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

List of which calculations are completed at ROHF /6-31G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	He	Helium atom
8	He^-	Helium atom anion	²S	K_h
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 cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	¹S	K_h
16	K	Potassium atom	²S	K_h
17	K^-	Potassium atom anion	¹S	K_h
18	K⁺	Potassium atom cation	¹S	K_h
19	Cu	Copper atom	²S	K_h
20	Cu^-	Copper atom anion	¹S	K_h
21	Cu⁺	Copper atom cation	¹S	K_h
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH⁺	sodium hydride cation	²Σ	C_∞v
25	KH	Potassium hydride	¹Σ	C_∞v
26	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
27	CuH	Copper monohydride	¹Σ	C_∞v
28	Be⁺	Beryllium atom cation	²S	K_h
29	Mg^-	Magnesium atom anion	²P	K_h
30	Mg⁺	Magnesium atom cation	²S	K_h
31	Ca^-	Calcium atom anion	²D	K_h
32	Ca⁺	Calcium atom cation	²S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	MgH	magnesium monohydride	²Σ	C_∞v
35	CaH	Calcium monohydride	²Σ	C_∞v
36	TiH	Titanium monohydride	⁴Φ	C_∞v
37	ZnH	Zinc monohydride	²Σ	C_∞v
38	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
39	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
40	BeH₂⁺	Beryllium dihydride cation
41	B	Boron atom	²P	K_h
42	B	Boron atom	⁴P	K_h
43	B⁺	Boron atom cation	¹S	K_h
44	Al	Aluminum atom	²P	K_h
45	Al^-	Aluminum atom anion	³P	K_h
46	Al⁺	Aluminum atom cation	¹S	K_h
47	Sc	Scandium atom	²D	K_h
48	Sc⁺	Scandium cation	³D	K_h
49	Ga	Gallium atom	²P
50	Ga^-	Gallium atom anion	³P	O_h
51	Ga⁺	Gallium atom cation	¹S
52	BH	Boron monohydride	³Π	C_∞v
53	BH^-	boron monohydride anion	²Π	C_∞v
54	BH^-	boron monohydride anion	⁴Σ	C_∞v
55	AlH^-	aluminum monohydride anion	²Π	C_∞v
56	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
57	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
58	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
59	BH₂	boron dihydride	²A₁	C_2v
60	BH₂^-	boron dihydride anion	³B₁	C_2v
61	AlH₂	aluminum dihydride	²A₁	C_2v
62	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
63	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
64	BH₃⁺	boron trihydride cation	²E^'	D_3h
65	BH₃⁺	boron trihydride cation	²B₂	C_2v
66	BH₃⁺	boron trihydride cation		C_2v
67	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
68	AlH₃^-	aluminum trihydride anion		C_3v
69	AlH₃⁺	aluminum trihydride cation	²E	D_3h
70	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
71	BH₄	borohydride	²B₂	C_2v
72	BH₄^-	borohydride anion	¹A₁	T_d
73	C	Carbon atom	³P₀	K_h
74	C^-	Carbon atom anion	²D	K_h
75	C⁺	Carbon atom cation	²P	K_h
76	Si	Silicon atom	³P	K_h
77	Si^-	Silicon atom anion	⁴S	K_h
78	Si⁺	Silicon atom cation	²P	K_h
79	Ge	Germanium atom	³P	K_h
80	Ge^-	Germanium anion	⁴S	K_h
81	Ge⁺	Germanium cation	²P	K_h
82	CH	Methylidyne	²Π_1/2	C_∞v
83	SiH	Silylidyne	²Π	C_∞v
84	SiH^-	silicon monohydride anion	³Σ	C_∞v
85	GeH	germylidene	²Π	C_∞v
86	CH₂	Methylene	³B₁	C_2v
87	CH₂	Methylene	³Σ_G	D_∞h
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	SiH₂^-	silicon dihydride anion	²B₁	C_2v
93	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
94	GeH₂	germylene	¹A₁	C_2v
95	GeH₂^-	germylene anion	²B₁	C_2v
96	CH₃	Methyl radical	²A₁	D_3h
97	CH₃^-	methyl anion	¹A₁	C_3v
98	CH₃⁺	methyl cation	¹A₁^'	D_3h
99	SiH₃	Silyl radical	²A₁	C_3v
100	SiH₃^-	Silyl anion	¹A₁	C_3v
101	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
102	GeH₃	Germyl radical	²A₁	C_3v
103	GeH₃⁺	germyl cation	¹A₁^'	D_3h
104	N	Nitrogen atom	⁴S	K_h
105	N^-	Nitrogen atom anion	³S	K_h
106	N⁺	Nitrogen atom cation	³P	K_h
107	P	Phosphorus atom	⁴S	K_h
108	P^-	Phosphorus atom anion	³P	K_h
109	P⁺	Phosphorus atom cation	³P	K_h
110	V	Vanadium atom	⁴F	K_h
111	V⁺	Vanadium atom cation	⁵D	K_h
112	As	Arsenic atomic	⁴S	K_h
113	As^-	Arsenic anion	³P	K_h
114	As⁺	Arsenic cation	³P	K_h
115	NH	Imidogen	³Σ^-	C_∞v
116	NH^-	Imidogen anion	²Π	C_∞v
117	NH⁺	imidogen cation	²Π	C_∞v
118	PH	phosphorus monohydride	³Σ^-	C_∞v
119	AsH	Arsenic monohydride	³Σ	C_∞v
120	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
121	ND₂	Amidogen-d2	²B₁	C_2v
122	NH₂	Amino radical	²B₁	C_2v
123	NH₂⁺	Amino cation	³B₁	C_2v
124	PH₂	Phosphino radical	²B₁	C_2v
125	PH₂^-	Phosphino anion	¹A₁	C_2v
126	PH₂⁺	Phosphino cation	¹A₁	C_2v
127	AsH₂	Arsenic dihydride	²A₁	C_2v
128	NH₃^-	Ammonia anion	²A₁	C_3v
129	NH₃⁺	ammonia cation	²A₂^"	D_3h
130	PH₃⁺	Phosphine cation	²A₁	C_3v
131	AsH₃⁺	Arsine cation	²A₁	C_3v
132	NH₄	Ammonium radical
133	PH₄	Phosphoranyl radical
134	O	Oxygen atom	³S	K_h
135	O^-	Oxygen atom anion	²P	K_h
136	O⁺	Oxygen atom cation	⁴S	K_h
137	S	Sulfur atom	³P	K_h
138	S^-	Sulfur atom anion	²P	K_h
139	S⁺	Sulfur atom cation	⁴S	K_h
140	Se	Selenium atom	³P	K_h
141	Se^-	Selenium atom anion	²P	K_h
142	Se⁺	Selenium atom cation	⁴S	K_h
143	DO	Hydroxyl-d	²Π	C_∞v
144	OH	Hydroxyl radical	²Π	C_∞v
145	OH⁺	hydoxyl cation	³Σ	C_∞v
146	DS	Mercapto-d	²Π	C_∞v
147	HS	Mercapto radical	²Π	C_∞v
148	HS^-	mercapto anion	¹Σ	C_∞v
149	HS⁺	sulfur monohydride cation	³Σ	C_∞v
150	CrH	Chromium hydride	⁶Σ	C_∞v
151	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
152	HSe	Selenium monohydride	²Π	C_∞v
153	HSe⁺	selenium monohydride cation	³Σ	C_∞v
154	H₂O^-	water anion	²A₁	C_2v
155	H₂O^-	water anion	²A^'	C_s
156	H₂O⁺	water cation	²B₁	C_2v
157	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
158	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
159	H₂Se	Hydrogen selenide	¹A₁	C_2v
160	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
161	H₃S⁺	Sulfonium cation	¹A₁	C_3v
162	F	Fluorine atom	²P	K_h
163	F^-	Fluorine atom anion	¹S	K_h
164	F⁺	Fluorine atom cation	³S	K_h
165	F⁺	Fluorine atom cation	¹D	K_h
166	Cl	Chlorine atom	²P	K_h
167	Cl^-	Chlorine atom anion	¹S	K_h
168	Cl⁺	Chlorine atom cation	³P	K_h
169	Cl⁺	Chlorine atom cation	¹D	K_h
170	Br	Bromine atom	²P	K_h
171	Br^-	Bromine atom anion	¹S	K_h
172	Br⁺	Bromine atom cation	³P	K_h
173	HF^-	hydrogen fluoride anion	²Σ	C_∞v
174	HF⁺	hydrogen fluoride cation	²Π	C_∞v
175	HCl^-	hydrogen chloride anion	²Σ	C_∞v
176	HCl⁺	hydrogen chloride cation	²Π	C_∞v
177	HBr	hydrogen bromide	¹Σ	C_∞v
178	HBr^-	hydrogen bromide anion	²Σ	C_∞v
179	HBr⁺	hydrogen bromide cation	²Π	C_∞v
180	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
181	Ne	Neon atom
182	Ne^-	Neon atom anion	²S	K_h
183	Ne⁺	Neon atom cation	²P	K_h
184	Ar^-	Argon atom anion	²S	K_h
185	Ar⁺	Argon atom cation	²P	K_h
186	Kr⁺	Krypton cation	²P	K_h
187	NeH	neon hydrogen	²Σ	C_∞v
188	ArH⁺	Argon hydride cation	¹Σ	C_∞v
189	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
190	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
191	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
192	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
193	NaK⁺	Sodium Potassium diatomic cation		1
194	LiBe	Lithium Beryllium	²Σ	C_∞v
195	LiMg	Lithium magnesium	²Σ	C_∞v
196	NaBe	Sodium Beryllium	²Σ	C_∞v
197	NaMg	Sodium Magnesium	²Σ	C_∞v
198	Be₂	Beryllium diatomic	³Π_g	D_∞h
199	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
200	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
201	LiB	Lithium boride	³Π	C_∞v
202	BeB	Beryllium monoboride	²Π	C_∞v
203	B₂	Boron diatomic	³Σ_g	D_∞h
204	B₂	Boron diatomic	⁵Σ_u	D_∞h
205	B₂⁺	Boron diatomic cation	²Π	D_∞h
206	BAl	Boron Aluminum	³Σ	C_∞v
207	Al₂	Aluminum diatomic	³Σ_g	D_∞h
208	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
209	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
210	BGa	Boron Gallium	³Σ	C_∞v
211	AlGa	Aluminum Gallium	³Σ	C_∞v
212	Ga₂	Gallium diatomic	³P_iu
213	HBBH	Diborane(2)	³Σ_G	D_∞h
214	B₂H₆⁺	Diborane cation
215	LiC	Lithium Carbide	⁴Σ	C_∞v
216	BeC	Beryllium Carbide	³Σ^-	C_∞v
217	BeC	Beryllium Carbide
218	CaC	Calcium monocarbide
219	BC	boron monocarbide	⁴Σ^-	C_∞v
220	BC^-	boron monocarbide anion	³Π_u	C_∞v
221	AlC	Aluminum carbide	⁴Σ	C_∞v
222	BSi	Boron silicide	⁴Σ	C_∞v
223	BSi	Boron silicide	²Σ	C_∞v
224	C₂	Carbon diatomic	³Π_u	D_∞h
225	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
226	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
227	SiC	silicon monocarbide	³Σ	C_∞v
228	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
229	SiC⁺	silicon monocarbide cation	²Π	C_∞v
230	Si₂	Silicon diatomic	³Σ_g	D_∞h
231	GeC	Germanium monocarbide	¹Σ	C_∞v
232	SiGe	Silicon Germanium
233	Ge₂	Germanium diatomic	³Σ_g	D_∞h
234	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
235	C₂H	Ethynyl radical	²Σ	C_∞v
236	ZnCH₂	Zinc methylene	³B₁	C_2v
237	ZnCH₂	Zinc methylene	¹A^'	C_s
238	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
239	C₂H₂⁺	acetylene cation
240	CCH₂	vinylidene	¹A₁	C_2v
241	CCH₂	vinylidene	³B₂	C_2v
242	H₂CC^-	vinylidene anion
243	HCCH^-	acetylene anion
244	HCCH^-	acetylene anion
245	CH₃Li	methyl lithium	¹A₁	C_3v
246	ZnCH₃	Zinc monomethyl	²A₁	C_3v
247	C₂H₃	vinyl	²A^'	C_s
248	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
249	C₂H₄^-	Ethylene anion	²B_2g	D_2h
250	C₂H₄^-	Ethylene anion	²A_g	C_2h
251	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
252	C₂H₄⁺	Ethylene cation	²B₃	D₂
253	CH₃CH	methylmethylene	³A^"	C_s
254	C₂H₅	Ethyl radical	²A^'	C_s
255	C₂H₆⁺	ethane cation	²B_g	C_2h
256	C₂H₆⁺	ethane cation	²A_g	C_i
257	LiN	Lithium Nitride	³Σ	C_∞v
258	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
259	LiP	Lithium monophosphide
260	BeN	Beryllium mononitride	⁴Σ	C_∞v
261	BeN	Beryllium mononitride	²Π	C_∞v
262	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
263	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
264	MgN	Magnesium Nitride
265	MgN	Magnesium Nitride
266	BN^-	boron nitride anion	²Σ	C_∞v
267	AlN^-	aluminum mononitride anion	²Σ	C_∞v
268	AlN⁺	aluminum mononitride cation	²Π	C_∞v
269	BP	Boron monophosphide	³Π	C_∞v
270	AlP	Aluminum monophosphide	³Σ	C_∞v
271	AlP	Aluminum monophosphide	³Π	C_∞v
272	GaN	Gallium mononitride	³Π	C_∞v
273	GaP	Gallium monophosphide	³Σ	C_∞v
274	GaAs	Gallium arsenide	³Π
275	GaAs	Gallium arsenide	¹Σ
276	BN	boron nitride	³Π	C_∞v
277	AlN	Aluminum nitride	³Π_i	C_∞v
278	CN	Cyano radical	²Σ	C_∞v
279	CP	Carbon monophosphide	²Σ	C_∞v
280	SiN	Silicon nitride	²Σ	C_∞v
281	SiP	Silicon monophosphide	²Π	C_∞v
282	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
283	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
284	N₂	Nitrogen diatomic
285	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
286	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
287	HNB	hydrogen nitrogen boron	²Σ	C_∞v
288	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
289	HNC⁺	hydrogen isocyanide cation
290	HCP⁺	Phosphaethyne cation
291	NNH	Dinitrogen monohydride	²A^'	C_s
292	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
293	CNH₂	Aminomethylidyne radical	²B₂	C_2v
294	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
295	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
296	HCNH	methyleneazane	²A^'	CS cis
297	HCNH	methyleneazane	²A^'	CS trans
298	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
299	CH₂NH⁺	Methanimine cation
300	CHNH₂⁺	Aminocarbene cation
301	N₂H₄⁺	hydrazine cation	²A_G	C_2h
302	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
303	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
304	LiO	lithium oxide	²Σ	C_∞v
305	LiO^-	lithium oxide anion	¹Σ	C_∞v
306	LiO^-	lithium oxide anion	³Σ	C_∞v
307	LiO⁺	lithium oxide cation	³Σ	C_∞v
308	LiS	Lithium monosulfide	²Π	C_∞v
309	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
310	NaO	sodium monoxide	²Σ	C_∞v
311	KO	Potassium monoxide	²Σ	C_∞v
312	KO⁺	Potassium monoxide cation	³Σ	C_∞v
313	NaS	Sodium sulfide	²Π	C_∞v
314	CuO	Copper Monoxide	²Π	C_∞v
315	LiSe	Lithium monoselenide
316	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
317	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
318	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
319	BO	boron monoxide	²Σ	C_∞v
320	BO^-	boron monoxide anion	¹Σ	C_∞v
321	AlO	Aluminum monoxide	²Σ	C_∞v
322	BS	boron sulfide	²Σ	C_∞v
323	AlS	Aluminum sulfide	²Σ	C_∞v
324	ScO	Scandium monoxide	²Σ	C_∞v
325	GaO	Gallium monoxide	²Σ	C_∞v
326	GaS	Gallium monosulfide
327	CO	Carbon monoxide	³Π	C_∞v
328	CO^-	carbon monoxide anion	²Π	C_∞v
329	CO⁺	carbon monoxide cation	²Σ	C_∞v
330	TiO	Titanium monoxide	³Δ	C_∞v
331	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
332	SiSe⁺	Silicon Monoselenide cation
333	NO	Nitric oxide	²Π	C_∞v
334	NO^-	nitric oxide anion	³Σ	C_∞v
335	NS	Mononitrogen monosulfide	²Π	C_∞v
336	NS^-	nitrogen sulfide anion	³Σ	C_∞v
337	PO	Phosphorus monoxide	²Π	C_∞v
338	PS	phosphorus sulfide	²Σ	C_∞v
339	VO	Vanadium monoxide	⁴Σ^-
340	AsO	Arsenic monoxide	²Π	C_∞v
341	NSe	Nitrogen monoselenide	²Π	C_∞v
342	AsS	Arsenic monosulfide	²Π	C_∞v
343	PSe	Phosphorus monoselenide	²Π	C_∞v
344	AsSe	Arsenic monoselenide	²Π	C_∞v
345	O₂	Oxygen diatomic	³Σ_g	D_∞h
346	O₂^-	oxygen diatomic anion	²Π	D_∞h
347	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
348	SO	Sulfur monoxide	³Σ	C_∞v
349	SO	Sulfur monoxide	¹Σ	C_∞v
350	SO⁺	sulfur monoxide cation	²Π	C_∞v
351	S₂	Sulfur diatomic	³Σ_g	D_∞h
352	SeO	Selenium monoxide	³Σ	C_∞v
353	Se₂	Selenium diatomic	³Σ_g	D_∞h
354	BeOH	beryllium monohydroxide	²A^'	C_s
355	BeOH	beryllium monohydroxide	²Σ	C_∞v
356	MgOH	magnesium hydroxide	²A^'	C_s
357	COH	Hydroxymethylidyne
358	HCO	Formyl radical	²A^'	C_s
359	HCO^-	formyl anion	¹A^'	C_s
360	HCO⁺	Formyl cation	¹Σ	C_∞v
361	HCS	Thioformyl radical	²A^'	C_s
362	HCS⁺	Thioformyl cation	¹Σ	C_∞v
363	HNO	Nitrosyl hydride	¹A^'	C_s
364	HNO^-	Nitrosyl hydride anion	²A^"	C_s
365	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
366	NOH	Hydroxyimidogen	³A^"	C_s
367	NOH⁺	O-protonated nitric oxide	²A^'	C_s
368	HNS^-	Sulfur imide anion	²A	C_s
369	HO₂	Hydroperoxy radical	²A^"	C_s
370	HO₂^-	Hydroperoxy anion	¹A^'	C_s
371	HO₂⁺	Hydroperoxy cation	³A^"	C_s
372	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
373	SOH	Sulfur Hydroxide
374	SOH⁺	Sulfur Monoxide, protonated
375	HS₂	Thiosulfeno radical	²A^"	C_s
376	H₂CO^-	formaldehyde anion	²A^'	C_s
377	H₂CO^-	formaldehyde anion
378	H₂CO⁺	formaldehyde cation	²B₂	C_2v
379	H₂CS^-	thioformaldehyde anion
380	H₂CS^-	thioformaldehyde anion
381	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
382	H₂NO	nitroxide	²B₁	C_2v
383	H₂NO	nitroxide	²A^'	C_s
384	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
385	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
386	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
387	CH₂OH	Hydroxymethyl radical	²A	C₁
388	CH₃O	Methoxy radical	²A^'	C₁
389	CH₃O⁺	Methoxy cation	³A₁	C_3v
390	CH₃S	thiomethoxy	²A^'	C_3v
391	NH₂OH⁺	Hydroxylamine cation
392	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
393	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
394	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
395	CH₃OH⁺	Methyl alcohol cation	²A	C₁
396	CH₃SH⁺	Methanethiol cation	²A^"	C_s
397	NH₂OH₂⁺	protonated hydroxylamine
398	NH₃OH⁺	N-protonated hydroxylamine
399	NaF⁺	sodium fluoride cation	²Σ	C_∞v
400	LiF^-	lithium fluoride anion	²Σ	C_∞v
401	LiF⁺	lithium fluoride cation	²Π	C_∞v
402	BeF	Beryllium monofluoride	²Σ	C_∞v
403	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
404	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
405	BeCl	beryllium monochloride	²Σ	C_∞v
406	MgF	Magnesium monofluoride	²Σ	C_∞v
407	MgCl	magnesium monochloride	²Σ	C_∞v
408	CaCl	calcium monochloride	²Σ	C_∞v
409	TiCl	Titanium Monochloride	⁴Σ	C_∞v
410	ZnF	Zinc monofluoride	²Σ	C_∞v
411	ZnCl	Zinc monochloride	²Σ	C_∞v
412	CaBr	Calcium monobromide
413	BCl^-	boron monochloride anion	²Π	C_∞v
414	BCl⁺	boron monochloride cation	²Σ	C_∞v
415	AlCl^-	aluminum monochloride anion	²Π	C_∞v
416	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
417	GaF	Gallium monofluoride	¹Σ	C_∞v
418	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
419	GaCl	Gallium monochloride	¹Σ_G	C_∞v
420	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
421	CF	Fluoromethylidyne	²Π	C_∞v
422	CF^-	carbon monofluoride anion	³Σ	C_∞v
423	CCl	carbon monochloride	²Π	C_∞v
424	SiF	silicon monofluoride	²Π	C_∞v
425	SiF^-	silicon monofluoride anion	³Σ	C_∞v
426	SiCl	Clorosilylidyne	²Π	C_∞v
427	CBr	Carbon monobromide	²Π	C_∞v
428	GeF	Germanium monofluoride	²Π	C_∞v
429	GeCl	Germanium monochloride	²Π	C_∞v
430	SiBr	Silicon monobromide	²Π	C_∞v
431	SiBr⁺	Silicon monobromide cation
432	NF	nitrogen fluoride	³Σ	C_∞v
433	NF^-	nitrogen monofluorine anion	²Π	C_∞v
434	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
435	NCl	nitrogen monochloride	³Σ	C_∞v
436	NCl^-	nitrogen monochloride anion	²Π	C_∞v
437	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
438	PF	phosphorus monofluoride	³Σ	C_∞v
439	PCl	phosphorus chloride	³Σ	C_∞v
440	AsF	Arsenic monofluoride	³Σ	C_∞v
441	NBr	nitrogen monobromide	³Σ^-	C_∞v
442	AsCl	Arsenic monochloride	³Σ	C_∞v
443	PBr	Phosphorus monobromide
444	FO	Oxygen monofluoride	²Π	C_∞v
445	ClO	Monochlorine monoxide	²Π	C_∞v
446	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
447	SF	Monosulfur monofluoride	²Π	C_∞v
448	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
449	SCl	sulfur monochloride	²Π	C_∞v
450	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
451	BrO	Bromine monoxide	²Π	C_∞v
452	BrO⁺	Bromine monoxide cation
453	SeF	Selenium monofluoride	²Π	C_∞v
454	SBr	Sulfur monobromide radical
455	SBr⁺	Sulfur monobromide cation
456	SeCl	Selenium monochloride	²Π	C_∞v
457	SeBr	Selenium monobromide
458	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
459	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
460	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
461	ClF⁺	clorine monofluoride cation	²Π	C_∞v
462	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
463	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
464	BrCl^-	bromine chloride anion	²Σ	C_∞v
465	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
466	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
467	HCF	Fluoromethylene	³A^"	C_s
468	HCCl	Chloromethylene	³A^"	C_s
469	CHBr	bromomethylene	³A^"	C_s
470	HOCl⁺	hypochlorous acid cation
471	HOBr⁺	Hypobromous acid cation	²A^"	C_s
472	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
473	CH₂Br	bromomethyl radical	²A^'	C_s
474	CH₂Br	bromomethyl radical
475	CH₂F	fluoromethyl radical	²A	C_s
476	CH₂Cl	chloromethyl radical	²A^'	C_s
477	CH₂Cl	chloromethyl radical	²B₁	C_2v
478	CH₃F⁺	methyl fluoride cation
479	CH₃Cl⁺	Methyl chloride cation
480	CH₃Br	methyl bromide	¹A₁	C_3v
481	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
482	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
483	Li₃	Lithium trimer	²B₂	C_2v
484	C₃	carbon trimer	¹A₁	C_2v
485	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
486	C₃H₃	cyclopropenyl radical	²A^'	C_s
487	C₃H₃	Propargyl radical	²B₁	C_s
488	C₃H₃^-	Propargyl anion	¹A^'	C_s
489	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
490	C₃H₅	Allyl radical	²A₂	C_2v
491	C₃H₅	Allyl radical	²A^"	C_s
492	CH₃CHCH	1-propenyl radical	²A^'	C_s
493	C₃H₇	n-Propyl radical	²A^"	C₁
494	CH₃CHCH₃	Isopropyl radical	²A	C₂
495	LiCN	lithium cyanide	¹Σ	C*V LiCN
496	ZnCN	Zinc monocyanide	²Σ	C_∞v
497	ZnNC	Zinc isocyanide	²Σ	C_∞v
498	CNN	Diazocarbene
499	NCN	Cyanoimidogen	³Σ_g	D_∞h
500	N₃	azide radical	²Π_g	D_∞h
501	N₃⁺	azide cation	³Σ_g	D_∞h
502	N₃⁺	azide cation	³Σ	C_∞v
503	HCCN	cyanomethylene	³A^"	C_s
504	HCCN	cyanomethylene	³Σ	C_∞v
505	HCCN	cyanomethylene
506	HN₃	hydrogen azide	¹A^'	C_s
507	HN₃⁺	Hydrazoic acid cation
508	CH₃CN^-	acetonitrile anion	²E	C_3v
509	CH₃CN^-	acetonitrile anion	²A^'	C_s
510	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
511	HCNCH₂⁺	2H-Azirine cation
512	CH₂CHNH	vinylazine	²A^"	CS cis
513	CH₂CHNH	vinylazine	²A^"	CS trans
514	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
515	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
516	LiO₂	Lithium dioxide
517	NaO₂	Sodium superoxide
518	CCO	Dicarbon monoxide	³Σ	C_∞v
519	NCO	isocyanato radical	²Π	C_∞v
520	SCN	thiocyanato radical	²Π	C_∞v
521	BO₂	Boron dioxide	²A^'	D_∞h
522	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
523	N₂O^-	Nitrous oxide anion	²A^'	C_s
524	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
525	CO₂^-	Carbon dioxide anion	²A₁	C_2v
526	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
527	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
528	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
529	CS₂^-	Carbon disulfide anion	²A₁	C_2v
530	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
531	NO₂	Nitrogen dioxide	²A₁	C_2v
532	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
533	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
534	NSO	sulfinyl amidogen
535	PO₂	Phosphorus dioxide	²A₁	C_2v
536	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
537	SNO	Nitrogen oxide sulfide
538	AsO₂	Aresenic dioxide	²A₁	C_2v
539	O₃^-	Ozone anion	²B₁	C_2v
540	O₃⁺	Ozone cation	²A₁	C_2v
541	SO₂	Sulfur dioxide	¹A₁	C_2v
542	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
543	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
544	S₃^-	Sulfur trimer anion	²B₁	C_2v
545	S₃⁺	Sulfur trimer cation	²B₂	C_2v
546	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
547	HCCO	ketenyl radical	²Π	C_∞v
548	HCCO	ketenyl radical	²A^"	C_s
549	HCOO	formate neutral radical	²A^'	C_s
550	HOCO	Hydrocarboxyl radical	¹A^'	cis
551	HOCO	Hydrocarboxyl radical	¹A^'	trans
552	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
553	HNO₂⁺	nitrous acid cation	²A^'	C_s
554	CH₂CO⁺	Ketene cation	²B₁	C_2v
555	CH₂CHO	Vinyloxy radical	²A^"	C_s
556	CH₃CO	Acetyl radical	²A^'	C_s
557	CH₂OOH	CH2OOH radical	²A	C₁
558	CH₃OO	methylperoxy radical	²A^"	C_s
559	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
560	C₂H₄O⁺	ethylene oxide cation
561	CH₃CHO⁺	acetaldehyde cation
562	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
563	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
564	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
565	CH₃CH₂O	Ethoxy radical	²A^'	C_s
566	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
567	CH₃OCH₂	methoxymethyl radical	²A	C₁
568	CH₃CH₂SH	ethanethiol	¹A^'	C_s
569	CH₃SCH₃⁺	dimethyl sulfide cation
570	CuF₂	Copper difluoride	²Π_g	D_∞h
571	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
572	FCO	Carbonyl fluoride	²A^'	C_s
573	ClCO	carbonyl monochloride	²A^'	C_s
574	BF₂	Boron difluoride radical	²A₁	C_2v
575	BrNO	Nitrosyl bromide	¹A^'	C_s
576	CF₂	Difluoromethylene	³B₁	C_2v
577	CF₂^-	Difluoromethylene anion	²B₁	C_2v
578	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
579	SiF₂	Silicon difluoride	¹A₁	C_2v
580	SiF₂	Silicon difluoride	³B₁	C_2v
581	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
582	CCl₂^-	dichloromethylene anion	²B₁	C_2v
583	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
584	CBr₂	dibromomethylene	³B₁	C_2v
585	FOO	Dioxygen monofluoride radical	²A^"	C_s
586	FOO⁺	Fluorine dioxide cation
587	ClOO	chloroperoxy radical	²A^"	C_s
588	ClOO⁺	chloroperoxy cation	¹A^'	C_s
589	OClO	Chlorine dioxide	²B₁	D_∞h
590	OClO^-	Chlorine dioxide anion	¹A^'	C_s
591	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
592	ClSO	Sulfur chloride oxide	²A^"	C_s
593	ClS₂	Sulfur chloride	²A^"	C_s
594	BrOO	Bromine dioxide
595	OBrO	Bromine dioxide radical	²B₁	C_2v
596	NF₂	Difluoroamino radical	²B₁	C_2v
597	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
598	PF₂	Phosphorus difluoride
599	SF₂^-	sulfur difluoride anion	²A^'	C_s
600	SF₂^-	sulfur difluoride anion	²Π	D_∞h
601	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
602	BrOCl	Bromine hypochlorite	¹A^'	C_s
603	BrOBr	Bromine oxide	¹A₁	C_2v
604	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
605	HFCO⁺	formyl fluoride cation	²A^'	C_s
606	COHCl	Formyl chloride	¹A^'	C_s
607	COHBr	Formyl bromide	¹A^'	C_s
608	CHCl₂	dichloromethyl radical	²B₁	C_2v
609	CHCl₂	dichloromethyl radical	²A^'	C_s
610	CHF₂	difluoromethyl radical	²A	C_s
611	CHFCl	Chlorofluoromethyl radical
612	CHBr₂	dibromomethyl radical
613	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
614	CH₃OCl	methyl hypochlorite	¹A^'	C_s
615	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
616	CHClCH₃	1-chloroethyl radical	²A	C₁
617	C₄	Carbon tetramer	³Σ_g	D_∞h
618	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
619	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
620	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
621	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
622	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
623	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
624	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
625	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
626	NO₃	Nitrogen trioxide	²B₂	one long, two short
627	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
628	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
629	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
630	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
631	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
632	HSO₃	Hydroxysulfonyl radical	²A	C₁
633	C₂H₂O₂	Ethanedial	¹A_g	C_2h
634	CH₃COCH₂	Acetonyl radical	²A^"	C_s
635	C₂H₅OO	ethylperoxy radical	²A^'	C_s
636	CH₃COCH₃^-	acetone anion	²A^'	C_s
637	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
638	BrONO	Bromine nitrite	¹A^'	CS trans
639	CF₂O⁺	Carbonic difluoride cation
640	COFCl	Carbonic chloride fluoride	¹A^'	C_s
641	COBr₂	Carbonic dibromide	¹A₁	C_2v
642	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
643	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
644	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
645	BF₃⁺	boron trifluoride cation	²B₂	C_2v
646	BF₃⁺	boron trifluoride cation
647	BCl₃⁺	Boron Trichloride cation
648	CF₃	Trifluoromethyl radical	²A₁	C_3v
649	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
650	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
651	CF₂Cl	difluorochloromethyl radical
652	SiF₃	Silicon trifluoride radical	²A₁	C_3v
653	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
654	CFCl₂	dichlorofluoromethyl radical
655	CCl₃	Trichloromethyl radical	²A₁	C₃
656	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
657	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
658	CBr₃	tribromomethyl radical
659	NF₃	Nitrogen trifluoride	¹A₁	C_3v
660	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
661	NF₃^-	Nitrogen trifluoride anion	²A	C_s
662	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
663	SF₃	Sulfur trifluoride	²A^'	C_s
664	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
665	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
666	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
667	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
668	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
669	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
670	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
671	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
672	C₅H₇	cyclopentenyl radical	²A₂	C_2v
673	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
674	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
675	C₄H₄N	pyrrolide radical	²A₂	C_2v
676	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
677	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
678	CBr₄	Carbon tetrabromide	¹A₁	T_d
679	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
680	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
681	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
682	C₆H₅	phenyl	²A₁	C_2v
683	SF₅	Sulfur pentafluoride	²A₁	C_4v
684	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
685	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
686	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
687	C₆H₅CH₂	benzyl radical	²B₁	C_s
688	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
689	C₆H₁₃N	cyclohexanamine	¹A	C₁
690	C₆H₅O	phenoxy radical	²B₁	C_2v
691	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
692	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
693	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
694	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
695	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	D₂	Deuterium diatomic	d2
4	H₂	Hydrogen diatomic	h2
5	HD	Deuterium hydride	hd
6	H₃⁺	hydrogen trimer cation	h3+
7	He	Helium atom	he
8	HeH	Helium hydride	heh
9	Li^-	Lithium atom anion	li-
10	Na⁺	Sodium atom cation	na+
11	LiH	Lithium Hydride	lih
12	NaH	sodium hydride	nah
13	NaH^-	sodium hydride anion	nah-
14	Be	Beryllium atom	be
15	Be^-	Beryllium atom anion	be-
16	Mg	Magnesium atom	mg
17	Ca	Calcium atom	ca
18	Zn	Zinc atom	zn
19	Zn^-	Zinc atom anion	zn-
20	Zn⁺	Zinc atom cation	zn+
21	BeH^-	berylium monohydride anion	beh-
22	BeH⁺	beryllium monohydride cation	beh+
23	MgH^-	magnesium monohydride anion	mgh-
24	MgH⁺	magnesium monohydride cation	mgh+
25	CaH⁺	Calcium monohydride cation	cah+
26	ZnH⁺	Zinc, protonated	znh+
27	BeH₂	beryllium dihydride	beh2
28	MgH₂	magnesium dihydride	mgh2
29	CaH₂	Calcium Hydride	cah2
30	ZnH₂	Zinc hydride	znh2
31	B^-	Boron atom anion	b-
32	BH	Boron monohydride	bh
33	BH⁺	boron monohydride cation	bh+
34	AlH	aluminum monohydride	alh
35	ScH	Scandium monohydride	sch
36	GaH	Gallium monohydride	gah
37	BH₂⁺	Boron dihydride cation	bh2+
38	BH₃	boron trihydride	bh3
39	BH₃^-	boron trihydride anion	bh3-
40	AlH₃	aluminum trihydride	alh3
41	ScH₃	Scandium trihydride	sch3
42	GaH₃	Gallium trihydride	gah3
43	AlH₄^-	Aluminum tetrahydride anion	alh4-
44	C^-	Carbon atom anion	c-
45	Ti	Titanium atom	ti
46	Ti^-	Titanium atom anion	ti-
47	Ti⁺	Titanium atom cation	ti+
48	Sn	Tin atom	sn
49	Sn⁺	Tin cation	sn+
50	CH^-	methylidyne anion	ch-
51	CH⁺	Methylidyne cation	ch+
52	SiH⁺	silicon monohydride cation	sih+
53	GeH⁺	Germaniun monohyrdide cation	geh+
54	SiH₂	silicon dihydride	sih2
55	CD₄	methane-d4	cd4
56	CH₂D₂	methane-d2	ch2d2
57	CH₃D	methane-d	ch3d
58	CH₄	Methane	ch4
59	CH₄^-	Methane anion	ch4-
60	CH₄⁺	Methane cation	ch4+
61	CHD₃	methane-d3	chd3
62	SiH₂D₂	silane-d2	sih2d2
63	SiH₄	Silane	sih4
64	SiH₄⁺	Silane cation	sih4+
65	GeH₄	Germane	geh4
66	SnH₄	Stannane	snh4
67	SiH₅⁺	Silane, protonated	sih5+
68	Sb	Antimony atom	sb
69	PH^-	phosphorus monohydride anion	ph-
70	PH⁺	phosphorus monohydride cation	ph+
71	SbH	Antimony monohydride	sbh
72	NH₂^-	amino anion	nh2-
73	AsH₂⁺	Arsenic dihydride cation	ash2+
74	ND₃	Ammonia-d3	nd3
75	NH₃	Ammonia	nh3
76	PH₃	Phosphine	ph3
77	AsH₃	Arsine	ash3
78	SbH₃	Stibine	sbh3
79	AsH₄⁺	Arsonium	ash4+
80	NH₄⁺	ammonium cation	nh4+
81	PH₄⁺	phosphonium cation	ph4+
82	Cr	Chromium atom	cr
83	Te	Tellurium atom	te
84	Te⁺	Tellurium atom cation	te+
85	OH^-	hydroxide anion	oh-
86	HSe^-	selenium monohydride anion	hse-
87	TeH	Telluryl radical	teh
88	D₂O	Deuterium oxide	d2o
89	H₂O	Water	h2o
90	HDO	Water-d1	hdo
91	D₂S	Hydrogen sulfide-d2	d2s
92	H₂S	Hydrogen sulfide	h2s
93	H₂Te	Hydrogen Telluride	h2te
94	H₃O⁺	hydronium cation	h3o+
95	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
96	Mn	Manganese atom	mn
97	I	Iodine atom	iodine
98	I^-	Iodine atom anion	iodine-
99	I⁺	Iodine atom cation	iodine+
100	DF	Hydrofluoric acid-d	df
101	HF	Hydrogen fluoride	hf
102	DCl	Hydrochloric acid-d	dcl
103	HCl	Hydrogen chloride	hcl
104	HI	Hydrogen iodide	hi
105	HI⁺	Hydrogen iodide cation	hi+
106	H₂F⁺	dihydrogen fluoride cation	h2f+
107	H₂Br⁺	protonated hydrogen bromide	h2br+
108	H₂I⁺	Iodonium	h2i+
109	Ne	Neon atom	ne
110	Ar	Argon atom	ar
111	Fe	Iron atom	fe
112	Kr	Krypton atom	kr
113	Xe	Xenon atom	xe
114	HeLi⁺	Helium Lithium cation	heli+
115	NeH⁺	neon hydrogen cation	neh+
116	KrH⁺	Protonated Krypton	krh+
117	XeH⁺	Xenon, protonated	xeh+
118	H₂Ar	H2 Ar dimer	h2ar
119	Co	Cobalt atom	cobalt
120	Ni	Nickel atom	ni
121	Li₂	Lithium diatomic	li2
122	NaLi	lithium sodium	lina
123	NaLi^-	lithium sodium anion	lina-
124	NaLi⁺	lithium sodium cation	lina+
125	LiK	Lithium Potassium	lik
126	Na₂	Sodium diatomic	na2
127	NaK	Sodium Potassium	nak
128	K₂	Potassium diatomic	k2
129	Cu₂	Copper diatomic	cu2
130	Be₂	Beryllium diatomic	be2
131	BeMg	Beryllium Magnesium	bemg
132	Mg₂	Magnesium diatomic	mg2
133	Mg₂^-	magnesium diatomic anion	mg2-
134	Mg₂⁺	magnesium diatomic cation	mg2+
135	Ca₂	Calcium diatomic	ca2
136	LiAl	Lithium Aluminum	lial
137	NaAl	Sodium aluminum	naal
138	B₂^-	Boron diatomic anion	b2-
139	LiBH₄	Lithium borohydride	libh4
140	B₂H₄	Diborane(4) D2d	b2h4
141	HBHHBH	Diborane(4) C2V	hbhhbh
142	B₂H₆	Diborane	b2h6
143	Al₂H₆	dialane	al2h6
144	Ga₂H₆	digallane	ga2h6
145	BC⁺	boron monocarbide cation	bc+
146	C₂	Carbon diatomic	c2
147	Si₂^-	silcon diatomic anion	si2-
148	Si₂⁺	silcon diatomic cation	si2+
149	C₂H^-	Ethynyl anion	c2h-
150	C₂H⁺	Ethynyl cation	c2h+
151	C₂H₂	Acetylene	c2h2
152	Si₂H₂	disilyne	si2h2
153	CuCH₃	monomethyl copper	cuch3
154	CH₂BH	methyleneborane	ch2bh
155	C₂H₃^-	vinyl anion	c2h3-
156	C₂H₄	Ethylene	c2h4
157	CH₂SiH₂	silaethylene	ch2sih2
158	Si₂H₄	Disilene	si2h4
159	CH₃BH₂	methylborane	ch3bh2
160	C₂H₅^-	Ethyl anion	c2h5-
161	C₂H₅⁺	Ethyl cation	c2h5+
162	C₂H₆	Ethane	c2h6
163	CH₃SiH₃	methyl silane	ch3sih3
164	Si₂H₆	disilane	si2h6
165	GeH₃CH₃	methyl germane	geh3ch3
166	C₂H₇⁺	Ethane, protonated	c2h7+
167	BeN⁺	Beryllium mononitride cation	ben+
168	BN⁺	boron nitride cation	bn+
169	CN^-	cyanide anion	cn-
170	CN⁺	Cyano cation	cn+
171	CP^-	carbon monophosphide anion	cp-
172	CP⁺	carbon monophosphide cation	cp+
173	SiN^-	silicon mononitride anion	sin-
174	SiN⁺	silicon mononitride cation	sin+
175	TiN	Titanium mononitride	tin
176	N₂	Nitrogen diatomic	n2
177	PN	Phosphorus mononitride	pn
178	PN^-	phosphorus nitride anion	pn-
179	PN⁺	phosphorus nitride cation	pn+
180	P₂	Phosphorus diatomic	p2
181	P₂^-	phosphorus diatomic anion	p2-
182	P₂⁺	phosphorus diatomic cation	p2+
183	AsN	Arsenic mononitride	asn
184	AsP	Arsenic monophosphide	asp
185	SbN	Antimony nitride	sbn
186	As₂	Arsenic diatomic	as2
187	HNC	hydrogen isocyanide	hnc
188	HCN	Hydrogen cyanide	hcn
189	HCN^-	Hydrogen cyanide anion	hcn-
190	HCP	Phosphaethyne	hcp
191	NNH⁺	Dinitrogen monohydride cation	nnh+
192	HPO	Hydrogen phosphorus oxide	hpo
193	LiNH₂	lithium amide	linh2
194	HBNH	Boranimine	hbnh
195	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
196	HCNH⁺	N-protonated HCN	hcnh+
197	H₂NN	Isodiazene	h2nn
198	N₂H₂	(E)-diazene	n2h2
199	N₂H₂	(Z)-Diazene	n2h2z
200	CH₂NH	Methanimine	ch3n
201	CHNH₂	aminomethylene	chnh2
202	CH₂PH	Phosphaethene	ch3p
203	BH₂NH₂	Boranamine	bh2nh2
204	CH₂NH₂⁺	methyleneamine cation	ch2nh2+
205	N₂H₄	Hydrazine	n2h4
206	P₂H₄	Diphosphine	p2h4
207	CH₃NH₂	methyl amine	ch3nh2
208	CH₃PH₂	Methyl phosphine	ch3ph2
209	SiH₃NH₂	Silane, amino	sih3nh2
210	N₂H₅⁺	protonated hydrazine	n2h5+
211	BH₃PH₃	borane phosphine	bh3ph3
212	BH₃NH₃	borane ammonia	bh3nh3
213	CH₃NH₃⁺	protonated methylamine	ch3nh3+
214	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
215	NH₃NH₃	Ammonia Dimer	nh3nh3
216	N₂H₇⁺	ammonia ammonium dimer	n2h7+
217	NaO^-	sodium oxide anion	nao-
218	NaO⁺	sodium oxide cation	nao+
219	BeO	beryllium oxide	beo
220	BeS	beryllium sulfide	bes
221	MgO	magnesium oxide	mgo
222	MgO^-	magnesium oxide anion	mgo-
223	MgO⁺	magnesium oxide cation	mgo+
224	CaO	Calcium monoxide	cao
225	MgS	magnesium sulfide	mgs
226	MgS^-	magnesium sulfide anion	mgs-
227	MgS⁺	magnesium sulfide cation	mgs+
228	CaS	Calcium sulfide	cas
229	ZnO	zinc monoxide	zno
230	ZnS	Zinc sulfide	zns
231	BeS^-	Beryllium monosulfide anion	bes-
232	AlO^-	Aluminum monoxide anion	alo-
233	AlO⁺	aluminum monoxide cation	alo+
234	BS^-	boron monosulfide anion	bs-
235	BS⁺	boron monosulfide cation	bs+
236	AlS^-	aluminum monosulfide anion	als-
237	AlS⁺	aluminum monosulfide cation	als+
238	BO⁺	boron monoxide cation	bo+
239	CO	Carbon monoxide	co
240	CS	carbon monosulfide	cs
241	CS^-	carbon monosulfide anion	cs-
242	CS⁺	carbon monosulfide cation	cs+
243	SiO	Silicon monoxide	sio
244	SiO^-	silicon monoxide anion	sio-
245	SiO⁺	silicon monoxide cation	sio+
246	SiS	silicon monosulfide	sis
247	SiS^-	silicon monosulfide anion	sis-
248	SiS⁺	silicon monosulfide cation	sis+
249	CSe	Carbon monoselenide	cse
250	CSe^-	Carbon monoselenide anion	cse-
251	CSe⁺	Carbon monoselenide cation	cse+
252	GeO	Germanium monoxide	geo
253	GeS	Germanium monosulfide	ges
254	SiSe	Silicon Monoselenide	sise
255	GeSe	Germanium monoselenide	gese
256	NO⁺	nitric oxide cation	no+
257	NS⁺	nitrogen sulfide cation	ns+
258	PO^-	phosphorus monoxide anion	po-
259	PO⁺	phosphorus monoxide cation	po+
260	PS^-	phosphorus monosulfide anion	ps-
261	PS⁺	phosphorus monosulfide cation	ps+
262	O₂^--	dioxygen dianion	o2--
263	SO^-	sulfur monoxide anion	so-
264	S₂^-	sulfur diatomic anion	s2-
265	S₂⁺	sulfur diatomic cation	s2+
266	SeO^-	selenium monoxide anion	seo-
267	SeO⁺	selenium monoxide cation	seo+
268	SeS	Selenium monosulfide	ses
269	SeS^-	selenium monosulfide anion	ses-
270	SeS⁺	selenium monosulfide cation	ses+
271	TeO	Tellurium monoxide	teo
272	Se₂^-	selenium diatomic anion	se2-
273	Se₂⁺	selenium diatomic cation	se2+
274	Te₂	Tellurium diatomic	te2
275	LiOH	lithium hydroxide	lioh
276	NaOH	sodium hydroxide	naoh
277	KOH	Potassium hydroxide	koh
278	CaOH	Calcium monohydroxide	caoh
279	HBO	Boron hydride oxide	hbo
280	HBS	hydrogen boron sulfide	hbs
281	COH⁺	Carbon Monoxide, protonated	coh+
282	HCS^-	Thioformyl anion	hcs-
283	HNS	Sulfur imide	hns
284	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
285	H₂CO	Formaldehyde	h2co
286	HOCH	hydroxycarbene	hoch
287	H₂CS	Thioformaldehyde	h2cs
288	H₂CSe	Selenoformaldehyde	h2cse
289	H₂O₂	Hydrogen peroxide	h2o2
290	H₂OO	water oxide	h2oo
291	HOSH	hydrogen thioperoxide	hosh
292	H₂S₂	Disulfane	h2s2
293	H₂Se₂	hydrogen diselenide	h2se2
294	CH₂OH⁺	hydroxymethyl cation	ch2oh+
295	CH₃O^-	methoxy anion	ch3o-
296	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
297	NH₂OH	hydroxylamine	nh2oh
298	NH₃O	Ammonia Oxide	nh3o
299	H₂POH	Phosphinous acid	h2poh
300	H₃PO	Phosphine oxide	h3po
301	NH₂SH	Thiohydroxylamine	nh2sh
302	NH₃S	sulfidoazane	nh3s
303	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
304	CH₃OH	Methyl alcohol	ch3oh
305	CH₃SH	Methanethiol	ch3sh
306	SiH₃OH	silanol	sih3oh
307	CH₃SeH	Methane selenol	ch3seh
308	H₂OH₂O	water dimer	h2oh2o
309	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
310	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
311	H₂ONH₃	Water Ammonia Dimer	h2onh3
312	H₅O₂⁺	Dihydroxonium ion	h5o2+
313	LiF	lithium fluoride	lif
314	LiCl	lithium chloride	licl
315	LiCl^-	lithium chloride anion	licl-
316	LiCl⁺	lithium chloride cation	licl+
317	NaF	sodium fluoride	naf
318	NaF^-	sodium fluoride anion	naf-
319	KF	Potassium Fluoride	kf
320	NaCl	Sodium Chloride	nacl
321	NaCl^-	sodium chloride anion	nacl-
322	NaCl⁺	sodium chloride cation	nacl+
323	KCl	Potassium Chloride	kcl
324	CuF	Copper monofluoride	cuf
325	LiBr	Lithium Bromide	libr
326	LiBr^-	lithium bromide anion	libr-
327	LiBr⁺	lithium bromide cation	libr+
328	CuCl	Copper monochloride	cucl
329	NaBr	Sodium Bromide	nabr
330	NaBr^-	sodium bromide anion	nabr-
331	NaBr⁺	sodium bromide cation	nabr+
332	KBr	Potassium Bromide	kbr
333	LiI	Lithium Iodide	lii
334	NaI	Sodium Iodide	nai
335	KI	Potassium Iodide	ki
336	MgF^-	magnesium fluoride anion	mgf-
337	MgF⁺	magnesium fluoride cation	mgf+
338	CaF	Calcium monofluoride	caf
339	MgCl^-	magnesium monochloride anion	mgcl-
340	MgCl⁺	magnesium monochloride cation	mgcl+
341	ZnF^-	Zinc monofluoride anion	znf-
342	ZnF⁺	Zinc monofluoride cation	znf+
343	BeCl^-	beryllium monochloride anion	becl-
344	BeCl⁺	beryllium monochloride cation	becl+
345	BF	Boron monofluoride	bf
346	BF^-	Boron monofluoride anion	bf-
347	BF⁺	Boron monofluoride cation	bf+
348	AlF	Aluminum monofluoride	alf
349	AlF^-	Aluminum monofluoride anion	alf-
350	AlF⁺	Aluminum monofluoride cation	alf+
351	BCl	boron monochloride	bcl
352	AlCl	Aluminum monochloride	alcl
353	ScF	Scandium monofluoride	scf
354	BBr	Boron monobromide	bbr
355	AlBr	Aluminum monobromide	albr
356	AlI	Aluminum monoiodide	ali
357	GaBr	Gallium monobromide	gabr
358	CF⁺	carbon monofluoride cation	cf+
359	CCl^-	carbon monochloride anion	ccl-
360	CCl⁺	carbon monochloride cation	ccl+
361	SiF⁺	silicon monofluoride cation	sif+
362	SiCl^-	silicon monochloride anion	sicl-
363	SiCl⁺	silicon monochloride cation	sicl+
364	GeF⁺	Germanium monofluoride cation	gef+
365	GeCl⁺	Germanium monochloride cation	gecl+
366	PF^-	phosphorus monofluoride anion	pf-
367	PF⁺	phosphorus monofluoride cation	pf+
368	PCl^-	phosphorus monochloride anion	pcl-
369	PCl⁺	phosphorus monochloride cation	pcl+
370	SbF	Antimony monofluoride	sbf
371	SbCl	Antimony monochloride	sbcl
372	FO^-	flourine oxide anion	fo-
373	FO⁺	fluorine monoxide cation	fo+
374	ClO^-	chlorine monoxide anion	clo-
375	SF^-	sulfur monofluoride anion	sf-
376	SCl^-	sulfur monochloride anion	scl-
377	BrO^-	Bromine monoxide anion	bro-
378	IO	Iodine monoxide	io
379	BrCl	Bromine monochloride	brcl
380	F₂	Fluorine diatomic	f2
381	ClF^-	clorine monofluoride anion	clf-
382	Cl₂	Chlorine diatomic	cl2
383	BrF	Bromine monofluoride	brf
384	BrF^-	bromine fluoride anion	brf-
385	BrF⁺	bromine fluoride cation	brf+
386	BrCl⁺	bromine chloride cation	brcl+
387	IF	Iodine monofluoride	if
388	Br₂	Bromine diatomic	br2
389	ICl	Iodine monochloride	icl
390	IBr	Iodine monobromide	ibr
391	I₂	Iodine diatomic	i2
392	I₂⁺	Iodine diatomic cation	i2+
393	HCF	Fluoromethylene	hcf
394	HCCl	Chloromethylene	hccl
395	HSiF	fluorosilylene	hsif
396	HSiCl	Chlorosilylene	hsicl
397	HSiBr	monobromosilylene	hsibr
398	CHBr	bromomethylene	chbr
399	HOF	Hypofluorous acid	hfo
400	DOCl	Hypochlorous acid-d	docl
401	HOCl	hypochlorous acid	hocl
402	HOBr	Hypobromous acid	hobr
403	HOI	Hypoiodous acid	hoi
404	F₂H⁺	Fluorine, protonated	f2h+
405	FHF	Hydrogen difluoride	fhf
406	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
407	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
408	Cl₂H⁺	Chlorine, protonated	cl2h+
409	CH₂F⁺	fluoromethyl cation	ch2f+
410	CH₂Cl⁺	chloromethyl cation	ch2cl+
411	NH₂F	monofluoroamine	nh2f
412	NH₂Cl	chloramine	nh2cl
413	H₂F₂	Hydrogen fluoride dimer	h2f2
414	CD₃F	methylfluoride-d3	cd3f
415	CH₃F	Methyl fluoride	ch3f
416	CD₃Cl	methyl chloride d3	cd3cl
417	CH₃Cl	Methyl chloride	ch3cl
418	SiH₃F	monofluorosilane	sih3f
419	SiH₃Cl	chlorosilane	sih3cl
420	GeH₃F	monofluorogermane	geh3f
421	GeH₃Cl	monochlorogermane	geh3cl
422	SiH₃Br	bromosilane	sih3br
423	CH₃I	methyl iodide	ch3i
424	SiH₃I	Silyl Iodide	sih3i
425	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
426	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
427	NH₄Cl	Ammonium chloride	nh4cl
428	LiNe⁺	Lithium Neon cation	line+
429	Ne₂	Neon diatomic	ne2
430	Ar₂	Argon diatomic	ar2
431	Li₃⁺	Lithium trimer cation	li3+
432	SiC₂	Silicon dicarbide	sic2
433	C₃H₃⁺	cyclopropenyl cation	cpr+
434	C₃H₄	cyclopropene	cprop
435	CH₂CCH₂	allene	allene
436	CH₃CCH	propyne	propyne
437	C₃H₅⁺	Allyl cation	allyl+
438	Zn(CH₃)₂	dimethyl zinc	dmz
439	C₃H₆	Cyclopropane	c3h6
440	CH₂CHCH₃	Propene	propene
441	C₃H₇⁺	cyclopropane, protonated	c3h7+
442	CH₃CHCH₃⁺	Isopropyl cation	prop2yl+
443	C₃H₈	Propane	propane
444	SiH₂(CH₃)₂	dimethylsilane	dms
445	Si₃H₈	trisilane	si3h8
446	NaCN	Sodium Cyanide	nacn
447	KCN	Potassium cyanide	kcn
448	CuCN	Copper cyanide	cucn
449	AlCN	Aluminum monocyanide	alcn
450	AlNC	Aluminum isocyanide	alnc
451	CN₂	3H-Diazirin-3-ylidene	cn2
452	N₃^-	azide anion	n3-
453	HCNN	diazomethyl radical	hcnn
454	HNCNH	diiminomethane	hncnh
455	CH₂N₂	diazirine	ch2n2
456	CH₂NN	diazomethane	ch2nn
457	NH₂CN	cyanamide	cyanamide
458	HNNNH⁺	1,2-Triazadienium	n2h3+
459	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
460	CH₃CN	Acetonitrile	ch3cn
461	CH₃NC	methyl isocyanide	ch3nc
462	CHNCH₂	2H-Azirine	c157164
463	CHNHCH	1H-Azirine	chnhch
464	H₂CCNH	Ethenimine	ch2cnh
465	H₂CNCH	methyleneaminomethylene	ch2nch
466	HCCNH₂	Ethynamine	hccnh2
467	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
468	NCNH₃⁺	Cyanamide, protonated	ncnh3+
469	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
470	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
471	NHCHNH₂	aminomethanimine	cn2h4
472	C₂H₅N	Aziridine	c2h5n
473	CH₂CHNH₂	aminoethene	aminoethene
474	CH₂NCH₃	N-methylmethanimine	nmm
475	CH₃CHNH	ethanimine	ethanimine
476	NH₂BHNH₂	diaminoborane	nh2bhnh2
477	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
478	C₂H₆N⁺	aziridine, protonated	c2h6n+
479	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
480	CH₃CH₂NH₂	Ethylamine	etam
481	CH₃NHCH₃	Dimethylamine	ch3nhch3
482	CH₃PHCH₃	dimethylphosphine	ch3phch3
483	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
484	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
485	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
486	Li₂O	dilithium oxide	li2o
487	Li₂S	dilithium sulfide	li2s
488	Na₂O	disodium monoxide	na2o
489	Na₂S	Sodium sulfide	na2s
490	CNO^-	fulminate	cno-
491	NCO^-	cyanate	nco-
492	SCN^-	thiocyanide anion	scn-
493	BO₂^-	Boron dioxide anion	bo2-
494	N₂O	Nitrous oxide	n2o
495	NNS	Nitrogen sulfide	nns
496	PPO	Phosphorus oxide phosphide	ppo
497	CO₂	Carbon dioxide	co2
498	OCS	Carbonyl sulfide	cos
499	SiO₂	silicon dioxide	sio2
500	CS₂	Carbon disulfide	cs2
501	TiO₂	Titanium dioxide	tio2
502	SiS₂	Silicon disulfide	sis2
503	GeO₂	Germanium dioxide	geo2
504	OCSe	Carbonyl selenide	ocse
505	SCSe	Carbon sulfide selenide	scse
506	GeS₂	Germanium disulfide	ges2
507	CSe₂	Carbon diselenide	cse2
508	SCTe	Carbon sulfide Telluride	scte
509	PO₂^-	Phosphorus dioxide anion	po2-
510	O₃	Ozone	o3
511	SSO	Disulfur monoxide	sso
512	S₃	Sulfur trimer	s3
513	SeO₂	Selenium dioxide	seo2
514	TeO₂	Tellurium Dioxide	teo2
515	CS₂H⁺	Carbon disulfide, protonated	cs2h+
516	HCNO	fulminic acid	hcno
517	HNCO	Isocyanic acid	hnco
518	HOCN	cyanic acid	hocn
519	HNCS	Isothiocyanic acid	hncs
520	HSCN	thiocyanic acid	hscn
521	HCO₂^-	formate anion	hco2-
522	HNNO	nitrosoazane	hnno
523	HNNO⁺	Nitrous oxide, N-protonated	hnno+
524	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
525	HNO₂	Nitrous acid	hno2
526	O₃H⁺	protonated ozone	o3h+
527	SO₂H⁺	protonated sulfur dioxide	so2h+
528	C₂H₂O	Oxirene	oxirene
529	CH₂CO	Ketene	ch2co
530	HCCOH	ethynol	hccoh
531	CH₂CS	Thioketene	ch2cs
532	Be(OH)₂	Beryllium hydroxide	beo2h2
533	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
534	NH₂NO	Nitrosamide	nh2no
535	CH₂O₂	Dioxirane	diox
536	H₂COO	Dioxymethyl radical	h2coo
537	H₂COO⁺	dioxymethyl cation	h2coo+
538	HCOOH	Formic acid	ch2o2
539	H₂O₃	Hydrogen trioxide	h2o3
540	HSSSH	trisulfane	hsssh
541	NaOCH₃	Sodium methoxide	naoch3
542	CH₂BOH	hydroxy(methylene)borane	ch2boh
543	BH₃CO	Borane carbonyl	bh3co
544	CH₃BO	Borane, methyloxo-	ch3bo
545	CH₂COH⁺	ketene, protonated	ch2coh+
546	CH₃CO^-	Acetyl anion	ch3co-
547	CH₃CO⁺	acetyl cation	ch3co+
548	CH₂NOH	formaldoxime	ch2noh
549	CH₃NO	nitrosomethane	ch3no
550	CHONH₂	formamide	formamide
551	CNOH₃	1,2-oxaziridine	cnoh3
552	HOCHNH	hydroxymethylimine	hochnh
553	CHSNH₂	thioformamide	chsnh2
554	NHCHSH	Methanimidothioic acid	nhchsh
555	CH₃OO^-	methylperoxy anion	ch3oo-
556	C₂H₄O	Ethylene oxide	c2h4o
557	CH₂CHOH	ethenol	ch2choh
558	CH₃CHO	Acetaldehyde	ch3cho
559	C₂H₄S	Thiirane	thiirane
560	CH₂CHSH	Ethenethiol	ch2chsh
561	CH₃CHS	Thioacetaldehyde	ch3chs
562	H₂CONH₂⁺	protonated formamide	h2conh2+
563	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
564	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
565	CH₂(OH)₂	methanediol	ch2o2h2
566	CH₃OOH	Methyl peroxide	ch3ooh
567	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
568	HSCH₂SH	Methanedithiol	ch4s2
569	H₂OH₂CO	water formaldehyde dimer	h2oh2co
570	C₂H₄OH⁺	ethylene oxide, protonated	c2h4oh+
571	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
572	NH₂CH₂OH	aminomethanol	nh2ch2oh
573	CH₃CH₂OH	Ethanol	etoh
574	CH₃OCH₃	Dimethyl ether	meome
575	CH₃SCH₃	Dimethyl sulfide	mesme
576	CH₃SeCH₃	dimethylselenide	dmse
577	CH₃OHH₂O	methanol water dimer	ch3ohh2o
578	H₂OCH₃OH	water methanol dimer	h2och3oh
579	CNF	iso cyanogen fluoride	cnf
580	FCN	Cyanogen fluoride	fcn
581	ClCN	chlorocyanogen	clcn
582	BrCN	Cyanogen bromide	brcn
583	ICN	Cyanogen iodide	icn
584	FBO	Boron monofluoride monoxide	fbo
585	BeF₂	Beryllium fluoride	bef2
586	MgF₂	Magnesium fluoride	mgf2
587	BeCl₂	Beryllium chloride	becl2
588	MgCl₂	Magnesium dichloride	mgcl2
589	CaCl₂	Calcium Chloride	cacl2
590	ZnCl₂	Zinc dichloride	zncl2
591	BeBr₂	Beryllium bromide	bebr2
592	CaBr₂	Calcium dibromide	cabr2
593	CaF₂	Calcium difluoride	caf2
594	FCO⁺	Carbonyl fluoride cation	fco+
595	FNO	Nitrosyl fluoride	fno
596	ClNO	Nitrosyl chloride	clno
597	FNS	Thionitrosyl fluoride	fns
598	FSN	Thiazyl fluoride	fsn
599	OPCl	Phosphorus oxychloride	opcl
600	INO	Nitrosyl iodide	ino
601	CF₂	Difluoromethylene	cf2
602	CFCl	chlorofluoromethylene	cfcl
603	CCl₂	dichloromethylene	ccl2
604	SiCl₂	Dichlorosilylene	sicl2
605	GeF₂	Germanium difluoride	gef2
606	GeCl₂	Germanium dichloride	gecl2
607	CBr₂	dibromomethylene	cbr2
608	PF₂⁺	Phosphorus difluoride cation	pf2+
609	FClO	chlorosyl fluoride	fclo
610	F₂O	Difluorine monoxide	f2o
611	ClOF	Chlorine hypofluorite	clof
612	SF₂	sulfur difluoride	sf2
613	Cl₂O	Dichlorine monoxide	cl2o
614	SCl₂	Sulfur dichloride	scl2
615	SeF₂	Selenium difluoride	sef2
616	SeCl₂	Selenium Dichloride	secl2
617	SBr₂	Sulfur dibromide	sbr2
618	SeBr₂	Selenium dibromide	sebr2
619	F₃^-	trifluoride anion	f3-
620	Cl₃^-	trichloride anion	cl3-
621	Br₃^-	tribromide anion	br3-
622	I₃^-	triiodide	i3-
623	SFCl	Sulfur chloride fluoride	sfcl
624	HCCF	Fluoroacetylene	hccf
625	HCCCl	Chloroacetylene	hcccl
626	HCCBr	bromoacetylene	hccbr
627	HFCO	formyl fluoride	hfco
628	BHF₂	Difluoroborane	bhf2
629	BHCl₂	Borane, dichloro-	bhcl2
630	CHF₂⁺	difluoromethyl cation	chf2+
631	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
632	CHCl₂⁺	dichloromethyl cation	chcl2+
633	HOClO	Chlorous acid	hoclo
634	NHF₂	difluoramine	nhf2
635	NHCl₂	dichloroamine	nhcl2
636	CH₂F₂	Methane, difluoro-	ch2f2
637	CH₂FCl	fluorochloromethane	ch2fcl
638	SiH₂F₂	difluorosilane	sih2f2
639	CH₂Cl₂	Methylene chloride	ch2cl2
640	CH₂BrF	Methane, bromofluoro-	ch2fbr
641	CH₂BrCl	Methane, bromochloro-	ch2clbr
642	CH₂FI	fluoroiodomethane	ch2fi
643	CH₂Br₂	dibromomethane	ch2br2
644	CH₂ClI	chloroiodomethane	ch2cli
645	CH₂BrI	bromoiodomethane	ch2bri
646	CH₂I₂	Diiodomethane	ch2i2
647	SiH₂Cl₂	dichlorosilane	sih2cl2
648	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
649	CH₂CHF⁺	fluoroethene cation	ch2chf+
650	C₂H₃Cl	Ethene, chloro-	ch2chcl
651	C₂H₃Br	vinyl bromide	c2h3br
652	C₂H₃I	Vinyl iodide	c2h3i
653	CH₂FOH	fluoromethanol	ch2foh
654	C₂H₅F	fluoroethane	c2h5f
655	CH₃CH₂Cl	Ethyl chloride	c2h5cl
656	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
657	C₂H₅Br	Ethyl bromide	etbr
658	C₂H₅I	Ethyl iodide	c2h5i
659	KrF₂	Krypton difluoride	krf2
660	XeF₂	Xenon difluoride	xef2
661	B₄H₁₀	Tetraborane(10)	b4h10
662	C₄⁺	Carbon tetramer cation	c4+
663	C₄H₂	Diacetylene	c4h2
664	C₂H₃CCH	1-Buten-3-yne	c2h3cch
665	C₄H₄	cyclobutadiene	cbd
666	C₄H₄	Tetrahedrane	c4h4
667	H₂CCCCH₂	Butatriene	h2cccch2
668	C₄H₆	1-Methylcyclopropene	c3100047
669	C₄H₆	Cyclobutene	c822355
670	C₄H₆	Methylenecyclopropane	c6142730
671	CH₂CCHCH₃	1,2-Butadiene	butad12
672	CH₂CHCHCH₂	1,3-Butadiene	c106990
673	CH₃CCCH₃	2-Butyne	c503173
674	CHCCH₂CH₃	1-Butyne	c107006
675	C₄H₈	methylcyclopropane	mcp
676	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
677	CH₂CHCH₂CH₃	1-Butene	bute1
678	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
679	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
680	B(CH₃)₃	trimethylborane	bme3
681	Al(CH₃)₃	trimethyl aluminum	tma
682	CH₃CH(CH₃)CH₃	Isobutane	isobutane
683	CH₃CH₂CH₂CH₃	Butane	butane
684	SiH(CH₃)₃	trimethylsilane	trimsi
685	Li₃N	trilithium nitride	li3n
686	C₂N₂	Cyanogen	c2n2
687	P₄	Phosphorus tetramer	p4
688	As₄	Arsenic tetramer	as4
689	HCCCN	Cyanoacetylene	hcccn
690	H₂CNCN	cyanamide, methylene	ch2ncn
691	HNCCNH	Ethenediimine	hnccnh
692	C₃H₃N	acrylonitrile	ch2chcn
693	CH₃N₃	methyl azide	ch3n3
694	NH₂CCNH₂	Diaminoacetylene	daa
695	NH₂CH₂CN	Aminoacetonitrile	aan
696	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
697	C₂H₅CN	ethyl cyanide	c2h5cn
698	CH₅N₃	Guanidine	guanidine
699	C₄H₆	Bicyclo[1.1.0]butane	c157335
700	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
701	H₂NCHCHNH₂	diaminoethylene	dae
702	CH₆N₃⁺	guanidinium	ch6n3+
703	C₃H₇N	Cyclopropylamine	cpram
704	CH₇N₃	triaminomethane	tam
705	C₃H₇N	Azetidine	azet
706	C₄H₈	cyclobutane	cbutane
707	C₂H₈N₂	Ethylenediamine	ethdiam
708	CH₃NHNHCH₃	dimethyl hydrazine	dmh
709	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
710	N(CH₃)₃	Trimethylamine	trimeam
711	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
712	P(CH₃)₃	trimethylphosphine	tmp
713	N(SiH₃)₃	trisilylamine	tsa
714	As(CH₃)₃	trimethyl arsine	tmas
715	(CH₃)₃NH⁺	protonated trimethyl amine	ptma
716	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
717	Li₂O₂	dilithium dioxide	li2o2
718	Na₂O₂	disodium dioxide	na2o2
719	K₂O₂	dipotassium dioxide	k2o2
720	C₃O	Tricarbon monoxide	c3o
721	B₂O₂	Diboron dioxide	b2o2
722	ONNO	NO dimer	onno
723	S₂N₂	Disulfur dinitride	s2n2
724	CO₃	Carbon trioxide	co3
725	CO₃^--	carbonate	co3--
726	CS₃^--	Carbonotrithioate	cs3--
727	NO₃^-	nitrate anion	no3-
728	SO₃	Sulfur trioxide	so3
729	SO₃^--	Sulfate dianion	so3--
730	SeO₃	selenium trioxide	seo3
731	S₄	Sulfur tetramer	s4
732	TeO₃	Tellurium trioxide	teo3
733	HCO₃^-	bicarbonate anion	hco3-
734	HNO₃	Nitric acid	hno3
735	NH₂NO₂	nitramide	nh2no2
736	C₂H₂CO	cyclopropenone	c2h2co
737	C₃H₂O	Propadienal	c3h2o
738	HCCCHO	2-propynal	hcccho
739	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
740	H₂CO₃	Carbonic acid	h2co3
741	H₂CS₃	thiocarbonic acid	h2cs3
742	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
743	H₂SO₃	Sulfurous acid	h2so3
744	C₂H₃NO	Nitrosoethylene	c2h3no
745	CH₃NCO	methylisocyante	ch3nco
746	HOCH₂CN	cyanomethanol	hoch2cn
747	CH₃COO^-	acetate anion	ch3coo-
748	CH₃NO₂	Methane, nitro-	ch3no2
749	CH₃ONO	Methyl nitrite	ch3ono
750	NH₂COOH	Carbamic acid	nh2cooh
751	H₃BO₃	Boric acid	h3bo3
752	H₃AlO₃	Aluminum hydroxide	h3alo3
753	H₃CO₃⁺	carbonic acid, protonated	h3co3+
754	C₃H₄O	2-Propyn-1-ol	c107197
755	C₃H₄O	allenol	c9000071
756	C₃H₄O	Cyclopropanone	cpone
757	C₃H₄O	Methylketene	c6004440
758	CH₂CHCHO	Acrolein	c3h4o
759	NH₂CONH₂	Urea	urea
760	NH₂CONH₂⁺	Urea cation	urea+
761	NH₂CSNH₂	Thiourea	thiourea
762	C₂H₄O₂	1,3-dioxetane	c2h4o2
763	CH₃COOH	Acetic acid	ch3cooh
764	CH₃OCHO	methyl formate	ch3ocho
765	CHOCH₂OH	hydroxy acetaldehyde	haa
766	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
767	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
768	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
769	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
770	HCOOHH₂O	Formic acid water dimer	hcoohh2o
771	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
772	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
773	CH₃C(OH)=NH	Ethaninidic acid	eia
774	CH₃CHNOH	Acetaldoxime	acetaldoxime
775	CH₃CONH₂	Acetamide	acetamide
776	HCONHCH₃	N-methylformamide	nmfa
777	CH₃CSNH₂	Ethanethioamide	ch3csnh2
778	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
779	H₂NCOHNH₂⁺	urea, protonated	ureah+
780	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	dmdiaze
781	C₃H₅OH	Cyclopropanol	cproh
782	C₃H₆O	2-Propen-1-ol	c107186
783	C₃H₆O	Acetone enol	enol
784	C₃H₆O	Oxetane	oxetane
785	C₃H₆O	Propylene oxide	prox
786	CH₃CH₂CHO	Propanal	propanal
787	CH₃COCH₃	Acetone	acetone
788	C₃H₆S	Thietane	thietane
789	C₃H₆S	Thiirane, methyl-	methiirane
790	CH₃CSCH₃	Thioacetone	ch3csch3
791	C₂H₆O₂	1,2-Ethanediol	ethdiol
792	CH₃OOCH₃	dimethylperoxide	dmp
793	CH₃SOCH₃	Dimethyl sulfoxide	dmso
794	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
795	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
796	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
797	HOCH₂CH₂NH₂	monoethanolamine	mea
798	C₃H₇OH	1-Propanol	proh
799	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
800	CH₃OC₂H₅	Ethane, methoxy-	etome
801	C₃H₇SH	1-Propanethiol	prsh
802	CH₃CHSHCH₃	2-Propanethiol	isoprsh
803	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
804	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
805	Li₂F₂	Lithium fluoride dimer	li2f2
806	Na₂F₂	Sodium Fluoride Dimer	na2f2
807	Na₂Cl₂	Disodium dichloride	na2cl2
808	C₂F₂	difluoroacetylene	c2f2
809	C₂Cl₂	dichloroacetylene	c2cl2
810	FNO₂	Nitryl fluoride	fno2
811	FONO	Nitrosyl hypofluorite	fono
812	ClNO₂	Nitryl chloride	clno2
813	ClONO	chlorine nitrite	clono
814	N₂F₂	(Z)-Difluorodiazene	n2f2_z
815	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
816	CF₂O	Carbonic difluoride	f2co
817	CCl₂O	Phosgene	cl2co
818	Cl₂CS	Thiophosgene	cl2cs
819	BF₃	Borane, trifluoro-	bf3
820	AlF₃	Aluminum trifluoride	alf3
821	BClF₂	Chlorodifluoroborane	bclf2
822	AlF₂Cl	Aluminum chloride difluoride	alclf2
823	ScF₃	Scandium trifluoride	ScF3
824	AlFCl₂	Aluminum dichloride fluoride	alcl2f
825	BCl₃	Borane, trichloro-	bcl3
826	GaF₃	Gallium trifluoride	gaf3
827	AlCl₃	Aluminum trichloride	alcl3
828	GaCl₃	Gallium trichloride	gacl3
829	BBr₃	Boron tribromide	bbr3
830	AlBr₃	Aluminum Bromide	albr3
831	ClO₃	Chlorine trioxide	clo3
832	ClO₃^-	chlorate anion	clo3-
833	BrO₃^-	Bromate anion	bro3-
834	SiCl₃	trichlorosilyl radical	sicl3
835	SiCl₃⁺	trichlorosilyl cation	sicl3+
836	FOOF	Perfluoroperoxide	foof
837	ClO₂F	Chloryl fluoride	clo2f
838	F₂SO	Thionyl Fluoride	f2so
839	ClOOCl	Dichlorine dioxide	cloocl
840	FSSF	Difluorodisulfane	fssf
841	S₂F₂	Thio-thionyl fluoride	s2f2
842	SOCl₂	thionyl chloride	socl2
843	SSCl₂	Thiothionyl chloride	sscl2
844	SeOCl₂	selenium oxychloride	seocl2
845	PF₃	Phosphorus trifluoride	pf3
846	NCl₃	nitrogen trichloride	ncl3
847	AsF₃	Arsenic trifluoride	asf3
848	PCl₃	Phosphorus trichloride	pcl3
849	SbF₃	Antimony Trifluoride	sbf3
850	AsCl₃	Arsenous trichloride	ascl3
851	SbCl₃	Antimony Trichloride	sbcl3
852	NBr₃	Nitrogen Tribromide	nbr3
853	PBr₃	Phosphorus tribromide	pbr3
854	AsBr₃	Arsenic tribromide	asbr3
855	NI₃	Nitrogen triiodide	ni3
856	PI₃	Phosphorus triiodide	pi3
857	ClSSCl	Disulfur dichloride	s2cl2
858	ClF₃	Chlorine trifluoride	clf3
859	BrF₃	Bromine trifluoride	brf3
860	IF₃	iodone trifluoride	if3
861	HClO₃	Chloric Acid	hclo3
862	CHF₃	Methane, trifluoro-	chf3
863	CHF₂Cl	difluorochloromethane	chf2cl
864	SiHF₃	trifluorosilane	sihf3
865	CHFCl₂	fluorodichloromethane	chfcl2
866	CDCl₃	trichloromethane-d	cdcl3
867	CHCl₃	Chloroform	chcl3
868	SiHCl₃	Trichlorosilane	sihcl3
869	CHFClBr	fluorochlorobromomethane	chfclbr
870	CHF₂I	difluoroiodomethane	chf2i
871	CHBr₂F	dibromofluoromethane	chbr2f
872	CHFClI	fluorochloroiodomethane	chfcli
873	CHCl₂I	dichloroiodomethane	chcl2i
874	CHBr₃	bromoform	chbr3
875	CHI₃	Iodoform	chi3
876	NF₃H⁺	protonated nitrogen trifluoride	nf3h+
877	AsF₃H⁺	Arsenic trifluoride, protonated	asf3h+
878	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
879	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
880	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
881	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
882	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
883	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
884	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
885	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
886	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
887	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
888	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
889	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-	chbrchbrz
890	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
891	CH₃COF	Acetyl fluoride	ch3cof
892	CH₃COCl	Acetyl Chloride	ch3cocl
893	C₂H₄F₂	1,2-difluoroethane	c2h4f2
894	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
895	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
896	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
897	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
898	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
899	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
900	CH₂CFCH₃	2-fluoropropene	2fpro
901	CH₂CHCH₂F	Allyl Fluoride	allylf
902	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
903	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
904	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
905	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
906	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
907	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
908	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
909	CH₂FCH₂CH₃	1-Fluoropropane	prf1
910	CH₃CHFCH₃	2-Fluoropropane	prf2
911	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
912	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
913	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
914	B₅H₉	pentaborane9	b5h9
915	C₅H₄	pentatetraene	ptrene
916	C₅H₅^-	cylopentadienyl anion	c5h5-
917	C₅H₆	1,3-Cyclopentadiene	c542927
918	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
919	C₅H₆	3-Penten-1-yne, (E)-	c2004695
920	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
921	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
922	C₅H₆	Cyclopropylacetylene	c6746947
923	C₅H₆	Propellane	propellane
924	C₅H₇	1,3-pentadienyl radical	pdyl
925	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
926	C₅H₈	1,2-Pentadiene	c591957
927	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
928	C₅H₈	1,3-Pentadiene, (E)-	c2004708
929	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
930	C₅H₈	1,4-Pentadiene	c591935
931	C₅H₈	1-pentyne	a1pentyne
932	C₅H₈	2,3-Pentadiene	c591968
933	C₅H₈	Bicyclo[1.1.1]pentane	bcp
934	C₅H₈	Cyclobutane, methylene-	c1120565
935	C₅H₈	Cyclopentene	c142290
936	C₅H₈	Ethenylcyclopropane	c693867
937	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
938	C₅H₁₀	1-Butene, 2-methyl-	c563462
939	C₅H₁₀	2-Butene, 2-methyl-	c513359
940	C₅H₁₀	2-Pentene, (E)-	c646048
941	C₅H₁₀	2-Pentene, (Z)-	c627203
942	C₅H₁₀	Cyclopentane	c287923
943	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
944	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
945	C₅H₁₂	Butane, 2-methyl-	buta2
946	C₅H₁₂	Pentane	pentane
947	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
948	Si(CH₃)₄	tetramethylsilane	tms
949	N₂O₃	Dinitrogen trioxide	n2o3
950	C₃H₂N₂	Malononitrile	c3h2n2
951	CH₂N₄	1H-Tetrazole	1htz
952	C₃H₃N₂^-	imidizolyl anion	im-
953	C₂H₃N₃	1H-1,2,4-Triazole	c288880
954	C₄H₄N^-	pyrrolide anion	c4h4n-
955	C₃H₄N₂	1H-Imidazole	1himidaz
956	C₃H₄N₂	1H-Pyrazole	1hpyraz
957	C₃H₄N₂	2H-Imidazole	imid2h
958	C₃H₄N₂	4H-Imidazole	imid4h
959	C₄H₅N	(E)-2-Butenenitrile	c627269
960	C₄H₅N	(Z)-2-Butenenitrile	c1190767
961	C₄H₅N	2H-pyrrole	pyrrole2
962	C₄H₅N	3H-pyrrole	pyrrole3
963	C₄H₅N	Cyclopropanecarbonitrile	c5500210
964	C₄H₅N	Pyrrole	pyrrole
965	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
966	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
967	C₄H₆N⁺	pyrrole, beta-protonated	bppyr
968	C₄H₆N⁺	pyrrole, protonated	ppyr
969	C₃H₆N₂	3-Aminopropionitrile	c151188
970	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
971	CH₃CH₂CH₂CN	Butanenitrile	c109740
972	C₅H₈	Bicyclo[2.1.0]pentane	c185944
973	C₅H₈	Spiropentane	c157404
974	C₄H₉N	Cyclobutylamine	cbam
975	C₄H₉N	Pyrrolidine	pyrrolidine
976	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
977	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
978	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
979	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
980	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
981	NH(C₂H₅)₂	diethylamine	dea
982	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
983	C₃O₂	Carbon suboxide	c3o2
984	B₂O₃	diboron trioxide	b2o3
985	MgCO₃	Magnesium Carbonate	mgco3
986	BeCO₃	Beryllium Carbonate	beco3
987	CaCO₃	Calcium Carbonate	caco3
988	ONONO	Nitrosyl nitrite	onono
989	PO₄^---	phosphate	po4---
990	SO₄^--	sulfate	so4--
991	HOONO₂	peroxy nitric acid	hoono2
992	HSO₄^-	bisulfate anion	hso4-
993	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
994	C₃H₂O₂	Propiolic acid	c3h2o2
995	CHOCOOH	oxo acetic acid	oaa
996	CHOOCHO	diformyl ether	choocho
997	H₂SO₄	Sulfuric acid	h2so4
998	H₂SeO₄	Selenic acid	h2seo4
999	C₃H₃NO	Isoxazole	isox
1000	C₃H₃NO	Oxazole	oxazole
1001	C₃H₃NS	Thiazole	thiazole
1002	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
1003	CH₃NO₃	Methyl nitrate	ch3no3
1004	H₃PO₄	Phosphoric Acid	h3po4
1005	C₄H₄O	Furan	furan
1006	C₄H₄O⁺	Furan cation	furan+
1007	CH₃COCCH	3-butyn-2-one	c1423605
1008	C₄H₄S	Thiophene	furans
1009	C₄H₄Se	selenophene	c4h4se
1010	C₃H₄O₂	β–Propiolactone	beta
1011	C₃H₄O₂	2-Propenoic acid	propenoic2
1012	C₃H₄O₂	Methyl glyoxal	megly
1013	C₃H₄O₂	propanedial	propanedial
1014	C₃H₄O₂	propenalol	propenalol
1015	HOCHCCHOH	allenediol	aldiol
1016	C₂H₄O₃	1,2,3-trioxolane	c2h4o3
1017	C₂H₄O₃	trioxolane124	triox
1018	HOCH₂COOH	Hydroxyacetic acid	hac
1019	CH₂CHCONH₂	Acrylamide	c79061
1020	CH₃OCH₂CN	Methoxyacetonitrile	c1738369
1021	CH₅N₃S	Hydrazinecarbothioamide	c79196
1022	H₂NCH₂COOH	Glycine	glycine
1023	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
1024	C₄H₆O	cis-2-butenal	butenal2c
1025	C₄H₆O	Cyclobutanone	cbutone
1026	C₄H₆O	Furan, 2,3-dihydro-	furan23h
1027	C₄H₆O	Furan, 2,5-dihydro-	furan25h
1028	CH₂CHOCHCH₂	Vinyl ether	vinylether
1029	CHOCHCHCH₃	2-Butenal	butenal2
1030	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
1031	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
1032	CH₂CHSCHCH₂	Divinyl sulfide	divis
1033	C₂H₆N₂O	Urea, methyl-	c598505
1034	C₃H₆O₂	1,3-Dioxolane	dioxolane
1035	CH₃CH₂COOH	Propanoic Acid	propanoic
1036	CH₃COOCH₃	methyl acetate	aame
1037	HCOOC₂H₅	Ethyl formate	faee
1038	C₂H₆O₂S	Dimethyl sulfone	c67710
1039	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
1040	C₃H₇NO	dimethylformamide	dmf
1041	C₃H₇NO	Propanamide	propanam
1042	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
1043	C₄H₈O	Cyclobutanol	c2919235
1044	C₄H₈O	Furan, tetrahydro-	thf
1045	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
1046	CH₃COCH₂CH₃	2-Butanone	buta2one
1047	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
1048	CHOCH₂CH₂CH₃	Butanal	butanal
1049	C₄H₈S	Thiophene, tetrahydro-	tht
1050	C₃H₈O₂	1,3-Propanediol	c504632
1051	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
1052	C₃H₈O₂	Methane, dimethoxy-	c109875
1053	C₃H₈O₂	Propylene glycol	c57556
1054	C₃H₈S₂	1,3-Propanedithiol	c109808
1055	C₄H₁₀O	1-Butanol	butanol1
1056	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
1057	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
1058	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
1059	C₄H₁₀O	Ethoxy ethane	etoet
1060	C₄H₁₀O	Methyl propyl ether	meopr
1061	C₄H₁₀O	Propane, 2-methoxy-	c598538
1062	C₄H₁₀O⁺	1-Butanol cation	butanol1+
1063	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	tbush
1064	C₂H₅SC₂H₅	Diethyl sulfide	etset
1065	C₄H₉SH	1-Butanethiol	bush
1066	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
1067	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
1068	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
1069	FNO₃	Fluorine nitrate	fno3
1070	ClONO₂	Chlorine nitrate	clono2
1071	BrONO₂	Bromine nitrate	brono2
1072	TiCl₄	Titanium tetrachloride	ticl4
1073	ClO₄^-	perchlorate anion	clo4-
1074	BF₄^-	tetrafluoroboron anion	bf4-
1075	ClFO₃	Perchloryl fluoride	clfo3
1076	SO₂F₂	Sulfuryl fluoride	so2f2
1077	SO₂Cl₂	Sulfuryl chloride	so2cl2
1078	F₃NO	Nitrogen trifluoride oxide	f3no
1079	F₃PO	Phosphoryl fluoride	pf3o
1080	Cl₃PO	Phosphoryl chloride	pcl3o
1081	CF₄	Carbon tetrafluoride	cf4
1082	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
1083	SiF₄	Silicon tetrafluoride	sif4
1084	CF₂Cl₂	difluorodichloromethane	cf2cl2
1085	TiF₄	Titanium tetrafluoride	tif4
1086	CFCl₃	Trichloromonofluoromethane	cfcl3
1087	CF₃Br	Bromotrifluoromethane	cf3br
1088	GeF₄	Germanium tetrafluoride	gef4
1089	CCl₄	Carbon tetrachloride	ccl4
1090	CCl₄⁺	Carbon tetrachloride cation	ccl4+
1091	SiCl₄	Silane, tetrachloro-	sicl4
1092	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
1093	CF₃I	trifluoroiodomethane	cf3i
1094	CBrCl₃	Methane, bromotrichloro-	cbrcl3
1095	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
1096	GeCl₄	Germanium Tetrachloride	gecl4
1097	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
1098	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
1099	CCl₃I	trichloroiodomethane	ccl3i
1100	CFBr₃	fluorotribromomethane	cfbr3
1101	CFClBrI	fluorochlorobromoiodomethane	cfclbri
1102	CBr₃Cl	tribromochloromethane	cbr3cl
1103	CF₂I₂	difluorodiiodomethane	cf2i2
1104	CCl₂I₂	dichlorodiiodomethane	ccl2i2
1105	SiBr₄	Silicon tetrabromide	sibr4
1106	CBr₃I	tribromoiododmethane	cbr3i
1107	GeBr₄	Germanium tetrabromide	gebr4
1108	CI₄	tetraiodomethane	ci4
1109	SiI₄	silicon tetraiodide	sii4
1110	ClOF₃	Chlorine trifluoride oxide	clof3
1111	SF₄	Sulfur tetrafluoride	sf4
1112	SeF₄	Selenium tetrafluoride	sef4
1113	SCl₄	Sulfur tetrachloride	scl4
1114	C₂HF₃	Trifluoroethylene	c2hf3
1115	CHClCCl₂	Trichloroethylene	chclccl2
1116	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
1117	HClO₄	perchloric acid	hclo4
1118	HSO₃F	Fluorosulfonic acid	hso3f
1119	CF₃OH	trifluoromethanol	cf3oh
1120	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
1121	CHClCCHCl	1,3-dichloroallene	chclcchcl
1122	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
1123	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
1124	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
1125	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
1126	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
1127	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
1128	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
1129	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
1130	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
1131	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
1132	SiH₃CCl₃	(trichloromethyl)silane	sih3ccl3
1133	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
1134	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
1135	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
1136	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
1137	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
1138	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
1139	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
1140	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
1141	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
1142	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
1143	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
1144	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
1145	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	bute2cl1
1146	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
1147	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
1148	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
1149	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
1150	C₄H₉F	1-fluorobutane	butaf1
1151	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
1152	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
1153	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
1154	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
1155	XeF₄	Xenon tetrafluoride	xef4
1156	C₂H₂N₂O	Furazan	furazan
1157	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
1158	NH₃BF₃	Amminetrifluoroboron	nh3bf3
1159	C₆H₂	hexatriyne	c6h2
1160	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
1161	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
1162	C₆H₄	Benzyne	benzyne
1163	C₆H₅^-	phenyl anion	phenyl-
1164	C₆H₆	Prismane	prismane
1165	C₆H₆	1,2,4,5-Hexatetraene	ht1245
1166	C₆H₆	2,4-Hexadiyne	hexadiyne
1167	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
1168	C₆H₆	Benzene	benzene
1169	C₆H₆	Benzvalene	bv
1170	C₆H₆	Dewar Benzene	dewar
1171	C₆H₆	Hexa-1,5-diene-3-yne	hdy153
1172	C₆H₆	Trimethylenecycopropane	tmcp
1173	C₆H₆⁺	Benzene cation	c6h6+
1174	C₆H₇⁺	benzene, protonated	c6h7+
1175	C₆H₈	(E)-hexa-1,3,5-triene	c821078
1176	C₆H₈	(E)-hexa-2,3,4-triene	c59660650
1177	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
1178	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
1179	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
1180	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
1181	C₆H₈	3-Methylenecyclopentene	c930267
1182	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
1183	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
1184	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
1185	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
1186	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
1187	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
1188	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
1189	C₆H₁₀	1,5-Hexadiene	c592427
1190	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
1191	C₆H₁₀	1-Hexyne	hexyne1
1192	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
1193	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
1194	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
1195	C₆H₁₀	2-Hexyne	c764352
1196	C₆H₁₀	3-Hexyne	hexyne3
1197	C₆H₁₀	cyclohexene	cyclohexene
1198	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
1199	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
1200	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
1201	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
1202	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
1203	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
1204	C₆H₁₂	(E)-2-Hexene	e2hexene
1205	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
1206	C₆H₁₂	(E)-hex-3-ene	e3hexene
1207	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
1208	C₆H₁₂	(Z)-hex-2-ene	z2hexene
1209	C₆H₁₂	(Z)-hex-3-ene	z3hexene
1210	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
1211	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
1212	C₆H₁₂	3-methylenepentane	c760214
1213	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
1214	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
1215	C₆H₁₂	Cyclohexane	cyclohexane
1216	C₆H₁₂	Cyclopentane, methyl-	c96377
1217	C₆H₁₂	Ethylcyclobutane	c4806615
1218	C₆H₁₂	hex-1-ene	hexene1
1219	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
1220	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
1221	C₆H₁₄	Hexane	hexane
1222	C₆H₁₄	Pentane, 2-methyl-	penta2
1223	C₆H₁₄	Pentane, 3-methyl-	penta3
1224	C₄N₂	2-Butynedinitrile	c4n2
1225	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
1226	C₄H₂N₂	Fumaronitrile	c4h2n2
1227	C₂H₂N₄	sym-tetrazine	ttz
1228	C₃H₃N₃	1,3,5-Triazine	triazine135
1229	CH₃N₅	5-Aminotetrazole	c4418615
1230	C₄H₄N₂	1,3-Diazine	diazine13
1231	C₄H₄N₂	Pyrazine	pyrazine
1232	C₄H₄N₂	Pyridazine	pyridazine
1233	C₄H₄N₂	Succinonitrile	c110612
1234	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
1235	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
1236	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
1237	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
1238	C₅H₅N	E-2,4-pentadienenitrile	bdcn
1239	C₅H₅N	Pyridine	pyridine
1240	B₃N₃H₆	borazine	borazine
1241	C₆H₆	Fulvene	fulvene
1242	C₅H₆N⁺	Pyridinium	c5h6n
1243	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
1244	C₅H₇N	(E)-2-Pentenenitrile	c26294984
1245	C₅H₇N	(E)-3-Pentenenitrile	c16529661
1246	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
1247	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
1248	C₅H₇N	Cyclobutanecarbonitrile	c4426113
1249	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
1250	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
1251	C₅H₉N	Pentanenitrile	c110598
1252	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
1253	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
1254	C₅H₁₁N	Cyclopentanamine	cypentam
1255	C₅H₁₁N	Piperidine	piper
1256	C₄H₁₂N₂	1,2-Butanediamine	c4426486
1257	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1258	Li₂CO₃	Lithium Carbonate	li2co3
1259	Na₂CO₃	Sodium Carbonate	na2co3
1260	C₂O₄^--	oxalate anion	c2o4
1261	MgSO₄	Magnesium Sulfate	mgso4
1262	N₂O₄	Dinitrogen tetroxide	n2o4
1263	C₃H₂O₃	vinylene carbonate	vica
1264	C₂H₂O₄	Oxalic Acid	oxalic
1265	C₂H₃NO₃	Oxamic acid	oxamic
1266	C₄H₄O₂	2(5H)-Furanone	furanone
1267	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1268	C₂H₄N₂O₂	Oxalamide	oxalamide
1269	C₂H₄N₂S₂	Ethanedithioamide	c79403
1270	C₂H₄CO₃	Ethylene carbonate	etco3
1271	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1272	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1273	C₂H₄O₄	Formic acid dimer	fadimer
1274	C₄H₅NO	3-Methylisoxazole	isox3m
1275	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1276	C₄H₅NS	4-Methylthiazole	c693958
1277	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
1278	C₅H₆O	2H-Pyran	pyran2
1279	C₅H₆O	2-methylfuran	furan2m
1280	C₅H₆O	3-Methylfuran	furan3m
1281	C₅H₆O	Pentadienal	pdal
1282	C₅H₆S	Thiophene, 2-methyl-	c554143
1283	C₅H₆S	Thiophene, 3-methyl-	c616444
1284	C₄H₆O₂	γ–Butyrolactone	c96480
1285	C₄H₆O₂	2,3-Butanedione	c431038
1286	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1287	C₄H₆O₂	Crotonic Acid	crot
1288	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1289	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1290	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1291	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1292	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1293	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1294	C₄H₆OS	Vinyl sulfoxide	c1115157
1295	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1296	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1297	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1298	C₃H₆O₃	1,3,5-Trioxane	trioxane
1299	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
1300	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1301	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1302	C₄H₇NO	2-Pyrrolidinone	c616455
1303	C₄H₇NO	Ethoxyacetonitrile	etoaccn
1304	C₄H₇NO	Methacrylamide	c79390
1305	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1306	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1307	C₃H₇ONO	Propyl nitrite	prono
1308	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1309	CH₃CH(NH₂)COOH	Alanine	alanine
1310	CH₃NHCH₂COOH	Sarcosine	sarcosine
1311	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1312	NH₂COOC₂H₅	Urethane	urethane
1313	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1314	C₅H₈O	Cyclopentanone	c120923
1315	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1316	C₅H₈O	Methyl cyclopropyl ketone	c765435
1317	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1318	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
1319	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1320	C₄H₈O₂	1,3-Dioxane	dioxan13
1321	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1322	C₄H₈O₂	1,4-Dioxane	dioxan14
1323	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1324	C₄H₈O₂	Ethyl acetate	c141786
1325	C₄H₈OS	s-Ethyl thioacetate	c625605
1326	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1327	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1328	C₄H₉NO	Butanamide	c541355
1329	C₄H₉NO	Propanamide, 2-methyl-	c563837
1330	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1331	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1332	C₅H₁₀O	2-methylbutyraldehyde	2meba
1333	C₅H₁₀O	2-Pentanone	mpk
1334	C₅H₁₀O	3-Pentanone	dek
1335	C₅H₁₀O	Cyclopentanol	c96413
1336	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1337	C₅H₁₀O	Pentanal	pal
1338	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1339	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1340	C₅H₁₀S	Cyclopentanethiol	c1679078
1341	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1342	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1343	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1344	C₄H₁₀O₂	1,3-Butanediol	budiol13
1345	C₄H₁₀O₂	1,4-Butanediol	budiol14
1346	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1347	C₄H₁₀OS	Diethyl sulfoxide	c70291
1348	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1349	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1350	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1351	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1352	C₅H₁₂O	1-Pentanol	pentanol1
1353	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1354	C₅H₁₂O	2-Pentanol	peol2
1355	C₅H₁₂O	3-Pentanol	pentan3ol
1356	C₅H₁₂O	Butane, 1-methoxy-	meobu
1357	C₅H₁₂O	Propane, 1-ethoxy-	proet
1358	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1359	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1360	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1361	C₅H₁₂S	1-Pentanethiol	c110667
1362	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1363	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1364	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1365	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1366	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1367	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1368	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1369	C₄F₂	difluorobutadiyne	c4f2
1370	ClCOClCO	Oxalyl chloride	oxcl
1371	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1372	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1373	B₂F₄	Diboron tetrafluoride	b2f4
1374	B₂Cl₄	Diboron tetrachloride	b2cl4
1375	C₂F₄	Tetrafluoroethylene	c2f4
1376	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1377	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
1378	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
1379	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
1380	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
1381	C₂FCl₃	fluorotrichloroethene	c2fcl3
1382	C₂Cl₄	Tetrachloroethylene	c2cl4
1383	C₂Br₄	tetrabromoethene	c2br4
1384	CF₃OF	Trifluoromethylhypofluorite	cf3of
1385	SiF₅^-	silicon pentafluoride anion	sif5-
1386	SOF₄	Sulfur tetrafluoride oxide	sof4
1387	PF₅	Phosphorus pentafluoride	pf5
1388	AsF₅	Arsenic pentafluoride	asf5
1389	PCl₅	Phosphorus pentachloride	pcl5
1390	SF₅⁺	pentafluoro sulfur cation	sf5+
1391	SbCl₅	Antimony pentachloride	sbcl5
1392	BrF₅	bromine pentafluoride	brf5
1393	ClF₅	chlorinepentafluoride	clf5
1394	IF₅	pentafluoroiodine	if5
1395	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
1396	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1397	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
1398	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
1399	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1400	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
1401	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
1402	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
1403	CF₃COOH	trifluoroacetic acid	cf3cooh
1404	C₄H₃ClO	Furan, 2-chloro	fur2cl
1405	C₄H₃ClO	Furan,3-chloro	fur3cl
1406	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1407	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1408	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1409	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1410	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1411	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1412	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1413	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1414	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1415	C₄H₈O₂	Butanoic acid	bua
1416	C₇H₇⁺	cycloheptatrienyl cation	c7h7+
1417	C₆H₅CH₃	toluene	toluene
1418	C₇H₈	cycloheptatriene	cht
1419	C₇H₈	Norbornadiene	norbor
1420	C₇H₈	Quadricyclane	qucy
1421	C₇H₁₂	Norbornane	nor
1422	C₇H₁₄	cycloheptane	c7h14
1423	C₇H₁₆	2-methylhexane	2mhex
1424	C₇H₁₆	3-methylhexane	hex3m
1425	C₇H₁₆	heptane	heptane
1426	CH(CN)₃	tricyanomethane	mecn3
1427	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1428	C₆H₇N	2-Methylpyridine	mp
1429	C₆H₅NH₂	aniline	aniline
1430	C₆H₁₃N	2-Methylpiperidine	pip2m
1431	C₆H₁₅N	triethylamine	tea
1432	N₂O₅	Dinitrogen pentoxide	n2o5
1433	C₄H₂O₃	Maleic Anhydride	malan
1434	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1435	C₅H₄O₂	furfural	furfural
1436	C₅H₅NO	2(1H)-Pyridinone	c72762006
1437	C₅H₅NO	2(3H)-Pyridinone	c9000048
1438	C₅H₅NO	2(5H)-Pyridinone	c9000037
1439	C₅H₅NO	2-Pyridinol	c109104
1440	C₅H₅NO	3(2H)-Pyridinone	c9000004
1441	C₅H₅NO	3(4H)-Pyridinone	c9000026
1442	C₅H₅NO	3(6H)-Pyridinone	c9000015
1443	C₅H₅NO	3-Pyridinol	c109002
1444	C₅H₅NO	4(1H)-Pryidinone	c9000060
1445	C₅H₅NO	4(3H)-Pryidinone	c9000059
1446	C₅H₅NO	4-Pyridinol	c626642
1447	C₆H₅OH	phenol	phenol
1448	C₆H₆O	2,4-Cyclohexadienone	c24599573
1449	C₆H₆O	2,5-Cyclohexadienone	c5664335
1450	C₆H₅SH	Benzenethiol	phsh
1451	HO₂CCHNH₂CH₂OH	Serine	serine
1452	C₅H₈O₂	Acetylacetone	acac
1453	C₄H₈O₂S	Sulfolane	sulfolane
1454	C₇H₁₀	Norbornene	norbornene
1455	CH(C₂H₃)₃	trivinyl methane	tvm
1456	C₆H₁₀O	cyclohexanone	chexo
1457	C₆H₁₂O	hexanal	c6h12o
1458	C₆H₁₂O	Oxepane	oxepane
1459	C₃H₇OC₃H₇	di-n-propyl ether	propr
1460	F₂CCCF₂	tetrafluoroallene	pfa
1461	CF₃COO^-	trifluoro acetate anion	cf3coo-
1462	CF₃COF	trifluoroacetyl fluoride	cf3cof
1463	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1464	PF₆^-	Hexafluorophosphate ion	pf6-
1465	SF₆	Sulfur Hexafluoride	sf6
1466	SeF₆	Selenium hexafluoride	sef6
1467	SF₅Cl	sulfur chloropentafluoride	sf5cl
1468	CF₃CHF₂	pentafluoroethane	cf3chf2
1469	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1470	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1471	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1472	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1473	C₆H₅F	Fluorobenzene	bzf
1474	C₆H₅Cl	chlorobenzene	bzcl
1475	C₆H₅Br	bromobenzene	bzbr
1476	C₈H₆	Calicene	calicene
1477	C₆H₅CCH	phenylacetylene	phac
1478	C₈H₆	benzocyclobutadiene	bcbd
1479	C₈H₆	Pentalene	pentalene
1480	C₆H₅CHCH₂	Styrene	styrene
1481	C₈H₈	cubane	cubane
1482	C₈H₈	cyclooctatetraene	cot
1483	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1484	CH₃C₆H₄CH₃	meta-xylene	mxylene
1485	CH₃C₆H₄CH₃	paraxylene	pxylene
1486	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1487	C₈H₁₆	cyclooctane	cyclooct
1488	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1489	C₈H₁₈	Octane	c8h18
1490	C₆H₅CN	phenyl cyanide	phcn
1491	C₆H₁₂N₂	Triethylenediamine	ted
1492	C₄O₄^--	squarate dianion	c4o4--
1493	S₄N₄	Tetrasulfur tetranitride	s4n4
1494	S₈	Octasulfur	s8
1495	C₆H₄O₂	parabenzoquinone	pbq
1496	C₄H₄N₂O₂	Uracil	uracil
1497	C₆H₅CHO	benzaldehyde	benzal
1498	C₆H₅OCH₃	Anisole	anisole
1499	C₅H₉NO₂	Proline	proline
1500	C₄F₄	tetrafluorcyclobutadiene	c4f4
1501	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	al2cl6
1502	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1503	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1504	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1505	C₂F₆	hexafluoroethane	c2f6
1506	C₂Cl₆	hexachloroethane	c2cl6
1507	IF₇	Iodine heptafluoride	if7
1508	C₆H₄F₂	metadifluorobenzene	mdfb
1509	C₆H₄F₂	orthodifluorobenzene	odfb
1510	C₆H₄F₂	1,4-difluorobenzene	pdfb
1511	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1512	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1513	C₆H₄Cl₂	1,4-dichlorobenzene	dcb14
1514	C₆H₅NO	nitrosobenzene	bzno
1515	C₉H₈	Indene	indene
1516	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
1517	C₉H₁₂	n-propyl benzene	prbz
1518	C₉H₂₀	Nonane	nonane
1519	C(CN)₄	tetracyanomethane	c5n4
1520	C₅H₄N₄	purine	purine
1521	C₈H₇N	Indole	indole
1522	C₃H₃N₃O₃	cyanuric acid	cyanuric
1523	C₆H₅NO₂	Nitrobenzene	c6h5no2
1524	C₆H₅COOH	benzoic acid	benzo
1525	CH₃COC₆H₅	acetophenone	acph
1526	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1527	C₃F₆	hexafluoropropene	c3f6
1528	C₆H₃F₃	Benzene trifluoride 123	bzf3a
1529	C₈H₁₈O	1-Octanol	octanol
1530	C₁₀H₈	Azulene	azu
1531	C₁₀H₈	naphthalene	naph
1532	C₁₀H₁₀	bullvalene	bullv
1533	C₁₀H₁₆	adamantane	adamantane
1534	C₆N₄	Tetracyanoethylene	tcne
1535	C₆N₄^-	tetracyanoethylene anion	tcne-
1536	C₁₀H₂₂	Decane	decane
1537	C₄F₆	perfluorobutadiene	c4f6
1538	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1539	C₃F₈	perfluoropropane	c3f8
1540	Fe(CO)₅	Iron pentacarbonyl	ipc
1541	Fe(C₅H₅)₂	ferrocene	fecp2
1542	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1543	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1544	C₁₂H₈	Acenaphthylene	acenaph
1545	C₁₂H₈	biphenylene	biph
1546	C₁₂H₁₀	biphenyl	biphenyl
1547	C₁₂H₁₀	Heptalene	heptalene
1548	C₆H₁₂O₆	Inositol	inositol
1549	C₆F₆	hexafluorobenzene	c6f6
1550	S₂F₁₀	disulphur decafluoride	s2f10
1551	C₁₃H₁₀	Fluorene	fluorene
1552	C₁₄H₁₀	Anthracene	anth
1553	C₁₄H₁₀	Phenanthrene	phenanthrene
1554	C₁₄H₁₄	Bibenzyl	bibenzyl
1555	C₁₂H₁₀N₂	azobenzene	azobenzene
1556	C₆H₅COC₆H₅	benzophenone	benzophenone
1557	C₁₆H₁₀	Pyrene	pyrene
1558	C₁₈H₁₂	Tetracene	tetracene
1559	C₁₉H₁₆	Triphenylmethane	tpm
1560	C₂₄H₁₂	Coronene	coronene
1561	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