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

List of which calculations are completed at CCSD(T) /6-31G*

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu^-	Copper atom anion	¹S	K_h
26	Cu⁺	Copper atom cation	¹S	K_h
27	LiH	Lithium Hydride	¹Σ	C_∞v
28	LiH^-	lithium hydride anion	²Σ	C_∞v
29	LiH⁺	lithium hydride cation	²Σ	C_∞v
30	NaH	sodium hydride	¹Σ	C_∞v
31	NaH⁺	sodium hydride cation	²Σ	C_∞v
32	KH	Potassium hydride	¹Σ	C_∞v
33	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
34	CuH	Copper monohydride	¹Σ	C_∞v
35	Be	Beryllium atom	¹S	K_h
36	Be^-	Beryllium atom anion	²P	K_h
37	Be⁺	Beryllium atom cation	²S	K_h
38	Mg	Magnesium atom	¹S	K_h
39	Mg^-	Magnesium atom anion	²P	K_h
40	Mg⁺	Magnesium atom cation	²S	K_h
41	Ca	Calcium atom	¹S	K_h
42	Ca^-	Calcium atom anion	²D	K_h
43	Ca⁺	Calcium atom cation	²S	K_h
44	Zn	Zinc atom	¹S	K_h
45	BeH	beryllium monohydride	²Σ	C_∞v
46	BeH^-	berylium monohydride anion	¹Σ	C_∞v
47	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
48	MgH	magnesium monohydride	²Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al⁺	Aluminum atom cation	¹S	K_h
68	Sc	Scandium atom	²D	K_h
69	Sc⁺	Scandium cation	³D	K_h
70	Ga	Gallium atom	²P
71	Ga^-	Gallium atom anion	³P	O_h
72	Ga⁺	Gallium atom cation	¹S
73	BH	Boron monohydride	¹Σ	C_∞v
74	BH	Boron monohydride	³Π	C_∞v
75	BH^-	boron monohydride anion	²Π	C_∞v
76	BH^-	boron monohydride anion	⁴Σ	C_∞v
77	BH⁺	boron monohydride cation	²Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	ScH	Scandium monohydride	¹Σ	C_∞v
80	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
81	GaH	Gallium monohydride	¹Σ	C_∞v
82	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
83	BH₂	boron dihydride	²A₁	C_2v
84	BH₂^-	boron dihydride anion	³B₁	C_2v
85	BH₂^-	boron dihydride anion	¹A₁	C_2v
86	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
87	AlH₂	aluminum dihydride	²A₁	C_2v
88	BH₃	boron trihydride	¹A₁^'	D_3h
89	BH₃^-	boron trihydride anion	²A₂^"	D_3h
90	BH₃⁺	boron trihydride cation	²E^'	D_3h
91	BH₃⁺	boron trihydride cation	²B₂	C_2v
92	BH₃⁺	boron trihydride cation		C_2v
93	AlH₃	aluminum trihydride	¹A₁^'	D_3h
94	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
95	AlH₃^-	aluminum trihydride anion		C_3v
96	AlH₃⁺	aluminum trihydride cation	²E	D_3h
97	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
98	ScH₃	Scandium trihydride	¹A₁^'	D_3h
99	ScH₃	Scandium trihydride	¹A₁	C_3v
100	GaH₃	Gallium trihydride	¹A₁^'	D_3h
101	BH₄	borohydride	²B₂	C_2v
102	BH₄^-	borohydride anion	¹A₁	T_d
103	C	Carbon atom	³P₀	K_h
104	C	Carbon atom	³P₁	K_h
105	C^-	Carbon atom anion	⁴S	K_h
106	C^-	Carbon atom anion	²D	K_h
107	C⁺	Carbon atom cation	²P	K_h
108	Si	Silicon atom	³P	K_h
109	Si	Silicon atom	¹S	K_h
110	Si^-	Silicon atom anion	⁴S	K_h
111	Si⁺	Silicon atom cation	²P	K_h
112	Ti	Titanium atom	³F	K_h
113	Ge	Germanium atom	³P	K_h
114	Ge^-	Germanium anion	⁴S	K_h
115	Ge⁺	Germanium cation	²P	K_h
116	CH	Methylidyne	²Π_1/2	C_∞v
117	CH	Methylidyne	⁴Σ^-	C_∞v
118	CH^-	methylidyne anion	³Σ	C_∞v
119	CH⁺	Methylidyne cation	¹Σ	C_∞v
120	SiH	Silylidyne	²Π	C_∞v
121	SiH^-	silicon monohydride anion	³Σ	C_∞v
122	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
123	GeH	germylidene	²Π	C_∞v
124	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
125	CH₂	Methylene	³B₁	C_2v
126	CH₂	Methylene	³Σ_G	D_∞h
127	CH₂	Methylene	¹A₁	C_2v
128	CH₂^-	methylene anion	²B₁	C_2v
129	CH₂⁺	methylene cation	²A₁	C_2v
130	CH₂⁺	methylene cation	²Π	D_∞h
131	SiH₂	silicon dihydride	¹A₁	C_2v
132	SiH₂	silicon dihydride	³B₁	C_2v
133	GeH₂	germylene	¹A₁	C_2v
134	GeH₂^-	germylene anion	²B₁	C_2v
135	CH₃	Methyl radical	²A₁	D_3h
136	CH₃^-	methyl anion	¹A₁	C_3v
137	CH₃⁺	methyl cation	¹A₁^'	D_3h
138	SiH₃	Silyl radical	²A₁	C_3v
139	SiH₃^-	Silyl anion	¹A₁	C_3v
140	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
141	GeH₃	Germyl radical	²A₁	C_3v
142	GeH₃⁺	germyl cation	¹A₁^'	D_3h
143	CD₄	methane-d4	¹A₁	T_d
144	CH₂D₂	methane-d2	¹A₁	C_2v
145	CH₃D	methane-d	¹A₁	C_3v
146	CH₄	Methane	¹A₁	T_d
147	CH₄^-	Methane anion	²A₁	T_d
148	CH₄^-	Methane anion	²A₁	C_3v
149	CHD₃	methane-d3	¹A₁	C_3v
150	SiH₂D₂	silane-d2
151	SiH₄	Silane	¹A₁	T_d
152	GeH₄	Germane	¹A₁	T_d
153	SiH₅⁺	Silane, protonated
154	N	Nitrogen atom	⁴S	K_h
155	N^-	Nitrogen atom anion	³S	K_h
156	N⁺	Nitrogen atom cation	³P	K_h
157	P	Phosphorus atom	⁴S	K_h
158	P^-	Phosphorus atom anion	³P	K_h
159	P⁺	Phosphorus atom cation	³P	K_h
160	V	Vanadium atom	⁴F	K_h
161	V⁺	Vanadium atom cation	⁵D	K_h
162	As	Arsenic atomic	⁴S	K_h
163	As^-	Arsenic anion	³P	K_h
164	As⁺	Arsenic cation	³P	K_h
165	NH	Imidogen	³Σ^-	C_∞v
166	NH	Imidogen	¹Σ⁺	C_∞v
167	NH⁺	imidogen cation	²Π	C_∞v
168	PH	phosphorus monohydride	³Σ^-	C_∞v
169	PH	phosphorus monohydride	¹Δ	C_∞v
170	AsH	Arsenic monohydride	³Σ	C_∞v
171	AsH	Arsenic monohydride	¹Σ	C_∞v
172	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
173	ND₂	Amidogen-d2	²B₁	C_2v
174	NH₂	Amino radical	²B₁	C_2v
175	NH₂⁺	Amino cation	³B₁	C_2v
176	NH₂⁺	Amino cation	¹A₁	C_2v
177	PH₂	Phosphino radical	²B₁	C_2v
178	AsH₂	Arsenic dihydride	²A₁	C_2v
179	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
180	ND₃	Ammonia-d3	¹A₁	C_3v
181	NH₃	Ammonia	¹A₁	C_3v
182	NH₃^-	Ammonia anion	²A₁	C_3v
183	NH₃⁺	ammonia cation	²A₂^"	D_3h
184	PH₃	Phosphine	¹A₁	C_3v
185	PH₃⁺	Phosphine cation	²A₁	C_3v
186	AsH₃	Arsine	¹A₁	C_3v
187	AsH₃⁺	Arsine cation	²A₁	C_3v
188	AsH₄⁺	Arsonium
189	NH₄	Ammonium radical
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄	Phosphoranyl radical
192	PH₄⁺	phosphonium cation
193	O	Oxygen atom	³S	K_h
194	O^-	Oxygen atom anion	²P	K_h
195	O⁺	Oxygen atom cation	⁴S	K_h
196	S	Sulfur atom	³P	K_h
197	S	Sulfur atom
198	S^-	Sulfur atom anion	²P	K_h
199	S⁺	Sulfur atom cation	⁴S	K_h
200	Se	Selenium atom	³P	K_h
201	Se^-	Selenium atom anion	²P	K_h
202	Se⁺	Selenium atom cation	⁴S	K_h
203	DO	Hydroxyl-d	²Π	C_∞v
204	OH	Hydroxyl radical	²Π	C_∞v
205	OH^-	hydroxide anion	¹Σ	C_∞v
206	OH⁺	hydoxyl cation	³Σ	C_∞v
207	OH⁺	hydoxyl cation	¹Σ	C_∞v
208	DS	Mercapto-d	²Π	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	C_∞v
212	CrH	Chromium hydride	⁶Σ	C_∞v
213	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
214	HSe	Selenium monohydride	²Π	C_∞v
215	HSe^-	selenium monohydride anion	¹Σ	C_∞v
216	HSe⁺	selenium monohydride cation	³Σ	C_∞v
217	D₂O	Deuterium oxide	¹A₁	C_2v
218	H₂O	Water	¹A₁	C_2v
219	H₂O^-	water anion	²A₁	C_2v
220	H₂O^-	water anion	²A^'	C_s
221	H₂O⁺	water cation	²B₁	C_2v
222	HDO	Water-d1	¹A₁	C_2v
223	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
224	H₂S	Hydrogen sulfide	¹A₁	C_2v
225	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
226	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
227	H₂Se	Hydrogen selenide	¹A₁	C_2v
228	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
229	H₃O⁺	hydronium cation	¹A₁	C_3v
230	H₃S⁺	Sulfonium cation	¹A₁	C_3v
231	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
232	F	Fluorine atom	²P	K_h
233	F^-	Fluorine atom anion	¹S	K_h
234	F⁺	Fluorine atom cation	³S	K_h
235	F⁺	Fluorine atom cation	¹D	K_h
236	Cl	Chlorine atom	²P	K_h
237	Cl^-	Chlorine atom anion	¹S	K_h
238	Cl⁺	Chlorine atom cation	³P	K_h
239	Cl⁺	Chlorine atom cation	¹D	K_h
240	Br	Bromine atom	²P	K_h
241	Br^-	Bromine atom anion	¹S	K_h
242	Br⁺	Bromine atom cation	³P	K_h
243	DF	Hydrofluoric acid-d	¹Σ	C_∞v
244	HF	Hydrogen fluoride	¹Σ	C_∞v
245	HF^-	hydrogen fluoride anion	²Σ	C_∞v
246	HF⁺	hydrogen fluoride cation	²Π	C_∞v
247	DCl	Hydrochloric acid-d	¹Σ	C_∞v
248	HCl	Hydrogen chloride	¹Σ	C_∞v
249	HCl^-	hydrogen chloride anion	²Σ	C_∞v
250	HCl⁺	hydrogen chloride cation	²Π	C_∞v
251	HBr	hydrogen bromide	¹Σ	C_∞v
252	HBr^-	hydrogen bromide anion	²Σ	C_∞v
253	HBr⁺	hydrogen bromide cation	²Π	C_∞v
254	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
255	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
256	Ne	Neon atom	¹S	K_h
257	Ne	Neon atom
258	Ne^-	Neon atom anion	²S	K_h
259	Ne⁺	Neon atom cation	²P	K_h
260	Ar	Argon atom	¹S	K_h
261	Ar^-	Argon atom anion	²S	K_h
262	Ar⁺	Argon atom cation	²P	K_h
263	Kr	Krypton atom	¹S	K_h
264	Kr⁺	Krypton cation	²P	K_h
265	HeLi⁺	Helium Lithium cation
266	NeH	neon hydrogen	²Σ	C_∞v
267	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
268	ArH⁺	Argon hydride cation	¹Σ	C_∞v
269	KrH⁺	Protonated Krypton	¹Σ	C_∞v
270	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
271	Li₂	Lithium diatomic	¹Σ_g	D_∞v
272	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
273	NaLi	lithium sodium	¹Σ	C_∞v
274	NaLi^-	lithium sodium anion	²Σ	C_∞v
275	LiK	Lithium Potassium	¹Σ	C_∞v
276	Na₂	Sodium diatomic	¹Σ_g	D_∞h
277	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
278	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
279	NaK	Sodium Potassium	¹Σ	C_∞v
280	NaK⁺	Sodium Potassium diatomic cation		1
281	K₂	Potassium diatomic	¹Σ_g	D_∞h
282	LiBe	Lithium Beryllium	²Σ	C_∞v
283	LiMg	Lithium magnesium	²Σ	C_∞v
284	NaBe	Sodium Beryllium	²Σ	C_∞v
285	NaMg	Sodium Magnesium	²Σ	C_∞v
286	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
287	Be₂	Beryllium diatomic	³Π_g	D_∞h
288	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
289	BeMg	Beryllium Magnesium	¹Σ	C_∞v
290	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
291	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
292	LiB	Lithium boride	³Π	C_∞v
293	LiAl	Lithium Aluminum
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂⁺	Boron diatomic cation	²Π	D_∞h
300	BAl	Boron Aluminum	³Σ	C_∞v
301	Al₂	Aluminum diatomic	³Σ_g	D_∞h
302	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
303	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
304	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
305	BGa	Boron Gallium	³Σ	C_∞v
306	AlGa	Aluminum Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	¹Σ	C_∞v
308	Ga₂	Gallium diatomic	³P_iu
309	HBBH	Diborane(2)	³Σ_G	D_∞h
310	LiBH₄	Lithium borohydride	¹A₁	C_3v
311	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
312	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
313	B₂H₆	Diborane	¹A_g	D_2h
314	B₂H₆⁺	Diborane cation
315	Al₂H₆	dialane	¹A_G	D_2h
316	Ga₂H₆	digallane	¹A_G	D_2h
317	LiC	Lithium Carbide	⁴Σ	C_∞v
318	BeC	Beryllium Carbide	³Σ^-	C_∞v
319	BeC	Beryllium Carbide
320	CaC	Calcium monocarbide
321	BC	boron monocarbide	⁴Σ^-	C_∞v
322	BC	boron monocarbide	²Π	C_∞v
323	BC⁺	boron monocarbide cation	³Σ	C_∞v
324	BC⁺	boron monocarbide cation	¹Σ	C_∞v
325	AlC	Aluminum carbide	⁴Σ	C_∞v
326	BSi	Boron silicide	⁴Σ	C_∞v
327	BSi	Boron silicide	²Σ	C_∞v
328	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
329	C₂	Carbon diatomic	³Π_u	D_∞h
330	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
331	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
332	C₂⁺	carbon diatomic cation	²Π	D_∞h
333	SiC	silicon monocarbide	³Σ	C_∞v
334	SiC	silicon monocarbide	¹Σ	C_∞v
335	Si₂	Silicon diatomic	³Σ_g	D_∞h
336	Si₂	Silicon diatomic	¹Σ_g	D_∞h
337	Si₂⁺	silcon diatomic cation	²Π	D_∞h
338	GeC	Germanium monocarbide	¹Σ	C_∞v
339	GeC	Germanium monocarbide
340	SiGe	Silicon Germanium
341	Ge₂	Germanium diatomic	³Σ_g	D_∞h
342	C₂H	Ethynyl radical	²Σ	C_∞v
343	C₂H^-	Ethynyl anion	¹Σ	C_∞v
344	C₂H⁺	Ethynyl cation	³Π	C_∞v
345	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
346	ZnCH₂	Zinc methylene	³B₁	C_2v
347	ZnCH₂	Zinc methylene	¹A^'	C_s
348	C₂H₂	Acetylene	¹Σ_g	D_∞h
349	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
350	C₂H₂⁺	acetylene cation
351	CCH₂	vinylidene	¹A₁	C_2v
352	CCH₂	vinylidene	³B₂	C_2v
353	H₂CC^-	vinylidene anion
354	HCCH^-	acetylene anion
355	HCCH^-	acetylene anion
356	Si₂H₂	disilyne
357	Si₂H₂	disilyne
358	Si₂H₂	disilyne
359	Si₂H₂	disilyne
360	CH₃Li	methyl lithium	¹A₁	C_3v
361	CuCH₃	monomethyl copper	¹A₁	C_3v
362	ZnCH₃	Zinc monomethyl	²A₁	C_3v
363	CH₂BH	methyleneborane	¹A₁	C_2v
364	C₂H₃	vinyl	²A^'	C_s
365	C₂H₃^-	vinyl anion	¹A^'	C_s
366	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
367	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
368	C₂H₄	Ethylene	¹A_g	D_2h
369	C₂H₄^-	Ethylene anion	²A_g	C_2h
370	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
371	C₂H₄⁺	Ethylene cation	²B₃	D₂
372	CH₂SiH₂	silaethylene	¹A₁	C_2v
373	Si₂H₄	Disilene
374	Si₂H₄	Disilene
375	Si₂H₄	Disilene
376	CH₃BH₂	methylborane	¹A^'	C_s
377	C₂H₅	Ethyl radical	²A^'	C_s
378	C₂H₅^-	Ethyl anion	¹A^'	C_s
379	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
380	C₂H₆	Ethane	¹A_1g	D_3d
381	C₂H₆	Ethane	¹A₁^'	D_3h
382	C₂H₆⁺	ethane cation	²B_g	C_2h
383	CH₃SiH₃	methyl silane	¹A₁	C₃
384	Si₂H₆	disilane	¹E_u	D_3d
385	GeH₃CH₃	methyl germane	¹A₁	C_3v
386	C₂H₇⁺	Ethane, protonated	¹A	C₂
387	LiN	Lithium Nitride	³Σ	C_∞v
388	LiN	Lithium Nitride	¹Σ	C_∞v
389	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
390	LiP	Lithium monophosphide
391	LiP	Lithium monophosphide
392	BeN	Beryllium mononitride	⁴Σ	C_∞v
393	BeN	Beryllium mononitride	²Π	C_∞v
394	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
395	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
396	MgN	Magnesium Nitride
397	MgN	Magnesium Nitride
398	BN^-	boron nitride anion	²Σ	C_∞v
399	BP	Boron monophosphide	³Π	C_∞v
400	BP	Boron monophosphide	¹Σ	C_∞v
401	AlP	Aluminum monophosphide	³Σ	C_∞v
402	AlP	Aluminum monophosphide	³Π	C_∞v
403	AlP	Aluminum monophosphide	¹Σ	C_∞v
404	GaN	Gallium mononitride	³Π	C_∞v
405	GaN	Gallium mononitride	¹Σ	C_∞v
406	GaP	Gallium monophosphide	³Σ	C_∞v
407	GaP	Gallium monophosphide	¹Σ	C_∞v
408	GaAs	Gallium arsenide	³Π
409	GaAs	Gallium arsenide	¹Σ
410	BN	boron nitride	³Π	C_∞v
411	BN	boron nitride	¹Σ	C_∞v
412	BN⁺	boron nitride cation	²Π	C_∞v
413	AlN	Aluminum nitride	³Π_i	C_∞v
414	AlN	Aluminum nitride	¹Σ	C_∞v
415	CN	Cyano radical	²Σ	C_∞v
416	CN^-	cyanide anion	¹Σ	C_∞v
417	CN⁺	Cyano cation	¹Σ	C_∞v
418	CP	Carbon monophosphide	²Σ	C_∞v
419	SiN	Silicon nitride	²Σ	C_∞v
420	SiP	Silicon monophosphide	²Π	C_∞v
421	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
422	N₂	Nitrogen diatomic
423	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
424	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
425	PN	Phosphorus mononitride	¹Σ	C_∞v
426	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
427	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
428	AsN	Arsenic mononitride	¹Σ	C_∞v
429	AsP	Arsenic monophosphide	¹Σ	C_∞v
430	As₂	Arsenic diatomic	¹Σ_g	D_∞h
431	HNB	hydrogen nitrogen boron	²Σ	C_∞v
432	HNC	hydrogen isocyanide	¹Σ	C_∞v
433	HCN	Hydrogen cyanide	¹Σ	C_∞v
434	HCN^-	Hydrogen cyanide anion	²A^'	C_s
435	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
436	HNC⁺	hydrogen isocyanide cation
437	HCP	Phosphaethyne	¹Σ	C_∞v
438	HCP⁺	Phosphaethyne cation
439	NNH	Dinitrogen monohydride	²A^'	C_s
440	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
441	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
442	LiNH₂	lithium amide
443	HBNH	Boranimine	¹Σ	C_∞v
444	CNH₂	Aminomethylidyne radical	²B₂	C_2v
445	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
446	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
447	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
448	HCNH	methyleneazane	²A^'	CS cis
449	HCNH	methyleneazane	²A^'	CS trans
450	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
451	H₂NN	Isodiazene
452	N₂H₂	(E)-diazene	¹A_g	C_2h
453	N₂H₂	(Z)-Diazene	¹A₁	C_2v
454	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
455	CH₂NH	Methanimine	¹A^'	C_s
456	CH₂NH⁺	Methanimine cation
457	CHNH₂	aminomethylene
458	CHNH₂⁺	Aminocarbene cation
459	CH₂PH	Phosphaethene	¹A^'	C_s
460	BH₂NH₂	Boranamine
461	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
462	N₂H₄	Hydrazine	¹A	C₂
463	N₂H₄⁺	hydrazine cation	²A_G	C_2h
464	P₂H₄	Diphosphine	¹A	C₂
465	CH₃NH₂	methyl amine	¹A^'	C_s
466	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
467	CH₃PH₂	Methyl phosphine	¹A^'	C_s
468	SiH₃NH₂	Silane, amino
469	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
470	BH₃PH₃	borane phosphine
471	BH₃NH₃	borane ammonia	¹A₁	C_3v
472	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
473	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
474	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
475	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
476	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
477	N₂H₇⁺	ammonia ammonium dimer
478	LiO	lithium oxide	²Σ	C_∞v
479	LiO^-	lithium oxide anion	¹Σ	C_∞v
480	LiO^-	lithium oxide anion	³Σ	C_∞v
481	LiS	Lithium monosulfide	²Π	C_∞v
482	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
483	NaO	sodium monoxide	²Σ	C_∞v
484	KO	Potassium monoxide	²Σ	C_∞v
485	KO⁺	Potassium monoxide cation	³Σ	C_∞v
486	NaS	Sodium sulfide	²Π	C_∞v
487	CuO	Copper Monoxide	²Π	C_∞v
488	LiSe	Lithium monoselenide
489	BeO	beryllium oxide	¹Σ	C_∞v
490	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
491	BeS	beryllium sulfide	¹Σ	C_∞v
492	MgO	magnesium oxide	¹Σ⁺	C_∞v
493	CaO	Calcium monoxide	¹Σ	C_∞v
494	MgS	magnesium sulfide	¹Σ	C_∞v
495	CaS	Calcium sulfide	¹Σ	C_∞v
496	ZnO	zinc monoxide	¹Σ	C_∞v
497	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
498	BO	boron monoxide	²Σ	C_∞v
499	AlO	Aluminum monoxide	²Σ	C_∞v
500	BS	boron sulfide	²Σ	C_∞v
501	AlS	Aluminum sulfide	²Σ	C_∞v
502	ScO	Scandium monoxide	²Σ	C_∞v
503	GaO	Gallium monoxide	²Σ	C_∞v
504	GaS	Gallium monosulfide
505	BO⁺	boron monoxide cation	¹Σ	C_∞v
506	CO	Carbon monoxide	¹Σ	C_∞v
507	CO	Carbon monoxide	³Π	C_∞v
508	CO^-	carbon monoxide anion	²Π	C_∞v
509	CO⁺	carbon monoxide cation	²Σ	C_∞v
510	CS	carbon monosulfide	¹Σ	C_∞v
511	SiO	Silicon monoxide	¹Σ	C_∞v
512	SiS	silicon monosulfide	¹Σ	C_∞v
513	TiO	Titanium monoxide	³Δ	C_∞v
514	CSe	Carbon monoselenide	¹Σ	C_∞v
515	GeO	Germanium monoxide	¹Σ	C_∞v
516	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
517	GeS	Germanium monosulfide	¹Σ	C_∞v
518	SiSe	Silicon Monoselenide
519	SiSe⁺	Silicon Monoselenide cation
520	GeSe	Germanium monoselenide
521	NO	Nitric oxide	²Π	C_∞v
522	NO^-	nitric oxide anion	³Σ	C_∞v
523	NO^-	nitric oxide anion	¹Δ	C_∞v
524	NO⁺	nitric oxide cation	¹Σ	C_∞v
525	NS	Mononitrogen monosulfide	²Π	C_∞v
526	NS^-	nitrogen sulfide anion	³Σ	C_∞v
527	PO	Phosphorus monoxide	²Π	C_∞v
528	PS	phosphorus sulfide	²Σ	C_∞v
529	VO	Vanadium monoxide	⁴Σ^-
530	AsO	Arsenic monoxide	²Π	C_∞v
531	NSe	Nitrogen monoselenide	²Π	C_∞v
532	AsS	Arsenic monosulfide	²Π	C_∞v
533	PSe	Phosphorus monoselenide	²Π	C_∞v
534	AsSe	Arsenic monoselenide	²Π	C_∞v
535	O₂	Oxygen diatomic	³Σ_g	D_∞h
536	O₂	Oxygen diatomic	¹Δ_g	D_∞h
537	O₂^-	oxygen diatomic anion	²Π	D_∞h
538	O₂^--	dioxygen dianion
539	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
540	SO	Sulfur monoxide	³Σ	C_∞v
541	SO	Sulfur monoxide	¹Σ	C_∞v
542	SO⁺	sulfur monoxide cation	²Π	C_∞v
543	S₂	Sulfur diatomic	³Σ_g	D_∞h
544	S₂	Sulfur diatomic	¹Σ	D_∞h
545	SeO	Selenium monoxide	³Σ	C_∞v
546	SeO	Selenium monoxide	¹?	C_∞v
547	SeS	Selenium monosulfide	³Σ	C_∞v
548	Se₂	Selenium diatomic	³Σ_g	D_∞h
549	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
550	LiOH	lithium hydroxide	¹Σ	C_∞v
551	NaOH	sodium hydroxide	¹Σ	C_∞v
552	KOH	Potassium hydroxide	¹Σ	C_∞v
553	BeOH	beryllium monohydroxide	²A^'	C_s
554	BeOH	beryllium monohydroxide	²Σ	C_∞v
555	MgOH	magnesium hydroxide	²A^'	C_s
556	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
557	HBO	Boron hydride oxide	¹Σ	C_∞v
558	HBS	hydrogen boron sulfide	¹Σ	C_∞v
559	COH	Hydroxymethylidyne
560	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
561	HCO	Formyl radical	²A^'	C_s
562	HCO^-	formyl anion	¹A^'	C_s
563	HCO⁺	Formyl cation	¹Σ	C_∞v
564	HCS	Thioformyl radical	²A^'	C_s
565	HNO	Nitrosyl hydride	¹A^'	C_s
566	HNO^-	Nitrosyl hydride anion	²A^"	C_s
567	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
568	NOH	Hydroxyimidogen	³A^"	C_s
569	NOH⁺	O-protonated nitric oxide	²A^'	C_s
570	HNS	Sulfur imide	¹A^'	C_s
571	HNS^-	Sulfur imide anion	²A	C_s
572	HO₂	Hydroperoxy radical	²A^"	C_s
573	HO₂^-	Hydroperoxy anion	¹A^'	C_s
574	HO₂⁺	Hydroperoxy cation	³A^"	C_s
575	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
576	HSO⁺	Sulfur Monoxide, S-protonated
577	SOH	Sulfur Hydroxide
578	SOH⁺	Sulfur Monoxide, protonated
579	HS₂	Thiosulfeno radical	²A^"	C_s
580	H₂CO	Formaldehyde	¹A₁	C_2v
581	H₂CO^-	formaldehyde anion	²A^'	C_s
582	H₂CO^-	formaldehyde anion
583	H₂CO⁺	formaldehyde cation	²B₂	C_2v
584	HOCH	hydroxycarbene	¹A^'	CS trans
585	HOCH	hydroxycarbene	¹A^'	CS cis
586	H₂CS	Thioformaldehyde	¹A₁	C_2v
587	H₂CS^-	thioformaldehyde anion
588	H₂CS^-	thioformaldehyde anion
589	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
590	H₂CSe	Selenoformaldehyde
591	H₂NO	nitroxide	²B₁	C_2v
592	H₂NO	nitroxide	²A^'	C_s
593	H₂O₂	Hydrogen peroxide	¹A	C₂
594	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
595	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
596	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
597	H₂OO	water oxide
598	HOSH	hydrogen thioperoxide
599	H₂S₂	Disulfane	¹A	C₂
600	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
601	H₂Se₂	hydrogen diselenide
602	CH₂OH	Hydroxymethyl radical	²A	C₁
603	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
604	CH₃O	Methoxy radical	²A^'	C₁
605	CH₃O^-	methoxy anion	¹A₁	C_3v
606	CH₃O⁺	Methoxy cation	³A₁	C_3v
607	CH₃S	thiomethoxy	²A^'	C_3v
608	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
609	NH₂OH	hydroxylamine	¹A^'	C_s
610	NH₂OH⁺	Hydroxylamine cation
611	NH₃O	Ammonia Oxide	¹A₁	C_3v
612	H₂POH	Phosphinous acid	¹A₁^'	CS trans
613	H₂POH	Phosphinous acid	¹A₁^'	CS cis
614	H₃PO	Phosphine oxide	¹A₁	C_3v
615	NH₂SH	Thiohydroxylamine
616	NH₂SH	Thiohydroxylamine
617	NH₃S	sulfidoazane
618	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
619	CH₃OH	Methyl alcohol	¹A^'	C_s
620	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
621	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
622	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
623	CH₃OH⁺	Methyl alcohol cation	²A	C₁
624	CH₃SH	Methanethiol	¹A^'	C_s
625	CH₃SH⁺	Methanethiol cation	²A^"	C_s
626	SiH₃OH	silanol
627	CH₃SeH	Methane selenol	¹A^'	C_s
628	NH₂OH₂⁺	protonated hydroxylamine
629	NH₃OH⁺	N-protonated hydroxylamine
630	H₂OH₂O	water dimer	¹A^'	C_s
631	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
632	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
633	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
634	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
635	LiF	lithium fluoride	¹Σ	C_∞v
636	LiCl	lithium chloride	¹Σ	C_∞v
637	NaF	sodium fluoride	¹Σ	C_∞v
638	NaF⁺	sodium fluoride cation	²Σ	C_∞v
639	KF	Potassium Fluoride	¹Σ	C_∞v
640	NaCl	Sodium Chloride	¹Σ	C_∞v
641	KCl	Potassium Chloride	¹Σ	C_∞v
642	CuF	Copper monofluoride	¹Σ	C_∞v
643	LiBr	Lithium Bromide	¹Σ	C_∞v
644	CuCl	Copper monochloride	¹Σ	C_∞v
645	NaBr	Sodium Bromide	¹Σ	C_∞v
646	KBr	Potassium Bromide	¹Σ	C_∞v
647	LiF⁺	lithium fluoride cation	²Π	C_∞v
648	BeF	Beryllium monofluoride	²Σ	C_∞v
649	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
650	BeCl	beryllium monochloride	²Σ	C_∞v
651	MgF	Magnesium monofluoride	²Σ	C_∞v
652	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
653	CaF	Calcium monofluoride	²Σ	C_∞v
654	MgCl	magnesium monochloride	²Σ	C_∞v
655	CaCl	calcium monochloride	²Σ	C_∞v
656	TiCl	Titanium Monochloride	⁴Σ	C_∞v
657	ZnF	Zinc monofluoride	²Σ	C_∞v
658	ZnCl	Zinc monochloride	²Σ	C_∞v
659	CaBr	Calcium monobromide
660	BF	Boron monofluoride	¹Σ	C_∞v
661	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
662	BCl	boron monochloride	¹Σ	C_∞v
663	AlCl	Aluminum monochloride	¹Σ	C_∞v
664	AlCl^-	aluminum monochloride anion	²Π	C_∞v
665	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
666	ScF	Scandium monofluoride	¹Σ	C_∞v
667	BBr	Boron monobromide	¹Σ	C_∞v
668	GaF	Gallium monofluoride	¹Σ	C_∞v
669	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
670	AlBr	Aluminum monobromide
671	GaCl	Gallium monochloride	¹Σ_G	C_∞v
672	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
673	GaBr	Gallium monobromide
674	CF	Fluoromethylidyne	²Π	C_∞v
675	CF^-	carbon monofluoride anion	³Σ	C_∞v
676	CF^-	carbon monofluoride anion	¹Σ	C_∞v
677	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
678	CCl	carbon monochloride	²Π	C_∞v
679	SiF	silicon monofluoride	²Π	C_∞v
680	SiF^-	silicon monofluoride anion	³Σ	C_∞v
681	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
682	SiCl	Clorosilylidyne	²Π	C_∞v
683	CBr	Carbon monobromide	²Π	C_∞v
684	GeF	Germanium monofluoride	²Π	C_∞v
685	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
686	GeCl	Germanium monochloride	²Π	C_∞v
687	GeCl⁺	Germanium monochloride cation
688	SiBr	Silicon monobromide	²Π	C_∞v
689	SiBr⁺	Silicon monobromide cation
690	NF	nitrogen fluoride	³Σ	C_∞v
691	NF	nitrogen fluoride	¹Σ	C_∞v
692	NF^-	nitrogen monofluorine anion	²Π	C_∞v
693	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
694	NCl	nitrogen monochloride	³Σ	C_∞v
695	PF	phosphorus monofluoride	³Σ	C_∞v
696	PF	phosphorus monofluoride	¹Δ	C_∞v
697	PCl	phosphorus chloride	³Σ	C_∞v
698	PCl	phosphorus chloride	¹Σ	C_∞v
699	AsF	Arsenic monofluoride	³Σ	C_∞v
700	AsF	Arsenic monofluoride	¹Δ	C_∞v
701	NBr	nitrogen monobromide	³Σ^-	C_∞v
702	AsCl	Arsenic monochloride	³Σ	C_∞v
703	PBr	Phosphorus monobromide
704	FO	Oxygen monofluoride	²Π	C_∞v
705	FO^-	flourine oxide anion	¹Σ	C_∞v
706	FO⁺	fluorine monoxide cation	³Σ	C_∞v
707	ClO	Monochlorine monoxide	²Π	C_∞v
708	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
709	SF	Monosulfur monofluoride	²Π	C_∞v
710	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
711	SCl	sulfur monochloride	²Π	C_∞v
712	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
713	BrO	Bromine monoxide	²Π	C_∞v
714	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
715	BrO⁺	Bromine monoxide cation
716	SeF	Selenium monofluoride	²Π	C_∞v
717	SBr	Sulfur monobromide radical
718	SBr⁺	Sulfur monobromide cation
719	SeCl	Selenium monochloride	²Π	C_∞v
720	SeBr	Selenium monobromide
721	BrCl	Bromine monochloride	¹Σ	C_∞v
722	F₂	Fluorine diatomic	¹Σ_g	D_∞h
723	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
724	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
725	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
726	ClF⁺	clorine monofluoride cation	²Π	C_∞v
727	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
728	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
729	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
730	BrF	Bromine monofluoride	¹Σ	C_∞v
731	Br₂	Bromine diatomic	¹Σ_g	D_∞h
732	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
733	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
734	HCF	Fluoromethylene	¹A^'	C_s
735	HCF	Fluoromethylene	³A^"	C_s
736	HCCl	Chloromethylene	¹A^'	C_s
737	HCCl	Chloromethylene	³A^"	C_s
738	HSiF	fluorosilylene
739	HSiCl	Chlorosilylene
740	HSiBr	monobromosilylene
741	CHBr	bromomethylene	¹A^'	C_s
742	CHBr	bromomethylene	³A^"	C_s
743	HOF	Hypofluorous acid	¹A^'	C_s
744	DOCl	Hypochlorous acid-d	¹A^'	C_s
745	HOCl	hypochlorous acid	¹A^'	C_s
746	HOCl⁺	hypochlorous acid cation
747	HOBr	Hypobromous acid	¹A^'	C_s
748	HOBr⁺	Hypobromous acid cation	²A^"	C_s
749	F₂H⁺	Fluorine, protonated	¹A^'	C_s
750	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
751	ClFH⁺	Chlorine fluoride, F-protonated
752	FClH⁺	Chlorine fluoride, Cl-protonated
753	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
754	CH₂Br	bromomethyl radical	²A^'	C_s
755	CH₂Br	bromomethyl radical
756	CH₂F	fluoromethyl radical	²A	C_s
757	CH₂F⁺	fluoromethyl cation
758	CH₂Cl⁺	chloromethyl cation
759	CH₂Cl	chloromethyl radical	²A^'	C_s
760	CH₂Cl	chloromethyl radical	²B₁	C_2v
761	NH₂F	monofluoroamine	¹A^'	C_s
762	NH₂Cl	chloramine	¹A^'	C_s
763	CH₃F⁺	methyl fluoride cation
764	CD₃F	methylfluoride-d3	¹A₁	C_3v
765	CH₃F	Methyl fluoride	¹A₁	C_3v
766	CD₃Cl	methyl chloride d3	¹A₁	C_3v
767	CH₃Cl	Methyl chloride	¹A₁	C_3v
768	CH₃Cl⁺	Methyl chloride cation
769	SiH₃F	monofluorosilane	¹A₁	C_3v
770	SiH₃Cl	chlorosilane	¹A₁	C₁
771	CH₃Br	methyl bromide	¹A₁	C_3v
772	GeH₃F	monofluorogermane
773	GeH₃Cl	monochlorogermane
774	SiH₃Br	bromosilane	¹A₁	C_3v
775	NH₃Cl⁺	protonated monochloroammonia
776	CH₃ClH⁺	methyl chloride, protonated
777	NH₄Cl	Ammonium chloride
778	LiNe⁺	Lithium Neon cation
779	Ne₂	Neon diatomic	¹Σ_g	D_∞h
780	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
781	Ar₂	Argon diatomic	¹S_g	D_∞h
782	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
783	Li₃	Lithium trimer	²B₂	C_2v
784	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
785	C₃	carbon trimer	¹Σ_g	D_∞h
786	C₃	carbon trimer	¹A₁	C_2v
787	SiC₂	Silicon dicarbide
788	C₃H₃	cyclopropenyl radical	²A^'	C_s
789	C₃H₃	Propargyl radical	²B₁	C_s
790	C₃H₃^-	Propargyl anion	¹A^'	C_s
791	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
792	C₃H₄	cyclopropene	¹A₁	C_2v
793	CH₂CCH₂	allene	¹A₁	D_2d
794	CH₃CCH	propyne	¹A^'	C_3v
795	C₃H₅	Allyl radical	²A₂	C_2v
796	C₃H₅⁺	Allyl cation	¹A₁	C_2v
797	CH₃CHCH	1-propenyl radical	²A^'	C_s
798	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
799	C₃H₆	Cyclopropane	¹A₁^'	D_3h
800	CH₂CHCH₃	Propene	¹A^'	C_s
801	C₃H₇	n-Propyl radical	²A^"	C₁
802	C₃H₇⁺	cyclopropane, protonated
803	CH₃CHCH₃	Isopropyl radical	²A	C₂
804	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
805	C₃H₈	Propane	¹A₁	C_2v
806	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
807	Si₃H₈	trisilane
808	LiCN	lithium cyanide	¹Σ	C*V LiCN
809	LiCN	lithium cyanide	¹A^'	C_s
810	LiCN	lithium cyanide	¹Σ	C*V LiNC
811	NaCN	Sodium Cyanide	¹Σ	C_∞v
812	NaCN	Sodium Cyanide	¹A	C_s
813	NaCN	Sodium Cyanide	¹Σ	C_∞v
814	KCN	Potassium cyanide	¹Σ	C_∞v
815	KCN	Potassium cyanide	¹Σ	C_∞v
816	KCN	Potassium cyanide	¹A^'	C_s
817	ZnCN	Zinc monocyanide	²Σ	C_∞v
818	ZnNC	Zinc isocyanide	²Σ	C_∞v
819	AlCN	Aluminum monocyanide
820	AlNC	Aluminum isocyanide
821	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
822	CNN	Diazocarbene
823	NCN	Cyanoimidogen	³Σ_g	D_∞h
824	NCN	Cyanoimidogen	¹Σ_g	D_∞h
825	N₃	azide radical	²Π_g	D_∞h
826	N₃^-	azide anion	¹Σ_G	D_∞h
827	N₃⁺	azide cation	³Σ_g	D_∞h
828	N₃⁺	azide cation	³Σ	C_∞v
829	HCCN	cyanomethylene	³A^"	C_s
830	HCCN	cyanomethylene	³Σ	C_∞v
831	HCCN	cyanomethylene
832	HN₃	hydrogen azide	¹A^'	C_s
833	HN₃⁺	Hydrazoic acid cation
834	HNCNH	diiminomethane	¹A	C₂
835	CH₂N₂	diazirine	¹A₁	C_2v
836	CH₂NN	diazomethane	¹A₁	C_2v
837	NH₂CN	cyanamide	¹A^'	C_s
838	NH₂CN	cyanamide	¹A₁	C_2v
839	HNNNH⁺	1,2-Triazadienium
840	NH₂NN⁺	hydrazoic acid, protonated
841	CH₃CN	Acetonitrile	¹A₁	C_3v
842	CH₃CN^-	acetonitrile anion	²E	C_3v
843	CH₃CN^-	acetonitrile anion	²A^'	C_s
844	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
845	CH₃NC	methyl isocyanide	¹A₁	C_3v
846	CHNCH₂	2H-Azirine
847	CHNHCH	1H-Azirine
848	H₂CCNH	Ethenimine
849	H₂CNCH	methyleneaminomethylene
850	HCCNH₂	Ethynamine
851	HCNCH₂⁺	2H-Azirine cation
852	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
853	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
854	NH₂CNH⁺	cyanamide, cn protonated
855	NH₃CN⁺	cyanamide, amine protonated
856	CH₂CHNH	vinylazine	²A^"	CS cis
857	CH₂CHNH	vinylazine	²A^"	CS trans
858	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
859	NHCHNH₂	aminomethanimine	¹A	C₁
860	C₂H₅N	Aziridine	¹A^'	C₁
861	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
862	CH₃CHNH	ethanimine	¹A^'	CS NH up
863	CH₃CHNH	ethanimine	¹A^'	CS NH down
864	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
865	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
866	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
867	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
868	CH₃CH₂NH₂	Ethylamine
869	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
870	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
871	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
872	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
873	Li₂O	dilithium oxide	¹Σ_g	D_∞h
874	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
875	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
876	Li₂S	dilithium sulfide	¹A₁	C_2v
877	Na₂O	disodium monoxide	¹Σ_g	Linear
878	Na₂O	disodium monoxide	¹A₁	C_2v
879	Na₂S	Sodium sulfide
880	Na₂S	Sodium sulfide
881	LiO₂	Lithium dioxide
882	NaO₂	Sodium superoxide
883	CCO	Dicarbon monoxide	³Σ	C_∞v
884	CCO	Dicarbon monoxide	¹Π	C_∞v
885	CNO^-	fulminate	¹Σ	C_∞v
886	NCO	isocyanato radical	²Π	C_∞v
887	NCO^-	cyanate	¹Σ	C_∞v
888	SCN	thiocyanato radical	²Π	C_∞v
889	SCN^-	thiocyanide anion	¹Σ	C_∞v
890	BO₂	Boron dioxide	²A^'	D_∞h
891	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
892	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
893	N₂O	Nitrous oxide	¹Σ	C_∞v
894	N₂O^-	Nitrous oxide anion	²A^'	C_s
895	NNS	Nitrogen sulfide	¹Σ	C_∞v
896	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
897	CO₂	Carbon dioxide	¹Σ_g	D_∞h
898	CO₂^-	Carbon dioxide anion	²A₁	C_2v
899	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
900	OCS	Carbonyl sulfide	¹Σ	C_∞v
901	SiO₂	silicon dioxide	¹Σ_g	D_∞h
902	CS₂	Carbon disulfide	¹Σ_g	D_∞h
903	CS₂^-	Carbon disulfide anion	²A₁	C_2v
904	TiO₂	Titanium dioxide	¹A₁	C_2v
905	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
906	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
907	OCSe	Carbonyl selenide	¹Σ	C_∞v
908	SCSe	Carbon sulfide selenide
909	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
910	CSe₂	Carbon diselenide	¹A₁	D_∞h
911	NO₂	Nitrogen dioxide	²A₁	C_2v
912	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
913	NSO	sulfinyl amidogen
914	PO₂	Phosphorus dioxide	²A₁	C_2v
915	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
916	SNO	Nitrogen oxide sulfide
917	AsO₂	Aresenic dioxide	²A₁	C_2v
918	O₃	Ozone	¹A₁	C_s
919	O₃^-	Ozone anion	²B₁	C_2v
920	SO₂	Sulfur dioxide	¹A₁	C_2v
921	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
922	SSO	Disulfur monoxide	¹A^'	C_s
923	S₃	Sulfur trimer	¹A₁	C_2v
924	S₃	Sulfur trimer
925	S₃^-	Sulfur trimer anion	²B₁	C_2v
926	S₃⁺	Sulfur trimer cation	²B₂	C_2v
927	SeO₂	Selenium dioxide	¹A₁	C_2v
928	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
929	HCCO	ketenyl radical	²Π	C_∞v
930	HCCO	ketenyl radical	²A^"	C_s
931	HCNO	fulminic acid	¹Σ	C_∞v
932	HCNO	fulminic acid	¹A^'	C_s
933	HNCO	Isocyanic acid	¹A^'	C_s
934	HNCS	Isothiocyanic acid
935	HNCS	Isothiocyanic acid
936	HSCN	thiocyanic acid	¹A^'	C_s
937	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
938	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
939	HCOO	formate neutral radical	²A^'	C_s
940	HOCO	Hydrocarboxyl radical	¹A^'	cis
941	HOCO	Hydrocarboxyl radical	¹A^'	trans
942	HNO₂	Nitrous acid	¹A^'	C_s
943	O₃H⁺	protonated ozone	¹A^'	C_s
944	O₃H⁺	protonated ozone
945	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
946	C₂H₂O	Oxirene	¹A₁	C_2v
947	CH₂CO	Ketene	¹A₁	C_2v
948	CH₂CO⁺	Ketene cation	²B₁	C_2v
949	HCCOH	ethynol	¹A^'	C_s
950	CH₂CS	Thioketene
951	Be(OH)₂	Beryllium hydroxide
952	Be(OH)₂	Beryllium hydroxide
953	Be(OH)₂	Beryllium hydroxide
954	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
955	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
956	NH₂NO	Nitrosamide	¹A	C₁
957	CH₂O₂	Dioxirane	¹A₁	C_2v
958	H₂COO	Dioxymethyl radical	²A^'	C_s
959	H₂COO⁺	dioxymethyl cation	²A^'	C_s
960	HCOOH	Formic acid	¹A^'	C_s
961	HCOOH	Formic acid
962	H₂O₃	Hydrogen trioxide	¹A	C₂
963	HSSSH	trisulfane	¹A	C₂
964	HSSSH	trisulfane	¹A^'	C_s
965	NaOCH₃	Sodium methoxide	¹A₁	C_3v
966	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
967	BH₃CO	Borane carbonyl	¹A₁	C_3v
968	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
969	CH₂CHO	Vinyloxy radical	²A^"	C_s
970	CH₂COH⁺	ketene, protonated
971	CH₃CO	Acetyl radical	²A^'	C_s
972	CH₃CO⁺	acetyl cation	¹A₁	C_3v
973	CH₂NOH	formaldoxime	¹A^'	C_s
974	CH₃NO	nitrosomethane	¹A^'	C_s
975	CHONH₂	formamide	¹A^'	Planar
976	CHONH₂	formamide	¹A	Non-Planar
977	CNOH₃	1,2-oxaziridine	¹A	C₁
978	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
979	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
980	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
981	CHSNH₂	thioformamide
982	NHCHSH	Methanimidothioic acid
983	CH₂OOH	CH2OOH radical	²A	C₁
984	CH₃OO	methylperoxy radical	²A^"	C_s
985	CH₃OO^-	methylperoxy anion	¹A^'	C_s
986	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
987	C₂H₄O	Ethylene oxide	¹A₁	C_2v
988	C₂H₄O⁺	ethylene oxide cation
989	CH₂CHOH	ethenol	¹A^'	C_s
990	CH₃CHO	Acetaldehyde	¹A^'	C_s
991	CH₃CHO⁺	acetaldehyde cation
992	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
993	C₂H₄S	Thiirane	¹A₁	C_2v
994	CH₂CHSH	Ethenethiol
995	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
996	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
997	NH₂CHOH⁺	Formamide, O-protonated
998	CH₃OOH	Methyl peroxide	¹A	C₁
999	CH₃SSH	Hydrogen methyl disulfide
1000	HSCH₂SH	Methanedithiol
1001	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1002	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1003	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1004	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1005	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1006	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1007	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1008	CH₃OCH₂	methoxymethyl radical	²A	C₁
1009	NH₂CH₂OH	aminomethanol
1010	CH₃CH₂OH	Ethanol	¹A^'	C_s
1011	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1012	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1013	CH₃CH₂SH	ethanethiol	¹A	C₁
1014	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1015	CH₃SCH₃⁺	dimethyl sulfide cation
1016	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1017	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1018	H₂OCH₃OH	water methanol dimer	¹A	C₁
1019	CuF₂	Copper difluoride	²Π_g	D_∞h
1020	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1021	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1022	FCN	Cyanogen fluoride	¹Σ	C_∞v
1023	ClCN	chlorocyanogen	¹Σ	C_∞v
1024	BrCN	Cyanogen bromide	¹Σ	C_∞v
1025	FBO	Boron monofluoride monoxide
1026	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1027	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1028	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1029	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1030	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1031	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1032	BeBr₂	Beryllium bromide
1033	CaBr₂	Calcium dibromide
1034	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1035	FCO	Carbonyl fluoride	²A^'	C_s
1036	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1037	ClCO	carbonyl monochloride	²A^'	C_s
1038	BF₂	Boron difluoride radical	²A₁	C_2v
1039	FNO	Nitrosyl fluoride	¹A^'	C_s
1040	ClNO	Nitrosyl chloride	¹A^'	C_s
1041	FNS	Thionitrosyl fluoride	¹A^'	C_s
1042	FSN	Thiazyl fluoride	¹A^'	C_s
1043	OPCl	Phosphorus oxychloride
1044	BrNO	Nitrosyl bromide	¹A^'	C_s
1045	CF₂	Difluoromethylene	¹A₁	D_∞h
1046	CF₂	Difluoromethylene	³B₁	C_2v
1047	CFCl	chlorofluoromethylene	¹A^'	C_s
1048	SiF₂	Silicon difluoride	¹A₁	C_2v
1049	SiF₂	Silicon difluoride	³B₁	C_2v
1050	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1051	CCl₂	dichloromethylene	¹A₁	C_2v
1052	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1053	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1054	GeF₂	Germanium difluoride	¹A₁	C_2v
1055	GeCl₂	Germanium dichloride	¹A₁	C_2v
1056	CBr₂	dibromomethylene	¹A₁	C_2v
1057	CBr₂	dibromomethylene	³B₁	C_2v
1058	FOO	Dioxygen monofluoride radical	²A^"	C_s
1059	FOO⁺	Fluorine dioxide cation
1060	ClOO	chloroperoxy radical	²A^"	C_s
1061	OClO	Chlorine dioxide	²B₁	D_∞h
1062	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1063	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1064	ClSO	Sulfur chloride oxide	²A^"	C_s
1065	ClS₂	Sulfur chloride	²A^"	C_s
1066	BrOO	Bromine dioxide
1067	OBrO	Bromine dioxide radical	²B₁	C_2v
1068	NF₂	Difluoroamino radical	²B₁	C_2v
1069	PF₂	Phosphorus difluoride
1070	PF₂⁺	Phosphorus difluoride cation
1071	FClO	chlorosyl fluoride	¹A^'	C_s
1072	F₂O	Difluorine monoxide	¹A₁	C_2v
1073	ClOF	Chlorine hypofluorite	¹A^'	C_s
1074	SF₂	sulfur difluoride	¹A₁	C_2v
1075	SF₂^-	sulfur difluoride anion	²A^'	C_s
1076	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1077	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1078	SCl₂	Sulfur dichloride	¹A₁	C_2v
1079	SeF₂	Selenium difluoride
1080	BrOCl	Bromine hypochlorite	¹A^'	C_s
1081	SeCl₂	Selenium Dichloride
1082	SBr₂	Sulfur dibromide
1083	SeBr₂	Selenium dibromide
1084	BrOBr	Bromine oxide	¹A₁	C_2v
1085	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1086	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1087	Br₃^-	tribromide anion
1088	SFCl	Sulfur chloride fluoride
1089	HCCF	Fluoroacetylene	¹Σ	C_∞v
1090	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1091	HCCCl	Chloroacetylene	¹Σ	C_∞v
1092	HCCBr	bromoacetylene	¹Σ	C_∞v
1093	HFCO	formyl fluoride	¹A^'	C_s
1094	HFCO⁺	formyl fluoride cation	²A^'	C_s
1095	COHCl	Formyl chloride	¹A^'	C_s
1096	COHBr	Formyl bromide	¹A^'	C_s
1097	BHF₂	Difluoroborane	¹A₁	C_2v
1098	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1099	CHCl₂	dichloromethyl radical	²B₁	C_2v
1100	CHCl₂	dichloromethyl radical	²A^'	C_s
1101	CHF₂	difluoromethyl radical	²A	C_s
1102	CHF₂⁺	difluoromethyl cation
1103	CHFCl	Chlorofluoromethyl radical
1104	CHFCl⁺	Chlorofluoromethyl cation
1105	CHCl₂⁺	dichloromethyl cation
1106	CHBr₂	dibromomethyl radical
1107	HOClO	Chlorous acid	¹A	C₁
1108	NHF₂	difluoramine
1109	NHCl₂	dichloroamine
1110	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1111	CH₂FCl	fluorochloromethane	¹A^'	C_s
1112	SiH₂F₂	difluorosilane
1113	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1114	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1115	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1116	CH₂Br₂	dibromomethane	¹A₁	C_2v
1117	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1118	CH₃MgBr	Methyl Magnesium Bromide
1119	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1120	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1121	C₂H₃Br	vinyl bromide	¹A^'	C_s
1122	CH₂FOH	fluoromethanol
1123	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1124	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1125	CHClCH₃	1-chloroethyl radical	²A	C₁
1126	C₂H₅F	fluoroethane	¹A^'	C_s
1127	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1128	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1129	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1130	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1131	C₄	Carbon tetramer	³Σ_g	D_∞h
1132	C₄	Carbon tetramer
1133	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1134	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1135	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1136	C₄H₄	cyclobutadiene	¹A_g	D_2h
1137	C₄H₄	Tetrahedrane
1138	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1139	C₄H₆	Cyclobutene	¹A₁	C_2v
1140	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1141	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1142	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1143	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1144	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1145	C₄H₈	methylcyclopropane	¹A^'	C_s
1146	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1147	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1148	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1149	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1150	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1151	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1152	Li₃N	trilithium nitride	¹A^'	D_3h
1153	Li₃N	trilithium nitride	¹A₁	C_3v
1154	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1155	P₄	Phosphorus tetramer	¹A₁	T_d
1156	As₄	Arsenic tetramer	¹A₁	T_d
1157	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1158	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1159	H₂CNCN	cyanamide, methylene
1160	HNCCNH	Ethenediimine
1161	C₃H₃N	acrylonitrile	¹A^'	C_s
1162	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1163	CH₃N₃	methyl azide	¹A^'	C_s
1164	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1165	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1166	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1167	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1168	CH₅N₃	Guanidine	¹A	C₁
1169	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1170	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1171	H₂NCHCHNH₂	diaminoethylene
1172	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1173	CH₆N₃⁺	guanidinium	¹A₁	D₃
1174	CH₇N₃	triaminomethane
1175	C₄H₈	cyclobutane	¹A₁	D_2d
1176	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1177	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1178	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1179	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1180	N(SiH₃)₃	trisilylamine
1181	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1182	(CH₃)₃NH⁺	protonated trimethyl amine
1183	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1184	Na₂O₂	disodium dioxide
1185	K₂O₂	dipotassium dioxide
1186	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1187	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1188	ONNO	NO dimer	¹A_g	trans C2H
1189	ONNO	NO dimer	¹A₁	cis C2V
1190	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1191	CO₃^--	carbonate	¹A₁^'	D_3h
1192	CS₃^--	Carbonotrithioate
1193	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1194	NO₃^-	nitrate anion	¹A₁^'	D_3h
1195	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1196	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1197	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1198	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1199	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1200	SO₃^--	Sulfate dianion
1201	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1202	SeO₃	selenium trioxide	¹A₁^'	D_3h
1203	S₄	Sulfur tetramer
1204	S₄	Sulfur tetramer
1205	S₄	Sulfur tetramer
1206	HCO₃^-	bicarbonate anion
1207	HNO₃	Nitric acid	¹A^'	C_s
1208	HSO₃	Hydroxysulfonyl radical	²A	C₁
1209	NH₂NO₂	nitramide	¹A^'	C_s
1210	C₃H₂O	Propadienal
1211	C₃H₂O	Propadienal
1212	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1213	H₂CO₃	Carbonic acid	¹A₁	C_2v
1214	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1215	H₂SO₃	Sulfurous acid	¹A^'	C_s
1216	CH₃NCO	methylisocyante
1217	HOCH₂CN	cyanomethanol
1218	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1219	CH₃ONO	Methyl nitrite	¹A^'	C₁
1220	NH₂COOH	Carbamic acid	¹A^'	C_s
1221	NH₂COOH	Carbamic acid	¹A	C₁
1222	H₃AlO₃	Aluminum hydroxide
1223	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1224	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1225	CH₂CHCHO	Acrolein	¹A^'	C_s
1226	CH₂CHCHO	Acrolein
1227	NH₂CONH₂	Urea	¹A	C₂
1228	NH₂CONH₂	Urea	¹A^'	C_s
1229	NH₂CONH₂	Urea	¹A₁	C_2v
1230	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1231	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1232	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1233	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1234	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1235	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1236	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1237	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1238	CH₂C(OH)NH₂	1-amino vinyl alchohol
1239	CH₃C(OH)=NH	Ethaninidic acid
1240	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1241	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1242	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1243	CH₃CSNH₂	Ethanethioamide
1244	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1245	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1246	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1247	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1248	C₃H₅OH	Cyclopropanol	¹A	C₁
1249	C₃H₆O	2-Propen-1-ol	¹A	C₁
1250	C₃H₆O	Acetone enol	¹A^'	C_s
1251	C₃H₆O	Oxetane	¹A₁	C_2v
1252	C₃H₆O	Oxetane	¹A^'	C_s
1253	CH₃CH₂CHO	Propanal	¹A^'	C_s
1254	CH₃COCH₃^-	acetone anion	²A^'	C_s
1255	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1256	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1257	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1258	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1259	C₃H₇OH	1-Propanol	¹A^'	C_s
1260	C₃H₇OH	1-Propanol
1261	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1262	Li₂F₂	Lithium fluoride dimer
1263	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1264	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1265	FNO₂	Nitryl fluoride	¹A₁	C_2v
1266	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1267	ClNO₂	Nitryl chloride	¹A₁	C_2v
1268	ClONO	chlorine nitrite	¹A^'	CS cis
1269	BrONO	Bromine nitrite	¹A^'	CS trans
1270	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1271	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1272	CF₂O	Carbonic difluoride	¹A₁	C_2v
1273	CF₂O⁺	Carbonic difluoride cation
1274	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1275	CCl₂O	Phosgene	¹A₁	C_2v
1276	Cl₂CS	Thiophosgene	¹A₁	C_2v
1277	COBr₂	Carbonic dibromide	¹A₁	C_2v
1278	BF₃	Borane, trifluoro-	¹A^'	D_3h
1279	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1280	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1281	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1282	BF₃⁺	boron trifluoride cation
1283	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1284	BClF₂	Chlorodifluoroborane
1285	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1286	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1287	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1288	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1289	BCl₃⁺	Boron Trichloride cation
1290	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1291	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1292	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1293	BBr₃	Boron tribromide	¹A₁^'	D_3h
1294	ClO₃^-	chlorate anion	¹A₁	C_3v
1295	CF₃	Trifluoromethyl radical	²A₁	C_3v
1296	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1297	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1298	CF₂Cl	difluorochloromethyl radical
1299	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1300	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1301	CFCl₂	dichlorofluoromethyl radical
1302	CCl₃	Trichloromethyl radical	²A₁	C₃
1303	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1304	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1305	CBr₃	tribromomethyl radical
1306	FOOF	Perfluoroperoxide	¹A	C₂
1307	ClO₂F	Chloryl fluoride	¹A^'	C_s
1308	F₂SO	Thionyl Fluoride	¹A^'	C_s
1309	ClOOCl	Dichlorine dioxide	¹A	C₂
1310	FSSF	Difluorodisulfane	¹A	C₂
1311	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1312	SOCl₂	thionyl chloride	¹A^'	C_s
1313	SSCl₂	Thiothionyl chloride
1314	SeOCl₂	selenium oxychloride	¹A^'	C_s
1315	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1316	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1317	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1318	NCl₃	nitrogen trichloride	¹A₁	C_3v
1319	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1320	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1321	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1322	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1323	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1324	ClSSCl	Disulfur dichloride	¹A	C₂
1325	SF₃	Sulfur trifluoride	²A^'	C_s
1326	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1327	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1328	BrF₃	Bromine trifluoride	¹A₁	C_2v
1329	HClO₃	Chloric Acid	¹A^'	C_s
1330	HClO₃	Chloric Acid	¹A	C₁
1331	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1332	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1333	SiHF₃	trifluorosilane
1334	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1335	CDCl₃	trichloromethane-d	¹A₁	C_3v
1336	CHCl₃	Chloroform	¹A₁	C_3v
1337	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1338	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1339	CHFClBr	fluorochlorobromomethane	¹A	C₁
1340	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1341	CHBr₂F	dibromofluoromethane
1342	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1343	CHBr₃	bromoform	¹A₁	C_3v
1344	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1345	AsF₃H⁺	Arsenic trifluoride, protonated
1346	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1347	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1348	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1349	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1350	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1351	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1352	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1353	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1354	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1355	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1356	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1357	CH₃COF	Acetyl fluoride	¹A^'	NULL
1358	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1359	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1360	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1361	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1362	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1363	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1364	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1365	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1366	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1367	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1368	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1369	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1370	CH₂CHCH₂F	Allyl Fluoride
1371	CH₂CHCH₂F	Allyl Fluoride
1372	CH₃CHCHF	trans-1-Fluoro-1-propene
1373	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1374	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1375	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1376	CH₂FCH₂OH	2-fluoroethanol
1377	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1378	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1379	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1380	CH₂FCH₂CH₃	1-Fluoropropane
1381	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1382	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1383	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1384	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1385	B₅H₉	pentaborane9
1386	C₅H₄	pentatetraene
1387	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1388	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1389	C₅H₆	Propellane	¹A₁	D_3h
1390	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1391	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1392	C₅H₈	1,4-Pentadiene	¹A	C₂
1393	C₅H₈	1-pentyne	¹A^'	C_s
1394	C₅H₈	Bicyclo[1.1.1]pentane
1395	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1396	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1397	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1398	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1399	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1400	C₃H₂N₂	Malononitrile	¹A₁	C_s
1401	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1402	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1403	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1404	C₄H₄N	pyrrolide radical	²A₂	C_2v
1405	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1406	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1407	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1408	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1409	C₄H₅N	Pyrrole	¹A₁	C_2v
1410	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1411	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1412	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1413	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1414	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1415	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1416	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1417	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1418	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1419	B₂O₃	diboron trioxide
1420	B₂O₃	diboron trioxide
1421	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1422	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1423	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1424	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1425	HOONO₂	peroxy nitric acid	¹A	C₁
1426	HSO₄^-	bisulfate anion	¹A^'	C_s
1427	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1428	CHOOCHO	diformyl ether
1429	H₂SO₄	Sulfuric acid	¹A	C₁
1430	H₂SeO₄	Selenic acid	¹A	C₂
1431	C₃H₃NO	Isoxazole	¹A^'	C_s
1432	C₃H₃NO	Oxazole	¹A^'	C_s
1433	C₃H₃NS	Thiazole
1434	H₃PO₄	Phosphoric Acid	¹A	C₃
1435	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1436	C₄H₄Se	selenophene
1437	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1438	C₃H₄O₂	propanedial	¹A	C₁
1439	C₃H₄O₂	propenalol	¹A^'	C_s
1440	HOCHCCHOH	allenediol	¹A	C₂
1441	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1442	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1443	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1444	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1445	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1446	C₄H₆O	cis-2-butenal	¹A	C_s
1447	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1448	CH₂CHSCHCH₂	Divinyl sulfide
1449	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1450	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1451	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1452	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1453	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1454	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1455	C₄H₁₀O	1-Butanol	¹A^'	C_s
1456	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1457	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1458	C₄H₉SH	1-Butanethiol
1459	FNO₃	Fluorine nitrate	¹A^'	C_s
1460	ClONO₂	Chlorine nitrate	¹A^'	C_s
1461	BrONO₂	Bromine nitrate	¹A^'	C_s
1462	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1463	ClO₄^-	perchlorate anion	¹A₁	T_d
1464	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1465	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1466	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1467	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1468	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1469	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1470	CF₄	Carbon tetrafluoride	¹A₁	T_d
1471	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1472	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1473	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1474	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1475	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1476	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1477	CCl₄	Carbon tetrachloride	¹A₁	T_d
1478	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1479	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1480	CBrCl₂F	bromodichlorofluoromethane
1481	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1482	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1483	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1484	CBr₂ClF	dibromochlorofluoromethane
1485	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1486	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1487	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1488	CBr₄	Carbon tetrabromide	¹A₁	T_d
1489	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1490	GeBr₄	Germanium tetrabromide
1491	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1492	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1493	SeF₄	Selenium tetrafluoride
1494	SCl₄	Sulfur tetrachloride
1495	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1496	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1497	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1498	HClO₄	perchloric acid	¹A	C_s
1499	CF₃OH	trifluoromethanol	¹A^'	C_s
1500	CH₂ClCCCl	1,3-dichloropropyne
1501	CHCl₂CCH	3,3-dichloropropyne
1502	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1503	CHCl₂CHO	dichloroacetaldehyde
1504	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1505	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1506	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1507	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1508	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1509	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1510	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1511	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1512	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1513	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1514	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1515	CH₂FCH₂CH₂F	1,3-difluoropropane
1516	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1517	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1518	C₂H₂N₂O	Furazan
1519	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1520	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1521	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1522	C₆H₄	Benzyne	¹A₁	C_2v
1523	C₆H₅	phenyl	²A₁	C_2v
1524	C₆H₅^-	phenyl anion	¹A₁	C_2v
1525	C₆H₆	Prismane
1526	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1527	C₆H₆	Benzene	¹A_1g	D_6h
1528	C₆H₆	Benzvalene	¹A₁	C_2v
1529	C₆H₆	Dewar Benzene
1530	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1531	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1532	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1533	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1534	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1535	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1536	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1537	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1538	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1539	C₆H₁₂	hex-1-ene	¹A^'	C_s
1540	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1541	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1542	B₃N₃H₆	borazine	¹A₁^'	D_3h
1543	C₆H₆	Fulvene	¹A₁	C_2v
1544	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1545	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1546	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1547	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1548	C₃H₂O₃	vinylene carbonate
1549	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1550	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1551	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1552	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1553	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1554	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1555	C₅H₆O	2H-Pyran
1556	C₅H₆O	2-methylfuran	¹A^'	C_s
1557	C₅H₆O	Pentadienal
1558	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1559	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1560	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1561	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1562	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1563	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1564	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1565	C₅H₈O	Cyclopentanone	¹A	C₂
1566	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1567	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1568	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1569	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1570	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1571	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1572	C₄F₂	difluorobutadiyne
1573	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1574	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1575	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1576	C₂ClF₃	Ethene, chlorotrifluoro-
1577	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1578	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1579	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1580	C₂Br₄	tetrabromoethene
1581	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1582	SiF₅^-	silicon pentafluoride anion
1583	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1584	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1585	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1586	SF₅	Sulfur pentafluoride	²A₁	C_4v
1587	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1588	BrF₅	bromine pentafluoride	¹A₁	C_4v
1589	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1590	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1591	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1592	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1593	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1594	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1595	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1596	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1597	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1598	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1599	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1600	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1601	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1602	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1603	C₄H₈O₂	Butanoic acid	¹A	C₁
1604	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1605	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1606	C₇H₈	Norbornadiene	¹A₁	C_2v
1607	C₇H₁₄	cycloheptane	¹A	C₂
1608	CH(CN)₃	tricyanomethane
1609	HN=C=C(CN)₂	Dicyanoketenimine
1610	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1611	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1612	C₅H₈O₂	Acetylacetone	¹A	C₂
1613	C₇H₁₀	Norbornene
1614	F₂CCCF₂	tetrafluoroallene
1615	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1616	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1617	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1618	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1619	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1620	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1621	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1622	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1623	C₈H₆	Calicene	¹A₁	C_2v
1624	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1625	C₈H₆	Pentalene	¹A_g	C_2h
1626	C₈H₈	cubane	¹A_1G	O_h
1627	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1628	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1629	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1630	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1631	S₄N₄	Tetrasulfur tetranitride
1632	S₈	Octasulfur	¹A₁	D_4d
1633	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1634	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1635	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1636	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1637	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1638	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1639	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1640	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1641	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1642	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1643	C₆H₄Cl₂	1,4-dichlorobenzene
1644	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1645	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1646	C₉H₂₀	Nonane	¹A₁	C_2v
1647	C(CN)₄	tetracyanomethane	¹A₁	T_d
1648	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1649	CH₃COC₆H₅	acetophenone	¹A	C₁
1650	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1651	C₃F₆	hexafluoropropene
1652	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1653	C₈H₁₈O	1-Octanol
1654	C₁₀H₈	Azulene	¹A₁	C_2v
1655	C₁₀H₈	naphthalene	¹A_g	D_2h
1656	C₁₀H₁₀	bullvalene
1657	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1658	C₁₀H₂₂	Decane	¹A_G	C_2h
1659	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1660	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1661	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
1662	C₁₂H₈	biphenylene	¹A_g	D_2h
1663	S₂F₁₀	disulphur decafluoride
1664	C₁₆H₁₀	Pyrene	¹A_g	D_2h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	Cu	Copper atom	cu
6	NaH^-	sodium hydride anion	nah-
7	Zn^-	Zinc atom anion	zn-
8	Zn⁺	Zinc atom cation	zn+
9	MgH^-	magnesium monohydride anion	mgh-
10	MgH⁺	magnesium monohydride cation	mgh+
11	AlH^-	aluminum monohydride anion	alh-
12	AlH⁺	aluminum monohydride cation	alh+
13	AlH₂^-	aluminum dihydride anion	alh2-
14	AlH₂⁺	aluminum dihydride cation	alh2+
15	AlH₄^-	Aluminum tetrahydride anion	alh4-
16	Ti^-	Titanium atom anion	ti-
17	Ti⁺	Titanium atom cation	ti+
18	Sn	Tin atom	sn
19	Sn⁺	Tin cation	sn+
20	SiH₂^-	silicon dihydride anion	sih2-
21	SiH₂⁺	silicon dihydride cation	sih2+
22	CH₄⁺	Methane cation	ch4+
23	SiH₄⁺	Silane cation	sih4+
24	SnH₄	Stannane	snh4
25	Sb	Antimony atom	sb
26	NH^-	Imidogen anion	nh-
27	PH^-	phosphorus monohydride anion	ph-
28	PH⁺	phosphorus monohydride cation	ph+
29	SbH	Antimony monohydride	sbh
30	NH₂^-	amino anion	nh2-
31	PH₂^-	Phosphino anion	ph2-
32	PH₂⁺	Phosphino cation	ph2+
33	SbH₃	Stibine	sbh3
34	Cr	Chromium atom	cr
35	Te	Tellurium atom	te
36	Te⁺	Tellurium atom cation	te+
37	TeH	Telluryl radical	teh
38	H₂Te	Hydrogen Telluride	h2te
39	Mn	Manganese atom	mn
40	I	Iodine atom	iodine
41	I^-	Iodine atom anion	iodine-
42	I⁺	Iodine atom cation	iodine+
43	HI	Hydrogen iodide	hi
44	HI⁺	Hydrogen iodide cation	hi+
45	H₂F⁺	dihydrogen fluoride cation	h2f+
46	H₂I⁺	Iodonium	h2i+
47	Fe	Iron atom	fe
48	Xe	Xenon atom	xe
49	XeH⁺	Xenon, protonated	xeh+
50	Co	Cobalt atom	cobalt
51	Ni	Nickel atom	ni
52	Li₂⁺	lithium diatomic cation	li2+
53	NaLi⁺	lithium sodium cation	lina+
54	Cu₂	Copper diatomic	cu2
55	Be₂^-	Beryllium diatomic anion	be2-
56	Mg₂^-	magnesium diatomic anion	mg2-
57	Mg₂⁺	magnesium diatomic cation	mg2+
58	B₂^-	Boron diatomic anion	b2-
59	BC^-	boron monocarbide anion	bc-
60	SiC^-	silicon monocarbide anion	sic-
61	SiC⁺	silicon monocarbide cation	sic+
62	Si₂^-	silcon diatomic anion	si2-
63	CH₃CH	methylmethylene	ch3ch
64	BeN^-	Beryllium mononitride anion	ben-
65	AlN^-	aluminum mononitride anion	aln-
66	AlN⁺	aluminum mononitride cation	aln+
67	CP^-	carbon monophosphide anion	cp-
68	CP⁺	carbon monophosphide cation	cp+
69	SiN^-	silicon mononitride anion	sin-
70	SiN⁺	silicon mononitride cation	sin+
71	SiP^-	Silicon monophosphide anion	sip-
72	SiP⁺	Silicon monophosphide cation	sip+
73	TiN	Titanium mononitride	tin
74	PN^-	phosphorus nitride anion	pn-
75	PN⁺	phosphorus nitride cation	pn+
76	P₂^-	phosphorus diatomic anion	p2-
77	SbN	Antimony nitride	sbn
78	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
79	LiO⁺	lithium oxide cation	lio+
80	NaO^-	sodium oxide anion	nao-
81	NaO⁺	sodium oxide cation	nao+
82	BeO^-	Beryllium monoxide anion	beo-
83	MgO^-	magnesium oxide anion	mgo-
84	MgO⁺	magnesium oxide cation	mgo+
85	MgS^-	magnesium sulfide anion	mgs-
86	MgS⁺	magnesium sulfide cation	mgs+
87	BeS^-	Beryllium monosulfide anion	bes-
88	BeS⁺	Beryllium monosulfide cation	bes+
89	BO^-	boron monoxide anion	bo-
90	AlO^-	Aluminum monoxide anion	alo-
91	AlO⁺	aluminum monoxide cation	alo+
92	BS^-	boron monosulfide anion	bs-
93	BS⁺	boron monosulfide cation	bs+
94	AlS^-	aluminum monosulfide anion	als-
95	AlS⁺	aluminum monosulfide cation	als+
96	CS^-	carbon monosulfide anion	cs-
97	CS⁺	carbon monosulfide cation	cs+
98	SiO^-	silicon monoxide anion	sio-
99	SiO⁺	silicon monoxide cation	sio+
100	SiS^-	silicon monosulfide anion	sis-
101	SiS⁺	silicon monosulfide cation	sis+
102	CSe^-	Carbon monoselenide anion	cse-
103	CSe⁺	Carbon monoselenide cation	cse+
104	NS⁺	nitrogen sulfide cation	ns+
105	PO^-	phosphorus monoxide anion	po-
106	PO⁺	phosphorus monoxide cation	po+
107	PS^-	phosphorus monosulfide anion	ps-
108	PS⁺	phosphorus monosulfide cation	ps+
109	SO^-	sulfur monoxide anion	so-
110	S₂^-	sulfur diatomic anion	s2-
111	S₂⁺	sulfur diatomic cation	s2+
112	SeO^-	selenium monoxide anion	seo-
113	SeO⁺	selenium monoxide cation	seo+
114	SeS^-	selenium monosulfide anion	ses-
115	SeS⁺	selenium monosulfide cation	ses+
116	TeO	Tellurium monoxide	teo
117	Se₂^-	selenium diatomic anion	se2-
118	Se₂⁺	selenium diatomic cation	se2+
119	Te₂	Tellurium diatomic	te2
120	HCS^-	Thioformyl anion	hcs-
121	HCS⁺	Thioformyl cation	hcs+
122	LiCl^-	lithium chloride anion	licl-
123	LiCl⁺	lithium chloride cation	licl+
124	NaF^-	sodium fluoride anion	naf-
125	NaCl^-	sodium chloride anion	nacl-
126	NaCl⁺	sodium chloride cation	nacl+
127	LiBr^-	lithium bromide anion	libr-
128	LiBr⁺	lithium bromide cation	libr+
129	NaBr^-	sodium bromide anion	nabr-
130	NaBr⁺	sodium bromide cation	nabr+
131	LiI	Lithium Iodide	lii
132	NaI	Sodium Iodide	nai
133	KI	Potassium Iodide	ki
134	LiF^-	lithium fluoride anion	lif-
135	BeF⁺	Beryllium monofluoride cation	bef+
136	MgF^-	magnesium fluoride anion	mgf-
137	MgCl^-	magnesium monochloride anion	mgcl-
138	MgCl⁺	magnesium monochloride cation	mgcl+
139	ZnF^-	Zinc monofluoride anion	znf-
140	ZnF⁺	Zinc monofluoride cation	znf+
141	BeCl^-	beryllium monochloride anion	becl-
142	BeCl⁺	beryllium monochloride cation	becl+
143	BF^-	Boron monofluoride anion	bf-
144	BF⁺	Boron monofluoride cation	bf+
145	AlF^-	Aluminum monofluoride anion	alf-
146	AlF⁺	Aluminum monofluoride cation	alf+
147	BCl^-	boron monochloride anion	bcl-
148	BCl⁺	boron monochloride cation	bcl+
149	AlI	Aluminum monoiodide	ali
150	CCl^-	carbon monochloride anion	ccl-
151	CCl⁺	carbon monochloride cation	ccl+
152	SiCl^-	silicon monochloride anion	sicl-
153	SiCl⁺	silicon monochloride cation	sicl+
154	NCl^-	nitrogen monochloride anion	ncl-
155	NCl⁺	nitrogen monochloride cation	ncl+
156	PF^-	phosphorus monofluoride anion	pf-
157	PF⁺	phosphorus monofluoride cation	pf+
158	PCl^-	phosphorus monochloride anion	pcl-
159	PCl⁺	phosphorus monochloride cation	pcl+
160	SbF	Antimony monofluoride	sbf
161	SbCl	Antimony monochloride	sbcl
162	ClO^-	chlorine monoxide anion	clo-
163	SF^-	sulfur monofluoride anion	sf-
164	SCl^-	sulfur monochloride anion	scl-
165	IO	Iodine monoxide	io
166	ClF^-	clorine monofluoride anion	clf-
167	BrF^-	bromine fluoride anion	brf-
168	BrF⁺	bromine fluoride cation	brf+
169	BrCl^-	bromine chloride anion	brcl-
170	BrCl⁺	bromine chloride cation	brcl+
171	IF	Iodine monofluoride	if
172	ICl	Iodine monochloride	icl
173	IBr	Iodine monobromide	ibr
174	I₂	Iodine diatomic	i2
175	I₂⁺	Iodine diatomic cation	i2+
176	HOI	Hypoiodous acid	hoi
177	FHF	Hydrogen difluoride	fhf
178	H₂F₂	Hydrogen fluoride dimer	h2f2
179	CH₃I	methyl iodide	ch3i
180	SiH₃I	Silyl Iodide	sih3i
181	C₃⁺	carbon trimer cation	c3+
182	C₃H₃⁺	cyclopropenyl cation	cpr+
183	CuCN	Copper cyanide	cucn
184	HCNN	diazomethyl radical	hcnn
185	CH₂CHNH₂	aminoethene	aminoethene
186	NH₂BHNH₂	diaminoborane	nh2bhnh2
187	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
188	N₂O⁺	Nitrous oxide cation	n2o+
189	OCS⁺	Carbonyl sulfide cation	cos+
190	CS₂⁺	Carbon disulfide cation	cs2+
191	SCTe	Carbon sulfide Telluride	scte
192	NO₂^-	Nitrogen dioxide anion	no2-
193	PO₂⁺	Phosphorus dioxide cation	po2+
194	O₃⁺	Ozone cation	o3+
195	SO₂⁺	Sulfur dioxide cation	so2+
196	TeO₂	Tellurium Dioxide	teo2
197	CS₂H⁺	Carbon disulfide, protonated	cs2h+
198	HOCN	cyanic acid	hocn
199	HCO₂^-	formate anion	hco2-
200	HNNO	nitrosoazane	hnno
201	HOCO⁺	Hydrocarboxyl cation	hoco+
202	HNO₂⁺	nitrous acid cation	hno2+
203	CH₃CO^-	Acetyl anion	ch3co-
204	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
205	CH₂(OH)₂	methanediol	ch2o2h2
206	ICN	Cyanogen iodide	icn
207	INO	Nitrosyl iodide	ino
208	CF₂^-	Difluoromethylene anion	cf2-
209	CF₂⁺	Difluoromethylene cation	cf2+
210	CCl₂⁺	dichloromethylene cation	ccl2+
211	ClOO⁺	chloroperoxy cation	cloo+
212	NF₂⁺	Difluoroamino cation	nf2+
213	SF₂⁺	sulfur difluoride cation	sf2+
214	I₃^-	triiodide	i3-
215	CH₂FI	fluoroiodomethane	ch2fi
216	CH₂ClI	chloroiodomethane	ch2cli
217	CH₂BrI	bromoiodomethane	ch2bri
218	CH₂I₂	Diiodomethane	ch2i2
219	CH₂CHF⁺	fluoroethene cation	ch2chf+
220	C₂H₃I	Vinyl iodide	c2h3i
221	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
222	C₂H₅I	Ethyl iodide	c2h5i
223	XeF₂	Xenon difluoride	xef2
224	C₄⁺	Carbon tetramer cation	c4+
225	C₄H₆	1-Methylcyclopropene	c3100047
226	C₄H₆	Methylenecyclopropane	c6142730
227	CH₃CCCH₃	2-Butyne	c503173
228	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
229	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
230	B(CH₃)₃	trimethylborane	bme3
231	C(CH₃)₃	Tert-butyl radical	tbutyl
232	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
233	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
234	SiH(CH₃)₃	trimethylsilane	trimsi
235	C₂N₂⁺	Cyanogen cation	c2n2+
236	C₃H₇N	Cyclopropylamine	cpram
237	C₃H₇N	Azetidine	azet
238	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
239	N(CH₃)₃	Trimethylamine	trimeam
240	Li₂O₂	dilithium dioxide	li2o2
241	CO₃	Carbon trioxide	co3
242	TeO₃	Tellurium trioxide	teo3
243	C₂H₂CO	cyclopropenone	c2h2co
244	HCCCHO	2-propynal	hcccho
245	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
246	H₂CS₃	thiocarbonic acid	h2cs3
247	C₂H₃NO	Nitrosoethylene	c2h3no
248	CH₃COO^-	acetate anion	ch3coo-
249	H₃BO₃	Boric acid	h3bo3
250	C₃H₄O	2-Propyn-1-ol	c107197
251	C₃H₄O	allenol	c9000071
252	C₃H₄O	Methylketene	c6004440
253	NH₂CONH₂⁺	Urea cation	urea+
254	NH₂CSNH₂	Thiourea	thiourea
255	CH₃COOH	Acetic acid	ch3cooh
256	CH₃OCHO	methyl formate	ch3ocho
257	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
258	CH₃CONH₂	Acetamide	acetamide
259	C₃H₆O	Propylene oxide	prox
260	CH₃COCH₃	Acetone	acetone
261	C₃H₆S	Thietane	thietane
262	C₃H₆S	Thiirane, methyl-	methiirane
263	C₂H₆O₂	1,2-Ethanediol	ethdiol
264	CH₃SOCH₃	Dimethyl sulfoxide	dmso
265	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
266	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
267	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
268	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
269	C₃H₇SH	1-Propanethiol	prsh
270	CH₃CHSHCH₃	2-Propanethiol	isoprsh
271	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
272	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
273	Na₂F₂	Sodium Fluoride Dimer	na2f2
274	Na₂Cl₂	Disodium dichloride	na2cl2
275	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
276	AlBr₃	Aluminum Bromide	albr3
277	ClO₃	Chlorine trioxide	clo3
278	BrO₃^-	Bromate anion	bro3-
279	SiCl₃	trichlorosilyl radical	sicl3
280	SiCl₃⁺	trichlorosilyl cation	sicl3+
281	NF₃⁺	Nitrogen trifluoride cation	nf3+
282	PF₃	Phosphorus trifluoride	pf3
283	SbF₃	Antimony Trifluoride	sbf3
284	SbCl₃	Antimony Trichloride	sbcl3
285	AsBr₃	Arsenic tribromide	asbr3
286	NI₃	Nitrogen triiodide	ni3
287	PI₃	Phosphorus triiodide	pi3
288	IF₃	iodone trifluoride	if3
289	CHF₂I	difluoroiodomethane	chf2i
290	CHFClI	fluorochloroiodomethane	chfcli
291	CHCl₂I	dichloroiodomethane	chcl2i
292	CHI₃	Iodoform	chi3
293	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
294	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
295	CH₃COCl	Acetyl Chloride	ch3cocl
296	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
297	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
298	CH₂CFCH₃	2-fluoropropene	2fpro
299	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
300	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
301	C₅H₆	1,3-Cyclopentadiene	c542927
302	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
303	C₅H₆	3-Penten-1-yne, (E)-	c2004695
304	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
305	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
306	C₅H₆	Cyclopropylacetylene	c6746947
307	C₅H₇	1,3-pentadienyl radical	pdyl
308	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
309	C₅H₈	1,2-Pentadiene	c591957
310	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
311	C₅H₈	1,3-Pentadiene, (E)-	c2004708
312	C₅H₈	2,3-Pentadiene	c591968
313	C₅H₈	Cyclobutane, methylene-	c1120565
314	C₅H₈	Cyclopentene	c142290
315	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
316	C₅H₁₀	1-Butene, 2-methyl-	c563462
317	C₅H₁₀	2-Butene, 2-methyl-	c513359
318	C₅H₁₀	2-Pentene, (E)-	c646048
319	C₅H₁₀	2-Pentene, (Z)-	c627203
320	C₅H₁₀	Cyclopentane	c287923
321	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
322	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
323	C₅H₁₂	Butane, 2-methyl-	buta2
324	C₅H₁₂	Pentane	pentane
325	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
326	C₂H₃N₃	1H-1,2,4-Triazole	c288880
327	C₃H₄N₂	1H-Pyrazole	1hpyraz
328	C₄H₅N	(E)-2-Butenenitrile	c627269
329	C₄H₅N	(Z)-2-Butenenitrile	c1190767
330	C₄H₅N	2H-pyrrole	pyrrole2
331	C₄H₅N	3H-pyrrole	pyrrole3
332	C₄H₅N	Cyclopropanecarbonitrile	c5500210
333	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
334	C₃H₆N₂	3-Aminopropionitrile	c151188
335	C₅H₈	Bicyclo[2.1.0]pentane	c185944
336	C₅H₈	Spiropentane	c157404
337	C₄H₉N	Cyclobutylamine	cbam
338	C₄H₉N	Pyrrolidine	pyrrolidine
339	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
340	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
341	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
342	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
343	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
344	PO₄^---	phosphate	po4---
345	SO₄^--	sulfate	so4--
346	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
347	CHOCOOH	oxo acetic acid	oaa
348	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
349	CH₃NO₃	Methyl nitrate	ch3no3
350	C₄H₄O	Furan	furan
351	C₄H₄O⁺	Furan cation	furan+
352	C₄H₄S	Thiophene	furans
353	C₃H₄O₂	β–Propiolactone	beta
354	C₃H₄O₂	2-Propenoic acid	propenoic2
355	C₂H₄O₃	trioxolane124	triox
356	CH₂CHCONH₂	Acrylamide	c79061
357	CH₅N₃S	Hydrazinecarbothioamide	c79196
358	H₂NCH₂COOH	Glycine	glycine
359	C₄H₆O	Cyclobutanone	cbutone
360	C₄H₆O	Furan, 2,3-dihydro-	furan23h
361	C₄H₆O	Furan, 2,5-dihydro-	furan25h
362	CHOCHCHCH₃	2-Butenal	butenal2
363	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
364	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
365	C₂H₆N₂O	Urea, methyl-	c598505
366	C₃H₆O₂	1,3-Dioxolane	dioxolane
367	CH₃COOCH₃	methyl acetate	aame
368	C₃H₇NO	dimethylformamide	dmf
369	C₃H₇NO	Propanamide	propanam
370	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
371	C₄H₈O	Cyclobutanol	c2919235
372	C₄H₈O	Furan, tetrahydro-	thf
373	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
374	CH₃COCH₂CH₃	2-Butanone	buta2one
375	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
376	CHOCH₂CH₂CH₃	Butanal	butanal
377	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
378	C₃H₈O₂	Methane, dimethoxy-	c109875
379	C₃H₈O₂	Propylene glycol	c57556
380	C₃H₈S₂	1,3-Propanedithiol	c109808
381	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
382	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
383	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
384	C₄H₁₀O	Ethoxy ethane	etoet
385	C₄H₁₀O	Propane, 2-methoxy-	c598538
386	C₄H₁₀O⁺	1-Butanol cation	butanol1+
387	C₂H₅SC₂H₅	Diethyl sulfide	etset
388	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
389	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
390	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
391	BF₄^-	tetrafluoroboron anion	bf4-
392	GeF₄	Germanium tetrafluoride	gef4
393	CCl₄⁺	Carbon tetrachloride cation	ccl4+
394	CF₃I	trifluoroiodomethane	cf3i
395	CCl₃I	trichloroiodomethane	ccl3i
396	CFClBrI	fluorochlorobromoiodomethane	cfclbri
397	CF₂I₂	difluorodiiodomethane	cf2i2
398	CCl₂I₂	dichlorodiiodomethane	ccl2i2
399	CBr₃I	tribromoiododmethane	cbr3i
400	CI₄	tetraiodomethane	ci4
401	SiI₄	silicon tetraiodide	sii4
402	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
403	HSO₃F	Fluorosulfonic acid	hso3f
404	CHClCCHCl	1,3-dichloroallene	chclcchcl
405	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
406	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
407	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
408	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
409	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
410	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
411	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
412	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
413	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
414	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
415	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
416	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
417	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
418	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
419	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
420	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
421	C₄H₉F	1-fluorobutane	butaf1
422	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
423	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
424	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
425	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
426	XeF₄	Xenon tetrafluoride	xef4
427	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
428	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
429	C₆H₆	2,4-Hexadiyne	hexadiyne
430	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
431	C₆H₆⁺	Benzene cation	c6h6+
432	C₆H₈	(E)-hexa-1,3,5-triene	c821078
433	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
434	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
435	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
436	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
437	C₆H₈	3-Methylenecyclopentene	c930267
438	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
439	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
440	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
441	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
442	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
443	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
444	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
445	C₆H₁₀	1,5-Hexadiene	c592427
446	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
447	C₆H₁₀	1-Hexyne	hexyne1
448	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
449	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
450	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
451	C₆H₁₀	2-Hexyne	c764352
452	C₆H₁₀	cyclohexene	cyclohexene
453	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
454	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
455	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
456	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
457	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
458	C₆H₁₂	(E)-2-Hexene	e2hexene
459	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
460	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
461	C₆H₁₂	(Z)-hex-2-ene	z2hexene
462	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
463	C₆H₁₂	3-methylenepentane	c760214
464	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
465	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
466	C₆H₁₂	Cyclohexane	cyclohexane
467	C₆H₁₂	Cyclopentane, methyl-	c96377
468	C₆H₁₂	Ethylcyclobutane	c4806615
469	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
470	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
471	C₆H₁₄	Hexane	hexane
472	C₆H₁₄	Pentane, 2-methyl-	penta2
473	C₆H₁₄	Pentane, 3-methyl-	penta3
474	C₄N₂	2-Butynedinitrile	c4n2
475	C₂H₂N₄	sym-tetrazine	ttz
476	C₃H₃N₃	1,3,5-Triazine	triazine135
477	CH₃N₅	5-Aminotetrazole	c4418615
478	C₄H₄N₂	1,3-Diazine	diazine13
479	C₄H₄N₂	Pyrazine	pyrazine
480	C₄H₄N₂	Pyridazine	pyridazine
481	C₄H₄N₂	Succinonitrile	c110612
482	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
483	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
484	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
485	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
486	C₅H₅N	E-2,4-pentadienenitrile	bdcn
487	C₅H₅N	Pyridine	pyridine
488	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
489	C₅H₇N	(E)-2-Pentenenitrile	c26294984
490	C₅H₇N	(E)-3-Pentenenitrile	c16529661
491	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
492	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
493	C₅H₇N	Cyclobutanecarbonitrile	c4426113
494	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
495	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
496	C₅H₉N	Pentanenitrile	c110598
497	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
498	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
499	C₅H₁₁N	Cyclopentanamine	cypentam
500	C₅H₁₁N	Piperidine	piper
501	C₄H₁₂N₂	1,2-Butanediamine	c4426486
502	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
503	Li₂CO₃	Lithium Carbonate	li2co3
504	C₂O₄^--	oxalate anion	c2o4
505	C₄H₄O₂	2(5H)-Furanone	furanone
506	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
507	C₂H₄N₂O₂	Oxalamide	oxalamide
508	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
509	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
510	C₂H₄O₄	Formic acid dimer	fadimer
511	C₄H₅NO	3-Methylisoxazole	isox3m
512	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
513	C₄H₅NS	4-Methylthiazole	c693958
514	C₅H₆O	3-Methylfuran	furan3m
515	C₅H₆S	Thiophene, 2-methyl-	c554143
516	C₅H₆S	Thiophene, 3-methyl-	c616444
517	C₄H₆O₂	2,3-Butanedione	c431038
518	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
519	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
520	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
521	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
522	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
523	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
524	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
525	C₄H₆OS	Vinyl sulfoxide	c1115157
526	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
527	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
528	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
529	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
530	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
531	C₄H₇NO	2-Pyrrolidinone	c616455
532	C₄H₇NO	Methacrylamide	c79390
533	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
534	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
535	CH₃CH(NH₂)COOH	Alanine	alanine
536	CH₃NHCH₂COOH	Sarcosine	sarcosine
537	NH₂CH₂CH₂COOH	β–alanine	betaalanine
538	NH₂COOC₂H₅	Urethane	urethane
539	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
540	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
541	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
542	NH₂CONHC₂H₅	Urea, ethyl-	c625525
543	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
544	C₄H₈O₂	1,4-Dioxane	dioxan14
545	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
546	C₄H₈OS	s-Ethyl thioacetate	c625605
547	C₃H₈O₃	1,2,3-Propanetriol	glycerin
548	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
549	C₄H₉NO	Butanamide	c541355
550	C₄H₉NO	Propanamide, 2-methyl-	c563837
551	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
552	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
553	C₅H₁₀O	2-Pentanone	mpk
554	C₅H₁₀O	Cyclopentanol	c96413
555	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
556	C₅H₁₀O	Pentanal	pal
557	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
558	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
559	C₅H₁₀S	Cyclopentanethiol	c1679078
560	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
561	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
562	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
563	C₄H₁₀O₂	1,3-Butanediol	budiol13
564	C₄H₁₀O₂	1,4-Butanediol	budiol14
565	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
566	C₄H₁₀OS	Diethyl sulfoxide	c70291
567	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
568	C₄H₁₁NO	Diethylhydroxylamine	c3710847
569	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
570	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
571	C₅H₁₂O	1-Pentanol	pentanol1
572	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
573	C₅H₁₂O	2-Pentanol	peol2
574	C₅H₁₂O	3-Pentanol	pentan3ol
575	C₅H₁₂O	Butane, 1-methoxy-	meobu
576	C₅H₁₂O	Propane, 1-ethoxy-	proet
577	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
578	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
579	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
580	C₅H₁₂S	1-Pentanethiol	c110667
581	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
582	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
583	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
584	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
585	C₅H₁₂S	Ethyl propyl sulfide	c4110503
586	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
587	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
588	CF₃CN	Acetonitrile, trifluoro-	cf3cn
589	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
590	C₂F₄	Tetrafluoroethylene	c2f4
591	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
592	C₂FCl₃	fluorotrichloroethene	c2fcl3
593	C₂Cl₄	Tetrachloroethylene	c2cl4
594	PCl₅	Phosphorus pentachloride	pcl5
595	SbCl₅	Antimony pentachloride	sbcl5
596	ClF₅	chlorinepentafluoride	clf5
597	IF₅	pentafluoroiodine	if5
598	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
599	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
600	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
601	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
602	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
603	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
604	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
605	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
606	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
607	C₆H₅CH₂	benzyl radical	benzyl
608	C₆H₅CH₃	toluene	toluene
609	C₇H₈	cycloheptatriene	cht
610	C₇H₈	Quadricyclane	qucy
611	C₇H₁₂	Norbornane	nor
612	C₇H₁₆	2-methylhexane	2mhex
613	C₇H₁₆	3-methylhexane	hex3m
614	C₇H₁₆	heptane	heptane
615	C₆H₇N	2-Methylpyridine	mp
616	C₆H₅NH₂	aniline	aniline
617	C₆H₁₃N	2-Methylpiperidine	pip2m
618	C₆H₁₃N	cyclohexanamine	cham
619	C₆H₁₅N	triethylamine	tea
620	N₂O₅	Dinitrogen pentoxide	n2o5
621	C₄H₂O₃	Maleic Anhydride	malan
622	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
623	C₅H₄O₂	furfural	furfural
624	C₆H₅O	phenoxy radical	phenoxy
625	C₅H₅NO	2(1H)-Pyridinone	c72762006
626	C₅H₅NO	2(3H)-Pyridinone	c9000048
627	C₅H₅NO	2(5H)-Pyridinone	c9000037
628	C₅H₅NO	2-Pyridinol	c109104
629	C₅H₅NO	3(2H)-Pyridinone	c9000004
630	C₅H₅NO	3(4H)-Pyridinone	c9000026
631	C₅H₅NO	3(6H)-Pyridinone	c9000015
632	C₅H₅NO	3-Pyridinol	c109002
633	C₅H₅NO	4(1H)-Pryidinone	c9000060
634	C₅H₅NO	4(3H)-Pryidinone	c9000059
635	C₅H₅NO	4-Pyridinol	c626642
636	C₆H₅OH	phenol	phenol
637	C₆H₆O	2,4-Cyclohexadienone	c24599573
638	C₆H₅SH	Benzenethiol	phsh
639	C₄H₈O₂S	Sulfolane	sulfolane
640	CH(C₂H₃)₃	trivinyl methane	tvm
641	C₆H₁₀O	cyclohexanone	chexo
642	C₆H₁₂O	hexanal	c6h12o
643	C₆H₁₂O	Oxepane	oxepane
644	C₃H₇OC₃H₇	di-n-propyl ether	propr
645	CF₃COCl	trifluoroacetyl chloride	cf3cocl
646	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
647	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
648	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
649	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
650	C₆H₅F	Fluorobenzene	bzf
651	C₆H₅Cl	chlorobenzene	bzcl
652	C₆H₅Br	bromobenzene	bzbr
653	C₆H₅CCH	phenylacetylene	phac
654	C₆H₅CHCH₂	Styrene	styrene
655	C₈H₈	cyclooctatetraene	cot
656	C₆H₅CH₂CH₃	Ethylbenzene	etbz
657	CH₃C₆H₄CH₃	meta-xylene	mxylene
658	CH₃C₆H₄CH₃	paraxylene	pxylene
659	C₈H₁₆	cyclooctane	cyclooct
660	C₈H₁₈	Octane	c8h18
661	C₄O₄^--	squarate dianion	c4o4--
662	C₄H₄N₂O₂	Uracil	uracil
663	C₆H₅OCH₃	Anisole	anisole
664	C₅H₉NO₂	Proline	proline
665	C₆H₁₂O₂	Methyl pivalate	c598981
666	C₆H₁₂O₂	Hexanoic acid	hexa
667	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
668	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
669	IF₇	Iodine heptafluoride	if7
670	C₆H₄F₂	metadifluorobenzene	mdfb
671	C₆H₄F₂	orthodifluorobenzene	odfb
672	C₆H₄F₂	1,4-difluorobenzene	pdfb
673	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
674	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
675	C₉H₈	Indene	indene
676	C₉H₁₂	n-propyl benzene	prbz
677	C₅H₄N₄	purine	purine
678	C₈H₇N	Indole	indole
679	C₆H₅NO₂	Nitrobenzene	c6h5no2
680	C₆H₅COOH	benzoic acid	benzo
681	C₁₀H₁₆	adamantane	adamantane
682	C₆N₄^-	tetracyanoethylene anion	tcne-
683	C₃F₈	perfluoropropane	c3f8
684	Fe(CO)₅	Iron pentacarbonyl	ipc
685	Fe(C₅H₅)₂	ferrocene	fecp2
686	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
687	C₁₂H₈	Acenaphthylene	acenaph
688	C₁₂H₁₀	biphenyl	biphenyl
689	C₁₂H₁₀	Heptalene	heptalene
690	C₆H₁₂O₆	Inositol	inositol
691	C₆F₆	hexafluorobenzene	c6f6
692	C₁₃H₁₀	Fluorene	fluorene
693	C₁₄H₁₀	Anthracene	anth
694	C₁₄H₁₀	Phenanthrene	phenanthrene
695	C₁₄H₁₄	Bibenzyl	bibenzyl
696	C₁₂H₁₀N₂	azobenzene	azobenzene
697	C₆H₅COC₆H₅	benzophenone	benzophenone
698	C₁₈H₁₂	Tetracene	tetracene
699	C₁₉H₁₆	Triphenylmethane	tpm
700	C₂₄H₁₂	Coronene	coronene
701	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