
724	CHFCl	Chlorofluoromethyl radical
725	CHFCl⁺	Chlorofluoromethyl cation
726	CHCl₂⁺	dichloromethyl cation
727	CHBr₂	dibromomethyl radical
728	NHF₂	difluoramine
729	NHCl₂	dichloroamine
730	SiH₂F₂	difluorosilane
731	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
732	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
733	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
734	CH₂Br₂	dibromomethane	¹A₁	C_2v
735	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
736	CH₃MgBr	Methyl Magnesium Bromide
737	CH₂FOH	fluoromethanol
738	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
739	CHClCH₃	1-chloroethyl radical	²A	C₁
740	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
741	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
742	C₄	Carbon tetramer	³Σ_g	D_∞h
743	C₄	Carbon tetramer
744	C₄H₂	Diacetylene	¹Σ_g	D_∞h
745	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
746	C₄H₄	cyclobutadiene	¹A_g	D_2h
747	C₄H₄	Tetrahedrane
748	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
749	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
750	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
751	C₄H₈	methylcyclopropane	¹A^'	C_s
752	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
753	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
754	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
755	Li₃N	trilithium nitride	¹A^'	D_3h
756	Li₃N	trilithium nitride	¹A₁	C_3v
757	C₂N₂	Cyanogen	¹Σ_g	D_∞h
758	As₄	Arsenic tetramer	¹A₁	T_d
759	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
760	H₂CNCN	cyanamide, methylene
761	HNCCNH	Ethenediimine
762	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
763	CH₃N₃	methyl azide	¹A^'	C_s
764	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
765	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
766	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
767	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
768	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
769	H₂NCHCHNH₂	diaminoethylene
770	CH₇N₃	triaminomethane
771	C₄H₈	cyclobutane	¹A₁	D_2d
772	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
773	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
774	N(SiH₃)₃	trisilylamine
775	(CH₃)₃NH⁺	protonated trimethyl amine
776	C₃O	Tricarbon monoxide	¹Σ	C_∞v
777	ONNO	NO dimer	¹A_g	trans C2H
778	ONNO	NO dimer	¹A₁	cis C2V
779	S₂N₂	Disulfur dinitride	¹A_G	D_2h
780	CS₃^--	Carbonotrithioate
781	NO₃^-	nitrate anion	¹A₁^'	D_3h
782	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
783	SO₃	Sulfur trioxide	¹A₁^'	D_3h
784	S₄	Sulfur tetramer
785	S₄	Sulfur tetramer
786	S₄	Sulfur tetramer
787	NH₂NO₂	nitramide	¹A^'	C_s
788	C₃H₂O	Propadienal
789	C₃H₂O	Propadienal
790	CH₃NCO	methylisocyante
791	HOCH₂CN	cyanomethanol
792	CH₃NO₂	Methane, nitro-	¹A^'	C_s
793	NH₂COOH	Carbamic acid	¹A^'	C_s
794	H₃AlO₃	Aluminum hydroxide
795	NH₂CONH₂	Urea	¹A	C₂
796	NH₂CONH₂	Urea	¹A^'	C_s
797	NH₂CONH₂	Urea	¹A₁	C_2v
798	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
799	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
800	CH₃COCH₂	Acetonyl radical	²A^"	C_s
801	CH₂C(OH)NH₂	1-amino vinyl alchohol
802	CH₃C(OH)=NH	Ethaninidic acid
803	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
804	HCONHCH₃	N-methylformamide	¹A^'	CS cis
805	HCONHCH₃	N-methylformamide	¹A^'	CS trans
806	CH₃CSNH₂	Ethanethioamide
807	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
808	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
809	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
810	C₃H₅OH	Cyclopropanol	¹A	C₁
811	C₃H₆O	2-Propen-1-ol	¹A	C₁
812	C₃H₆O	Acetone enol	¹A^'	C_s
813	C₃H₆O	Oxetane	¹A₁	C_2v
814	C₃H₆O	Oxetane	¹A^'	C_s
815	CH₃CH₂CHO	Propanal	¹A^'	C_s
816	CH₃COCH₃^-	acetone anion	²A^'	C_s
817	Li₂F₂	Lithium fluoride dimer
818	FNO₂	Nitryl fluoride	¹A₁	C_2v
819	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
820	CF₂O⁺	Carbonic difluoride cation
821	Cl₂CS	Thiophosgene	¹A₁	C_2v
822	BF₃	Borane, trifluoro-	¹A^'	D_3h
823	BF₃⁺	boron trifluoride cation	²B₂	C_2v
824	BF₃⁺	boron trifluoride cation
825	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
826	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
827	BCl₃⁺	Boron Trichloride cation
828	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
829	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
830	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
831	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
832	CF₂Cl	difluorochloromethyl radical
833	SiF₃	Silicon trifluoride radical	²A₁	C_3v
834	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
835	CFCl₂	dichlorofluoromethyl radical
836	CBr₃	tribromomethyl radical
837	ClO₂F	Chloryl fluoride	¹A^'	C_s
838	F₂SO	Thionyl Fluoride	¹A^'	C_s
839	ClOOCl	Dichlorine dioxide	¹A	C₂
840	SSCl₂	Thiothionyl chloride
841	NCl₃	nitrogen trichloride	¹A₁	C_3v
842	AsCl₃	Arsenous trichloride	¹A₁	C_3v
843	SF₃	Sulfur trifluoride	²A^'	C_s
844	ClF₃	Chlorine trifluoride	¹A₁	C_2v
845	HClO₃	Chloric Acid	¹A^'	C_s
846	HClO₃	Chloric Acid	¹A	C₁
847	SiHF₃	trifluorosilane
848	CDCl₃	trichloromethane-d	¹A₁	C_3v
849	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
850	CHFClBr	fluorochlorobromomethane	¹A	C₁
851	CHBr₂F	dibromofluoromethane
852	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
853	AsF₃H⁺	Arsenic trifluoride, protonated
854	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
855	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
856	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
857	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
858	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
859	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
860	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
861	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
862	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
863	CH₂CHCH₂F	Allyl Fluoride
864	CH₂FCH₂OH	2-fluoroethanol
865	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
866	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
867	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
868	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
869	B₅H₉	pentaborane9
870	C₅H₄	pentatetraene
871	C₅H₆	Propellane	¹A₁	D_3h
872	C₅H₈	Bicyclo[1.1.1]pentane
873	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
874	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
875	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
876	C₄H₄N	pyrrolide radical	²A₂	C_2v
877	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
878	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
879	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
880	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
881	C₄H₅N	Pyrrole	¹A₁	C_2v
882	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
883	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
884	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
885	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
886	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
887	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
888	ONONO	Nitrosyl nitrite	¹A₁	C_2v
889	HOONO₂	peroxy nitric acid	¹A	C₁
890	CHOOCHO	diformyl ether
891	C₃H₃NO	Oxazole	¹A^'	C_s
892	C₃H₃NS	Thiazole
893	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
894	C₄H₄Se	selenophene
895	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
896	CH₂CHSCHCH₂	Divinyl sulfide
897	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
898	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
899	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
900	C₄H₁₀O	Methyl propyl ether	¹A	C₁
901	BrONO₂	Bromine nitrate	¹A^'	C_s
902	TiF₄	Titanium tetrafluoride	¹A₁	T_d
903	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
904	CBrCl₂F	bromodichlorofluoromethane
905	CBr₂ClF	dibromochlorofluoromethane
906	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
907	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
908	SeF₄	Selenium tetrafluoride
909	CH₂ClCCCl	1,3-dichloropropyne
910	CHCl₂CCH	3,3-dichloropropyne
911	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
912	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
913	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
914	C₂H₂N₂O	Furazan
915	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
916	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
917	C₆H₂	hexatriyne	¹Σ_g	D_∞h
918	C₆H₆	Prismane
919	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
920	C₆H₆	Benzvalene	¹A₁	C_2v
921	C₆H₆	Dewar Benzene
922	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
923	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
924	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
925	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
926	C₃H₂O₃	vinylene carbonate
927	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
928	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
929	C₅H₆O	2H-Pyran
930	C₅H₆O	Pentadienal
931	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
932	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
933	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
934	C₄F₂	difluorobutadiyne
935	C₂ClF₃	Ethene, chlorotrifluoro-
936	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
937	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
938	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
939	SiF₅^-	silicon pentafluoride anion
940	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
941	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
942	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
943	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
944	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
945	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
946	F₂CCCF₂	tetrafluoroallene
947	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
948	SeF₆	Selenium hexafluoride	¹A_1G	O_h
949	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
950	S₄N₄	Tetrasulfur tetranitride
951	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
952	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
953	C₆H₅NO	nitrosobenzene	¹A^'	C_s
954	C(CN)₄	tetracyanomethane	¹A₁	T_d
955	C₃F₆	hexafluoropropene
956	C₁₀H₈	naphthalene	¹A_g	D_2h

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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He^-	Helium atom anion	he-
8	HeH	Helium hydride	heh
9	Li⁺	Lithium atom cation	li+
10	K	Potassium atom	k
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	KH	Potassium hydride	kh
19	KH⁺	Potassium hydrogen cation	kh+
20	Ca	Calcium atom	ca
21	Ca^-	Calcium atom anion	ca-
22	Ca⁺	Calcium atom cation	ca+
23	Zn	Zinc atom	zn
24	Zn^-	Zinc atom anion	zn-
25	Zn⁺	Zinc atom cation	zn+
26	BeH^-	berylium monohydride anion	beh-
27	BeH⁺	beryllium monohydride cation	beh+
28	MgH^-	magnesium monohydride anion	mgh-
29	MgH⁺	magnesium monohydride cation	mgh+
30	CaH	Calcium monohydride	cah
31	CaH⁺	Calcium monohydride cation	cah+
32	ZnH	Zinc monohydride	znh
33	CaH₂	Calcium Hydride	cah2
34	ZnH₂	Zinc hydride	znh2
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	Ti	Titanium atom	ti
48	Ti^-	Titanium atom anion	ti-
49	Ti⁺	Titanium atom cation	ti+
50	Ge	Germanium atom	ge
51	Sn	Tin atom	sn
52	Sn⁺	Tin cation	sn+
53	CH	Methylidyne	ch
54	CH^-	methylidyne anion	ch-
55	CH⁺	Methylidyne cation	ch+
56	SiH₂	silicon dihydride	sih2
57	SiH₂^-	silicon dihydride anion	sih2-
58	SiH₂⁺	silicon dihydride cation	sih2+
59	SiH₃^-	Silyl anion	sih3-
60	GeH₃	Germyl radical	geh3
61	CH₄⁺	Methane cation	ch4+
62	SiH₄⁺	Silane cation	sih4+
63	SnH₄	Stannane	snh4
64	P⁺	Phosphorus atom cation	p+
65	Sb	Antimony atom	sb
66	NH	Imidogen	nh
67	NH^-	Imidogen anion	nh-
68	NH⁺	imidogen cation	nh+
69	PH^-	phosphorus monohydride anion	ph-
70	PH⁺	phosphorus monohydride cation	ph+
71	AsH	Arsenic monohydride	ash
72	SbH	Antimony monohydride	sbh
73	ND₂	Amidogen-d2	nd2
74	NH₂^-	amino anion	nh2-
75	PH₂	Phosphino radical	ph2
76	PH₂^-	Phosphino anion	ph2-
77	PH₂⁺	Phosphino cation	ph2+
78	AsH₂	Arsenic dihydride	ash2
79	ND₃	Ammonia-d3	nd3
80	AsH₃⁺	Arsine cation	ash3+
81	SbH₃	Stibine	sbh3
82	AsH₄⁺	Arsonium	ash4+
83	Cr	Chromium atom	cr
84	Te	Tellurium atom	te
85	Te⁺	Tellurium atom cation	te+
86	DO	Hydroxyl-d	od
87	DS	Mercapto-d	ds
88	CrH	Chromium hydride	crh
89	TeH	Telluryl radical	teh
90	D₂O	Deuterium oxide	d2o
91	D₂S	Hydrogen sulfide-d2	d2s
92	H₂Te	Hydrogen Telluride	h2te
93	Mn	Manganese atom	mn
94	I	Iodine atom	iodine
95	I^-	Iodine atom anion	iodine-
96	I⁺	Iodine atom cation	iodine+
97	DF	Hydrofluoric acid-d	df
98	HF^-	hydrogen fluoride anion	hf-
99	HF⁺	hydrogen fluoride cation	hf+
100	DCl	Hydrochloric acid-d	dcl
101	HCl^-	hydrogen chloride anion	hcl-
102	HI	Hydrogen iodide	hi
103	HI⁺	Hydrogen iodide cation	hi+
104	H₂F⁺	dihydrogen fluoride cation	h2f+
105	H₂I⁺	Iodonium	h2i+
106	Ar⁺	Argon atom cation	ar+
107	Fe	Iron atom	fe
108	Xe	Xenon atom	xe
109	NeH⁺	neon hydrogen cation	neh+
110	XeH⁺	Xenon, protonated	xeh+
111	Co	Cobalt atom	cobalt
112	Ni	Nickel atom	ni
113	Li₂^-	lithium diatomic anion	li2-
114	Li₂⁺	lithium diatomic cation	li2+
115	NaLi	lithium sodium	lina
116	NaLi^-	lithium sodium anion	lina-
117	NaLi⁺	lithium sodium cation	lina+
118	LiK	Lithium Potassium	lik
119	NaK	Sodium Potassium	nak
120	NaK⁺	Sodium Potassium diatomic cation	nak+
121	K₂	Potassium diatomic	k2
122	Cu₂	Copper diatomic	cu2
123	LiBe	Lithium Beryllium	libe
124	LiMg	Lithium magnesium	limg
125	NaBe	Sodium Beryllium	nabe
126	NaMg	Sodium Magnesium	namg
127	Be₂^-	Beryllium diatomic anion	be2-
128	Be₂⁺	Beryllium diatomic cation	be2+
129	Mg₂^-	magnesium diatomic anion	mg2-
130	Mg₂⁺	magnesium diatomic cation	mg2+
131	Ca₂	Calcium diatomic	ca2
132	B₂^-	Boron diatomic anion	b2-
133	Al₂	Aluminum diatomic	al2
134	Al₂^-	aluminum diatomic anion	al2-
135	Al₂⁺	aluminum diatomic cation	al2+
136	CaC	Calcium monocarbide	cac
137	BC^-	boron monocarbide anion	bc-
138	BC⁺	boron monocarbide cation	bc+
139	C₂^-	carbon diatomic anion	c2-
140	SiC^-	silicon monocarbide anion	sic-
141	SiC⁺	silicon monocarbide cation	sic+
142	Si₂	Silicon diatomic	si2
143	Si₂^-	silcon diatomic anion	si2-
144	Si₂⁺	silcon diatomic cation	si2+
145	GeC	Germanium monocarbide	gec
146	Ge₂	Germanium diatomic	ge2
147	C₂H⁺	Ethynyl cation	c2h+
148	ZnCH₂	Zinc methylene	znch2
149	CCH₂	vinylidene	vinylidene
150	Si₂H₂	disilyne	si2h2
151	CuCH₃	monomethyl copper	cuch3
152	ZnCH₃	Zinc monomethyl	znch3
153	CH₃CH	methylmethylene	ch3ch
154	CH₂SiH₂	silaethylene	ch2sih2
155	C₂H₅⁺	Ethyl cation	c2h5+
156	C₂H₆⁺	ethane cation	c2h6+
157	CH₃SiH₃	methyl silane	ch3sih3
158	GeH₃CH₃	methyl germane	geh3ch3
159	C₂H₇⁺	Ethane, protonated	c2h7+
160	LiN	Lithium Nitride	lin
161	LiN⁺	Lithium Nitride cation	lin+
162	BeN^-	Beryllium mononitride anion	ben-
163	BN^-	boron nitride anion	bn-
164	AlN^-	aluminum mononitride anion	aln-
165	AlN⁺	aluminum mononitride cation	aln+
166	BN⁺	boron nitride cation	bn+
167	AlN	Aluminum nitride	aln
168	CN⁺	Cyano cation	cn+
169	CP	Carbon monophosphide	cp
170	CP^-	carbon monophosphide anion	cp-
171	CP⁺	carbon monophosphide cation	cp+
172	SiN	Silicon nitride	sin
173	SiN^-	silicon mononitride anion	sin-
174	SiN⁺	silicon mononitride cation	sin+
175	SiP^-	Silicon monophosphide anion	sip-
176	SiP⁺	Silicon monophosphide cation	sip+
177	TiN	Titanium mononitride	tin
178	PN	Phosphorus mononitride	pn
179	PN^-	phosphorus nitride anion	pn-
180	PN⁺	phosphorus nitride cation	pn+
181	P₂^-	phosphorus diatomic anion	p2-
182	P₂⁺	phosphorus diatomic cation	p2+
183	SbN	Antimony nitride	sbn
184	As₂	Arsenic diatomic	as2
185	HNB	hydrogen nitrogen boron	hnb
186	HNC	hydrogen isocyanide	hnc
187	HCN^-	Hydrogen cyanide anion	hcn-
188	HCP	Phosphaethyne	hcp
189	HCP⁺	Phosphaethyne cation	hcp+
190	NNH	Dinitrogen monohydride	nnh
191	HPO	Hydrogen phosphorus oxide	hpo
192	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
193	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
194	H₂CN⁺	hydrocyanonium cation	h2cn+
195	HCNH⁺	N-protonated HCN	hcnh+
196	H₂NN	Isodiazene	h2nn
197	P₂H₄	Diphosphine	p2h4
198	CH₃PH₂	Methyl phosphine	ch3ph2
199	CH₃NH₃⁺	protonated methylamine	ch3nh3+
200	LiO^-	lithium oxide anion	lio-
201	LiO⁺	lithium oxide cation	lio+
202	NaO^-	sodium oxide anion	nao-
203	NaO⁺	sodium oxide cation	nao+
204	KO	Potassium monoxide	ko
205	KO⁺	Potassium monoxide cation	ko+
206	CuO	Copper Monoxide	cuo
207	LiSe	Lithium monoselenide	lise
208	BeO^-	Beryllium monoxide anion	beo-
209	BeS	beryllium sulfide	bes
210	MgO	magnesium oxide	mgo
211	MgO^-	magnesium oxide anion	mgo-
212	MgO⁺	magnesium oxide cation	mgo+
213	CaO	Calcium monoxide	cao
214	MgS	magnesium sulfide	mgs
215	MgS^-	magnesium sulfide anion	mgs-
216	MgS⁺	magnesium sulfide cation	mgs+
217	CaS	Calcium sulfide	cas
218	ZnO	zinc monoxide	zno
219	ZnS	Zinc sulfide	zns
220	BeS^-	Beryllium monosulfide anion	bes-
221	BeS⁺	Beryllium monosulfide cation	bes+
222	BO^-	boron monoxide anion	bo-
223	AlO	Aluminum monoxide	alo
224	AlO^-	Aluminum monoxide anion	alo-
225	AlO⁺	aluminum monoxide cation	alo+
226	BS	boron sulfide	bs
227	BS^-	boron monosulfide anion	bs-
228	BS⁺	boron monosulfide cation	bs+
229	AlS	Aluminum sulfide	als
230	AlS^-	aluminum monosulfide anion	als-
231	AlS⁺	aluminum monosulfide cation	als+
232	GaS	Gallium monosulfide	gas
233	BO⁺	boron monoxide cation	bo+
234	CS	carbon monosulfide	cs
235	CS^-	carbon monosulfide anion	cs-
236	CS⁺	carbon monosulfide cation	cs+
237	SiO	Silicon monoxide	sio
238	SiO^-	silicon monoxide anion	sio-
239	SiO⁺	silicon monoxide cation	sio+
240	SiS	silicon monosulfide	sis
241	SiS^-	silicon monosulfide anion	sis-
242	SiS⁺	silicon monosulfide cation	sis+
243	CSe	Carbon monoselenide	cse
244	CSe^-	Carbon monoselenide anion	cse-
245	CSe⁺	Carbon monoselenide cation	cse+
246	GeSe	Germanium monoselenide	gese
247	NS⁺	nitrogen sulfide cation	ns+
248	PO^-	phosphorus monoxide anion	po-
249	PO⁺	phosphorus monoxide cation	po+
250	PS^-	phosphorus monosulfide anion	ps-
251	PS⁺	phosphorus monosulfide cation	ps+
252	AsO	Arsenic monoxide	aso
253	O₂^--	dioxygen dianion	o2--
254	SO^-	sulfur monoxide anion	so-
255	S₂^-	sulfur diatomic anion	s2-
256	S₂⁺	sulfur diatomic cation	s2+
257	SeO^-	selenium monoxide anion	seo-
258	SeO⁺	selenium monoxide cation	seo+
259	SeS	Selenium monosulfide	ses
260	SeS^-	selenium monosulfide anion	ses-
261	SeS⁺	selenium monosulfide cation	ses+
262	TeO	Tellurium monoxide	teo
263	Se₂	Selenium diatomic	se2
264	Se₂^-	selenium diatomic anion	se2-
265	Se₂⁺	selenium diatomic cation	se2+
266	Te₂	Tellurium diatomic	te2
267	NaOH	sodium hydroxide	naoh
268	KOH	Potassium hydroxide	koh
269	MgOH	magnesium hydroxide	mgoh
270	CaOH	Calcium monohydroxide	caoh
271	HBS	hydrogen boron sulfide	hbs
272	HCO	Formyl radical	hco
273	HCO⁺	Formyl cation	hco+
274	HCS	Thioformyl radical	hcs
275	HCS^-	Thioformyl anion	hcs-
276	HCS⁺	Thioformyl cation	hcs+
277	HNO	Nitrosyl hydride	hno
278	HNO^-	Nitrosyl hydride anion	hno-
279	HNS	Sulfur imide	hns
280	HNS^-	Sulfur imide anion	hns-
281	HO₂^-	Hydroperoxy anion	ho2-
282	H₂CSe	Selenoformaldehyde	h2cse
283	H₂Se₂	hydrogen diselenide	h2se2
284	CH₃O	Methoxy radical	ch3o
285	CH₃S	thiomethoxy	ch3s
286	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
287	CH₃SeH	Methane selenol	ch3seh
288	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
289	H₂ONH₃	Water Ammonia Dimer	h2onh3
290	LiCl^-	lithium chloride anion	licl-
291	LiCl⁺	lithium chloride cation	licl+
292	NaF^-	sodium fluoride anion	naf-
293	KF	Potassium Fluoride	kf
294	NaCl^-	sodium chloride anion	nacl-
295	NaCl⁺	sodium chloride cation	nacl+
296	KCl	Potassium Chloride	kcl
297	CuF	Copper monofluoride	cuf
298	LiBr^-	lithium bromide anion	libr-
299	LiBr⁺	lithium bromide cation	libr+
300	CuCl	Copper monochloride	cucl
301	NaBr	Sodium Bromide	nabr
302	NaBr^-	sodium bromide anion	nabr-
303	NaBr⁺	sodium bromide cation	nabr+
304	KBr	Potassium Bromide	kbr
305	LiI	Lithium Iodide	lii
306	NaI	Sodium Iodide	nai
307	KI	Potassium Iodide	ki
308	LiF^-	lithium fluoride anion	lif-
309	BeF	Beryllium monofluoride	bef
310	BeF⁺	Beryllium monofluoride cation	bef+
311	BeCl	beryllium monochloride	becl
312	MgF	Magnesium monofluoride	mgf
313	MgF^-	magnesium fluoride anion	mgf-
314	CaF	Calcium monofluoride	caf
315	MgCl	magnesium monochloride	mgcl
316	MgCl^-	magnesium monochloride anion	mgcl-
317	MgCl⁺	magnesium monochloride cation	mgcl+
318	CaCl	calcium monochloride	cacl
319	ZnF^-	Zinc monofluoride anion	znf-
320	ZnF⁺	Zinc monofluoride cation	znf+
321	ZnCl	Zinc monochloride	zncl
322	CaBr	Calcium monobromide	cabr
323	BeCl^-	beryllium monochloride anion	becl-
324	BeCl⁺	beryllium monochloride cation	becl+
325	BF^-	Boron monofluoride anion	bf-
326	BF⁺	Boron monofluoride cation	bf+
327	AlF	Aluminum monofluoride	alf
328	AlF^-	Aluminum monofluoride anion	alf-
329	AlF⁺	Aluminum monofluoride cation	alf+
330	BCl	boron monochloride	bcl
331	BCl^-	boron monochloride anion	bcl-
332	BCl⁺	boron monochloride cation	bcl+
333	AlCl^-	aluminum monochloride anion	alcl-
334	AlCl⁺	aluminum monochloride cation	alcl+
335	AlI	Aluminum monoiodide	ali
336	GaBr	Gallium monobromide	gabr
337	CF^-	carbon monofluoride anion	cf-
338	CF⁺	carbon monofluoride cation	cf+
339	CCl	carbon monochloride	ccl
340	CCl^-	carbon monochloride anion	ccl-
341	CCl⁺	carbon monochloride cation	ccl+
342	SiCl	Clorosilylidyne	sicl
343	SiCl^-	silicon monochloride anion	sicl-
344	SiCl⁺	silicon monochloride cation	sicl+
345	GeF	Germanium monofluoride	gef
346	GeCl	Germanium monochloride	gecl
347	NF	nitrogen fluoride	nf
348	NF^-	nitrogen monofluorine anion	nf-
349	NF⁺	nitrogen monofluoirde cation	nf+
350	NCl^-	nitrogen monochloride anion	ncl-
351	NCl⁺	nitrogen monochloride cation	ncl+
352	PF	phosphorus monofluoride	pf
353	PF^-	phosphorus monofluoride anion	pf-
354	PF⁺	phosphorus monofluoride cation	pf+
355	PCl	phosphorus chloride	pcl
356	PCl^-	phosphorus monochloride anion	pcl-
357	PCl⁺	phosphorus monochloride cation	pcl+
358	SbF	Antimony monofluoride	sbf
359	SbCl	Antimony monochloride	sbcl
360	FO^-	flourine oxide anion	fo-
361	FO⁺	fluorine monoxide cation	fo+
362	ClO	Monochlorine monoxide	clo
363	ClO^-	chlorine monoxide anion	clo-
364	ClO⁺	chlorine monoxide cation	clo+
365	SF^-	sulfur monofluoride anion	sf-
366	SF⁺	sulfur monofluoride cation	sf+
367	SCl^-	sulfur monochloride anion	scl-
368	SCl⁺	sulfur monochloride cation	scl+
369	BrO⁺	Bromine monoxide cation	bro+
370	SBr	Sulfur monobromide radical	sbr
371	SBr⁺	Sulfur monobromide cation	sbr+
372	IO	Iodine monoxide	io
373	SeBr	Selenium monobromide	sebr
374	ClF^-	clorine monofluoride anion	clf-
375	BrF^-	bromine fluoride anion	brf-
376	BrF⁺	bromine fluoride cation	brf+
377	BrCl^-	bromine chloride anion	brcl-
378	BrCl⁺	bromine chloride cation	brcl+
379	IF	Iodine monofluoride	if
380	ICl	Iodine monochloride	icl
381	IBr	Iodine monobromide	ibr
382	I₂	Iodine diatomic	i2
383	I₂⁺	Iodine diatomic cation	i2+
384	HSiF	fluorosilylene	hsif
385	HSiCl	Chlorosilylene	hsicl
386	HSiBr	monobromosilylene	hsibr
387	CHBr	bromomethylene	chbr
388	HOF	Hypofluorous acid	hfo
389	DOCl	Hypochlorous acid-d	docl
390	HOI	Hypoiodous acid	hoi
391	FHF	Hydrogen difluoride	fhf
392	FHF^-	Hydrogen difluoride anion	fhf-
393	NH₂F	monofluoroamine	nh2f
394	H₂F₂	Hydrogen fluoride dimer	h2f2
395	CH₃Cl⁺	Methyl chloride cation	ch3cl+
396	SiH₃F	monofluorosilane	sih3f
397	GeH₃F	monofluorogermane	geh3f
398	GeH₃Cl	monochlorogermane	geh3cl
399	SiH₃Br	bromosilane	sih3br
400	CH₃I	methyl iodide	ch3i
401	SiH₃I	Silyl Iodide	sih3i
402	Ne₂	Neon diatomic	ne2
403	C₃⁺	carbon trimer cation	c3+
404	SiC₂	Silicon dicarbide	sic2
405	C₃H₃	Propargyl radical	propargyl
406	C₃H₃^-	Propargyl anion	c3h3-
407	C₃H₃⁺	cyclopropenyl cation	cpr+
408	C₃H₃⁺	Propargyl cation	c3h3+
409	CH₂CCH₂	allene	allene
410	C₃H₅⁺	Allyl cation	allyl+
411	Zn(CH₃)₂	dimethyl zinc	dmz
412	SiH₂(CH₃)₂	dimethylsilane	dms
413	KCN	Potassium cyanide	kcn
414	CuCN	Copper cyanide	cucn
415	AlCN	Aluminum monocyanide	alcn
416	AlNC	Aluminum isocyanide	alnc
417	CNN	Diazocarbene	cnn
418	N₃^-	azide anion	n3-
419	HCNN	diazomethyl radical	hcnn
420	HN₃	hydrogen azide	hn3
421	CH₂N₂	diazirine	ch2n2
422	CH₂NN	diazomethane	ch2nn
423	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
424	CH₃CN⁺	Acetonitrile cation	ch3cn+
425	CH₃NC	methyl isocyanide	ch3nc
426	NHCHNH₂	aminomethanimine	cn2h4
427	C₂H₅N	Aziridine	c2h5n
428	CH₂CHNH₂	aminoethene	aminoethene
429	CH₂NCH₃	N-methylmethanimine	nmm
430	NH₂BHNH₂	diaminoborane	nh2bhnh2
431	CH₃NHCH₃	Dimethylamine	ch3nhch3
432	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
433	Li₂O⁺	dilithium oxide cation	li2o+
434	LiO₂	Lithium dioxide	lio2
435	CNO^-	fulminate	cno-
436	NCO^-	cyanate	nco-
437	SCN	thiocyanato radical	scn
438	SCN^-	thiocyanide anion	scn-
439	BO₂	Boron dioxide	bo2
440	BO₂^-	Boron dioxide anion	bo2-
441	BO₂⁺	Boron dioxide cation	bo2+
442	N₂O⁺	Nitrous oxide cation	n2o+
443	CO₂^-	Carbon dioxide anion	co2-
444	OCS⁺	Carbonyl sulfide cation	cos+
445	SiO₂	silicon dioxide	sio2
446	CS₂⁺	Carbon disulfide cation	cs2+
447	TiO₂	Titanium dioxide	tio2
448	GeO₂	Germanium dioxide	geo2
449	SCTe	Carbon sulfide Telluride	scte
450	NO₂^-	Nitrogen dioxide anion	no2-
451	PO₂	Phosphorus dioxide	po2
452	PO₂^-	Phosphorus dioxide anion	po2-
453	PO₂⁺	Phosphorus dioxide cation	po2+
454	O₃^-	Ozone anion	o3-
455	O₃⁺	Ozone cation	o3+
456	SO₂^-	Sulfur dioxide anion	so2-
457	SO₂⁺	Sulfur dioxide cation	so2+
458	SSO	Disulfur monoxide	sso
459	S₃^-	Sulfur trimer anion	s3-
460	TeO₂	Tellurium Dioxide	teo2
461	CS₂H⁺	Carbon disulfide, protonated	cs2h+
462	HNCO	Isocyanic acid	hnco
463	HOCN	cyanic acid	hocn
464	HCO₂^-	formate anion	hco2-
465	HNNO	nitrosoazane	hnno
466	HOCO⁺	Hydrocarboxyl cation	hoco+
467	HNO₂	Nitrous acid	hno2
468	HNO₂⁺	nitrous acid cation	hno2+
469	CH₂CO⁺	Ketene cation	ch2co+
470	HCCOH	ethynol	hccoh
471	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
472	CH₂O₂	Dioxirane	diox
473	CH₂CHO	Vinyloxy radical	ch2cho
474	CH₃CO	Acetyl radical	ch3co
475	CH₃CO^-	Acetyl anion	ch3co-
476	CH₃CO⁺	acetyl cation	ch3co+
477	CH₂OOH	CH2OOH radical	ch2ooh
478	CH₃OO	methylperoxy radical	ch3oo
479	CH₃OO^-	methylperoxy anion	ch3oo-
480	CH₃OO⁺	methylperoxy cation	ch3oo+
481	CH₂CHOH	ethenol	ch2choh
482	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
483	CH₃OOH	Methyl peroxide	ch3ooh
484	H₂OH₂CO	water formaldehyde dimer	h2oh2co
485	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
486	CH₃CH₂O	Ethoxy radical	ethoxy
487	CH₃OCH₂	methoxymethyl radical	ch3och2
488	CH₃CH₂OH	Ethanol	etoh
489	CH₃OCH₃	Dimethyl ether	meome
490	CH₃SCH₃	Dimethyl sulfide	mesme
491	CH₃OHH₂O	methanol water dimer	ch3ohh2o
492	H₂OCH₃OH	water methanol dimer	h2och3oh
493	ZnF₂	Zinc difluoride	znf2
494	FCN	Cyanogen fluoride	fcn
495	ClCN	chlorocyanogen	clcn
496	ICN	Cyanogen iodide	icn
497	FBO	Boron monofluoride monoxide	fbo
498	MgCl₂	Magnesium dichloride	mgcl2
499	CaCl₂	Calcium Chloride	cacl2
500	ZnCl₂	Zinc dichloride	zncl2
501	BeBr₂	Beryllium bromide	bebr2
502	CaBr₂	Calcium dibromide	cabr2
503	CaF₂	Calcium difluoride	caf2
504	FNO	Nitrosyl fluoride	fno
505	ClNO	Nitrosyl chloride	clno
506	BrNO	Nitrosyl bromide	brno
507	INO	Nitrosyl iodide	ino
508	CF₂^-	Difluoromethylene anion	cf2-
509	CF₂⁺	Difluoromethylene cation	cf2+
510	SiF₂	Silicon difluoride	sif2
511	CCl₂	dichloromethylene	ccl2
512	CCl₂^-	dichloromethylene anion	ccl2-
513	CCl₂⁺	dichloromethylene cation	ccl2+
514	SiCl₂	Dichlorosilylene	sicl2
515	GeCl₂	Germanium dichloride	gecl2
516	FOO	Dioxygen monofluoride radical	foo
517	FOO⁺	Fluorine dioxide cation	foo+
518	ClOO	chloroperoxy radical	cloo
519	ClOO⁺	chloroperoxy cation	cloo+
520	OClO	Chlorine dioxide	oclo
521	OClO⁺	Chlorine dioxide cation	oclo+
522	ClS₂	Sulfur chloride	cls2
523	NF₂	Difluoroamino radical	nf2
524	NF₂⁺	Difluoroamino cation	nf2+
525	PF₂⁺	Phosphorus difluoride cation	pf2+
526	F₂O	Difluorine monoxide	f2o
527	SF₂⁺	sulfur difluoride cation	sf2+
528	Cl₂O	Dichlorine monoxide	cl2o
529	SeF₂	Selenium difluoride	sef2
530	BrOCl	Bromine hypochlorite	brocl
531	SeCl₂	Selenium Dichloride	secl2
532	SBr₂	Sulfur dibromide	sbr2
533	SeBr₂	Selenium dibromide	sebr2
534	BrOBr	Bromine oxide	brobr
535	Br₃^-	tribromide anion	br3-
536	I₃^-	triiodide	i3-
537	HCCF	Fluoroacetylene	hccf
538	HCCF⁺	fluoroacetylene cation	hccf+
539	HFCO	formyl fluoride	hfco
540	COHCl	Formyl chloride	cohcl
541	COHBr	Formyl bromide	cohbr
542	BHF₂	Difluoroborane	bhf2
543	BHCl₂	Borane, dichloro-	bhcl2
544	CHF₂	difluoromethyl radical	chf2
545	HOClO	Chlorous acid	hoclo
546	CH₂F₂	Methane, difluoro-	ch2f2
547	CH₂FCl	fluorochloromethane	ch2fcl
548	CH₂FI	fluoroiodomethane	ch2fi
549	CH₂ClI	chloroiodomethane	ch2cli
550	CH₂BrI	bromoiodomethane	ch2bri
551	CH₂I₂	Diiodomethane	ch2i2
552	CH₂CHF	Ethene, fluoro-	ch2chf
553	CH₂CHF⁺	fluoroethene cation	ch2chf+
554	C₂H₃Cl	Ethene, chloro-	ch2chcl
555	C₂H₃Br	vinyl bromide	c2h3br
556	C₂H₃I	Vinyl iodide	c2h3i
557	CH₃OCl	methyl hypochlorite	ch3ocl
558	C₂H₅F	fluoroethane	c2h5f
559	CH₃CH₂Cl	Ethyl chloride	c2h5cl
560	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
561	C₂H₅Br	Ethyl bromide	etbr
562	C₂H₅I	Ethyl iodide	c2h5i
563	XeF₂	Xenon difluoride	xef2
564	C₄⁺	Carbon tetramer cation	c4+
565	C₂H₃CCH	1-Buten-3-yne	c2h3cch
566	H₂CCCCH₂	Butatriene	h2cccch2
567	C₄H₆	1-Methylcyclopropene	c3100047
568	C₄H₆	Cyclobutene	c822355
569	C₄H₆	Methylenecyclopropane	c6142730
570	CH₂CCHCH₃	1,2-Butadiene	butad12
571	CH₃CCCH₃	2-Butyne	c503173
572	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
573	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
574	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
575	B(CH₃)₃	trimethylborane	bme3
576	Al(CH₃)₃	trimethyl aluminum	tma
577	C(CH₃)₃	Tert-butyl radical	tbutyl
578	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
579	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
580	CH₃CH(CH₃)CH₃	Isobutane	isobutane
581	SiH(CH₃)₃	trimethylsilane	trimsi
582	C₂N₂⁺	Cyanogen cation	c2n2+
583	P₄	Phosphorus tetramer	p4
584	HCCCN	Cyanoacetylene	hcccn
585	C₃H₃N	acrylonitrile	ch2chcn
586	C₂H₅CN	ethyl cyanide	c2h5cn
587	CH₅N₃	Guanidine	guanidine
588	CH₆N₃⁺	guanidinium	ch6n3+
589	C₃H₇N	Cyclopropylamine	cpram
590	C₃H₇N	Azetidine	azet
591	C₂H₈N₂	Ethylenediamine	ethdiam
592	CH₃NHNHCH₃	dimethyl hydrazine	dmh
593	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
594	N(CH₃)₃	Trimethylamine	trimeam
595	As(CH₃)₃	trimethyl arsine	tmas
596	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
597	Li₂O₂	dilithium dioxide	li2o2
598	Na₂O₂	disodium dioxide	na2o2
599	K₂O₂	dipotassium dioxide	k2o2
600	B₂O₂	Diboron dioxide	b2o2
601	CO₃	Carbon trioxide	co3
602	CO₃^--	carbonate	co3--
603	NO₃	Nitrogen trioxide	no3
604	SO₃^-	Sulfur trioxide anion	so3-
605	SO₃^--	Sulfate dianion	so3--
606	SO₃⁺	Sulfur trioxide cation	so3+
607	SeO₃	selenium trioxide	seo3
608	TeO₃	Tellurium trioxide	teo3
609	HCO₃^-	bicarbonate anion	hco3-
610	HNO₃	Nitric acid	hno3
611	HSO₃	Hydroxysulfonyl radical	hso3
612	C₂H₂CO	cyclopropenone	c2h2co
613	HCCCHO	2-propynal	hcccho
614	C₂H₂O₂	Ethanedial	c2h2o2
615	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
616	H₂CO₃	Carbonic acid	h2co3
617	H₂CS₃	thiocarbonic acid	h2cs3
618	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
619	H₂SO₃	Sulfurous acid	h2so3
620	C₂H₃NO	Nitrosoethylene	c2h3no
621	CH₃COO^-	acetate anion	ch3coo-
622	CH₃ONO	Methyl nitrite	ch3ono
623	H₃BO₃	Boric acid	h3bo3
624	H₃CO₃⁺	carbonic acid, protonated	h3co3+
625	C₃H₄O	2-Propyn-1-ol	c107197
626	C₃H₄O	allenol	c9000071
627	C₃H₄O	Cyclopropanone	cpone
628	C₃H₄O	Methylketene	c6004440
629	CH₂CHCHO	Acrolein	c3h4o
630	NH₂CONH₂⁺	Urea cation	urea+
631	NH₂CSNH₂	Thiourea	thiourea
632	C₂H₄O₂	1,3-dioxetane	c2h4o2
633	CH₃COOH	Acetic acid	ch3cooh
634	CH₃OCHO	methyl formate	ch3ocho
635	CHOCH₂OH	hydroxy acetaldehyde	haa
636	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
637	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
638	HCOOHH₂O	Formic acid water dimer	hcoohh2o
639	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
640	CH₃CONH₂	Acetamide	acetamide
641	C₂H₅OO	ethylperoxy radical	c2h5oo
642	C₃H₆O	Propylene oxide	prox
643	CH₃COCH₃	Acetone	acetone
644	C₃H₆S	Thietane	thietane
645	C₃H₆S	Thiirane, methyl-	methiirane
646	CH₃CSCH₃	Thioacetone	ch3csch3
647	C₂H₆O₂	1,2-Ethanediol	ethdiol
648	CH₃OOCH₃	dimethylperoxide	dmp
649	CH₃SOCH₃	Dimethyl sulfoxide	dmso
650	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
651	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
652	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
653	HOCH₂CH₂NH₂	monoethanolamine	mea
654	C₃H₇OH	1-Propanol	proh
655	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
656	CH₃OC₂H₅	Ethane, methoxy-	etome
657	C₃H₇SH	1-Propanethiol	prsh
658	CH₃CHSHCH₃	2-Propanethiol	isoprsh
659	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
660	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
661	Na₂F₂	Sodium Fluoride Dimer	na2f2
662	Na₂Cl₂	Disodium dichloride	na2cl2
663	C₂F₂	difluoroacetylene	c2f2
664	C₂Cl₂	dichloroacetylene	c2cl2
665	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
666	ClNO₂	Nitryl chloride	clno2
667	ClONO	chlorine nitrite	clono
668	BrONO	Bromine nitrite	brono
669	N₂F₂	(Z)-Difluorodiazene	n2f2_z
670	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
671	CF₂O	Carbonic difluoride	f2co
672	COFCl	Carbonic chloride fluoride	cofcl
673	CCl₂O	Phosgene	cl2co
674	COBr₂	Carbonic dibromide	cobr2
675	BF₃^-	Borane, trifluoro- anion	bf3-
676	BClF₂	Chlorodifluoroborane	bclf2
677	AlF₂Cl	Aluminum chloride difluoride	alclf2
678	ScF₃	Scandium trifluoride	ScF3
679	AlFCl₂	Aluminum dichloride fluoride	alcl2f
680	AlCl₃	Aluminum trichloride	alcl3
681	BBr₃	Boron tribromide	bbr3
682	AlBr₃	Aluminum Bromide	albr3
683	ClO₃	Chlorine trioxide	clo3
684	ClO₃^-	chlorate anion	clo3-
685	BrO₃^-	Bromate anion	bro3-
686	CF₃	Trifluoromethyl radical	cf3
687	CCl₃	Trichloromethyl radical	ccl3
688	CCl₃^-	Trichloromethyl anion	ccl3-
689	CCl₃⁺	Trichloromethyl cation	ccl3+
690	SiCl₃	trichlorosilyl radical	sicl3
691	SiCl₃⁺	trichlorosilyl cation	sicl3+
692	FOOF	Perfluoroperoxide	foof
693	FSSF	Difluorodisulfane	fssf
694	S₂F₂	Thio-thionyl fluoride	s2f2
695	SOCl₂	thionyl chloride	socl2
696	SeOCl₂	selenium oxychloride	seocl2
697	NF₃	Nitrogen trifluoride	nf3
698	NF₃^-	Nitrogen trifluoride anion	nf3-
699	NF₃⁺	Nitrogen trifluoride cation	nf3+
700	PF₃	Phosphorus trifluoride	pf3
701	AsF₃	Arsenic trifluoride	asf3
702	PCl₃	Phosphorus trichloride	pcl3
703	SbF₃	Antimony Trifluoride	sbf3
704	SbCl₃	Antimony Trichloride	sbcl3
705	NBr₃	Nitrogen Tribromide	nbr3
706	PBr₃	Phosphorus tribromide	pbr3
707	AsBr₃	Arsenic tribromide	asbr3
708	NI₃	Nitrogen triiodide	ni3
709	PI₃	Phosphorus triiodide	pi3
710	ClSSCl	Disulfur dichloride	s2cl2
711	BrF₃	Bromine trifluoride	brf3
712	IF₃	iodone trifluoride	if3
713	CHF₃	Methane, trifluoro-	chf3
714	CHF₂Cl	difluorochloromethane	chf2cl
715	CHFCl₂	fluorodichloromethane	chfcl2
716	CHCl₃	Chloroform	chcl3
717	SiHCl₃	Trichlorosilane	sihcl3
718	CHBrCl₂	Methane, bromodichloro-	chbrcl2
719	CHF₂I	difluoroiodomethane	chf2i
720	CHFClI	fluorochloroiodomethane	chfcli
721	CHCl₂I	dichloroiodomethane	chcl2i
722	CHClBr₂	Methane, dibromochloro-	chclbr2
723	CHBr₃	bromoform	chbr3
724	CHI₃	Iodoform	chi3
725	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
726	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
727	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
728	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
729	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
730	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
731	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
732	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
733	CH₃COF	Acetyl fluoride	ch3cof
734	CH₂ClCHO	chloroacetaldehyde	ch2clcho
735	CH₃COCl	Acetyl Chloride	ch3cocl
736	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
737	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
738	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
739	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
740	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
741	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
742	CH₂CFCH₃	2-fluoropropene	2fpro
743	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
744	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
745	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
746	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
747	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
748	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
749	CH₃CH₂CH₂Br	n-propyl bromide	prbr
750	CH₃CHBrCH₃	i-propyl bromide	iprbr
751	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
752	C₅H₅	cyclopentadienyl radical	c5h5
753	C₅H₅^-	cylopentadienyl anion	c5h5-
754	C₅H₆	1,3-Cyclopentadiene	c542927
755	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
756	C₅H₆	3-Penten-1-yne, (E)-	c2004695
757	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
758	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
759	C₅H₆	Cyclopropylacetylene	c6746947
760	C₅H₇	1,3-pentadienyl radical	pdyl
761	C₅H₇	cyclopentenyl radical	cpyl
762	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
763	C₅H₈	1,2-Pentadiene	c591957
764	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
765	C₅H₈	1,3-Pentadiene, (E)-	c2004708
766	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
767	C₅H₈	1,4-Pentadiene	c591935
768	C₅H₈	1-pentyne	a1pentyne
769	C₅H₈	2,3-Pentadiene	c591968
770	C₅H₈	Cyclobutane, methylene-	c1120565
771	C₅H₈	Cyclopentene	c142290
772	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
773	C₅H₁₀	1-Butene, 2-methyl-	c563462
774	C₅H₁₀	2-Butene, 2-methyl-	c513359
775	C₅H₁₀	2-Pentene, (E)-	c646048
776	C₅H₁₀	2-Pentene, (Z)-	c627203
777	C₅H₁₀	Cyclopentane	c287923
778	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
779	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
780	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
781	C₅H₁₂	Butane, 2-methyl-	buta2
782	C₅H₁₂	Pentane	pentane
783	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
784	Si(CH₃)₄	tetramethylsilane	tms
785	N₂O₃	Dinitrogen trioxide	n2o3
786	C₃H₂N₂	Malononitrile	c3h2n2
787	CH₂N₄	1H-Tetrazole	1htz
788	C₂H₃N₃	1H-1,2,4-Triazole	c288880
789	C₃H₄N₂	1H-Pyrazole	1hpyraz
790	C₄H₅N	(E)-2-Butenenitrile	c627269
791	C₄H₅N	(Z)-2-Butenenitrile	c1190767
792	C₄H₅N	2H-pyrrole	pyrrole2
793	C₄H₅N	3H-pyrrole	pyrrole3
794	C₄H₅N	Cyclopropanecarbonitrile	c5500210
795	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
796	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
797	C₃H₆N₂	3-Aminopropionitrile	c151188
798	CH₃CH₂CH₂CN	Butanenitrile	c109740
799	C₅H₈	Bicyclo[2.1.0]pentane	c185944
800	C₅H₈	Spiropentane	c157404
801	C₄H₉N	Cyclobutylamine	cbam
802	C₄H₉N	Pyrrolidine	pyrrolidine
803	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
804	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
805	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
806	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
807	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
808	NH(C₂H₅)₂	diethylamine	dea
809	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
810	C₃O₂⁺	Carbon suboxide cation	c3o2+
811	B₂O₃	diboron trioxide	b2o3
812	CaCO₃	Calcium Carbonate	caco3
813	PO₄^---	phosphate	po4---
814	SO₄^--	sulfate	so4--
815	HSO₄^-	bisulfate anion	hso4-
816	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
817	C₃H₂O₂	Propiolic acid	c3h2o2
818	CHOCOOH	oxo acetic acid	oaa
819	H₂SO₄	Sulfuric acid	h2so4
820	H₂SeO₄	Selenic acid	h2seo4
821	C₃H₃NO	Isoxazole	isox
822	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
823	CH₃NO₃	Methyl nitrate	ch3no3
824	H₃PO₄	Phosphoric Acid	h3po4
825	C₄H₄O	Furan	furan
826	C₄H₄O⁺	Furan cation	furan+
827	C₄H₄S	Thiophene	furans
828	C₃H₄O₂	β–Propiolactone	beta
829	C₃H₄O₂	2-Propenoic acid	propenoic2
830	C₃H₄O₂	Methyl glyoxal	megly
831	C₃H₄O₂	propanedial	propanedial
832	C₃H₄O₂	propenalol	propenalol
833	HOCHCCHOH	allenediol	aldiol
834	C₂H₄O₃	trioxolane124	triox
835	HOCH₂COOH	Hydroxyacetic acid	hac
836	CH₂CHCONH₂	Acrylamide	c79061
837	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
838	CH₅N₃S	Hydrazinecarbothioamide	c79196
839	H₂NCH₂COOH	Glycine	glycine
840	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
841	C₄H₆O	cis-2-butenal	butenal2c
842	C₄H₆O	Cyclobutanone	cbutone
843	C₄H₆O	Furan, 2,3-dihydro-	furan23h
844	C₄H₆O	Furan, 2,5-dihydro-	furan25h
845	CH₂CHOCHCH₂	Vinyl ether	vinylether
846	CHOCHCHCH₃	2-Butenal	butenal2
847	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
848	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
849	C₂H₆N₂O	Urea, methyl-	c598505
850	C₃H₆O₂	1,3-Dioxolane	dioxolane
851	CH₃CH₂COOH	Propanoic Acid	propanoic
852	CH₃COOCH₃	methyl acetate	aame
853	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
854	C₃H₇NO	dimethylformamide	dmf
855	C₃H₇NO	Propanamide	propanam
856	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
857	C₄H₈O	Cyclobutanol	c2919235
858	C₄H₈O	Furan, tetrahydro-	thf
859	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
860	CH₃COCH₂CH₃	2-Butanone	buta2one
861	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
862	CHOCH₂CH₂CH₃	Butanal	butanal
863	C₃H₈O₂	1,3-Propanediol	c504632
864	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
865	C₃H₈O₂	Methane, dimethoxy-	c109875
866	C₃H₈O₂	Propylene glycol	c57556
867	C₃H₈S₂	1,3-Propanedithiol	c109808
868	C₄H₁₀O	1-Butanol	butanol1
869	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
870	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
871	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
872	C₄H₁₀O	Ethoxy ethane	etoet
873	C₄H₁₀O	Propane, 2-methoxy-	c598538
874	C₄H₁₀O⁺	1-Butanol cation	butanol1+
875	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
876	C₂H₅SC₂H₅	Diethyl sulfide	etset
877	C₄H₉SH	1-Butanethiol	bush
878	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
879	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
880	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
881	FNO₃	Fluorine nitrate	fno3
882	ClONO₂	Chlorine nitrate	clono2
883	TiCl₄	Titanium tetrachloride	ticl4
884	ClO₄^-	perchlorate anion	clo4-
885	BF₄^-	tetrafluoroboron anion	bf4-
886	ClFO₃	Perchloryl fluoride	clfo3
887	SO₂F₂	Sulfuryl fluoride	so2f2
888	SO₂Cl₂	Sulfuryl chloride	so2cl2
889	F₃NO	Nitrogen trifluoride oxide	f3no
890	F₃PO	Phosphoryl fluoride	pf3o
891	Cl₃PO	Phosphoryl chloride	pcl3o
892	CF₄	Carbon tetrafluoride	cf4
893	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
894	SiF₄	Silicon tetrafluoride	sif4
895	CF₂Cl₂	difluorodichloromethane	cf2cl2
896	CFCl₃	Trichloromonofluoromethane	cfcl3
897	GeF₄	Germanium tetrafluoride	gef4
898	CCl₄	Carbon tetrachloride	ccl4
899	CCl₄⁺	Carbon tetrachloride cation	ccl4+
900	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
901	SiCl₄	Silane, tetrachloro-	sicl4
902	CF₃I	trifluoroiodomethane	cf3i
903	CBrCl₃	Methane, bromotrichloro-	cbrcl3
904	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
905	GeCl₄	Germanium Tetrachloride	gecl4
906	CCl₃I	trichloroiodomethane	ccl3i
907	CFBr₃	fluorotribromomethane	cfbr3
908	CFClBrI	fluorochlorobromoiodomethane	cfclbri
909	CF₂I₂	difluorodiiodomethane	cf2i2
910	CBr₄	Carbon tetrabromide	cbr4
911	CCl₂I₂	dichlorodiiodomethane	ccl2i2
912	SiBr₄	Silicon tetrabromide	sibr4
913	CBr₃I	tribromoiododmethane	cbr3i
914	GeBr₄	Germanium tetrabromide	gebr4
915	CI₄	tetraiodomethane	ci4
916	SiI₄	silicon tetraiodide	sii4
917	ClOF₃	Chlorine trifluoride oxide	clof3
918	SF₄	Sulfur tetrafluoride	sf4
919	SCl₄	Sulfur tetrachloride	scl4
920	C₂HF₃	Trifluoroethylene	c2hf3
921	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
922	CHClCCl₂	Trichloroethylene	chclccl2
923	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
924	HClO₄	perchloric acid	hclo4
925	HSO₃F	Fluorosulfonic acid	hso3f
926	CF₃OH	trifluoromethanol	cf3oh
927	CHClCCHCl	1,3-dichloroallene	chclcchcl
928	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
929	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
930	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
931	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
932	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
933	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
934	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
935	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
936	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
937	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
938	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
939	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
940	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
941	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
942	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
943	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
944	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
945	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
946	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
947	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
948	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
949	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
950	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
951	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
952	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
953	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
954	C₄H₉F	1-fluorobutane	butaf1
955	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
956	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
957	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
958	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
959	XeF₄	Xenon tetrafluoride	xef4
960	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
961	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
962	C₆H₄	Benzyne	benzyne
963	C₆H₅	phenyl	phenyl
964	C₆H₅^-	phenyl anion	phenyl-
965	C₆H₆	2,4-Hexadiyne	hexadiyne
966	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
967	C₆H₆	Benzene	benzene
968	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
969	C₆H₆	Trimethylenecycopropane	tmcp
970	C₆H₆⁺	Benzene cation	c6h6+
971	C₆H₇⁺	benzene, protonated	c6h7+
972	C₆H₈	(E)-hexa-1,3,5-triene	c821078
973	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
974	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
975	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
976	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
977	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
978	C₆H₈	3-Methylenecyclopentene	c930267
979	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
980	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
981	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
982	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
983	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
984	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
985	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
986	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
987	C₆H₁₀	1-Hexyne	hexyne1
988	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
989	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
990	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
991	C₆H₁₀	2-Hexyne	c764352
992	C₆H₁₀	3-Hexyne	hexyne3
993	C₆H₁₀	cyclohexene	cyclohexene
994	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
995	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
996	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
997	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
998	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
999	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1000	C₆H₁₂	(E)-2-Hexene	e2hexene
1001	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1002	C₆H₁₂	(E)-hex-3-ene	e3hexene
1003	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1004	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1005	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1006	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1007	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1008	C₆H₁₂	3-methylenepentane	c760214
1009	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1010	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1011	C₆H₁₂	Cyclohexane	cyclohexane
1012	C₆H₁₂	Cyclopentane, methyl-	c96377
1013	C₆H₁₂	Ethylcyclobutane	c4806615
1014	C₆H₁₂	hex-1-ene	hexene1
1015	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1016	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1017	C₆H₁₄	Hexane	hexane
1018	C₆H₁₄	Pentane, 2-methyl-	penta2
1019	C₆H₁₄	Pentane, 3-methyl-	penta3
1020	C₄N₂	2-Butynedinitrile	c4n2
1021	C₂H₂N₄	sym-tetrazine	ttz
1022	C₃H₃N₃	1,3,5-Triazine	triazine135
1023	CH₃N₅	5-Aminotetrazole	c4418615
1024	C₄H₄N₂	1,3-Diazine	diazine13
1025	C₄H₄N₂	Pyrazine	pyrazine
1026	C₄H₄N₂	Pyridazine	pyridazine
1027	C₄H₄N₂	Succinonitrile	c110612
1028	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1029	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1030	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1031	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1032	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1033	C₅H₅N	Pyridine	pyridine
1034	B₃N₃H₆	borazine	borazine
1035	C₆H₆	Fulvene	fulvene
1036	C₅H₆N⁺	Pyridinium	c5h6n
1037	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1038	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1039	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1040	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1041	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1042	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1043	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1044	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1045	C₅H₉N	Pentanenitrile	c110598
1046	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1047	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1048	C₅H₁₁N	Cyclopentanamine	cypentam
1049	C₅H₁₁N	Piperidine	piper
1050	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1051	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1052	Li₂CO₃	Lithium Carbonate	li2co3
1053	C₂O₄^--	oxalate anion	c2o4
1054	MgSO₄	Magnesium Sulfate	mgso4
1055	N₂O₄	Dinitrogen tetroxide	n2o4
1056	C₂H₂O₄	Oxalic Acid	oxalic
1057	C₂H₃NO₃	Oxamic acid	oxamic
1058	C₄H₄O₂	2(5H)-Furanone	furanone
1059	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1060	C₂H₄N₂O₂	Oxalamide	oxalamide
1061	C₂H₄N₂S₂	Ethanedithioamide	c79403
1062	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1063	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1064	C₂H₄O₄	Formic acid dimer	fadimer
1065	C₄H₅NO	3-Methylisoxazole	isox3m
1066	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1067	C₄H₅NS	4-Methylthiazole	c693958
1068	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1069	C₅H₆O	2-methylfuran	furan2m
1070	C₅H₆O	3-Methylfuran	furan3m
1071	C₅H₆S	Thiophene, 2-methyl-	c554143
1072	C₅H₆S	Thiophene, 3-methyl-	c616444
1073	C₄H₆O₂	γ–Butyrolactone	c96480
1074	C₄H₆O₂	2,3-Butanedione	c431038
1075	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1076	C₄H₆O₂	Crotonic Acid	crot
1077	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1078	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1079	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1080	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1081	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1082	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1083	C₄H₆OS	Vinyl sulfoxide	c1115157
1084	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1085	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1086	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1087	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1088	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1089	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1090	C₄H₇NO	2-Pyrrolidinone	c616455
1091	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1092	C₄H₇NO	Methacrylamide	c79390
1093	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1094	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1095	C₃H₇ONO	Propyl nitrite	prono
1096	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1097	CH₃CH(NH₂)COOH	Alanine	alanine
1098	CH₃NHCH₂COOH	Sarcosine	sarcosine
1099	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1100	NH₂COOC₂H₅	Urethane	urethane
1101	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1102	C₅H₈O	Cyclopentanone	c120923
1103	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1104	C₅H₈O	Methyl cyclopropyl ketone	c765435
1105	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1106	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1107	C₄H₈O₂	1,3-Dioxane	dioxan13
1108	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1109	C₄H₈O₂	1,4-Dioxane	dioxan14
1110	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1111	C₄H₈OS	s-Ethyl thioacetate	c625605
1112	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1113	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1114	C₄H₉NO	Butanamide	c541355
1115	C₄H₉NO	Propanamide, 2-methyl-	c563837
1116	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1117	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1118	C₅H₁₀O	2-methylbutyraldehyde	2meba
1119	C₅H₁₀O	2-Pentanone	mpk
1120	C₅H₁₀O	3-Pentanone	dek
1121	C₅H₁₀O	Cyclopentanol	c96413
1122	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1123	C₅H₁₀O	Pentanal	pal
1124	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1125	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1126	C₅H₁₀S	Cyclopentanethiol	c1679078
1127	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1128	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1129	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1130	C₄H₁₀O₂	1,3-Butanediol	budiol13
1131	C₄H₁₀O₂	1,4-Butanediol	budiol14
1132	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1133	C₄H₁₀OS	Diethyl sulfoxide	c70291
1134	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1135	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1136	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1137	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1138	C₅H₁₂O	1-Pentanol	pentanol1
1139	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1140	C₅H₁₂O	2-Pentanol	peol2
1141	C₅H₁₂O	3-Pentanol	pentan3ol
1142	C₅H₁₂O	Butane, 1-methoxy-	meobu
1143	C₅H₁₂O	Propane, 1-ethoxy-	proet
1144	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1145	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1146	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1147	C₅H₁₂S	1-Pentanethiol	c110667
1148	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1149	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1150	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1151	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1152	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1153	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1154	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1155	ClCOClCO	Oxalyl chloride	oxcl
1156	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1157	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1158	B₂F₄	Diboron tetrafluoride	b2f4
1159	B₂Cl₄	Diboron tetrachloride	b2cl4
1160	C₂F₄	Tetrafluoroethylene	c2f4
1161	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1162	C₂FCl₃	fluorotrichloroethene	c2fcl3
1163	C₂Cl₄	Tetrachloroethylene	c2cl4
1164	C₂Br₄	tetrabromoethene	c2br4
1165	CF₃OF	Trifluoromethylhypofluorite	cf3of
1166	SOF₄	Sulfur tetrafluoride oxide	sof4
1167	PF₅	Phosphorus pentafluoride	pf5
1168	AsF₅	Arsenic pentafluoride	asf5
1169	PCl₅	Phosphorus pentachloride	pcl5
1170	SF₅	Sulfur pentafluoride	sf5
1171	SF₅⁺	pentafluoro sulfur cation	sf5+
1172	SbCl₅	Antimony pentachloride	sbcl5
1173	BrF₅	bromine pentafluoride	brf5
1174	ClF₅	chlorinepentafluoride	clf5
1175	IF₅	pentafluoroiodine	if5
1176	CF₃CHO	trifluoroacetaldehyde	cf3cho
1177	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1178	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1179	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1180	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1181	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
1182	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1183	CF₃COOH	trifluoroacetic acid	cf3cooh
1184	C₄H₃ClO	Furan, 2-chloro	fur2cl
1185	C₄H₃ClO	Furan,3-chloro	fur3cl
1186	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1187	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1188	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1189	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1190	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1191	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1192	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1193	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1194	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1195	C₄H₈O₂	Butanoic acid	bua
1196	C₆H₅CH₂	benzyl radical	benzyl
1197	C₆H₅CH₃	toluene	toluene
1198	C₇H₈	cycloheptatriene	cht
1199	C₇H₈	Norbornadiene	norbor
1200	C₇H₈	Quadricyclane	qucy
1201	C₇H₁₂	Norbornane	nor
1202	C₇H₁₄	cycloheptane	c7h14
1203	C₇H₁₆	2-methylhexane	2mhex
1204	C₇H₁₆	3-methylhexane	hex3m
1205	C₇H₁₆	heptane	heptane
1206	CH(CN)₃	tricyanomethane	mecn3
1207	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1208	C₆H₇N	2-Methylpyridine	mp
1209	C₆H₅NH₂	aniline	aniline
1210	C₆H₁₃N	2-Methylpiperidine	pip2m
1211	C₆H₁₃N	cyclohexanamine	cham
1212	C₆H₁₅N	triethylamine	tea
1213	N₂O₅	Dinitrogen pentoxide	n2o5
1214	C₄H₂O₃	Maleic Anhydride	malan
1215	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1216	C₅H₄O₂	furfural	furfural
1217	C₆H₅O	phenoxy radical	phenoxy
1218	C₅H₅NO	2(1H)-Pyridinone	c72762006
1219	C₅H₅NO	2(3H)-Pyridinone	c9000048
1220	C₅H₅NO	2(5H)-Pyridinone	c9000037
1221	C₅H₅NO	2-Pyridinol	c109104
1222	C₅H₅NO	3(2H)-Pyridinone	c9000004
1223	C₅H₅NO	3(4H)-Pyridinone	c9000026
1224	C₅H₅NO	3(6H)-Pyridinone	c9000015
1225	C₅H₅NO	3-Pyridinol	c109002
1226	C₅H₅NO	4(1H)-Pryidinone	c9000060
1227	C₅H₅NO	4(3H)-Pryidinone	c9000059
1228	C₅H₅NO	4-Pyridinol	c626642
1229	C₆H₅OH	phenol	phenol
1230	C₆H₆O	2,4-Cyclohexadienone	c24599573
1231	C₆H₆O	2,5-Cyclohexadienone	c5664335
1232	C₆H₅SH	Benzenethiol	phsh
1233	HO₂CCHNH₂CH₂OH	Serine	serine
1234	C₅H₈O₂	Acetylacetone	acac
1235	C₄H₈O₂S	Sulfolane	sulfolane
1236	C₇H₁₀	Norbornene	norbornene
1237	CH(C₂H₃)₃	trivinyl methane	tvm
1238	C₆H₁₀O	cyclohexanone	chexo
1239	C₆H₁₂O	hexanal	c6h12o
1240	C₆H₁₂O	Oxepane	oxepane
1241	C₃H₇OC₃H₇	di-n-propyl ether	propr
1242	CF₃COO^-	trifluoro acetate anion	cf3coo-
1243	CF₃COF	trifluoroacetyl fluoride	cf3cof
1244	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1245	PF₆	Hexafluorophosphate neutral	pf6
1246	PF₆^-	Hexafluorophosphate ion	pf6-
1247	CF₃CHF₂	pentafluoroethane	cf3chf2
1248	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1249	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1250	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1251	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1252	C₆H₅F	Fluorobenzene	bzf
1253	C₆H₅Cl	chlorobenzene	bzcl
1254	C₆H₅Br	bromobenzene	bzbr
1255	C₈H₆	Calicene	calicene
1256	C₆H₅CCH	phenylacetylene	phac
1257	C₈H₆	benzocyclobutadiene	bcbd
1258	C₈H₆	Pentalene	pentalene
1259	C₆H₅CHCH₂	Styrene	styrene
1260	C₈H₈	cubane	cubane
1261	C₈H₈	cyclooctatetraene	cot
1262	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1263	CH₃C₆H₄CH₃	meta-xylene	mxylene
1264	CH₃C₆H₄CH₃	paraxylene	pxylene
1265	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1266	C₈H₁₆	cyclooctane	cyclooct
1267	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1268	C₈H₁₈	Octane	c8h18
1269	C₆H₅CN	phenyl cyanide	phcn
1270	C₆H₁₂N₂	Triethylenediamine	ted
1271	C₄O₄^--	squarate dianion	c4o4--
1272	S₈	Octasulfur	s8
1273	C₆H₄O₂	parabenzoquinone	pbq
1274	C₄H₄N₂O₂	Uracil	uracil
1275	C₆H₅CHO	benzaldehyde	benzal
1276	C₆H₅OCH₃	Anisole	anisole
1277	C₅H₉NO₂	Proline	proline
1278	C₆H₁₂O₂	Methyl pivalate	c598981
1279	C₆H₁₂O₂	Hexanoic acid	hexa
1280	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1281	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1282	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1283	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1284	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1285	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1286	C₂F₆	hexafluoroethane	c2f6
1287	IF₇	Iodine heptafluoride	if7
1288	C₆H₄F₂	metadifluorobenzene	mdfb
1289	C₆H₄F₂	orthodifluorobenzene	odfb
1290	C₆H₄F₂	1,4-difluorobenzene	pdfb
1291	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1292	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1293	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1294	C₉H₈	Indene	indene
1295	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1296	C₉H₁₂	n-propyl benzene	prbz
1297	C₉H₂₀	Nonane	nonane
1298	C₅H₄N₄	purine	purine
1299	C₈H₇N	Indole	indole
1300	C₃H₃N₃O₃	cyanuric acid	cyanuric
1301	C₆H₅NO₂	Nitrobenzene	c6h5no2
1302	C₆H₅COOH	benzoic acid	benzo
1303	CH₃COC₆H₅	acetophenone	acph
1304	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1305	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1306	C₈H₁₈O	1-Octanol	octanol
1307	C₁₀H₈	Azulene	azu
1308	C₁₀H₁₀	bullvalene	bullv
1309	C₁₀H₁₆	adamantane	adamantane
1310	C₆N₄	Tetracyanoethylene	tcne
1311	C₆N₄^-	tetracyanoethylene anion	tcne-
1312	C₁₀H₂₂	Decane	decane
1313	C₄F₆	perfluorobutadiene	c4f6
1314	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1315	C₃F₈	perfluoropropane	c3f8
1316	Fe(CO)₅	Iron pentacarbonyl	ipc
1317	Fe(C₅H₅)₂	ferrocene	fecp2
1318	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1319	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1320	C₁₂H₈	Acenaphthylene	acenaph
1321	C₁₂H₈	biphenylene	biph
1322	C₁₂H₁₀	biphenyl	biphenyl
1323	C₁₂H₁₀	Heptalene	heptalene
1324	C₆H₁₂O₆	Inositol	inositol
1325	C₆F₆	hexafluorobenzene	c6f6
1326	S₂F₁₀	disulphur decafluoride	s2f10
1327	C₁₃H₁₀	Fluorene	fluorene
1328	C₁₄H₁₀	Anthracene	anth
1329	C₁₄H₁₀	Phenanthrene	phenanthrene
1330	C₁₄H₁₄	Bibenzyl	bibenzyl
1331	C₁₂H₁₀N₂	azobenzene	azobenzene
1332	C₆H₅COC₆H₅	benzophenone	benzophenone
1333	C₁₆H₁₀	Pyrene	pyrene
1334	C₁₈H₁₂	Tetracene	tetracene
1335	C₁₉H₁₆	Triphenylmethane	tpm
1336	C₂₄H₁₂	Coronene	coronene
1337	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