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

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

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	Be	Beryllium atom	¹S	K_h
21	Be⁺	Beryllium atom cation	²S	K_h
22	Mg	Magnesium atom	¹S	K_h
23	Mg⁺	Magnesium atom cation	²S	K_h
24	BeH	beryllium monohydride	²Σ	C_∞v
25	MgH	magnesium monohydride	²Σ	C_∞v
26	CaH	Calcium monohydride	²Σ	C_∞v
27	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
28	TiH	Titanium monohydride	⁴Φ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
35	B	Boron atom	²P	K_h
36	B	Boron atom	⁴P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al	Aluminum atom	²P	K_h
39	Al^-	Aluminum atom anion	³P	K_h
40	Al⁺	Aluminum atom cation	¹S	K_h
41	Sc	Scandium atom	²D	K_h
42	Sc⁺	Scandium cation	³D	K_h
43	Ga	Gallium atom	²P
44	Ga^-	Gallium atom anion	³P	O_h
45	Ga⁺	Gallium atom cation	¹S
46	BH	Boron monohydride	¹Σ	C_∞v
47	BH	Boron monohydride	³Π	C_∞v
48	BH^-	boron monohydride anion	⁴Σ	C_∞v
49	ScH	Scandium monohydride	¹Σ	C_∞v
50	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
51	GaH	Gallium monohydride	¹Σ	C_∞v
52	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
53	BH₂^-	boron dihydride anion	³B₁	C_2v
54	BH₂^-	boron dihydride anion	¹A₁	C_2v
55	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
56	BH₃	boron trihydride	¹A₁^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃	aluminum trihydride	¹A₁^'	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	ScH₃	Scandium trihydride	¹A₁^'	D_3h
62	ScH₃	Scandium trihydride	¹A₁	C_3v
63	GaH₃	Gallium trihydride	¹A₁^'	D_3h
64	BH₄	borohydride	²B₂	C_2v
65	BH₄^-	borohydride anion	¹A₁	T_d
66	C	Carbon atom	³P₀	K_h
67	C	Carbon atom	³P₁	K_h
68	C^-	Carbon atom anion	²D	K_h
69	C⁺	Carbon atom cation	²P	K_h
70	Si	Silicon atom	³P	K_h
71	Si	Silicon atom	¹S	K_h
72	Si^-	Silicon atom anion	⁴S	K_h
73	Si⁺	Silicon atom cation	²P	K_h
74	Ge^-	Germanium anion	⁴S	K_h
75	Ge⁺	Germanium cation	²P	K_h
76	SiH	Silylidyne	²Π	C_∞v
77	SiH^-	silicon monohydride anion	³Σ	C_∞v
78	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
79	GeH	germylidene	²Π	C_∞v
80	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
81	CH₂	Methylene	³B₁	C_2v
82	CH₂	Methylene	³Σ_G	D_∞h
83	CH₂	Methylene	¹A₁	C_2v
84	CH₂^-	methylene anion	²B₁	C_2v
85	CH₂⁺	methylene cation	²A₁	C_2v
86	CH₂⁺	methylene cation	²Π	D_∞h
87	SiH₂	silicon dihydride	³B₁	C_2v
88	GeH₂	germylene	¹A₁	C_2v
89	GeH₂^-	germylene anion	²B₁	C_2v
90	CH₃	Methyl radical	²A₁	D_3h
91	CH₃^-	methyl anion	¹A₁	C_3v
92	CH₃⁺	methyl cation	¹A₁^'	D_3h
93	SiH₃	Silyl radical	²A₁	C_3v
94	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
95	GeH₃⁺	germyl cation	¹A₁^'	D_3h
96	CD₄	methane-d4	¹A₁	T_d
97	CH₂D₂	methane-d2	¹A₁	C_2v
98	CH₃D	methane-d	¹A₁	C_3v
99	CH₄	Methane	¹A₁	T_d
100	CH₄^-	Methane anion	²A₁	T_d
101	CH₄^-	Methane anion	²A₁	C_3v
102	CHD₃	methane-d3	¹A₁	C_3v
103	SiH₂D₂	silane-d2
104	SiH₄	Silane	¹A₁	T_d
105	GeH₄	Germane	¹A₁	T_d
106	SiH₅⁺	Silane, protonated
107	N	Nitrogen atom	⁴S	K_h
108	N	Nitrogen atom	²D	K_h
109	N⁺	Nitrogen atom cation	³P	K_h
110	P	Phosphorus atom	⁴S	K_h
111	V	Vanadium atom	⁴F	K_h
112	V⁺	Vanadium atom cation	⁵D	K_h
113	As	Arsenic atomic	⁴S	K_h
114	As^-	Arsenic anion	³P	K_h
115	As⁺	Arsenic cation	³P	K_h
116	PH	phosphorus monohydride	³Σ^-	C_∞v
117	AsH	Arsenic monohydride	¹Σ	C_∞v
118	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
119	NH₂	Amino radical	²B₁	C_2v
120	NH₂⁺	Amino cation	³B₁	C_2v
121	NH₂⁺	Amino cation	¹A₁	C_2v
122	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
123	NH₃	Ammonia	¹A₁	C_3v
124	NH₃^-	Ammonia anion	²A₁	C_3v
125	NH₃⁺	ammonia cation	²A₂^"	D_3h
126	PH₃	Phosphine	¹A₁	C_3v
127	PH₃⁺	Phosphine cation	²A₁	C_3v
128	AsH₃	Arsine	¹A₁	C_3v
129	NH₄	Ammonium radical
130	NH₄⁺	ammonium cation	¹A₁	T_d
131	PH₄	Phosphoranyl radical
132	PH₄⁺	phosphonium cation
133	O	Oxygen atom	³S	K_h
134	O⁺	Oxygen atom cation	⁴S	K_h
135	S	Sulfur atom	³P	K_h
136	S	Sulfur atom
137	S^-	Sulfur atom anion	²P	K_h
138	S⁺	Sulfur atom cation	⁴S	K_h
139	Se	Selenium atom	³P	K_h
140	Se^-	Selenium atom anion	²P	K_h
141	Se⁺	Selenium atom cation	⁴S	K_h
142	OH	Hydroxyl radical	²Π	C_∞v
143	OH^-	hydroxide anion	¹Σ	C_∞v
144	OH⁺	hydoxyl cation	³Σ	C_∞v
145	HS	Mercapto radical	²Π	C_∞v
146	HS^-	mercapto anion	¹Σ	C_∞v
147	HS⁺	sulfur monohydride cation	³Σ	C_∞v
148	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
149	HSe	Selenium monohydride	²Π	C_∞v
150	HSe^-	selenium monohydride anion	¹Σ	C_∞v
151	HSe⁺	selenium monohydride cation	³Σ	C_∞v
152	H₂O	Water	¹A₁	C_2v
153	H₂O^-	water anion	²A₁	C_2v
154	H₂O^-	water anion	²A^'	C_s
155	H₂O⁺	water cation	²B₁	C_2v
156	HDO	Water-d1	¹A₁	C_2v
157	H₂S	Hydrogen sulfide	¹A₁	C_2v
158	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
159	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
160	H₂Se	Hydrogen selenide	¹A₁	C_2v
161	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
162	H₃O⁺	hydronium cation	¹A₁	C_3v
163	H₃S⁺	Sulfonium cation	¹A₁	C_3v
164	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
165	F	Fluorine atom	²P	K_h
166	F^-	Fluorine atom anion	¹S	K_h
167	F⁺	Fluorine atom cation	³S	K_h
168	F⁺	Fluorine atom cation	¹D	K_h
169	Cl	Chlorine atom	²P	K_h
170	Cl^-	Chlorine atom anion	¹S	K_h
171	Cl⁺	Chlorine atom cation	³P	K_h
172	Cl⁺	Chlorine atom cation	¹D	K_h
173	Br	Bromine atom	²P	K_h
174	Br^-	Bromine atom anion	¹S	K_h
175	Br⁺	Bromine atom cation	³P	K_h
176	HF	Hydrogen fluoride	¹Σ	C_∞v
177	HCl	Hydrogen chloride	¹Σ	C_∞v
178	HCl⁺	hydrogen chloride cation	²Π	C_∞v
179	HBr	hydrogen bromide	¹Σ	C_∞v
180	HBr^-	hydrogen bromide anion	²Σ	C_∞v
181	HBr⁺	hydrogen bromide cation	²Π	C_∞v
182	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
183	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
184	Ne	Neon atom	¹S	K_h
185	Ne	Neon atom
186	Ne⁺	Neon atom cation	²P	K_h
187	Ar	Argon atom	¹S	K_h
188	Kr	Krypton atom	¹S	K_h
189	Kr⁺	Krypton cation	²P	K_h
190	HeLi⁺	Helium Lithium cation
191	NeH	neon hydrogen	²Σ	C_∞v
192	ArH⁺	Argon hydride cation	¹Σ	C_∞v
193	KrH⁺	Protonated Krypton	¹Σ	C_∞v
194	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
195	Li₂	Lithium diatomic	¹Σ_g	D_∞v
196	Na₂	Sodium diatomic	¹Σ_g	D_∞h
197	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
198	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
199	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
200	Be₂	Beryllium diatomic	³Π_g	D_∞h
201	BeMg	Beryllium Magnesium	¹Σ	C_∞v
202	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
203	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
204	LiB	Lithium boride	³Π	C_∞v
205	LiAl	Lithium Aluminum
206	NaAl	Sodium aluminum	¹Σ	C_∞v
207	BeB	Beryllium monoboride	²Π	C_∞v
208	B₂	Boron diatomic	³Σ_g	D_∞h
209	B₂	Boron diatomic	¹Σ_g	D_∞h
210	B₂	Boron diatomic	⁵Σ_u	D_∞h
211	B₂⁺	Boron diatomic cation	²Π	D_∞h
212	BAl	Boron Aluminum	³Σ	C_∞v
213	BGa	Boron Gallium	³Σ	C_∞v
214	AlGa	Aluminum Gallium	³Σ	C_∞v
215	AlGa	Aluminum Gallium	¹Σ	C_∞v
216	Ga₂	Gallium diatomic	³P_iu
217	HBBH	Diborane(2)	³Σ_G	D_∞h
218	LiBH₄	Lithium borohydride	¹A₁	C_3v
219	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
220	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
221	B₂H₆	Diborane	¹A_g	D_2h
222	B₂H₆⁺	Diborane cation
223	Al₂H₆	dialane	¹A_G	D_2h
224	Ga₂H₆	digallane	¹A_G	D_2h
225	LiC	Lithium Carbide	⁴Σ	C_∞v
226	BeC	Beryllium Carbide	³Σ^-	C_∞v
227	BeC	Beryllium Carbide
228	CaC	Calcium monocarbide
229	BC	boron monocarbide	⁴Σ^-	C_∞v
230	AlC	Aluminum carbide	⁴Σ	C_∞v
231	BSi	Boron silicide	⁴Σ	C_∞v
232	BSi	Boron silicide	²Σ	C_∞v
233	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
234	C₂	Carbon diatomic	³Σ_g^-
235	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
236	SiC	silicon monocarbide	³Σ	C_∞v
237	SiC	silicon monocarbide	¹Σ	C_∞v
238	SiGe	Silicon Germanium
239	C₂H	Ethynyl radical	²Σ	C_∞v
240	C₂H^-	Ethynyl anion	¹Σ	C_∞v
241	C₂H₂	Acetylene	¹Σ_g	D_∞h
242	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
243	C₂H₂⁺	acetylene cation
244	CCH₂	vinylidene	³B₂	C_2v
245	H₂CC^-	vinylidene anion
246	HCCH^-	acetylene anion
247	HCCH^-	acetylene anion
248	CH₃Li	methyl lithium	¹A₁	C_3v
249	CH₂BH	methyleneborane	¹A₁	C_2v
250	C₂H₃	vinyl	²A^'	C_s
251	C₂H₃^-	vinyl anion	¹A^'	C_s
252	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
253	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
254	C₂H₄	Ethylene	¹A_g	D_2h
255	C₂H₄^-	Ethylene anion	²A_g	C_2h
256	C₂H₄⁺	Ethylene cation	²B₃	D₂
257	Si₂H₄	Disilene
258	CH₃BH₂	methylborane	¹A^'	C_s
259	C₂H₅	Ethyl radical	²A^'	C_s
260	C₂H₅^-	Ethyl anion	¹A^'	C_s
261	C₂H₆	Ethane	¹A_1g	D_3d
262	C₂H₆	Ethane	¹A₁^'	D_3h
263	Si₂H₆	disilane	¹E_u	D_3d
264	LiP	Lithium monophosphide
265	LiP	Lithium monophosphide
266	BeN	Beryllium mononitride	⁴Σ	C_∞v
267	BeN	Beryllium mononitride	²Π	C_∞v
268	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
269	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
270	MgN	Magnesium Nitride
271	MgN	Magnesium Nitride
272	BP	Boron monophosphide	³Π	C_∞v
273	BP	Boron monophosphide	¹Σ	C_∞v
274	AlP	Aluminum monophosphide	³Σ	C_∞v
275	AlP	Aluminum monophosphide	³Π	C_∞v
276	AlP	Aluminum monophosphide	¹Σ	C_∞v
277	GaN	Gallium mononitride	³Π	C_∞v
278	GaN	Gallium mononitride	¹Σ	C_∞v
279	GaP	Gallium monophosphide	³Σ	C_∞v
280	GaP	Gallium monophosphide	¹Σ	C_∞v
281	GaAs	Gallium arsenide	³Π
282	GaAs	Gallium arsenide	¹Σ
283	BN	boron nitride	³Π	C_∞v
284	BN	boron nitride	¹Σ	C_∞v
285	CN	Cyano radical	²Σ	C_∞v
286	CN^-	cyanide anion	¹Σ	C_∞v
287	SiP	Silicon monophosphide	²Π	C_∞v
288	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
289	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
290	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
291	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
292	AsN	Arsenic mononitride	¹Σ	C_∞v
293	AsP	Arsenic monophosphide	¹Σ	C_∞v
294	HCN	Hydrogen cyanide	¹Σ	C_∞v
295	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
296	HNC⁺	hydrogen isocyanide cation
297	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
298	LiNH₂	lithium amide
299	HBNH	Boranimine	¹Σ	C_∞v
300	CNH₂	Aminomethylidyne radical	²B₂	C_2v
301	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
302	HCNH	methyleneazane	²A^'	CS cis
303	HCNH	methyleneazane	²A^'	CS trans
304	N₂H₂	(E)-diazene	¹A_g	C_2h
305	N₂H₂	(Z)-Diazene	¹A₁	C_2v
306	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
307	CH₂NH	Methanimine	¹A^'	C_s
308	CH₂NH⁺	Methanimine cation
309	CHNH₂	aminomethylene
310	CHNH₂⁺	Aminocarbene cation
311	CH₂PH	Phosphaethene	¹A^'	C_s
312	BH₂NH₂	Boranamine
313	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
314	N₂H₄	Hydrazine	¹A	C₂
315	N₂H₄⁺	hydrazine cation	²A_G	C_2h
316	CH₃NH₂	methyl amine	¹A^'	C_s
317	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
318	SiH₃NH₂	Silane, amino
319	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
320	BH₃PH₃	borane phosphine
321	BH₃NH₃	borane ammonia	¹A₁	C_3v
322	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
323	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
324	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
325	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
326	N₂H₇⁺	ammonia ammonium dimer
327	LiO	lithium oxide	²Σ	C_∞v
328	LiS	Lithium monosulfide	²Π	C_∞v
329	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
330	NaO	sodium monoxide	²Σ	C_∞v
331	NaS	Sodium sulfide	²Π	C_∞v
332	BeO	beryllium oxide	¹Σ	C_∞v
333	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
334	CaO	Calcium monoxide	¹Σ	C_∞v
335	CaS	Calcium sulfide	¹Σ	C_∞v
336	BO	boron monoxide	²Σ	C_∞v
337	ScO	Scandium monoxide	²Σ	C_∞v
338	GaO	Gallium monoxide	²Σ	C_∞v
339	CO	Carbon monoxide	¹Σ	C_∞v
340	CO^-	carbon monoxide anion	²Π	C_∞v
341	CO⁺	carbon monoxide cation	²Σ	C_∞v
342	TiO	Titanium monoxide	³Δ	C_∞v
343	GeO	Germanium monoxide	¹Σ	C_∞v
344	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
345	GeS	Germanium monosulfide	¹Σ	C_∞v
346	SiSe	Silicon Monoselenide
347	SiSe⁺	Silicon Monoselenide cation
348	NO	Nitric oxide	²Π	C_∞v
349	NO^-	nitric oxide anion	³Σ	C_∞v
350	NO⁺	nitric oxide cation	¹Σ	C_∞v
351	NS	Mononitrogen monosulfide	²Π	C_∞v
352	NS^-	nitrogen sulfide anion	³Σ	C_∞v
353	PO	Phosphorus monoxide	²Π	C_∞v
354	PS	phosphorus sulfide	²Σ	C_∞v
355	VO	Vanadium monoxide	⁴Σ^-
356	NSe	Nitrogen monoselenide	²Π	C_∞v
357	AsS	Arsenic monosulfide	²Π	C_∞v
358	PSe	Phosphorus monoselenide	²Π	C_∞v
359	AsSe	Arsenic monoselenide	²Π	C_∞v
360	O₂	Oxygen diatomic	³Σ_g	D_∞h
361	O₂	Oxygen diatomic	¹Δ_g	D_∞h
362	O₂^-	oxygen diatomic anion	²Π	D_∞h
363	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
364	SO	Sulfur monoxide	³Σ	C_∞v
365	SO⁺	sulfur monoxide cation	²Π	C_∞v
366	S₂	Sulfur diatomic	³Σ_g	D_∞h
367	SeO	Selenium monoxide	³Σ	C_∞v
368	LiOH	lithium hydroxide	¹Σ	C_∞v
369	BeOH	beryllium monohydroxide	²A^'	C_s
370	BeOH	beryllium monohydroxide	²Σ	C_∞v
371	HBO	Boron hydride oxide	¹Σ	C_∞v
372	COH	Hydroxymethylidyne
373	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
374	HCO^-	formyl anion	¹A^'	C_s
375	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
376	NOH	Hydroxyimidogen	³A^"	C_s
377	NOH⁺	O-protonated nitric oxide	²A^'	C_s
378	HO₂	Hydroperoxy radical	²A^"	C_s
379	HO₂⁺	Hydroperoxy cation	³A^"	C_s
380	HSO⁺	Sulfur Monoxide, S-protonated
381	SOH	Sulfur Hydroxide
382	SOH⁺	Sulfur Monoxide, protonated
383	HS₂	Thiosulfeno radical	²A^"	C_s
384	H₂CO	Formaldehyde	¹A₁	C_2v
385	H₂CO^-	formaldehyde anion	²A^'	C_s
386	H₂CO^-	formaldehyde anion
387	H₂CO⁺	formaldehyde cation	²B₂	C_2v
388	HOCH	hydroxycarbene	¹A^'	CS trans
389	HOCH	hydroxycarbene	¹A^'	CS cis
390	H₂CS	Thioformaldehyde	¹A₁	C_2v
391	H₂CS^-	thioformaldehyde anion
392	H₂CS^-	thioformaldehyde anion
393	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
394	H₂NO	nitroxide	²B₁	C_2v
395	H₂NO	nitroxide	²A^'	C_s
396	H₂O₂	Hydrogen peroxide	¹A	C₂
397	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
398	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
399	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
400	H₂OO	water oxide
401	HOSH	hydrogen thioperoxide
402	H₂S₂	Disulfane	¹A	C₂
403	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
404	CH₂OH	Hydroxymethyl radical	²A	C₁
405	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
406	CH₃O^-	methoxy anion	¹A₁	C_3v
407	CH₃O⁺	Methoxy cation	³A₁	C_3v
408	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
409	NH₂OH	hydroxylamine	¹A^'	C_s
410	NH₂OH⁺	Hydroxylamine cation
411	NH₃O	Ammonia Oxide	¹A₁	C_3v
412	H₂POH	Phosphinous acid	¹A₁^'	CS trans
413	H₂POH	Phosphinous acid	¹A₁^'	CS cis
414	H₃PO	Phosphine oxide	¹A₁	C_3v
415	NH₂SH	Thiohydroxylamine
416	NH₂SH	Thiohydroxylamine
417	NH₃S	sulfidoazane
418	CH₃OH	Methyl alcohol	¹A^'	C_s
419	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
420	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
421	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
422	CH₃OH⁺	Methyl alcohol cation	²A	C₁
423	CH₃SH	Methanethiol	¹A^'	C_s
424	CH₃SH⁺	Methanethiol cation	²A^"	C_s
425	SiH₃OH	silanol
426	NH₂OH₂⁺	protonated hydroxylamine
427	NH₃OH⁺	N-protonated hydroxylamine
428	H₂OH₂O	water dimer	¹A^'	C_s
429	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
430	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
431	LiF	lithium fluoride	¹Σ	C_∞v
432	LiCl	lithium chloride	¹Σ	C_∞v
433	NaF	sodium fluoride	¹Σ	C_∞v
434	NaF⁺	sodium fluoride cation	²Σ	C_∞v
435	NaCl	Sodium Chloride	¹Σ	C_∞v
436	LiBr	Lithium Bromide	¹Σ	C_∞v
437	LiF⁺	lithium fluoride cation	²Π	C_∞v
438	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
439	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
440	TiCl	Titanium Monochloride	⁴Σ	C_∞v
441	ZnF	Zinc monofluoride	²Σ	C_∞v
442	CaBr	Calcium monobromide
443	BF	Boron monofluoride	¹Σ	C_∞v
444	AlCl	Aluminum monochloride	¹Σ	C_∞v
445	ScF	Scandium monofluoride	¹Σ	C_∞v
446	BBr	Boron monobromide	¹Σ	C_∞v
447	GaF	Gallium monofluoride	¹Σ	C_∞v
448	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
449	AlBr	Aluminum monobromide
450	GaCl	Gallium monochloride	¹Σ_G	C_∞v
451	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
452	CF	Fluoromethylidyne	²Π	C_∞v
453	SiF	silicon monofluoride	²Π	C_∞v
454	SiF^-	silicon monofluoride anion	³Σ	C_∞v
455	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
456	CBr	Carbon monobromide	²Π	C_∞v
457	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
458	GeCl⁺	Germanium monochloride cation
459	SiBr	Silicon monobromide	²Π	C_∞v
460	SiBr⁺	Silicon monobromide cation
461	NCl	nitrogen monochloride	³Σ	C_∞v
462	AsF	Arsenic monofluoride	³Σ	C_∞v
463	AsF	Arsenic monofluoride	¹Δ	C_∞v
464	NBr	nitrogen monobromide	³Σ^-	C_∞v
465	AsCl	Arsenic monochloride	³Σ	C_∞v
466	PBr	Phosphorus monobromide
467	FO	Oxygen monofluoride	²Π	C_∞v
468	SF	Monosulfur monofluoride	²Π	C_∞v
469	SCl	sulfur monochloride	²Π	C_∞v
470	BrO	Bromine monoxide	²Π	C_∞v
471	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
472	SeF	Selenium monofluoride	²Π	C_∞v
473	SeCl	Selenium monochloride	²Π	C_∞v
474	BrCl	Bromine monochloride	¹Σ	C_∞v
475	F₂	Fluorine diatomic	¹Σ_g	D_∞h
476	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
477	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
478	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
479	ClF⁺	clorine monofluoride cation	²Π	C_∞v
480	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
481	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
482	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
483	BrF	Bromine monofluoride	¹Σ	C_∞v
484	Br₂	Bromine diatomic	¹Σ_g	D_∞h
485	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
486	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
487	HCF	Fluoromethylene	¹A^'	C_s
488	HCF	Fluoromethylene	³A^"	C_s
489	HCCl	Chloromethylene	¹A^'	C_s
490	HCCl	Chloromethylene	³A^"	C_s
491	HOCl	hypochlorous acid	¹A^'	C_s
492	HOCl⁺	hypochlorous acid cation
493	HOBr	Hypobromous acid	¹A^'	C_s
494	HOBr⁺	Hypobromous acid cation	²A^"	C_s
495	F₂H⁺	Fluorine, protonated	¹A^'	C_s
496	ClFH⁺	Chlorine fluoride, F-protonated
497	FClH⁺	Chlorine fluoride, Cl-protonated
498	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
499	CH₂Br	bromomethyl radical
500	CH₂F	fluoromethyl radical	²A	C_s
501	CH₂F⁺	fluoromethyl cation
502	CH₂Cl⁺	chloromethyl cation
503	CH₂Cl	chloromethyl radical	²A^'	C_s
504	CH₂Cl	chloromethyl radical	²B₁	C_2v
505	NH₂Cl	chloramine	¹A^'	C_s
506	CH₃F⁺	methyl fluoride cation
507	CD₃F	methylfluoride-d3	¹A₁	C_3v
508	CH₃F	Methyl fluoride	¹A₁	C_3v
509	CD₃Cl	methyl chloride d3	¹A₁	C_3v
510	CH₃Cl	Methyl chloride	¹A₁	C_3v
511	SiH₃Cl	chlorosilane	¹A₁	C₁
512	CH₃Br	methyl bromide	¹A₁	C_3v
513	SiH₃Br	bromosilane	¹A₁	C_3v
514	NH₃Cl⁺	protonated monochloroammonia
515	CH₃ClH⁺	methyl chloride, protonated
516	NH₄Cl	Ammonium chloride
517	LiNe⁺	Lithium Neon cation
518	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
519	Ar₂	Argon diatomic	¹S_g	D_∞h
520	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
521	Li₃	Lithium trimer	²B₂	C_2v
522	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
523	C₃	carbon trimer	¹Σ_g	D_∞h
524	C₃	carbon trimer	¹A₁	C_2v
525	C₃H₃	cyclopropenyl radical	²A^'	C_s
526	C₃H₄	cyclopropene	¹A₁	C_2v
527	CH₃CCH	propyne	¹A^'	C_3v
528	C₃H₅	Allyl radical	²A₂	C_2v
529	C₃H₅	Allyl radical	²A^"	C_s
530	CH₃CHCH	1-propenyl radical	²A^'	C_s
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	ZnCN	Zinc monocyanide	²Σ	C_∞v
546	ZnNC	Zinc isocyanide	²Σ	C_∞v
547	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
548	NCN	Cyanoimidogen	³Σ_g	D_∞h
549	NCN	Cyanoimidogen	¹Σ_g	D_∞h
550	N₃	azide radical	²Π_g	D_∞h
551	N₃⁺	azide cation	³Σ_g	D_∞h
552	N₃⁺	azide cation	³Σ	C_∞v
553	HCCN	cyanomethylene	³A^"	C_s
554	HCCN	cyanomethylene	³Σ	C_∞v
555	HCCN	cyanomethylene
556	HN₃⁺	Hydrazoic acid cation
557	HNCNH	diiminomethane	¹A	C₂
558	NH₂CN	cyanamide	¹A₁	C_2v
559	HNNNH⁺	1,2-Triazadienium
560	CH₃CN	Acetonitrile	¹A₁	C_3v
561	CH₃CN^-	acetonitrile anion	²E	C_3v
562	CH₃CN^-	acetonitrile anion	²A^'	C_s
563	CHNCH₂	2H-Azirine
564	CHNHCH	1H-Azirine
565	H₂CCNH	Ethenimine
566	H₂CNCH	methyleneaminomethylene
567	HCCNH₂	Ethynamine
568	HCNCH₂⁺	2H-Azirine cation
569	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
570	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
571	NH₂CNH⁺	cyanamide, cn protonated
572	NH₃CN⁺	cyanamide, amine protonated
573	CH₂CHNH	vinylazine	²A^"	CS cis
574	CH₂CHNH	vinylazine	²A^"	CS trans
575	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
576	CH₃CHNH	ethanimine	¹A^'	CS NH down
577	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
578	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
579	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
580	CH₃CH₂NH₂	Ethylamine
581	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
582	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
583	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
584	Li₂O	dilithium oxide	¹Σ_g	D_∞h
585	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
586	Li₂S	dilithium sulfide	¹A₁	C_2v
587	Na₂O	disodium monoxide	¹Σ_g	Linear
588	Na₂O	disodium monoxide	¹A₁	C_2v
589	Na₂S	Sodium sulfide
590	Na₂S	Sodium sulfide
591	NaO₂	Sodium superoxide
592	CCO	Dicarbon monoxide	³Σ	C_∞v
593	CCO	Dicarbon monoxide	¹Π	C_∞v
594	NCO	isocyanato radical	²Π	C_∞v
595	N₂O	Nitrous oxide	¹Σ	C_∞v
596	N₂O^-	Nitrous oxide anion	²A^'	C_s
597	NNS	Nitrogen sulfide	¹Σ	C_∞v
598	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
599	CO₂	Carbon dioxide	¹Σ_g	D_∞h
600	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
601	OCS	Carbonyl sulfide	¹Σ	C_∞v
602	CS₂	Carbon disulfide	¹Σ_g	D_∞h
603	TiO₂	Titanium dioxide	¹A₁	C_2v
604	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
605	OCSe	Carbonyl selenide	¹Σ	C_∞v
606	SCSe	Carbon sulfide selenide
607	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
608	CSe₂	Carbon diselenide	¹A₁	D_∞h
609	NO₂	Nitrogen dioxide	²A₁	C_2v
610	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
611	NSO	sulfinyl amidogen
612	SNO	Nitrogen oxide sulfide
613	AsO₂	Aresenic dioxide	²A₁	C_2v
614	O₃	Ozone	¹A₁	C_s
615	SO₂	Sulfur dioxide	¹A₁	C_2v
616	S₃	Sulfur trimer	¹A₁	C_2v
617	S₃	Sulfur trimer
618	S₃⁺	Sulfur trimer cation	²B₂	C_2v
619	SeO₂	Selenium dioxide	¹A₁	C_2v
620	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
621	HCCO	ketenyl radical	²Π	C_∞v
622	HCCO	ketenyl radical	²A^"	C_s
623	HCNO	fulminic acid	¹Σ	C_∞v
624	HCNO	fulminic acid	¹A^'	C_s
625	HNCS	Isothiocyanic acid
626	HNCS	Isothiocyanic acid
627	HSCN	thiocyanic acid	¹A^'	C_s
628	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
629	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
630	HCOO	formate neutral radical	²A^'	C_s
631	HOCO	Hydrocarboxyl radical	¹A^'	cis
632	HOCO	Hydrocarboxyl radical	¹A^'	trans
633	O₃H⁺	protonated ozone	¹A^'	C_s
634	O₃H⁺	protonated ozone
635	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
636	C₂H₂O	Oxirene	¹A₁	C_2v
637	CH₂CO	Ketene	¹A₁	C_2v
638	CH₂CS	Thioketene
639	Be(OH)₂	Beryllium hydroxide
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	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
691	CaBr₂	Calcium dibromide
692	FCO	Carbonyl fluoride	²A^'	C_s
693	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
694	ClCO	carbonyl monochloride	²A^'	C_s
695	BF₂	Boron difluoride radical	²A₁	C_2v
696	FNS	Thionitrosyl fluoride	¹A^'	C_s
697	FSN	Thiazyl fluoride	¹A^'	C_s
698	OPCl	Phosphorus oxychloride
699	CF₂	Difluoromethylene	¹A₁	D_∞h
700	CFCl	chlorofluoromethylene	¹A^'	C_s
701	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
702	GeF₂	Germanium difluoride	¹A₁	C_2v
703	CBr₂	dibromomethylene	¹A₁	C_2v
704	CBr₂	dibromomethylene	³B₁	C_2v
705	OClO^-	Chlorine dioxide anion	¹A^'	C_s
706	ClSO	Sulfur chloride oxide	²A^"	C_s
707	BrOO	Bromine dioxide
708	PF₂	Phosphorus difluoride
709	FClO	chlorosyl fluoride	¹A^'	C_s
710	ClOF	Chlorine hypofluorite	¹A^'	C_s
711	SF₂	sulfur difluoride	¹A₁	C_2v
712	SF₂^-	sulfur difluoride anion	²A^'	C_s
713	SF₂^-	sulfur difluoride anion	²Π	D_∞h
714	SCl₂	Sulfur dichloride	¹A₁	C_2v
715	F₃^-	trifluoride anion	¹Σ_g	D_∞h
716	F₃^-	trifluoride anion	¹Σ	C_∞v
717	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
718	SFCl	Sulfur chloride fluoride
719	HCCCl	Chloroacetylene	¹Σ	C_∞v
720	HCCBr	bromoacetylene	¹Σ	C_∞v
721	HFCO⁺	formyl fluoride cation	²A^'	C_s
722	CHCl₂	dichloromethyl radical	²B₁	C_2v
723	CHCl₂	dichloromethyl radical	²A^'	C_s
724	CHF₂⁺	difluoromethyl cation
725	CHFCl	Chlorofluoromethyl radical
726	CHFCl⁺	Chlorofluoromethyl cation
727	CHCl₂⁺	dichloromethyl cation
728	CHBr₂	dibromomethyl radical
729	NHF₂	difluoramine
730	NHCl₂	dichloroamine
731	SiH₂F₂	difluorosilane
732	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
733	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
734	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
735	CH₂Br₂	dibromomethane	¹A₁	C_2v
736	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
737	CH₃MgBr	Methyl Magnesium Bromide
738	CH₂FOH	fluoromethanol
739	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
740	CHClCH₃	1-chloroethyl radical	²A	C₁
741	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
742	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
743	C₄	Carbon tetramer	³Σ_g	D_∞h
744	C₄	Carbon tetramer
745	C₄H₂	Diacetylene	¹Σ_g	D_∞h
746	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
747	C₄H₄	cyclobutadiene	¹A_g	D_2h
748	C₄H₄	Tetrahedrane
749	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
750	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
751	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
752	C₄H₈	methylcyclopropane	¹A^'	C_s
753	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
754	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
755	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
756	Li₃N	trilithium nitride	¹A^'	D_3h
757	Li₃N	trilithium nitride	¹A₁	C_3v
758	C₂N₂	Cyanogen	¹Σ_g	D_∞h
759	As₄	Arsenic tetramer	¹A₁	T_d
760	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
761	H₂CNCN	cyanamide, methylene
762	HNCCNH	Ethenediimine
763	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
764	CH₃N₃	methyl azide	¹A^'	C_s
765	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
766	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
767	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
768	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
769	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
770	H₂NCHCHNH₂	diaminoethylene
771	CH₇N₃	triaminomethane
772	C₄H₈	cyclobutane	¹A₁	D_2d
773	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
774	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
775	N(SiH₃)₃	trisilylamine
776	(CH₃)₃NH⁺	protonated trimethyl amine
777	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
778	C₃O	Tricarbon monoxide	¹Σ	C_∞v
779	ONNO	NO dimer	¹A_g	trans C2H
780	ONNO	NO dimer	¹A₁	cis C2V
781	S₂N₂	Disulfur dinitride	¹A_G	D_2h
782	CS₃^--	Carbonotrithioate
783	NO₃^-	nitrate anion	¹A₁^'	D_3h
784	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
785	SO₃	Sulfur trioxide	¹A₁^'	D_3h
786	SeO₃	selenium trioxide	¹A₁^'	D_3h
787	S₄	Sulfur tetramer
788	S₄	Sulfur tetramer
789	S₄	Sulfur tetramer
790	NH₂NO₂	nitramide	¹A^'	C_s
791	C₃H₂O	Propadienal
792	C₃H₂O	Propadienal
793	H₂SO₃	Sulfurous acid	¹A^'	C_s
794	CH₃NCO	methylisocyante
795	HOCH₂CN	cyanomethanol
796	CH₃NO₂	Methane, nitro-	¹A^'	C_s
797	NH₂COOH	Carbamic acid	¹A^'	C_s
798	NH₂COOH	Carbamic acid	¹A	C₁
799	H₃AlO₃	Aluminum hydroxide
800	NH₂CONH₂	Urea	¹A	C₂
801	NH₂CONH₂	Urea	¹A^'	C_s
802	NH₂CONH₂	Urea	¹A₁	C_2v
803	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
804	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
805	CH₃COCH₂	Acetonyl radical	²A^"	C_s
806	CH₂C(OH)NH₂	1-amino vinyl alchohol
807	CH₃C(OH)=NH	Ethaninidic acid
808	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
809	HCONHCH₃	N-methylformamide	¹A^'	CS cis
810	CH₃CSNH₂	Ethanethioamide
811	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
812	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
813	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
814	C₃H₅OH	Cyclopropanol	¹A	C₁
815	C₃H₆O	2-Propen-1-ol	¹A	C₁
816	C₃H₆O	Acetone enol	¹A^'	C_s
817	C₃H₆O	Oxetane	¹A₁	C_2v
818	C₃H₆O	Oxetane	¹A^'	C_s
819	CH₃CH₂CHO	Propanal	¹A^'	C_s
820	CH₃COCH₃^-	acetone anion	²A^'	C_s
821	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
822	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
823	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
824	Li₂F₂	Lithium fluoride dimer
825	FNO₂	Nitryl fluoride	¹A₁	C_2v
826	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
827	ClONO	chlorine nitrite	¹A^'	CS cis
828	CF₂O⁺	Carbonic difluoride cation
829	Cl₂CS	Thiophosgene	¹A₁	C_2v
830	BF₃	Borane, trifluoro-	¹A^'	D_3h
831	BF₃⁺	boron trifluoride cation	²B₂	C_2v
832	BF₃⁺	boron trifluoride cation
833	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
834	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
835	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
836	BCl₃⁺	Boron Trichloride cation
837	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
838	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
839	BBr₃	Boron tribromide	¹A₁^'	D_3h
840	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
841	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
842	CF₂Cl	difluorochloromethyl radical
843	SiF₃	Silicon trifluoride radical	²A₁	C_3v
844	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
845	CFCl₂	dichlorofluoromethyl radical
846	CBr₃	tribromomethyl radical
847	ClO₂F	Chloryl fluoride	¹A^'	C_s
848	F₂SO	Thionyl Fluoride	¹A^'	C_s
849	ClOOCl	Dichlorine dioxide	¹A	C₂
850	SSCl₂	Thiothionyl chloride
851	NCl₃	nitrogen trichloride	¹A₁	C_3v
852	AsCl₃	Arsenous trichloride	¹A₁	C_3v
853	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
854	PBr₃	Phosphorus tribromide	¹A₁	C_3v
855	SF₃	Sulfur trifluoride	²A^'	C_s
856	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
857	ClF₃	Chlorine trifluoride	¹A₁	C_2v
858	HClO₃	Chloric Acid	¹A^'	C_s
859	HClO₃	Chloric Acid	¹A	C₁
860	SiHF₃	trifluorosilane
861	CDCl₃	trichloromethane-d	¹A₁	C_3v
862	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
863	CHFClBr	fluorochlorobromomethane	¹A	C₁
864	CHBr₂F	dibromofluoromethane
865	AsF₃H⁺	Arsenic trifluoride, protonated
866	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
867	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
868	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
869	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
870	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
871	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
872	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
873	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
874	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
875	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
876	CH₂BrCH₂Cl	1-bromo-2-chloroethane
877	CH₂CHCH₂F	Allyl Fluoride
878	CH₂FCH₂OH	2-fluoroethanol
879	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
880	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
881	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
882	CH₂FCH₂CH₃	1-Fluoropropane
883	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
884	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
885	B₅H₉	pentaborane9
886	C₅H₄	pentatetraene
887	C₅H₆	Propellane	¹A₁	D_3h
888	C₅H₈	Bicyclo[1.1.1]pentane
889	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
890	CH₂N₄	1H-Tetrazole	¹A^'	C_s
891	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
892	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
893	C₄H₄N	pyrrolide radical	²A₂	C_2v
894	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
895	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
896	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
897	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
898	C₄H₅N	Pyrrole	¹A₁	C_2v
899	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
900	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
901	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
902	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
903	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
904	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
905	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
906	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
907	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
908	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
909	ONONO	Nitrosyl nitrite	¹A₁	C_2v
910	HOONO₂	peroxy nitric acid	¹A	C₁
911	HSO₄^-	bisulfate anion	¹A^'	C_s
912	C₃H₂O₂	Propiolic acid	¹A^'	C_s
913	CHOOCHO	diformyl ether
914	H₂SeO₄	Selenic acid	¹A	C₂
915	C₃H₃NO	Oxazole	¹A^'	C_s
916	C₃H₃NS	Thiazole
917	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
918	C₄H₄Se	selenophene
919	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
920	HOCHCCHOH	allenediol	¹A	C₂
921	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
922	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
923	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
924	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
925	CH₂CHSCHCH₂	Divinyl sulfide
926	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
927	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
928	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
929	C₄H₁₀O	Methyl propyl ether	¹A	C₁
930	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
931	C₄H₉SH	1-Butanethiol
932	BrONO₂	Bromine nitrate	¹A^'	C_s
933	TiF₄	Titanium tetrafluoride	¹A₁	T_d
934	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
935	CBrCl₂F	bromodichlorofluoromethane
936	CBr₂ClF	dibromochlorofluoromethane
937	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
938	CFBr₃	fluorotribromomethane	¹A₁	C_3v
939	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
940	CBr₄	Carbon tetrabromide	¹A₁	T_d
941	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
942	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
943	SeF₄	Selenium tetrafluoride
944	CF₃OH	trifluoromethanol	¹A^'	C_s
945	CH₂ClCCCl	1,3-dichloropropyne
946	CHCl₂CCH	3,3-dichloropropyne
947	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
948	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
949	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
950	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
951	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
952	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
953	C₂H₂N₂O	Furazan
954	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
955	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
956	C₆H₂	hexatriyne	¹Σ_g	D_∞h
957	C₆H₅^-	phenyl anion	¹A₁	C_2v
958	C₆H₆	Prismane
959	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
960	C₆H₆	Benzvalene	¹A₁	C_2v
961	C₆H₆	Dewar Benzene
962	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
963	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
964	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
965	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
966	C₆H₁₀	3-Hexyne	¹A₁	C_2v
967	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
968	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
969	C₆H₁₂	hex-1-ene	¹A^'	C_s
970	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
971	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
972	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
973	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
974	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
975	C₃H₂O₃	vinylene carbonate
976	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
977	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
978	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
979	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
980	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
981	C₅H₆O	2H-Pyran
982	C₅H₆O	Pentadienal
983	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
984	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
985	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
986	C₅H₈O	Cyclopentanone	¹A	C₂
987	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
988	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
989	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
990	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
991	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
992	C₄F₂	difluorobutadiyne
993	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
994	C₂ClF₃	Ethene, chlorotrifluoro-
995	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
996	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
997	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
998	C₂Br₄	tetrabromoethene
999	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1000	SiF₅^-	silicon pentafluoride anion
1001	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1002	SF₅	Sulfur pentafluoride	²A₁	C_4v
1003	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1004	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1005	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1006	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1007	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1008	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1009	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1010	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1011	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1012	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1013	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1014	CH(CN)₃	tricyanomethane
1015	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1016	C₇H₁₀	Norbornene
1017	F₂CCCF₂	tetrafluoroallene
1018	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1019	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1020	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1021	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1022	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1023	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1024	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1025	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1026	C₈H₆	Calicene	¹A₁	C_2v
1027	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1028	S₄N₄	Tetrasulfur tetranitride
1029	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1030	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1031	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1032	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1033	C₆H₄Cl₂	1,4-dichlorobenzene
1034	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1035	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1036	C(CN)₄	tetracyanomethane	¹A₁	T_d
1037	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1038	C₃F₆	hexafluoropropene
1039	C₁₀H₈	Azulene	¹A₁	C_2v
1040	C₁₀H₁₀	bullvalene

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH	Potassium hydride	kh
20	KH⁺	Potassium hydrogen cation	kh+
21	CuH	Copper monohydride	cuh
22	Be^-	Beryllium atom anion	be-
23	Mg^-	Magnesium atom anion	mg-
24	Ca	Calcium atom	ca
25	Ca^-	Calcium atom anion	ca-
26	Ca⁺	Calcium atom cation	ca+
27	Zn	Zinc atom	zn
28	Zn^-	Zinc atom anion	zn-
29	Zn⁺	Zinc atom cation	zn+
30	BeH^-	berylium monohydride anion	beh-
31	BeH⁺	beryllium monohydride cation	beh+
32	MgH^-	magnesium monohydride anion	mgh-
33	MgH⁺	magnesium monohydride cation	mgh+
34	ZnH	Zinc monohydride	znh
35	CaH₂	Calcium Hydride	cah2
36	ZnH₂	Zinc hydride	znh2
37	B^-	Boron atom anion	b-
38	BH^-	boron monohydride anion	bh-
39	BH⁺	boron monohydride cation	bh+
40	AlH	aluminum monohydride	alh
41	AlH^-	aluminum monohydride anion	alh-
42	AlH⁺	aluminum monohydride cation	alh+
43	BH₂	boron dihydride	bh2
44	AlH₂	aluminum dihydride	alh2
45	AlH₂^-	aluminum dihydride anion	alh2-
46	AlH₂⁺	aluminum dihydride cation	alh2+
47	BH₃^-	boron trihydride anion	bh3-
48	AlH₃⁺	aluminum trihydride cation	alh3+
49	AlH₄^-	Aluminum tetrahydride anion	alh4-
50	C^-	Carbon atom anion	c-
51	Ti	Titanium atom	ti
52	Ti^-	Titanium atom anion	ti-
53	Ti⁺	Titanium atom cation	ti+
54	Ge	Germanium atom	ge
55	Sn	Tin atom	sn
56	Sn⁺	Tin cation	sn+
57	CH	Methylidyne	ch
58	CH^-	methylidyne anion	ch-
59	CH⁺	Methylidyne cation	ch+
60	SiH₂	silicon dihydride	sih2
61	SiH₂^-	silicon dihydride anion	sih2-
62	SiH₂⁺	silicon dihydride cation	sih2+
63	SiH₃^-	Silyl anion	sih3-
64	GeH₃	Germyl radical	geh3
65	CH₄⁺	Methane cation	ch4+
66	SiH₄⁺	Silane cation	sih4+
67	SnH₄	Stannane	snh4
68	N^-	Nitrogen atom anion	n-
69	P^-	Phosphorus atom anion	p-
70	P⁺	Phosphorus atom cation	p+
71	Sb	Antimony atom	sb
72	NH	Imidogen	nh
73	NH^-	Imidogen anion	nh-
74	NH⁺	imidogen cation	nh+
75	PH^-	phosphorus monohydride anion	ph-
76	PH⁺	phosphorus monohydride cation	ph+
77	AsH	Arsenic monohydride	ash
78	SbH	Antimony monohydride	sbh
79	ND₂	Amidogen-d2	nd2
80	NH₂^-	amino anion	nh2-
81	PH₂	Phosphino radical	ph2
82	PH₂^-	Phosphino anion	ph2-
83	PH₂⁺	Phosphino cation	ph2+
84	AsH₂	Arsenic dihydride	ash2
85	ND₃	Ammonia-d3	nd3
86	AsH₃⁺	Arsine cation	ash3+
87	SbH₃	Stibine	sbh3
88	AsH₄⁺	Arsonium	ash4+
89	O^-	Oxygen atom anion	o-
90	Cr	Chromium atom	cr
91	Te	Tellurium atom	te
92	Te⁺	Tellurium atom cation	te+
93	DO	Hydroxyl-d	od
94	DS	Mercapto-d	ds
95	CrH	Chromium hydride	crh
96	TeH	Telluryl radical	teh
97	D₂O	Deuterium oxide	d2o
98	D₂S	Hydrogen sulfide-d2	d2s
99	H₂Te	Hydrogen Telluride	h2te
100	Mn	Manganese atom	mn
101	I	Iodine atom	iodine
102	I^-	Iodine atom anion	iodine-
103	I⁺	Iodine atom cation	iodine+
104	DF	Hydrofluoric acid-d	df
105	HF^-	hydrogen fluoride anion	hf-
106	HF⁺	hydrogen fluoride cation	hf+
107	DCl	Hydrochloric acid-d	dcl
108	HCl^-	hydrogen chloride anion	hcl-
109	HI	Hydrogen iodide	hi
110	HI⁺	Hydrogen iodide cation	hi+
111	H₂F⁺	dihydrogen fluoride cation	h2f+
112	H₂I⁺	Iodonium	h2i+
113	Ne^-	Neon atom anion	ne-
114	Ar^-	Argon atom anion	ar-
115	Ar⁺	Argon atom cation	ar+
116	Fe	Iron atom	fe
117	Xe	Xenon atom	xe
118	NeH⁺	neon hydrogen cation	neh+
119	XeH⁺	Xenon, protonated	xeh+
120	Co	Cobalt atom	cobalt
121	Ni	Nickel atom	ni
122	Li₂^-	lithium diatomic anion	li2-
123	Li₂⁺	lithium diatomic cation	li2+
124	NaLi	lithium sodium	lina
125	NaLi^-	lithium sodium anion	lina-
126	NaLi⁺	lithium sodium cation	lina+
127	LiK	Lithium Potassium	lik
128	NaK	Sodium Potassium	nak
129	NaK⁺	Sodium Potassium diatomic cation	nak+
130	K₂	Potassium diatomic	k2
131	Cu₂	Copper diatomic	cu2
132	LiBe	Lithium Beryllium	libe
133	LiMg	Lithium magnesium	limg
134	NaBe	Sodium Beryllium	nabe
135	NaMg	Sodium Magnesium	namg
136	Be₂^-	Beryllium diatomic anion	be2-
137	Be₂⁺	Beryllium diatomic cation	be2+
138	Mg₂^-	magnesium diatomic anion	mg2-
139	Mg₂⁺	magnesium diatomic cation	mg2+
140	B₂^-	Boron diatomic anion	b2-
141	Al₂	Aluminum diatomic	al2
142	Al₂^-	aluminum diatomic anion	al2-
143	Al₂⁺	aluminum diatomic cation	al2+
144	BC^-	boron monocarbide anion	bc-
145	BC⁺	boron monocarbide cation	bc+
146	C₂^-	carbon diatomic anion	c2-
147	SiC^-	silicon monocarbide anion	sic-
148	SiC⁺	silicon monocarbide cation	sic+
149	Si₂	Silicon diatomic	si2
150	Si₂^-	silcon diatomic anion	si2-
151	Si₂⁺	silcon diatomic cation	si2+
152	GeC	Germanium monocarbide	gec
153	Ge₂	Germanium diatomic	ge2
154	C₂H⁺	Ethynyl cation	c2h+
155	ZnCH₂	Zinc methylene	znch2
156	CCH₂	vinylidene	vinylidene
157	Si₂H₂	disilyne	si2h2
158	CuCH₃	monomethyl copper	cuch3
159	ZnCH₃	Zinc monomethyl	znch3
160	CH₃CH	methylmethylene	ch3ch
161	CH₂SiH₂	silaethylene	ch2sih2
162	C₂H₅⁺	Ethyl cation	c2h5+
163	C₂H₆⁺	ethane cation	c2h6+
164	CH₃SiH₃	methyl silane	ch3sih3
165	GeH₃CH₃	methyl germane	geh3ch3
166	C₂H₇⁺	Ethane, protonated	c2h7+
167	LiN	Lithium Nitride	lin
168	LiN⁺	Lithium Nitride cation	lin+
169	BeN^-	Beryllium mononitride anion	ben-
170	BN^-	boron nitride anion	bn-
171	AlN^-	aluminum mononitride anion	aln-
172	AlN⁺	aluminum mononitride cation	aln+
173	BN⁺	boron nitride cation	bn+
174	AlN	Aluminum nitride	aln
175	CN⁺	Cyano cation	cn+
176	CP	Carbon monophosphide	cp
177	CP^-	carbon monophosphide anion	cp-
178	CP⁺	carbon monophosphide cation	cp+
179	SiN	Silicon nitride	sin
180	SiN^-	silicon mononitride anion	sin-
181	SiN⁺	silicon mononitride cation	sin+
182	SiP^-	Silicon monophosphide anion	sip-
183	SiP⁺	Silicon monophosphide cation	sip+
184	TiN	Titanium mononitride	tin
185	PN	Phosphorus mononitride	pn
186	PN^-	phosphorus nitride anion	pn-
187	PN⁺	phosphorus nitride cation	pn+
188	P₂^-	phosphorus diatomic anion	p2-
189	P₂⁺	phosphorus diatomic cation	p2+
190	SbN	Antimony nitride	sbn
191	As₂	Arsenic diatomic	as2
192	HNB	hydrogen nitrogen boron	hnb
193	HNC	hydrogen isocyanide	hnc
194	HCN^-	Hydrogen cyanide anion	hcn-
195	HCP	Phosphaethyne	hcp
196	HCP⁺	Phosphaethyne cation	hcp+
197	NNH	Dinitrogen monohydride	nnh
198	HPO	Hydrogen phosphorus oxide	hpo
199	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
200	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
201	H₂CN⁺	hydrocyanonium cation	h2cn+
202	HCNH⁺	N-protonated HCN	hcnh+
203	H₂NN	Isodiazene	h2nn
204	P₂H₄	Diphosphine	p2h4
205	CH₃PH₂	Methyl phosphine	ch3ph2
206	CH₃NH₃⁺	protonated methylamine	ch3nh3+
207	LiO^-	lithium oxide anion	lio-
208	LiO⁺	lithium oxide cation	lio+
209	NaO^-	sodium oxide anion	nao-
210	NaO⁺	sodium oxide cation	nao+
211	KO	Potassium monoxide	ko
212	KO⁺	Potassium monoxide cation	ko+
213	CuO	Copper Monoxide	cuo
214	LiSe	Lithium monoselenide	lise
215	BeO^-	Beryllium monoxide anion	beo-
216	BeS	beryllium sulfide	bes
217	MgO	magnesium oxide	mgo
218	MgO^-	magnesium oxide anion	mgo-
219	MgO⁺	magnesium oxide cation	mgo+
220	MgS	magnesium sulfide	mgs
221	MgS^-	magnesium sulfide anion	mgs-
222	MgS⁺	magnesium sulfide cation	mgs+
223	ZnO	zinc monoxide	zno
224	ZnS	Zinc sulfide	zns
225	BeS^-	Beryllium monosulfide anion	bes-
226	BeS⁺	Beryllium monosulfide cation	bes+
227	BO^-	boron monoxide anion	bo-
228	AlO	Aluminum monoxide	alo
229	AlO^-	Aluminum monoxide anion	alo-
230	AlO⁺	aluminum monoxide cation	alo+
231	BS	boron sulfide	bs
232	BS^-	boron monosulfide anion	bs-
233	BS⁺	boron monosulfide cation	bs+
234	AlS	Aluminum sulfide	als
235	AlS^-	aluminum monosulfide anion	als-
236	AlS⁺	aluminum monosulfide cation	als+
237	GaS	Gallium monosulfide	gas
238	BO⁺	boron monoxide cation	bo+
239	CS	carbon monosulfide	cs
240	CS^-	carbon monosulfide anion	cs-
241	CS⁺	carbon monosulfide cation	cs+
242	SiO	Silicon monoxide	sio
243	SiO^-	silicon monoxide anion	sio-
244	SiO⁺	silicon monoxide cation	sio+
245	SiS	silicon monosulfide	sis
246	SiS^-	silicon monosulfide anion	sis-
247	SiS⁺	silicon monosulfide cation	sis+
248	CSe	Carbon monoselenide	cse
249	CSe^-	Carbon monoselenide anion	cse-
250	CSe⁺	Carbon monoselenide cation	cse+
251	GeSe	Germanium monoselenide	gese
252	NS⁺	nitrogen sulfide cation	ns+
253	PO^-	phosphorus monoxide anion	po-
254	PO⁺	phosphorus monoxide cation	po+
255	PS^-	phosphorus monosulfide anion	ps-
256	PS⁺	phosphorus monosulfide cation	ps+
257	AsO	Arsenic monoxide	aso
258	O₂^--	dioxygen dianion	o2--
259	SO^-	sulfur monoxide anion	so-
260	S₂^-	sulfur diatomic anion	s2-
261	S₂⁺	sulfur diatomic cation	s2+
262	SeO^-	selenium monoxide anion	seo-
263	SeO⁺	selenium monoxide cation	seo+
264	SeS	Selenium monosulfide	ses
265	SeS^-	selenium monosulfide anion	ses-
266	SeS⁺	selenium monosulfide cation	ses+
267	TeO	Tellurium monoxide	teo
268	Se₂	Selenium diatomic	se2
269	Se₂^-	selenium diatomic anion	se2-
270	Se₂⁺	selenium diatomic cation	se2+
271	Te₂	Tellurium diatomic	te2
272	NaOH	sodium hydroxide	naoh
273	KOH	Potassium hydroxide	koh
274	MgOH	magnesium hydroxide	mgoh
275	CaOH	Calcium monohydroxide	caoh
276	HBS	hydrogen boron sulfide	hbs
277	HCO	Formyl radical	hco
278	HCO⁺	Formyl cation	hco+
279	HCS	Thioformyl radical	hcs
280	HCS^-	Thioformyl anion	hcs-
281	HCS⁺	Thioformyl cation	hcs+
282	HNO	Nitrosyl hydride	hno
283	HNO^-	Nitrosyl hydride anion	hno-
284	HNS	Sulfur imide	hns
285	HNS^-	Sulfur imide anion	hns-
286	HO₂^-	Hydroperoxy anion	ho2-
287	H₂CSe	Selenoformaldehyde	h2cse
288	H₂Se₂	hydrogen diselenide	h2se2
289	CH₃O	Methoxy radical	ch3o
290	CH₃S	thiomethoxy	ch3s
291	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
292	CH₃SeH	Methane selenol	ch3seh
293	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
294	H₂ONH₃	Water Ammonia Dimer	h2onh3
295	LiCl^-	lithium chloride anion	licl-
296	LiCl⁺	lithium chloride cation	licl+
297	NaF^-	sodium fluoride anion	naf-
298	KF	Potassium Fluoride	kf
299	NaCl^-	sodium chloride anion	nacl-
300	NaCl⁺	sodium chloride cation	nacl+
301	KCl	Potassium Chloride	kcl
302	CuF	Copper monofluoride	cuf
303	LiBr^-	lithium bromide anion	libr-
304	LiBr⁺	lithium bromide cation	libr+
305	CuCl	Copper monochloride	cucl
306	NaBr	Sodium Bromide	nabr
307	NaBr^-	sodium bromide anion	nabr-
308	NaBr⁺	sodium bromide cation	nabr+
309	KBr	Potassium Bromide	kbr
310	LiI	Lithium Iodide	lii
311	NaI	Sodium Iodide	nai
312	KI	Potassium Iodide	ki
313	LiF^-	lithium fluoride anion	lif-
314	BeF	Beryllium monofluoride	bef
315	BeF⁺	Beryllium monofluoride cation	bef+
316	BeCl	beryllium monochloride	becl
317	MgF	Magnesium monofluoride	mgf
318	MgF^-	magnesium fluoride anion	mgf-
319	CaF	Calcium monofluoride	caf
320	MgCl	magnesium monochloride	mgcl
321	MgCl^-	magnesium monochloride anion	mgcl-
322	MgCl⁺	magnesium monochloride cation	mgcl+
323	CaCl	calcium monochloride	cacl
324	ZnF^-	Zinc monofluoride anion	znf-
325	ZnF⁺	Zinc monofluoride cation	znf+
326	ZnCl	Zinc monochloride	zncl
327	BeCl^-	beryllium monochloride anion	becl-
328	BeCl⁺	beryllium monochloride cation	becl+
329	BF^-	Boron monofluoride anion	bf-
330	BF⁺	Boron monofluoride cation	bf+
331	AlF	Aluminum monofluoride	alf
332	AlF^-	Aluminum monofluoride anion	alf-
333	AlF⁺	Aluminum monofluoride cation	alf+
334	BCl	boron monochloride	bcl
335	BCl^-	boron monochloride anion	bcl-
336	BCl⁺	boron monochloride cation	bcl+
337	AlCl^-	aluminum monochloride anion	alcl-
338	AlCl⁺	aluminum monochloride cation	alcl+
339	AlI	Aluminum monoiodide	ali
340	GaBr	Gallium monobromide	gabr
341	CF^-	carbon monofluoride anion	cf-
342	CF⁺	carbon monofluoride cation	cf+
343	CCl	carbon monochloride	ccl
344	CCl^-	carbon monochloride anion	ccl-
345	CCl⁺	carbon monochloride cation	ccl+
346	SiCl	Clorosilylidyne	sicl
347	SiCl^-	silicon monochloride anion	sicl-
348	SiCl⁺	silicon monochloride cation	sicl+
349	GeF	Germanium monofluoride	gef
350	GeCl	Germanium monochloride	gecl
351	NF	nitrogen fluoride	nf
352	NF^-	nitrogen monofluorine anion	nf-
353	NF⁺	nitrogen monofluoirde cation	nf+
354	NCl^-	nitrogen monochloride anion	ncl-
355	NCl⁺	nitrogen monochloride cation	ncl+
356	PF	phosphorus monofluoride	pf
357	PF^-	phosphorus monofluoride anion	pf-
358	PF⁺	phosphorus monofluoride cation	pf+
359	PCl	phosphorus chloride	pcl
360	PCl^-	phosphorus monochloride anion	pcl-
361	PCl⁺	phosphorus monochloride cation	pcl+
362	SbF	Antimony monofluoride	sbf
363	SbCl	Antimony monochloride	sbcl
364	FO^-	flourine oxide anion	fo-
365	FO⁺	fluorine monoxide cation	fo+
366	ClO	Monochlorine monoxide	clo
367	ClO^-	chlorine monoxide anion	clo-
368	ClO⁺	chlorine monoxide cation	clo+
369	SF^-	sulfur monofluoride anion	sf-
370	SF⁺	sulfur monofluoride cation	sf+
371	SCl^-	sulfur monochloride anion	scl-
372	SCl⁺	sulfur monochloride cation	scl+
373	BrO⁺	Bromine monoxide cation	bro+
374	SBr	Sulfur monobromide radical	sbr
375	SBr⁺	Sulfur monobromide cation	sbr+
376	IO	Iodine monoxide	io
377	SeBr	Selenium monobromide	sebr
378	ClF^-	clorine monofluoride anion	clf-
379	BrF^-	bromine fluoride anion	brf-
380	BrF⁺	bromine fluoride cation	brf+
381	BrCl^-	bromine chloride anion	brcl-
382	BrCl⁺	bromine chloride cation	brcl+
383	IF	Iodine monofluoride	if
384	ICl	Iodine monochloride	icl
385	IBr	Iodine monobromide	ibr
386	I₂	Iodine diatomic	i2
387	I₂⁺	Iodine diatomic cation	i2+
388	HSiF	fluorosilylene	hsif
389	HSiCl	Chlorosilylene	hsicl
390	HSiBr	monobromosilylene	hsibr
391	CHBr	bromomethylene	chbr
392	HOF	Hypofluorous acid	hfo
393	DOCl	Hypochlorous acid-d	docl
394	HOI	Hypoiodous acid	hoi
395	FHF	Hydrogen difluoride	fhf
396	FHF^-	Hydrogen difluoride anion	fhf-
397	NH₂F	monofluoroamine	nh2f
398	H₂F₂	Hydrogen fluoride dimer	h2f2
399	CH₃Cl⁺	Methyl chloride cation	ch3cl+
400	SiH₃F	monofluorosilane	sih3f
401	GeH₃F	monofluorogermane	geh3f
402	GeH₃Cl	monochlorogermane	geh3cl
403	CH₃I	methyl iodide	ch3i
404	SiH₃I	Silyl Iodide	sih3i
405	Ne₂	Neon diatomic	ne2
406	C₃⁺	carbon trimer cation	c3+
407	SiC₂	Silicon dicarbide	sic2
408	C₃H₃	Propargyl radical	propargyl
409	C₃H₃^-	Propargyl anion	c3h3-
410	C₃H₃⁺	cyclopropenyl cation	cpr+
411	C₃H₃⁺	Propargyl cation	c3h3+
412	CH₂CCH₂	allene	allene
413	C₃H₅⁺	Allyl cation	allyl+
414	Zn(CH₃)₂	dimethyl zinc	dmz
415	SiH₂(CH₃)₂	dimethylsilane	dms
416	KCN	Potassium cyanide	kcn
417	CuCN	Copper cyanide	cucn
418	AlCN	Aluminum monocyanide	alcn
419	AlNC	Aluminum isocyanide	alnc
420	CNN	Diazocarbene	cnn
421	N₃^-	azide anion	n3-
422	HCNN	diazomethyl radical	hcnn
423	HN₃	hydrogen azide	hn3
424	CH₂N₂	diazirine	ch2n2
425	CH₂NN	diazomethane	ch2nn
426	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
427	CH₃CN⁺	Acetonitrile cation	ch3cn+
428	CH₃NC	methyl isocyanide	ch3nc
429	NHCHNH₂	aminomethanimine	cn2h4
430	C₂H₅N	Aziridine	c2h5n
431	CH₂CHNH₂	aminoethene	aminoethene
432	CH₂NCH₃	N-methylmethanimine	nmm
433	NH₂BHNH₂	diaminoborane	nh2bhnh2
434	CH₃NHCH₃	Dimethylamine	ch3nhch3
435	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
436	Li₂O⁺	dilithium oxide cation	li2o+
437	LiO₂	Lithium dioxide	lio2
438	CNO^-	fulminate	cno-
439	NCO^-	cyanate	nco-
440	SCN	thiocyanato radical	scn
441	SCN^-	thiocyanide anion	scn-
442	BO₂	Boron dioxide	bo2
443	BO₂^-	Boron dioxide anion	bo2-
444	BO₂⁺	Boron dioxide cation	bo2+
445	N₂O⁺	Nitrous oxide cation	n2o+
446	CO₂^-	Carbon dioxide anion	co2-
447	OCS⁺	Carbonyl sulfide cation	cos+
448	SiO₂	silicon dioxide	sio2
449	CS₂^-	Carbon disulfide anion	cs2-
450	CS₂⁺	Carbon disulfide cation	cs2+
451	GeO₂	Germanium dioxide	geo2
452	SCTe	Carbon sulfide Telluride	scte
453	NO₂^-	Nitrogen dioxide anion	no2-
454	PO₂	Phosphorus dioxide	po2
455	PO₂^-	Phosphorus dioxide anion	po2-
456	PO₂⁺	Phosphorus dioxide cation	po2+
457	O₃^-	Ozone anion	o3-
458	O₃⁺	Ozone cation	o3+
459	SO₂^-	Sulfur dioxide anion	so2-
460	SO₂⁺	Sulfur dioxide cation	so2+
461	SSO	Disulfur monoxide	sso
462	S₃^-	Sulfur trimer anion	s3-
463	TeO₂	Tellurium Dioxide	teo2
464	CS₂H⁺	Carbon disulfide, protonated	cs2h+
465	HNCO	Isocyanic acid	hnco
466	HOCN	cyanic acid	hocn
467	HCO₂^-	formate anion	hco2-
468	HNNO	nitrosoazane	hnno
469	HOCO⁺	Hydrocarboxyl cation	hoco+
470	HNO₂	Nitrous acid	hno2
471	HNO₂⁺	nitrous acid cation	hno2+
472	CH₂CO⁺	Ketene cation	ch2co+
473	HCCOH	ethynol	hccoh
474	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
475	CH₂O₂	Dioxirane	diox
476	CH₂CHO	Vinyloxy radical	ch2cho
477	CH₃CO	Acetyl radical	ch3co
478	CH₃CO^-	Acetyl anion	ch3co-
479	CH₃CO⁺	acetyl cation	ch3co+
480	CH₂OOH	CH2OOH radical	ch2ooh
481	CH₃OO	methylperoxy radical	ch3oo
482	CH₃OO^-	methylperoxy anion	ch3oo-
483	CH₃OO⁺	methylperoxy cation	ch3oo+
484	CH₂CHOH	ethenol	ch2choh
485	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
486	CH₃OOH	Methyl peroxide	ch3ooh
487	H₂OH₂CO	water formaldehyde dimer	h2oh2co
488	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
489	CH₃CH₂O	Ethoxy radical	ethoxy
490	CH₃OCH₂	methoxymethyl radical	ch3och2
491	CH₃CH₂OH	Ethanol	etoh
492	CH₃OCH₃	Dimethyl ether	meome
493	CH₃SCH₃	Dimethyl sulfide	mesme
494	CH₃OHH₂O	methanol water dimer	ch3ohh2o
495	H₂OCH₃OH	water methanol dimer	h2och3oh
496	ZnF₂	Zinc difluoride	znf2
497	FCN	Cyanogen fluoride	fcn
498	ClCN	chlorocyanogen	clcn
499	ICN	Cyanogen iodide	icn
500	FBO	Boron monofluoride monoxide	fbo
501	MgCl₂	Magnesium dichloride	mgcl2
502	ZnCl₂	Zinc dichloride	zncl2
503	BeBr₂	Beryllium bromide	bebr2
504	CaF₂	Calcium difluoride	caf2
505	FNO	Nitrosyl fluoride	fno
506	ClNO	Nitrosyl chloride	clno
507	BrNO	Nitrosyl bromide	brno
508	INO	Nitrosyl iodide	ino
509	CF₂^-	Difluoromethylene anion	cf2-
510	CF₂⁺	Difluoromethylene cation	cf2+
511	SiF₂	Silicon difluoride	sif2
512	CCl₂	dichloromethylene	ccl2
513	CCl₂^-	dichloromethylene anion	ccl2-
514	CCl₂⁺	dichloromethylene cation	ccl2+
515	SiCl₂	Dichlorosilylene	sicl2
516	GeCl₂	Germanium dichloride	gecl2
517	FOO	Dioxygen monofluoride radical	foo
518	FOO⁺	Fluorine dioxide cation	foo+
519	ClOO	chloroperoxy radical	cloo
520	ClOO⁺	chloroperoxy cation	cloo+
521	OClO	Chlorine dioxide	oclo
522	OClO⁺	Chlorine dioxide cation	oclo+
523	ClS₂	Sulfur chloride	cls2
524	OBrO	Bromine dioxide radical	obro
525	NF₂	Difluoroamino radical	nf2
526	NF₂⁺	Difluoroamino cation	nf2+
527	PF₂⁺	Phosphorus difluoride cation	pf2+
528	F₂O	Difluorine monoxide	f2o
529	SF₂⁺	sulfur difluoride cation	sf2+
530	Cl₂O	Dichlorine monoxide	cl2o
531	SeF₂	Selenium difluoride	sef2
532	BrOCl	Bromine hypochlorite	brocl
533	SeCl₂	Selenium Dichloride	secl2
534	SBr₂	Sulfur dibromide	sbr2
535	SeBr₂	Selenium dibromide	sebr2
536	BrOBr	Bromine oxide	brobr
537	Br₃^-	tribromide anion	br3-
538	I₃^-	triiodide	i3-
539	HCCF	Fluoroacetylene	hccf
540	HCCF⁺	fluoroacetylene cation	hccf+
541	HFCO	formyl fluoride	hfco
542	COHCl	Formyl chloride	cohcl
543	COHBr	Formyl bromide	cohbr
544	BHF₂	Difluoroborane	bhf2
545	BHCl₂	Borane, dichloro-	bhcl2
546	CHF₂	difluoromethyl radical	chf2
547	HOClO	Chlorous acid	hoclo
548	CH₂F₂	Methane, difluoro-	ch2f2
549	CH₂FCl	fluorochloromethane	ch2fcl
550	CH₂FI	fluoroiodomethane	ch2fi
551	CH₂ClI	chloroiodomethane	ch2cli
552	CH₂BrI	bromoiodomethane	ch2bri
553	CH₂I₂	Diiodomethane	ch2i2
554	CH₂CHF	Ethene, fluoro-	ch2chf
555	CH₂CHF⁺	fluoroethene cation	ch2chf+
556	C₂H₃Cl	Ethene, chloro-	ch2chcl
557	C₂H₃Br	vinyl bromide	c2h3br
558	C₂H₃I	Vinyl iodide	c2h3i
559	CH₃OCl	methyl hypochlorite	ch3ocl
560	C₂H₅F	fluoroethane	c2h5f
561	CH₃CH₂Cl	Ethyl chloride	c2h5cl
562	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
563	C₂H₅Br	Ethyl bromide	etbr
564	C₂H₅I	Ethyl iodide	c2h5i
565	XeF₂	Xenon difluoride	xef2
566	C₄⁺	Carbon tetramer cation	c4+
567	C₂H₃CCH	1-Buten-3-yne	c2h3cch
568	H₂CCCCH₂	Butatriene	h2cccch2
569	C₄H₆	1-Methylcyclopropene	c3100047
570	C₄H₆	Cyclobutene	c822355
571	C₄H₆	Methylenecyclopropane	c6142730
572	CH₂CCHCH₃	1,2-Butadiene	butad12
573	CH₃CCCH₃	2-Butyne	c503173
574	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
575	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
576	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
577	B(CH₃)₃	trimethylborane	bme3
578	Al(CH₃)₃	trimethyl aluminum	tma
579	C(CH₃)₃	Tert-butyl radical	tbutyl
580	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
581	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
582	CH₃CH(CH₃)CH₃	Isobutane	isobutane
583	SiH(CH₃)₃	trimethylsilane	trimsi
584	C₂N₂⁺	Cyanogen cation	c2n2+
585	P₄	Phosphorus tetramer	p4
586	HCCCN	Cyanoacetylene	hcccn
587	C₃H₃N	acrylonitrile	ch2chcn
588	C₂H₅CN	ethyl cyanide	c2h5cn
589	CH₅N₃	Guanidine	guanidine
590	CH₆N₃⁺	guanidinium	ch6n3+
591	C₃H₇N	Cyclopropylamine	cpram
592	C₃H₇N	Azetidine	azet
593	C₂H₈N₂	Ethylenediamine	ethdiam
594	CH₃NHNHCH₃	dimethyl hydrazine	dmh
595	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
596	N(CH₃)₃	Trimethylamine	trimeam
597	As(CH₃)₃	trimethyl arsine	tmas
598	Li₂O₂	dilithium dioxide	li2o2
599	Na₂O₂	disodium dioxide	na2o2
600	K₂O₂	dipotassium dioxide	k2o2
601	B₂O₂	Diboron dioxide	b2o2
602	CO₃	Carbon trioxide	co3
603	CO₃^--	carbonate	co3--
604	NO₃	Nitrogen trioxide	no3
605	SO₃^-	Sulfur trioxide anion	so3-
606	SO₃^--	Sulfate dianion	so3--
607	SO₃⁺	Sulfur trioxide cation	so3+
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	C₂H₃NO	Nitrosoethylene	c2h3no
620	CH₃COO^-	acetate anion	ch3coo-
621	CH₃ONO	Methyl nitrite	ch3ono
622	H₃BO₃	Boric acid	h3bo3
623	H₃CO₃⁺	carbonic acid, protonated	h3co3+
624	C₃H₄O	2-Propyn-1-ol	c107197
625	C₃H₄O	allenol	c9000071
626	C₃H₄O	Cyclopropanone	cpone
627	C₃H₄O	Methylketene	c6004440
628	CH₂CHCHO	Acrolein	c3h4o
629	NH₂CONH₂⁺	Urea cation	urea+
630	NH₂CSNH₂	Thiourea	thiourea
631	C₂H₄O₂	1,3-dioxetane	c2h4o2
632	CH₃COOH	Acetic acid	ch3cooh
633	CH₃OCHO	methyl formate	ch3ocho
634	CHOCH₂OH	hydroxy acetaldehyde	haa
635	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
636	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
637	HCOOHH₂O	Formic acid water dimer	hcoohh2o
638	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
639	CH₃CONH₂	Acetamide	acetamide
640	C₂H₅OO	ethylperoxy radical	c2h5oo
641	C₃H₆O	Propylene oxide	prox
642	CH₃COCH₃	Acetone	acetone
643	C₃H₆S	Thietane	thietane
644	C₃H₆S	Thiirane, methyl-	methiirane
645	C₂H₆O₂	1,2-Ethanediol	ethdiol
646	CH₃OOCH₃	dimethylperoxide	dmp
647	CH₃SOCH₃	Dimethyl sulfoxide	dmso
648	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
649	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
650	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
651	C₃H₇OH	1-Propanol	proh
652	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
653	C₃H₇SH	1-Propanethiol	prsh
654	CH₃CHSHCH₃	2-Propanethiol	isoprsh
655	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
656	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
657	Na₂F₂	Sodium Fluoride Dimer	na2f2
658	Na₂Cl₂	Disodium dichloride	na2cl2
659	C₂F₂	difluoroacetylene	c2f2
660	C₂Cl₂	dichloroacetylene	c2cl2
661	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
662	ClNO₂	Nitryl chloride	clno2
663	BrONO	Bromine nitrite	brono
664	N₂F₂	(Z)-Difluorodiazene	n2f2_z
665	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
666	CF₂O	Carbonic difluoride	f2co
667	COFCl	Carbonic chloride fluoride	cofcl
668	CCl₂O	Phosgene	cl2co
669	COBr₂	Carbonic dibromide	cobr2
670	BF₃^-	Borane, trifluoro- anion	bf3-
671	BClF₂	Chlorodifluoroborane	bclf2
672	AlF₂Cl	Aluminum chloride difluoride	alclf2
673	AlFCl₂	Aluminum dichloride fluoride	alcl2f
674	AlCl₃	Aluminum trichloride	alcl3
675	AlBr₃	Aluminum Bromide	albr3
676	ClO₃	Chlorine trioxide	clo3
677	ClO₃^-	chlorate anion	clo3-
678	BrO₃^-	Bromate anion	bro3-
679	CF₃	Trifluoromethyl radical	cf3
680	CCl₃	Trichloromethyl radical	ccl3
681	CCl₃^-	Trichloromethyl anion	ccl3-
682	CCl₃⁺	Trichloromethyl cation	ccl3+
683	SiCl₃	trichlorosilyl radical	sicl3
684	SiCl₃⁺	trichlorosilyl cation	sicl3+
685	FOOF	Perfluoroperoxide	foof
686	FSSF	Difluorodisulfane	fssf
687	S₂F₂	Thio-thionyl fluoride	s2f2
688	SOCl₂	thionyl chloride	socl2
689	SeOCl₂	selenium oxychloride	seocl2
690	NF₃	Nitrogen trifluoride	nf3
691	NF₃^-	Nitrogen trifluoride anion	nf3-
692	NF₃⁺	Nitrogen trifluoride cation	nf3+
693	PF₃	Phosphorus trifluoride	pf3
694	AsF₃	Arsenic trifluoride	asf3
695	PCl₃	Phosphorus trichloride	pcl3
696	SbF₃	Antimony Trifluoride	sbf3
697	SbCl₃	Antimony Trichloride	sbcl3
698	AsBr₃	Arsenic tribromide	asbr3
699	NI₃	Nitrogen triiodide	ni3
700	PI₃	Phosphorus triiodide	pi3
701	ClSSCl	Disulfur dichloride	s2cl2
702	BrF₃	Bromine trifluoride	brf3
703	IF₃	iodone trifluoride	if3
704	CHF₃	Methane, trifluoro-	chf3
705	CHF₂Cl	difluorochloromethane	chf2cl
706	CHFCl₂	fluorodichloromethane	chfcl2
707	CHCl₃	Chloroform	chcl3
708	SiHCl₃	Trichlorosilane	sihcl3
709	CHBrCl₂	Methane, bromodichloro-	chbrcl2
710	CHF₂I	difluoroiodomethane	chf2i
711	CHFClI	fluorochloroiodomethane	chfcli
712	CHCl₂I	dichloroiodomethane	chcl2i
713	CHClBr₂	Methane, dibromochloro-	chclbr2
714	CHBr₃	bromoform	chbr3
715	CHI₃	Iodoform	chi3
716	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
717	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
718	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
719	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
720	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
721	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
722	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
723	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
724	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
725	CH₃COF	Acetyl fluoride	ch3cof
726	CH₂ClCHO	chloroacetaldehyde	ch2clcho
727	CH₃COCl	Acetyl Chloride	ch3cocl
728	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
729	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
730	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
731	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
732	CH₂CFCH₃	2-fluoropropene	2fpro
733	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
734	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
735	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
736	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
737	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
738	CH₃CH₂CH₂Br	n-propyl bromide	prbr
739	CH₃CHBrCH₃	i-propyl bromide	iprbr
740	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
741	C₅H₅	cyclopentadienyl radical	c5h5
742	C₅H₅^-	cylopentadienyl anion	c5h5-
743	C₅H₆	1,3-Cyclopentadiene	c542927
744	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
745	C₅H₆	3-Penten-1-yne, (E)-	c2004695
746	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
747	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
748	C₅H₆	Cyclopropylacetylene	c6746947
749	C₅H₇	1,3-pentadienyl radical	pdyl
750	C₅H₇	cyclopentenyl radical	cpyl
751	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
752	C₅H₈	1,2-Pentadiene	c591957
753	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
754	C₅H₈	1,3-Pentadiene, (E)-	c2004708
755	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
756	C₅H₈	1,4-Pentadiene	c591935
757	C₅H₈	1-pentyne	a1pentyne
758	C₅H₈	2,3-Pentadiene	c591968
759	C₅H₈	Cyclobutane, methylene-	c1120565
760	C₅H₈	Cyclopentene	c142290
761	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
762	C₅H₁₀	1-Butene, 2-methyl-	c563462
763	C₅H₁₀	2-Butene, 2-methyl-	c513359
764	C₅H₁₀	2-Pentene, (E)-	c646048
765	C₅H₁₀	2-Pentene, (Z)-	c627203
766	C₅H₁₀	Cyclopentane	c287923
767	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
768	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
769	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
770	C₅H₁₂	Butane, 2-methyl-	buta2
771	C₅H₁₂	Pentane	pentane
772	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
773	Si(CH₃)₄	tetramethylsilane	tms
774	N₂O₃	Dinitrogen trioxide	n2o3
775	C₃H₂N₂	Malononitrile	c3h2n2
776	C₂H₃N₃	1H-1,2,4-Triazole	c288880
777	C₃H₄N₂	1H-Pyrazole	1hpyraz
778	C₄H₅N	(E)-2-Butenenitrile	c627269
779	C₄H₅N	(Z)-2-Butenenitrile	c1190767
780	C₄H₅N	2H-pyrrole	pyrrole2
781	C₄H₅N	3H-pyrrole	pyrrole3
782	C₄H₅N	Cyclopropanecarbonitrile	c5500210
783	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
784	C₃H₆N₂	3-Aminopropionitrile	c151188
785	C₅H₈	Bicyclo[2.1.0]pentane	c185944
786	C₅H₈	Spiropentane	c157404
787	C₄H₉N	Cyclobutylamine	cbam
788	C₄H₉N	Pyrrolidine	pyrrolidine
789	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
790	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
791	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
792	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
793	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
794	C₃O₂⁺	Carbon suboxide cation	c3o2+
795	B₂O₃	diboron trioxide	b2o3
796	CaCO₃	Calcium Carbonate	caco3
797	PO₄^---	phosphate	po4---
798	SO₄^--	sulfate	so4--
799	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
800	CHOCOOH	oxo acetic acid	oaa
801	H₂SO₄	Sulfuric acid	h2so4
802	C₃H₃NO	Isoxazole	isox
803	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
804	CH₃NO₃	Methyl nitrate	ch3no3
805	H₃PO₄	Phosphoric Acid	h3po4
806	C₄H₄O	Furan	furan
807	C₄H₄O⁺	Furan cation	furan+
808	C₄H₄S	Thiophene	furans
809	C₃H₄O₂	β–Propiolactone	beta
810	C₃H₄O₂	2-Propenoic acid	propenoic2
811	C₃H₄O₂	propanedial	propanedial
812	C₃H₄O₂	propenalol	propenalol
813	C₂H₄O₃	trioxolane124	triox
814	HOCH₂COOH	Hydroxyacetic acid	hac
815	CH₂CHCONH₂	Acrylamide	c79061
816	CH₅N₃S	Hydrazinecarbothioamide	c79196
817	H₂NCH₂COOH	Glycine	glycine
818	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
819	C₄H₆O	cis-2-butenal	butenal2c
820	C₄H₆O	Cyclobutanone	cbutone
821	C₄H₆O	Furan, 2,3-dihydro-	furan23h
822	C₄H₆O	Furan, 2,5-dihydro-	furan25h
823	CHOCHCHCH₃	2-Butenal	butenal2
824	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
825	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
826	C₂H₆N₂O	Urea, methyl-	c598505
827	C₃H₆O₂	1,3-Dioxolane	dioxolane
828	CH₃CH₂COOH	Propanoic Acid	propanoic
829	CH₃COOCH₃	methyl acetate	aame
830	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
831	C₃H₇NO	dimethylformamide	dmf
832	C₃H₇NO	Propanamide	propanam
833	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
834	C₄H₈O	Cyclobutanol	c2919235
835	C₄H₈O	Furan, tetrahydro-	thf
836	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
837	CH₃COCH₂CH₃	2-Butanone	buta2one
838	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
839	CHOCH₂CH₂CH₃	Butanal	butanal
840	C₃H₈O₂	1,3-Propanediol	c504632
841	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
842	C₃H₈O₂	Methane, dimethoxy-	c109875
843	C₃H₈O₂	Propylene glycol	c57556
844	C₃H₈S₂	1,3-Propanedithiol	c109808
845	C₄H₁₀O	1-Butanol	butanol1
846	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
847	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
848	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
849	C₄H₁₀O	Ethoxy ethane	etoet
850	C₄H₁₀O	Propane, 2-methoxy-	c598538
851	C₄H₁₀O⁺	1-Butanol cation	butanol1+
852	C₂H₅SC₂H₅	Diethyl sulfide	etset
853	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
854	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
855	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
856	FNO₃	Fluorine nitrate	fno3
857	ClONO₂	Chlorine nitrate	clono2
858	TiCl₄	Titanium tetrachloride	ticl4
859	ClO₄^-	perchlorate anion	clo4-
860	BF₄^-	tetrafluoroboron anion	bf4-
861	ClFO₃	Perchloryl fluoride	clfo3
862	SO₂F₂	Sulfuryl fluoride	so2f2
863	SO₂Cl₂	Sulfuryl chloride	so2cl2
864	F₃NO	Nitrogen trifluoride oxide	f3no
865	F₃PO	Phosphoryl fluoride	pf3o
866	Cl₃PO	Phosphoryl chloride	pcl3o
867	CF₄	Carbon tetrafluoride	cf4
868	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
869	SiF₄	Silicon tetrafluoride	sif4
870	CF₂Cl₂	difluorodichloromethane	cf2cl2
871	CFCl₃	Trichloromonofluoromethane	cfcl3
872	GeF₄	Germanium tetrafluoride	gef4
873	CCl₄	Carbon tetrachloride	ccl4
874	CCl₄⁺	Carbon tetrachloride cation	ccl4+
875	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
876	SiCl₄	Silane, tetrachloro-	sicl4
877	CF₃I	trifluoroiodomethane	cf3i
878	CBrCl₃	Methane, bromotrichloro-	cbrcl3
879	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
880	GeCl₄	Germanium Tetrachloride	gecl4
881	CCl₃I	trichloroiodomethane	ccl3i
882	CFClBrI	fluorochlorobromoiodomethane	cfclbri
883	CF₂I₂	difluorodiiodomethane	cf2i2
884	CCl₂I₂	dichlorodiiodomethane	ccl2i2
885	SiBr₄	Silicon tetrabromide	sibr4
886	CBr₃I	tribromoiododmethane	cbr3i
887	GeBr₄	Germanium tetrabromide	gebr4
888	CI₄	tetraiodomethane	ci4
889	SiI₄	silicon tetraiodide	sii4
890	SCl₄	Sulfur tetrachloride	scl4
891	C₂HF₃	Trifluoroethylene	c2hf3
892	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
893	CHClCCl₂	Trichloroethylene	chclccl2
894	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
895	HClO₄	perchloric acid	hclo4
896	HSO₃F	Fluorosulfonic acid	hso3f
897	CHClCCHCl	1,3-dichloroallene	chclcchcl
898	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
899	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
900	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
901	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
902	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
903	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
904	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
905	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
906	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
907	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
908	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
909	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
910	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
911	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
912	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
913	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
914	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
915	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
916	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
917	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
918	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
919	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
920	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
921	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
922	C₄H₉F	1-fluorobutane	butaf1
923	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
924	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
925	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
926	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
927	XeF₄	Xenon tetrafluoride	xef4
928	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
929	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
930	C₆H₄	Benzyne	benzyne
931	C₆H₅	phenyl	phenyl
932	C₆H₆	2,4-Hexadiyne	hexadiyne
933	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
934	C₆H₆	Benzene	benzene
935	C₆H₆	Trimethylenecycopropane	tmcp
936	C₆H₆⁺	Benzene cation	c6h6+
937	C₆H₈	(E)-hexa-1,3,5-triene	c821078
938	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
939	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
940	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
941	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
942	C₆H₈	3-Methylenecyclopentene	c930267
943	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
944	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
945	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
946	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
947	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
948	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
949	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
950	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
951	C₆H₁₀	1-Hexyne	hexyne1
952	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
953	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
954	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
955	C₆H₁₀	2-Hexyne	c764352
956	C₆H₁₀	cyclohexene	cyclohexene
957	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
958	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
959	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
960	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
961	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
962	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
963	C₆H₁₂	(E)-2-Hexene	e2hexene
964	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
965	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
966	C₆H₁₂	(Z)-hex-2-ene	z2hexene
967	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
968	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
969	C₆H₁₂	3-methylenepentane	c760214
970	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
971	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
972	C₆H₁₂	Cyclohexane	cyclohexane
973	C₆H₁₂	Cyclopentane, methyl-	c96377
974	C₆H₁₂	Ethylcyclobutane	c4806615
975	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
976	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
977	C₆H₁₄	Hexane	hexane
978	C₆H₁₄	Pentane, 2-methyl-	penta2
979	C₆H₁₄	Pentane, 3-methyl-	penta3
980	C₄N₂	2-Butynedinitrile	c4n2
981	C₂H₂N₄	sym-tetrazine	ttz
982	C₃H₃N₃	1,3,5-Triazine	triazine135
983	CH₃N₅	5-Aminotetrazole	c4418615
984	C₄H₄N₂	1,3-Diazine	diazine13
985	C₄H₄N₂	Pyrazine	pyrazine
986	C₄H₄N₂	Pyridazine	pyridazine
987	C₄H₄N₂	Succinonitrile	c110612
988	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
989	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
990	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
991	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
992	C₅H₅N	E-2,4-pentadienenitrile	bdcn
993	C₅H₅N	Pyridine	pyridine
994	B₃N₃H₆	borazine	borazine
995	C₆H₆	Fulvene	fulvene
996	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
997	C₅H₇N	(E)-2-Pentenenitrile	c26294984
998	C₅H₇N	(E)-3-Pentenenitrile	c16529661
999	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1000	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1001	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1002	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1003	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1004	C₅H₉N	Pentanenitrile	c110598
1005	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1006	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1007	C₅H₁₁N	Cyclopentanamine	cypentam
1008	C₅H₁₁N	Piperidine	piper
1009	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1010	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1011	Li₂CO₃	Lithium Carbonate	li2co3
1012	C₂O₄^--	oxalate anion	c2o4
1013	N₂O₄	Dinitrogen tetroxide	n2o4
1014	C₂H₃NO₃	Oxamic acid	oxamic
1015	C₄H₄O₂	2(5H)-Furanone	furanone
1016	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1017	C₂H₄N₂O₂	Oxalamide	oxalamide
1018	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1019	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1020	C₂H₄O₄	Formic acid dimer	fadimer
1021	C₄H₅NO	3-Methylisoxazole	isox3m
1022	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1023	C₄H₅NS	4-Methylthiazole	c693958
1024	C₅H₆O	2-methylfuran	furan2m
1025	C₅H₆O	3-Methylfuran	furan3m
1026	C₅H₆S	Thiophene, 2-methyl-	c554143
1027	C₅H₆S	Thiophene, 3-methyl-	c616444
1028	C₄H₆O₂	γ–Butyrolactone	c96480
1029	C₄H₆O₂	2,3-Butanedione	c431038
1030	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1031	C₄H₆O₂	Crotonic Acid	crot
1032	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1033	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1034	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1035	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1036	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1037	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1038	C₄H₆OS	Vinyl sulfoxide	c1115157
1039	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1040	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1041	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1042	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1043	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1044	C₄H₇NO	2-Pyrrolidinone	c616455
1045	C₄H₇NO	Methacrylamide	c79390
1046	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1047	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1048	C₃H₇ONO	Propyl nitrite	prono
1049	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1050	CH₃CH(NH₂)COOH	Alanine	alanine
1051	CH₃NHCH₂COOH	Sarcosine	sarcosine
1052	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1053	NH₂COOC₂H₅	Urethane	urethane
1054	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1055	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1056	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1057	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1058	C₄H₈O₂	1,3-Dioxane	dioxan13
1059	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1060	C₄H₈O₂	1,4-Dioxane	dioxan14
1061	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1062	C₄H₈OS	s-Ethyl thioacetate	c625605
1063	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1064	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1065	C₄H₉NO	Butanamide	c541355
1066	C₄H₉NO	Propanamide, 2-methyl-	c563837
1067	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1068	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1069	C₅H₁₀O	2-Pentanone	mpk
1070	C₅H₁₀O	Cyclopentanol	c96413
1071	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1072	C₅H₁₀O	Pentanal	pal
1073	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1074	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1075	C₅H₁₀S	Cyclopentanethiol	c1679078
1076	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1077	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1078	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1079	C₄H₁₀O₂	1,3-Butanediol	budiol13
1080	C₄H₁₀O₂	1,4-Butanediol	budiol14
1081	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1082	C₄H₁₀OS	Diethyl sulfoxide	c70291
1083	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1084	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1085	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1086	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1087	C₅H₁₂O	1-Pentanol	pentanol1
1088	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1089	C₅H₁₂O	2-Pentanol	peol2
1090	C₅H₁₂O	3-Pentanol	pentan3ol
1091	C₅H₁₂O	Butane, 1-methoxy-	meobu
1092	C₅H₁₂O	Propane, 1-ethoxy-	proet
1093	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1094	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1095	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1096	C₅H₁₂S	1-Pentanethiol	c110667
1097	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1098	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1099	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1100	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1101	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1102	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1103	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1104	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1105	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1106	B₂F₄	Diboron tetrafluoride	b2f4
1107	B₂Cl₄	Diboron tetrachloride	b2cl4
1108	C₂F₄	Tetrafluoroethylene	c2f4
1109	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1110	C₂FCl₃	fluorotrichloroethene	c2fcl3
1111	C₂Cl₄	Tetrachloroethylene	c2cl4
1112	PF₅	Phosphorus pentafluoride	pf5
1113	AsF₅	Arsenic pentafluoride	asf5
1114	PCl₅	Phosphorus pentachloride	pcl5
1115	SbCl₅	Antimony pentachloride	sbcl5
1116	BrF₅	bromine pentafluoride	brf5
1117	ClF₅	chlorinepentafluoride	clf5
1118	IF₅	pentafluoroiodine	if5
1119	CF₃CHO	trifluoroacetaldehyde	cf3cho
1120	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1121	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1122	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1123	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1124	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
1125	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1126	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1127	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1128	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1129	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1130	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1131	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1132	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1133	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1134	C₄H₈O₂	Butanoic acid	bua
1135	C₆H₅CH₂	benzyl radical	benzyl
1136	C₆H₅CH₃	toluene	toluene
1137	C₇H₈	cycloheptatriene	cht
1138	C₇H₈	Norbornadiene	norbor
1139	C₇H₈	Quadricyclane	qucy
1140	C₇H₁₂	Norbornane	nor
1141	C₇H₁₄	cycloheptane	c7h14
1142	C₇H₁₆	2-methylhexane	2mhex
1143	C₇H₁₆	3-methylhexane	hex3m
1144	C₇H₁₆	heptane	heptane
1145	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1146	C₆H₇N	2-Methylpyridine	mp
1147	C₆H₅NH₂	aniline	aniline
1148	C₆H₁₃N	2-Methylpiperidine	pip2m
1149	C₆H₁₃N	cyclohexanamine	cham
1150	C₆H₁₅N	triethylamine	tea
1151	N₂O₅	Dinitrogen pentoxide	n2o5
1152	C₄H₂O₃	Maleic Anhydride	malan
1153	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1154	C₅H₄O₂	furfural	furfural
1155	C₆H₅O	phenoxy radical	phenoxy
1156	C₅H₅NO	2(1H)-Pyridinone	c72762006
1157	C₅H₅NO	2(3H)-Pyridinone	c9000048
1158	C₅H₅NO	2(5H)-Pyridinone	c9000037
1159	C₅H₅NO	2-Pyridinol	c109104
1160	C₅H₅NO	3(2H)-Pyridinone	c9000004
1161	C₅H₅NO	3(4H)-Pyridinone	c9000026
1162	C₅H₅NO	3(6H)-Pyridinone	c9000015
1163	C₅H₅NO	3-Pyridinol	c109002
1164	C₅H₅NO	4(1H)-Pryidinone	c9000060
1165	C₅H₅NO	4(3H)-Pryidinone	c9000059
1166	C₅H₅NO	4-Pyridinol	c626642
1167	C₆H₅OH	phenol	phenol
1168	C₆H₆O	2,4-Cyclohexadienone	c24599573
1169	C₆H₆O	2,5-Cyclohexadienone	c5664335
1170	C₆H₅SH	Benzenethiol	phsh
1171	C₅H₈O₂	Acetylacetone	acac
1172	C₄H₈O₂S	Sulfolane	sulfolane
1173	CH(C₂H₃)₃	trivinyl methane	tvm
1174	C₆H₁₀O	cyclohexanone	chexo
1175	C₆H₁₂O	hexanal	c6h12o
1176	C₆H₁₂O	Oxepane	oxepane
1177	C₃H₇OC₃H₇	di-n-propyl ether	propr
1178	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1179	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1180	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1181	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1182	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1183	C₆H₅F	Fluorobenzene	bzf
1184	C₆H₅Cl	chlorobenzene	bzcl
1185	C₆H₅Br	bromobenzene	bzbr
1186	C₆H₅CCH	phenylacetylene	phac
1187	C₈H₆	benzocyclobutadiene	bcbd
1188	C₈H₆	Pentalene	pentalene
1189	C₆H₅CHCH₂	Styrene	styrene
1190	C₈H₈	cubane	cubane
1191	C₈H₈	cyclooctatetraene	cot
1192	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1193	CH₃C₆H₄CH₃	meta-xylene	mxylene
1194	CH₃C₆H₄CH₃	paraxylene	pxylene
1195	C₈H₁₆	cyclooctane	cyclooct
1196	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1197	C₈H₁₈	Octane	c8h18
1198	C₆H₅CN	phenyl cyanide	phcn
1199	C₆H₁₂N₂	Triethylenediamine	ted
1200	C₄O₄^--	squarate dianion	c4o4--
1201	S₈	Octasulfur	s8
1202	C₆H₄O₂	parabenzoquinone	pbq
1203	C₄H₄N₂O₂	Uracil	uracil
1204	C₆H₅CHO	benzaldehyde	benzal
1205	C₆H₅OCH₃	Anisole	anisole
1206	C₅H₉NO₂	Proline	proline
1207	C₆H₁₂O₂	Methyl pivalate	c598981
1208	C₆H₁₂O₂	Hexanoic acid	hexa
1209	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1210	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1211	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1212	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1213	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1214	C₂F₆	hexafluoroethane	c2f6
1215	IF₇	Iodine heptafluoride	if7
1216	C₆H₄F₂	metadifluorobenzene	mdfb
1217	C₆H₄F₂	orthodifluorobenzene	odfb
1218	C₆H₄F₂	1,4-difluorobenzene	pdfb
1219	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1220	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1221	C₉H₈	Indene	indene
1222	C₉H₁₂	n-propyl benzene	prbz
1223	C₉H₂₀	Nonane	nonane
1224	C₅H₄N₄	purine	purine
1225	C₈H₇N	Indole	indole
1226	C₆H₅NO₂	Nitrobenzene	c6h5no2
1227	C₆H₅COOH	benzoic acid	benzo
1228	CH₃COC₆H₅	acetophenone	acph
1229	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1230	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1231	C₈H₁₈O	1-Octanol	octanol
1232	C₁₀H₈	naphthalene	naph
1233	C₁₀H₁₆	adamantane	adamantane
1234	C₆N₄	Tetracyanoethylene	tcne
1235	C₆N₄^-	tetracyanoethylene anion	tcne-
1236	C₁₀H₂₂	Decane	decane
1237	C₄F₆	perfluorobutadiene	c4f6
1238	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1239	C₃F₈	perfluoropropane	c3f8
1240	Fe(CO)₅	Iron pentacarbonyl	ipc
1241	Fe(C₅H₅)₂	ferrocene	fecp2
1242	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1243	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1244	C₁₂H₈	Acenaphthylene	acenaph
1245	C₁₂H₈	biphenylene	biph
1246	C₁₂H₁₀	biphenyl	biphenyl
1247	C₁₂H₁₀	Heptalene	heptalene
1248	C₆H₁₂O₆	Inositol	inositol
1249	C₆F₆	hexafluorobenzene	c6f6
1250	S₂F₁₀	disulphur decafluoride	s2f10
1251	C₁₃H₁₀	Fluorene	fluorene
1252	C₁₄H₁₀	Anthracene	anth
1253	C₁₄H₁₀	Phenanthrene	phenanthrene
1254	C₁₄H₁₄	Bibenzyl	bibenzyl
1255	C₁₂H₁₀N₂	azobenzene	azobenzene
1256	C₆H₅COC₆H₅	benzophenone	benzophenone
1257	C₁₆H₁₀	Pyrene	pyrene
1258	C₁₈H₁₂	Tetracene	tetracene
1259	C₁₉H₁₆	Triphenylmethane	tpm
1260	C₂₄H₁₂	Coronene	coronene
1261	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