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

List of which calculations are completed at LSDA /3-21G*

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	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
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	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca	Calcium atom	¹S	K_h
43	Ca^-	Calcium atom anion	²D	K_h
44	Ca⁺	Calcium atom cation	²S	K_h
45	Zn	Zinc atom	¹S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
57	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
58	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹A₁	C_2v
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂	aluminum dihydride	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂⁺	methylene cation	²A₁	C_2v
132	CH₂⁺	methylene cation	²Π	D_∞h
133	SiH₂	silicon dihydride	¹A₁	C_2v
134	SiH₂	silicon dihydride	³B₁	C_2v
135	SiH₂^-	silicon dihydride anion	²B₁	C_2v
136	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
137	GeH₂	germylene	¹A₁	C_2v
138	GeH₂^-	germylene anion	²B₁	C_2v
139	CH₃	Methyl radical	²A₁	D_3h
140	CH₃^-	methyl anion	¹A₁	C_3v
141	CH₃⁺	methyl cation	¹A₁^'	D_3h
142	SiH₃	Silyl radical	²A₁	C_3v
143	SiH₃^-	Silyl anion	¹A₁	C_3v
144	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
145	GeH₃	Germyl radical	²A₁	C_3v
146	GeH₃⁺	germyl cation	¹A₁^'	D_3h
147	CD₄	methane-d4	¹A₁	T_d
148	CH₂D₂	methane-d2	¹A₁	C_2v
149	CH₃D	methane-d	¹A₁	C_3v
150	CHD₃	methane-d3	¹A₁	C_3v
151	SiH₄	Silane	¹A₁	T_d
152	GeH₄	Germane	¹A₁	T_d
153	N	Nitrogen atom	⁴S	K_h
154	N^-	Nitrogen atom anion	³S	K_h
155	N⁺	Nitrogen atom cation	³P	K_h
156	P	Phosphorus atom	⁴S	K_h
157	P^-	Phosphorus atom anion	³P	K_h
158	P⁺	Phosphorus atom cation	³P	K_h
159	V	Vanadium atom	⁴F	K_h
160	V⁺	Vanadium atom cation	⁵D	K_h
161	As^-	Arsenic anion	³P	K_h
162	As⁺	Arsenic cation	³P	K_h
163	NH	Imidogen	³Σ^-	C_∞v
164	NH	Imidogen	¹Σ⁺	C_∞v
165	NH^-	Imidogen anion	²Π	C_∞v
166	NH⁺	imidogen cation	²Π	C_∞v
167	PH	phosphorus monohydride	³Σ^-	C_∞v
168	PH	phosphorus monohydride	¹Δ	C_∞v
169	PH^-	phosphorus monohydride anion	²Π	C_∞v
170	PH⁺	phosphorus monohydride cation	²Π	C_∞v
171	AsH	Arsenic monohydride	³Σ	C_∞v
172	AsH	Arsenic monohydride	¹Σ	C_∞v
173	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
174	ND₂	Amidogen-d2	²B₁	C_2v
175	NH₂	Amino radical	²B₁	C_2v
176	NH₂^-	amino anion	¹A₁	C_2v
177	NH₂⁺	Amino cation	³B₁	C_2v
178	NH₂⁺	Amino cation	¹A₁	C_2v
179	PH₂	Phosphino radical	²B₁	C_2v
180	PH₂^-	Phosphino anion	¹A₁	C_2v
181	PH₂⁺	Phosphino cation	¹A₁	C_2v
182	AsH₂	Arsenic dihydride	²A₁	C_2v
183	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
184	ND₃	Ammonia-d3	¹A₁	C_3v
185	NH₃	Ammonia	¹A₁	C_3v
186	NH₃^-	Ammonia anion	²A₁	C_3v
187	NH₃⁺	ammonia cation	²A₂^"	D_3h
188	PH₃	Phosphine	¹A₁	C_3v
189	PH₃⁺	Phosphine cation	²A₁	C_3v
190	AsH₃	Arsine	¹A₁	C_3v
191	NH₄⁺	ammonium cation	¹A₁	T_d
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 anion	²P	K_h
198	S⁺	Sulfur atom cation	⁴S	K_h
199	Se	Selenium atom	³P	K_h
200	Se^-	Selenium atom anion	²P	K_h
201	Se⁺	Selenium atom cation	⁴S	K_h
202	DO	Hydroxyl-d	²Π	C_∞v
203	OH	Hydroxyl radical	²Π	C_∞v
204	OH^-	hydroxide anion	¹Σ	C_∞v
205	OH⁺	hydoxyl cation	³Σ	C_∞v
206	OH⁺	hydoxyl cation	¹Σ	C_∞v
207	DS	Mercapto-d	²Π	C_∞v
208	HS	Mercapto radical	²Π	C_∞v
209	HS^-	mercapto anion	¹Σ	C_∞v
210	HS⁺	sulfur monohydride cation	³Σ	C_∞v
211	CrH	Chromium hydride	⁶Σ	C_∞v
212	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
213	HSe	Selenium monohydride	²Π	C_∞v
214	HSe^-	selenium monohydride anion	¹Σ	C_∞v
215	HSe⁺	selenium monohydride cation	³Σ	C_∞v
216	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
217	D₂O	Deuterium oxide	¹A₁	C_2v
218	H₂O	Water	¹A₁	C_2v
219	HDO	Water-d1	¹A₁	C_2v
220	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
221	H₂S	Hydrogen sulfide	¹A₁	C_2v
222	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
223	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
224	H₂Se	Hydrogen selenide	¹A₁	C_2v
225	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
226	H₃O⁺	hydronium cation	¹A₁	C_3v
227	H₃S⁺	Sulfonium cation	¹A₁	C_3v
228	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
229	F	Fluorine atom	²P	K_h
230	F^-	Fluorine atom anion	¹S	K_h
231	F⁺	Fluorine atom cation	³S	K_h
232	F⁺	Fluorine atom cation	¹D	K_h
233	Cl	Chlorine atom	²P	K_h
234	Cl^-	Chlorine atom anion	¹S	K_h
235	Cl⁺	Chlorine atom cation	³P	K_h
236	Cl⁺	Chlorine atom cation	¹D	K_h
237	Br	Bromine atom	²P	K_h
238	Br^-	Bromine atom anion	¹S	K_h
239	Br⁺	Bromine atom cation	³P	K_h
240	I	Iodine atom	²P	K_h
241	DF	Hydrofluoric acid-d	¹Σ	C_∞v
242	HF	Hydrogen fluoride	¹Σ	C_∞v
243	HF^-	hydrogen fluoride anion	²Σ	C_∞v
244	HF⁺	hydrogen fluoride cation	²Π	C_∞v
245	DCl	Hydrochloric acid-d	¹Σ	C_∞v
246	HCl	Hydrogen chloride	¹Σ	C_∞v
247	HCl^-	hydrogen chloride anion	²Σ	C_∞v
248	HCl⁺	hydrogen chloride cation	²Π	C_∞v
249	HBr	hydrogen bromide	¹Σ	C_∞v
250	HBr^-	hydrogen bromide anion	²Σ	C_∞v
251	HBr⁺	hydrogen bromide cation	²Π	C_∞v
252	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
253	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
254	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
255	Ne	Neon atom	¹S	K_h
256	Ne^-	Neon atom anion	²S	K_h
257	Ne⁺	Neon atom cation	²P	K_h
258	Ar	Argon atom	¹S	K_h
259	Ar^-	Argon atom anion	²S	K_h
260	Ar⁺	Argon atom cation	²P	K_h
261	Kr	Krypton atom	¹S	K_h
262	Kr⁺	Krypton cation	²P	K_h
263	Xe	Xenon atom	¹S	K_h
264	NeH	neon hydrogen	²Σ	C_∞v
265	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
266	ArH⁺	Argon hydride cation	¹Σ	C_∞v
267	KrH⁺	Protonated Krypton	¹Σ	C_∞v
268	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
269	Li₂	Lithium diatomic	¹Σ_g	D_∞v
270	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
271	NaLi	lithium sodium	¹Σ	C_∞v
272	NaLi^-	lithium sodium anion	²Σ	C_∞v
273	NaLi⁺	lithium sodium cation	²Σ	C_∞v
274	LiK	Lithium Potassium	¹Σ	C_∞v
275	Na₂	Sodium diatomic	¹Σ_g	D_∞h
276	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
277	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
278	NaK	Sodium Potassium	¹Σ	C_∞v
279	NaK⁺	Sodium Potassium diatomic cation		1
280	K₂	Potassium diatomic	¹Σ_g	D_∞h
281	LiBe	Lithium Beryllium	²Σ	C_∞v
282	LiMg	Lithium magnesium	²Σ	C_∞v
283	NaBe	Sodium Beryllium	²Σ	C_∞v
284	NaMg	Sodium Magnesium	²Σ	C_∞v
285	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
286	Be₂	Beryllium diatomic	³Π_g	D_∞h
287	Be₂^-	Beryllium diatomic anion	²Π_u	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	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
292	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
293	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
294	LiB	Lithium boride	³Π	C_∞v
295	NaAl	Sodium aluminum	¹Σ	C_∞v
296	BeB	Beryllium monoboride	²Π	C_∞v
297	B₂	Boron diatomic	³Σ_g	D_∞h
298	B₂	Boron diatomic	¹Σ_g	D_∞h
299	B₂	Boron diatomic	⁵Σ_u	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	³Σ_g	D_∞h
303	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
304	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
305	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
306	BGa	Boron Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	³Σ	C_∞v
308	AlGa	Aluminum Gallium	¹Σ	C_∞v
309	Ga₂	Gallium diatomic	³P_iu
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	Al₂H₆	dialane	¹A_G	D_2h
315	Ga₂H₆	digallane	¹A_G	D_2h
316	LiC	Lithium Carbide	⁴Σ	C_∞v
317	BeC	Beryllium Carbide	³Σ^-	C_∞v
318	BeC	Beryllium Carbide
319	BC	boron monocarbide	⁴Σ^-	C_∞v
320	BC^-	boron monocarbide anion	³Π_u	C_∞v
321	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
322	BC⁺	boron monocarbide cation	³Σ	C_∞v
323	BC⁺	boron monocarbide cation	¹Σ	C_∞v
324	AlC	Aluminum carbide	⁴Σ	C_∞v
325	BSi	Boron silicide	⁴Σ	C_∞v
326	BSi	Boron silicide	²Σ	C_∞v
327	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
328	C₂	Carbon diatomic	³Π_u	D_∞h
329	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
330	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
331	SiC	silicon monocarbide	³Σ	C_∞v
332	SiC	silicon monocarbide	¹Σ	C_∞v
333	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
334	SiC⁺	silicon monocarbide cation	²Π	C_∞v
335	Si₂	Silicon diatomic	³Σ_g	D_∞h
336	Si₂	Silicon diatomic	¹Σ_g	D_∞h
337	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
338	Si₂⁺	silcon diatomic cation	²Π	D_∞h
339	GeC	Germanium monocarbide	¹Σ	C_∞v
340	GeC	Germanium monocarbide
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	¹A₁	C_2v
348	ZnCH₂	Zinc methylene	¹A^'	C_s
349	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
350	CCH₂	vinylidene	¹A₁	C_2v
351	CCH₂	vinylidene	³B₂	C_2v
352	CH₃Li	methyl lithium	¹A₁	C_3v
353	ZnCH₃	Zinc monomethyl	²A₁	C_3v
354	CH₂BH	methyleneborane	¹A₁	C_2v
355	C₂H₃	vinyl	²A^'	C_s
356	C₂H₃^-	vinyl anion	¹A^'	C_s
357	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
358	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
359	CH₃CH	methylmethylene	³A^"	C_s
360	CH₂SiH₂	silaethylene	¹A₁	C_2v
361	CH₃BH₂	methylborane	¹A^'	C_s
362	C₂H₅	Ethyl radical	²A^'	C_s
363	C₂H₅^-	Ethyl anion	¹A^'	C_s
364	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
365	CH₃SiH₃	methyl silane	¹A₁	C₃
366	Si₂H₆	disilane	¹E_u	D_3d
367	GeH₃CH₃	methyl germane	¹A₁	C_3v
368	C₂H₇⁺	Ethane, protonated	¹A	C₂
369	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
370	LiN	Lithium Nitride	³Σ	C_∞v
371	LiN	Lithium Nitride	¹Σ	C_∞v
372	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
373	BeN	Beryllium mononitride	⁴Σ	C_∞v
374	BeN	Beryllium mononitride	²Π	C_∞v
375	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
376	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
377	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
378	AlN^-	aluminum mononitride anion	²Σ	C_∞v
379	AlN⁺	aluminum mononitride cation	²Π	C_∞v
380	BP	Boron monophosphide	³Π	C_∞v
381	BP	Boron monophosphide	¹Σ	C_∞v
382	AlP	Aluminum monophosphide	³Σ	C_∞v
383	AlP	Aluminum monophosphide	³Π	C_∞v
384	AlP	Aluminum monophosphide	¹Σ	C_∞v
385	GaN	Gallium mononitride	³Π	C_∞v
386	GaN	Gallium mononitride	¹Σ	C_∞v
387	GaP	Gallium monophosphide	³Σ	C_∞v
388	GaP	Gallium monophosphide	¹Σ	C_∞v
389	GaAs	Gallium arsenide	³Π
390	GaAs	Gallium arsenide	¹Σ
391	BN	boron nitride	³Π	C_∞v
392	BN	boron nitride	¹Σ	C_∞v
393	AlN	Aluminum nitride	³Π_i	C_∞v
394	AlN	Aluminum nitride	¹Σ	C_∞v
395	CN	Cyano radical	²Σ	C_∞v
396	CN^-	cyanide anion	¹Σ	C_∞v
397	CN⁺	Cyano cation	¹Σ	C_∞v
398	CP	Carbon monophosphide	²Σ	C_∞v
399	CP^-	carbon monophosphide anion	¹Σ	C_∞v
400	CP⁺	carbon monophosphide cation	³Σ	C_∞v
401	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
402	SiN	Silicon nitride	²Σ	C_∞v
403	SiN^-	silicon mononitride anion	¹Σ	C_∞v
404	SiN⁺	silicon mononitride cation	³Π	C_∞v
405	SiP	Silicon monophosphide	²Π	C_∞v
406	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
407	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
408	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
409	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
410	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
411	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
412	PN	Phosphorus mononitride	¹Σ	C_∞v
413	PN^-	phosphorus nitride anion	²Π	C_∞v
414	PN⁺	phosphorus nitride cation	²Π	C_∞v
415	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
416	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
417	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
418	AsN	Arsenic mononitride	¹Σ	C_∞v
419	AsP	Arsenic monophosphide	¹Σ	C_∞v
420	As₂	Arsenic diatomic	¹Σ_g	D_∞h
421	HNB	hydrogen nitrogen boron	²Σ	C_∞v
422	HNC	hydrogen isocyanide	¹Σ	C_∞v
423	HCN	Hydrogen cyanide	¹Σ	C_∞v
424	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
425	HCP	Phosphaethyne	¹Σ	C_∞v
426	NNH	Dinitrogen monohydride	²A^'	C_s
427	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
428	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
429	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
430	HBNH	Boranimine	¹Σ	C_∞v
431	CNH₂	Aminomethylidyne radical	²B₂	C_2v
432	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
433	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
434	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
435	HCNH	methyleneazane	²A^'	CS cis
436	HCNH	methyleneazane	²A^'	CS trans
437	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
438	N₂H₂	(E)-diazene	¹A_g	C_2h
439	N₂H₂	(Z)-Diazene	¹A₁	C_2v
440	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
441	CH₂NH	Methanimine	¹A^'	C_s
442	CH₂PH	Phosphaethene	¹A^'	C_s
443	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
444	P₂H₄	Diphosphine	¹A	C₂
445	CH₃PH₂	Methyl phosphine	¹A^'	C_s
446	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
447	BH₃NH₃	borane ammonia	¹A₁	C_3v
448	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
449	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
450	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
451	LiO	lithium oxide	²Σ	C_∞v
452	LiO^-	lithium oxide anion	¹Σ	C_∞v
453	LiO^-	lithium oxide anion	³Σ	C_∞v
454	LiO⁺	lithium oxide cation	³Σ	C_∞v
455	LiO⁺	lithium oxide cation	¹Σ	C_∞v
456	LiS	Lithium monosulfide	²Π	C_∞v
457	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
458	NaO	sodium monoxide	²Σ	C_∞v
459	NaO^-	sodium oxide anion	¹Σ	C_∞v
460	NaO⁺	sodium oxide cation	³Σ	C_∞v
461	KO	Potassium monoxide	²Σ	C_∞v
462	KO⁺	Potassium monoxide cation	³Σ	C_∞v
463	NaS	Sodium sulfide	²Π	C_∞v
464	CuO	Copper Monoxide	²Π	C_∞v
465	BeO	beryllium oxide	¹Σ	C_∞v
466	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
467	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
468	BeS	beryllium sulfide	¹Σ	C_∞v
469	MgO	magnesium oxide	¹Σ⁺	C_∞v
470	MgO^-	magnesium oxide anion	²Σ	C_∞v
471	MgO⁺	magnesium oxide cation	²Π	C_∞v
472	CaO	Calcium monoxide	¹Σ	C_∞v
473	MgS	magnesium sulfide	¹Σ	C_∞v
474	MgS^-	magnesium sulfide anion	²Σ	C_∞v
475	MgS⁺	magnesium sulfide cation	²Π	C_∞v
476	CaS	Calcium sulfide	¹Σ	C_∞v
477	ZnO	zinc monoxide	¹Σ	C_∞v
478	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
479	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
480	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
481	BO	boron monoxide	²Σ	C_∞v
482	BO^-	boron monoxide anion	¹Σ	C_∞v
483	AlO	Aluminum monoxide	²Σ	C_∞v
484	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
485	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
486	BS	boron sulfide	²Σ	C_∞v
487	BS^-	boron monosulfide anion	¹Σ	C_∞v
488	BS⁺	boron monosulfide cation	¹Σ	C_∞v
489	AlS	Aluminum sulfide	²Σ	C_∞v
490	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
491	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
492	ScO	Scandium monoxide	²Σ	C_∞v
493	GaO	Gallium monoxide	²Σ	C_∞v
494	CO	Carbon monoxide	¹Σ	C_∞v
495	CO	Carbon monoxide	³Π	C_∞v
496	CO^-	carbon monoxide anion	²Π	C_∞v
497	CO⁺	carbon monoxide cation	²Σ	C_∞v
498	CS	carbon monosulfide	¹Σ	C_∞v
499	CS^-	carbon monosulfide anion	²Π	C_∞v
500	CS⁺	carbon monosulfide cation	²Σ	C_∞v
501	SiO	Silicon monoxide	¹Σ	C_∞v
502	SiO^-	silicon monoxide anion	²Π	C_∞v
503	SiO⁺	silicon monoxide cation	²Σ	C_∞v
504	SiS	silicon monosulfide	¹Σ	C_∞v
505	SiS^-	silicon monosulfide anion	²Π	C_∞v
506	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
507	TiO	Titanium monoxide	³Δ	C_∞v
508	CSe	Carbon monoselenide	¹Σ	C_∞v
509	CSe^-	Carbon monoselenide anion	²Π	C_∞v
510	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
511	GeO	Germanium monoxide	¹Σ	C_∞v
512	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
513	GeS	Germanium monosulfide	¹Σ	C_∞v
514	NO	Nitric oxide	²Π	C_∞v
515	NO^-	nitric oxide anion	³Σ	C_∞v
516	NO^-	nitric oxide anion	¹Δ	C_∞v
517	NO⁺	nitric oxide cation	¹Σ	C_∞v
518	NS	Mononitrogen monosulfide	²Π	C_∞v
519	NS^-	nitrogen sulfide anion	³Σ	C_∞v
520	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
521	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
522	PO	Phosphorus monoxide	²Π	C_∞v
523	PO^-	phosphorus monoxide anion	³Σ	C_∞v
524	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
525	PS	phosphorus sulfide	²Σ	C_∞v
526	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
527	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
528	PS⁺	phosphorus monosulfide cation	¹Σ	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⁺	diatomic oxygen cation	²Π_g	D_∞h
539	SO	Sulfur monoxide	³Σ	C_∞v
540	SO	Sulfur monoxide	¹Σ	C_∞v
541	SO^-	sulfur monoxide anion	²Π	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	S₂^-	sulfur diatomic anion	²Π	D_∞h
546	S₂⁺	sulfur diatomic cation	²Π	D_∞h
547	SeO	Selenium monoxide	³Σ	C_∞v
548	SeO	Selenium monoxide	¹?	C_∞v
549	SeO^-	selenium monoxide anion	²Π	C_∞v
550	SeO⁺	selenium monoxide cation	²Π	C_∞v
551	SeS	Selenium monosulfide	³Σ	C_∞v
552	SeS^-	selenium monosulfide anion	²Π	C_∞v
553	SeS⁺	selenium monosulfide cation	²Π	C_∞v
554	Se₂	Selenium diatomic	³Σ_g	D_∞h
555	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
556	LiOH	lithium hydroxide	¹Σ	C_∞v
557	NaOH	sodium hydroxide	¹Σ	C_∞v
558	KOH	Potassium hydroxide	¹Σ	C_∞v
559	BeOH	beryllium monohydroxide	²A^'	C_s
560	BeOH	beryllium monohydroxide	²Σ	C_∞v
561	MgOH	magnesium hydroxide	²A^'	C_s
562	HBO	Boron hydride oxide	¹Σ	C_∞v
563	HBS	hydrogen boron sulfide	¹Σ	C_∞v
564	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
565	HCO	Formyl radical	²A^'	C_s
566	HCO^-	formyl anion	¹A^'	C_s
567	HCO⁺	Formyl cation	¹Σ	C_∞v
568	HCS	Thioformyl radical	²A^'	C_s
569	HCS^-	Thioformyl anion	¹A^'	C_s
570	HCS⁺	Thioformyl cation	¹Σ	C_∞v
571	HNO	Nitrosyl hydride	¹A^'	C_s
572	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
573	NOH	Hydroxyimidogen	³A^"	C_s
574	NOH⁺	O-protonated nitric oxide	²A^'	C_s
575	HNS	Sulfur imide	¹A^'	C_s
576	HNS^-	Sulfur imide anion	²A	C_s
577	HO₂	Hydroperoxy radical	²A^"	C_s
578	HO₂^-	Hydroperoxy anion	¹A^'	C_s
579	HO₂⁺	Hydroperoxy cation	³A^"	C_s
580	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
581	HS₂	Thiosulfeno radical	²A^"	C_s
582	H₂CO	Formaldehyde	¹A₁	C_2v
583	H₂CO^-	formaldehyde anion	²A^'	C_s
584	H₂CO^-	formaldehyde anion
585	H₂CO⁺	formaldehyde cation	²B₂	C_2v
586	HOCH	hydroxycarbene	¹A^'	CS trans
587	HOCH	hydroxycarbene	¹A^'	CS cis
588	H₂CS	Thioformaldehyde	¹A₁	C_2v
589	H₂CS^-	thioformaldehyde anion
590	H₂CS^-	thioformaldehyde anion
591	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
592	H₂NO	nitroxide	²B₁	C_2v
593	H₂NO	nitroxide	²A^'	C_s
594	H₂O₂	Hydrogen peroxide	¹A	C₂
595	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
596	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
597	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
598	H₂S₂	Disulfane	¹A	C₂
599	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
600	CH₂OH	Hydroxymethyl radical	²A	C₁
601	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
602	CH₃O	Methoxy radical	²A^'	C₁
603	CH₃O^-	methoxy anion	¹A₁	C_3v
604	CH₃O⁺	Methoxy cation	³A₁	C_3v
605	CH₃S	thiomethoxy	²A^'	C_3v
606	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
607	NH₂OH	hydroxylamine	¹A^'	C_s
608	NH₃O	Ammonia Oxide	¹A₁	C_3v
609	H₂POH	Phosphinous acid	¹A₁^'	CS trans
610	H₂POH	Phosphinous acid	¹A₁^'	CS cis
611	H₃PO	Phosphine oxide	¹A₁	C_3v
612	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
613	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
614	H₂OH₂O	water dimer	¹A^'	C_s
615	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
616	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
617	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
618	LiF	lithium fluoride	¹Σ	C_∞v
619	LiCl	lithium chloride	¹Σ	C_∞v
620	LiCl^-	lithium chloride anion	²Σ	C_∞v
621	LiCl⁺	lithium chloride cation	²Π	C_∞v
622	NaF	sodium fluoride	¹Σ	C_∞v
623	NaF^-	sodium fluoride anion	²Σ	C_∞v
624	NaF⁺	sodium fluoride cation	²Σ	C_∞v
625	KF	Potassium Fluoride	¹Σ	C_∞v
626	NaCl	Sodium Chloride	¹Σ	C_∞v
627	NaCl^-	sodium chloride anion	²Σ	C_∞v
628	NaCl⁺	sodium chloride cation	²Π	C_∞v
629	KCl	Potassium Chloride	¹Σ	C_∞v
630	CuF	Copper monofluoride	¹Σ	C_∞v
631	LiBr	Lithium Bromide	¹Σ	C_∞v
632	LiBr^-	lithium bromide anion	²Σ	C_∞v
633	LiBr⁺	lithium bromide cation	²Π	C_∞v
634	CuCl	Copper monochloride	¹Σ	C_∞v
635	NaBr	Sodium Bromide	¹Σ	C_∞v
636	NaBr^-	sodium bromide anion	²Σ	C_∞v
637	NaBr⁺	sodium bromide cation	²Π	C_∞v
638	KBr	Potassium Bromide	¹Σ	C_∞v
639	LiF^-	lithium fluoride anion	²Σ	C_∞v
640	LiF⁺	lithium fluoride cation	²Π	C_∞v
641	BeF	Beryllium monofluoride	²Σ	C_∞v
642	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
643	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
644	BeCl	beryllium monochloride	²Σ	C_∞v
645	MgF	Magnesium monofluoride	²Σ	C_∞v
646	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
647	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
648	CaF	Calcium monofluoride	²Σ	C_∞v
649	MgCl	magnesium monochloride	²Σ	C_∞v
650	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
651	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
652	CaCl	calcium monochloride	²Σ	C_∞v
653	TiCl	Titanium Monochloride	⁴Σ	C_∞v
654	ZnF	Zinc monofluoride	²Σ	C_∞v
655	ZnCl	Zinc monochloride	²Σ	C_∞v
656	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
657	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
658	BF	Boron monofluoride	¹Σ	C_∞v
659	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
660	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
661	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
662	BCl	boron monochloride	¹Σ	C_∞v
663	BCl^-	boron monochloride anion	²Π	C_∞v
664	BCl⁺	boron monochloride cation	²Σ	C_∞v
665	AlCl	Aluminum monochloride	¹Σ	C_∞v
666	AlCl^-	aluminum monochloride anion	²Π	C_∞v
667	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
668	ScF	Scandium monofluoride	¹Σ	C_∞v
669	BBr	Boron monobromide	¹Σ	C_∞v
670	GaF	Gallium monofluoride	¹Σ	C_∞v
671	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
672	GaCl	Gallium monochloride	¹Σ_G	C_∞v
673	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
674	CF	Fluoromethylidyne	²Π	C_∞v
675	CF^-	carbon monofluoride anion	³Σ	C_∞v
676	CF^-	carbon monofluoride anion	¹Σ	C_∞v
677	CCl	carbon monochloride	²Π	C_∞v
678	CCl^-	carbon monochloride anion	³Σ	C_∞v
679	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
680	SiF	silicon monofluoride	²Π	C_∞v
681	SiF^-	silicon monofluoride anion	³Σ	C_∞v
682	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
683	SiCl	Clorosilylidyne	²Π	C_∞v
684	SiCl^-	silicon monochloride anion	³Σ	C_∞v
685	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
686	CBr	Carbon monobromide	²Π	C_∞v
687	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
688	GeCl	Germanium monochloride	²Π	C_∞v
689	SiBr	Silicon monobromide	²Π	C_∞v
690	NF	nitrogen fluoride	³Σ	C_∞v
691	NF	nitrogen fluoride	¹Σ	C_∞v
692	NCl	nitrogen monochloride	³Σ	C_∞v
693	NCl	nitrogen monochloride	¹Σ	C_∞v
694	NCl^-	nitrogen monochloride anion	²Π	C_∞v
695	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
696	PF	phosphorus monofluoride	³Σ	C_∞v
697	PF	phosphorus monofluoride	¹Δ	C_∞v
698	PF^-	phosphorus monofluoride anion	²Π	C_∞v
699	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
700	PCl	phosphorus chloride	³Σ	C_∞v
701	PCl	phosphorus chloride	¹Σ	C_∞v
702	PCl^-	phosphorus monochloride anion	²Π	C_∞v
703	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
704	AsF	Arsenic monofluoride	³Σ	C_∞v
705	AsF	Arsenic monofluoride	¹Δ	C_∞v
706	NBr	nitrogen monobromide	³Σ^-	C_∞v
707	AsCl	Arsenic monochloride	³Σ	C_∞v
708	FO	Oxygen monofluoride	²Π	C_∞v
709	ClO	Monochlorine monoxide	²Π	C_∞v
710	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
711	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
712	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
713	SF	Monosulfur monofluoride	²Π	C_∞v
714	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
715	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
716	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
717	SCl	sulfur monochloride	²Π	C_∞v
718	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
719	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
720	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
721	BrO	Bromine monoxide	²Π	C_∞v
722	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
723	SeF	Selenium monofluoride	²Π	C_∞v
724	SeCl	Selenium monochloride	²Π	C_∞v
725	BrCl	Bromine monochloride	¹Σ	C_∞v
726	F₂	Fluorine diatomic	¹Σ_g	D_∞h
727	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
728	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
729	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
730	ClF⁺	clorine monofluoride cation	²Π	C_∞v
731	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
732	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
733	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
734	BrF	Bromine monofluoride	¹Σ	C_∞v
735	BrF^-	bromine fluoride anion	²Σ	C_∞v
736	BrF⁺	bromine fluoride cation	²Π	C_∞v
737	BrCl^-	bromine chloride anion	²Σ	C_∞v
738	BrCl⁺	bromine chloride cation	²Π	C_∞v
739	IF	Iodine monofluoride	¹Σ	C_∞v
740	Br₂	Bromine diatomic	¹Σ_g	D_∞h
741	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
742	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
743	ICl	Iodine monochloride	¹Σ	C_∞v
744	IBr	Iodine monobromide	¹Σ	C_∞v
745	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
746	HCF	Fluoromethylene	¹A^'	C_s
747	HCCl	Chloromethylene	¹A^'	C_s
748	HCCl	Chloromethylene	³A^"	C_s
749	CHBr	bromomethylene	¹A^'	C_s
750	CHBr	bromomethylene	³A^"	C_s
751	HOF	Hypofluorous acid	¹A^'	C_s
752	DOCl	Hypochlorous acid-d	¹A^'	C_s
753	HOCl	hypochlorous acid	¹A^'	C_s
754	HOBr	Hypobromous acid	¹A^'	C_s
755	HOBr⁺	Hypobromous acid cation	²A^"	C_s
756	F₂H⁺	Fluorine, protonated	¹A^'	C_s
757	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
758	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
759	CH₂Br	bromomethyl radical	²A^'	C_s
760	CH₂F	fluoromethyl radical	²A	C_s
761	CH₂Cl	chloromethyl radical	²A^'	C_s
762	CH₂Cl	chloromethyl radical	²B₁	C_2v
763	NH₂F	monofluoroamine	¹A^'	C_s
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	SiH₃F	monofluorosilane	¹A₁	C_3v
769	SiH₃Cl	chlorosilane	¹A₁	C₁
770	CH₃Br	methyl bromide	¹A₁	C_3v
771	SiH₃Br	bromosilane	¹A₁	C_3v
772	Ne₂	Neon diatomic	¹Σ_g	D_∞h
773	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
774	Ar₂	Argon diatomic	¹S_g	D_∞h
775	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
776	Li₃	Lithium trimer	²B₂	C_2v
777	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
778	C₃	carbon trimer	¹Σ_g	D_∞h
779	C₃	carbon trimer	¹A₁	C_2v
780	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
781	C₃H₃	cyclopropenyl radical	²A^'	C_s
782	C₃H₃	Propargyl radical	²B₁	C_s
783	C₃H₃^-	Propargyl anion	¹A^'	C_s
784	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
785	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
786	CH₂CCH₂	allene	¹A₁	D_2d
787	CH₃CCH	propyne	¹A^'	C_3v
788	C₃H₅	Allyl radical	²A₂	C_2v
789	C₃H₅⁺	Allyl cation	¹A₁	C_2v
790	CH₃CHCH	1-propenyl radical	²A^'	C_s
791	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
792	C₃H₇	n-Propyl radical	²A^"	C₁
793	C₃H₇⁺	cyclopropane, protonated
794	CH₃CHCH₃	Isopropyl radical	²A	C₂
795	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
796	C₃H₈	Propane	¹A₁	C_2v
797	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
798	LiCN	lithium cyanide	¹Σ	C*V LiCN
799	LiCN	lithium cyanide	¹A^'	C_s
800	LiCN	lithium cyanide	¹Σ	C*V LiNC
801	KCN	Potassium cyanide	¹A^'	C_s
802	ZnCN	Zinc monocyanide	²Σ	C_∞v
803	ZnNC	Zinc isocyanide	²Σ	C_∞v
804	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
805	NCN	Cyanoimidogen	³Σ_g	D_∞h
806	NCN	Cyanoimidogen	¹Σ_g	D_∞h
807	N₃	azide radical	²Π_g	D_∞h
808	N₃⁺	azide cation	³Σ_g	D_∞h
809	N₃⁺	azide cation	³Σ	C_∞v
810	HCCN	cyanomethylene	³A^"	C_s
811	HCCN	cyanomethylene	³Σ	C_∞v
812	HCCN	cyanomethylene
813	HN₃	hydrogen azide	¹A^'	C_s
814	HNCNH	diiminomethane	¹A	C₂
815	NH₂CN	cyanamide	¹A₁	C_2v
816	CH₃NC	methyl isocyanide	¹A₁	C_3v
817	H₂CCNH	Ethenimine
818	H₂CNCH	methyleneaminomethylene
819	HCCNH₂	Ethynamine
820	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
821	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
822	CH₂CHNH	vinylazine	²A^"	CS cis
823	CH₂CHNH	vinylazine	²A^"	CS trans
824	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
825	CH₂CHNH₂	aminoethene	¹A	C₁
826	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
827	CH₃CHNH	ethanimine	¹A^'	CS NH up
828	CH₃CHNH	ethanimine	¹A^'	CS NH down
829	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
830	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
831	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
832	CH₃CH₂NH₂	Ethylamine
833	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
834	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
835	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
836	Li₂O	dilithium oxide	¹Σ_g	D_∞h
837	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
838	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
839	Li₂S	dilithium sulfide	¹A₁	C_2v
840	Na₂O	disodium monoxide	¹Σ_g	Linear
841	Na₂O	disodium monoxide	¹A₁	C_2v
842	CCO	Dicarbon monoxide	³Σ	C_∞v
843	CCO	Dicarbon monoxide	¹Π	C_∞v
844	CNO^-	fulminate	¹Σ	C_∞v
845	NCO	isocyanato radical	²Π	C_∞v
846	NCO^-	cyanate	¹Σ	C_∞v
847	SCN	thiocyanato radical	²Π	C_∞v
848	SCN^-	thiocyanide anion	¹Σ	C_∞v
849	BO₂	Boron dioxide	²A^'	D_∞h
850	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
851	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
852	N₂O	Nitrous oxide	¹Σ	C_∞v
853	N₂O^-	Nitrous oxide anion	²A^'	C_s
854	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
855	NNS	Nitrogen sulfide	¹Σ	C_∞v
856	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
857	OCS	Carbonyl sulfide	¹Σ	C_∞v
858	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
859	SiO₂	silicon dioxide	¹Σ_g	D_∞h
860	TiO₂	Titanium dioxide	¹A₁	C_2v
861	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
862	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
863	OCSe	Carbonyl selenide	¹Σ	C_∞v
864	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
865	CSe₂	Carbon diselenide	¹A₁	D_∞h
866	NO₂	Nitrogen dioxide	²A₁	C_2v
867	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
868	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
869	PO₂	Phosphorus dioxide	²A₁	C_2v
870	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
871	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
872	AsO₂	Aresenic dioxide	²A₁	C_2v
873	O₃	Ozone	¹A₁	C_s
874	O₃^-	Ozone anion	²B₁	C_2v
875	O₃⁺	Ozone cation	²A₁	C_2v
876	SO₂	Sulfur dioxide	¹A₁	C_2v
877	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
878	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
879	SSO	Disulfur monoxide	¹A^'	C_s
880	S₃	Sulfur trimer	¹A₁	C_2v
881	S₃^-	Sulfur trimer anion	²B₁	C_2v
882	S₃⁺	Sulfur trimer cation	²B₂	C_2v
883	SeO₂	Selenium dioxide	¹A₁	C_2v
884	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
885	HCCO	ketenyl radical	²Π	C_∞v
886	HCNO	fulminic acid	¹Σ	C_∞v
887	HCNO	fulminic acid	¹A^'	C_s
888	HOCN	cyanic acid	¹A^'	C_s
889	HCO₂^-	formate anion	¹A₁	C_2v
890	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
891	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
892	HCOO	formate neutral radical	²A^'	C_s
893	HOCO	Hydrocarboxyl radical	¹A^'	cis
894	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
895	HNO₂	Nitrous acid	¹A^'	C_s
896	HNO₂⁺	nitrous acid cation	²A^'	C_s
897	O₃H⁺	protonated ozone	¹A^'	C_s
898	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
899	CH₂CO	Ketene	¹A₁	C_2v
900	CH₂CO⁺	Ketene cation	²B₁	C_2v
901	HCCOH	ethynol	¹A^'	C_s
902	Be(OH)₂	Beryllium hydroxide
903	Be(OH)₂	Beryllium hydroxide
904	Be(OH)₂	Beryllium hydroxide
905	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
906	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
907	NH₂NO	Nitrosamide	¹A	C₁
908	H₂COO	Dioxymethyl radical	²A^'	C_s
909	H₂COO⁺	dioxymethyl cation	²A^'	C_s
910	HCOOH	Formic acid	¹A^'	C_s
911	HCOOH	Formic acid
912	H₂O₃	Hydrogen trioxide	¹A	C₂
913	HSSSH	trisulfane	¹A	C₂
914	HSSSH	trisulfane	¹A^'	C_s
915	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
916	BH₃CO	Borane carbonyl	¹A₁	C_3v
917	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
918	CH₂CHO	Vinyloxy radical	²A^"	C_s
919	CH₂COH⁺	ketene, protonated
920	CH₃CO	Acetyl radical	²A^'	C_s
921	CH₃CO⁺	acetyl cation	¹A₁	C_3v
922	CH₃NO	nitrosomethane	¹A^'	C_s
923	CNOH₃	1,2-oxaziridine	¹A	C₁
924	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
925	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
926	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
927	CH₂OOH	CH2OOH radical	²A	C₁
928	CH₃OO	methylperoxy radical	²A^"	C_s
929	CH₃OO^-	methylperoxy anion	¹A^'	C_s
930	CH₂CHOH	ethenol	¹A^'	C_s
931	CH₃CHO	Acetaldehyde	¹A^'	C_s
932	C₂H₄S	Thiirane	¹A₁	C_2v
933	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
934	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
935	CH₂(OH)₂	methanediol	¹A	C₂
936	CH₃OOH	Methyl peroxide	¹A	C₁
937	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
938	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
939	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
940	CH₃CH₂O	Ethoxy radical	²A^'	C_s
941	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
942	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
943	CH₃OCH₂	methoxymethyl radical	²A	C₁
944	CH₃CH₂SH	ethanethiol	¹A^'	C_s
945	CH₃CH₂SH	ethanethiol	¹A	C₁
946	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
947	CuF₂	Copper difluoride	²Π_g	D_∞h
948	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
949	CNF	iso cyanogen fluoride	¹Σ	C_∞v
950	FCN	Cyanogen fluoride	¹Σ	C_∞v
951	ClCN	chlorocyanogen	¹Σ	C_∞v
952	BrCN	Cyanogen bromide	¹Σ	C_∞v
953	ICN	Cyanogen iodide	¹Σ	C_∞v
954	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
955	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
956	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
957	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
958	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
959	CaF₂	Calcium difluoride	¹Σ_g	C_2v
960	FCO	Carbonyl fluoride	²A^'	C_s
961	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
962	ClCO	carbonyl monochloride	²A^'	C_s
963	BF₂	Boron difluoride radical	²A₁	C_2v
964	FNO	Nitrosyl fluoride	¹A^'	C_s
965	ClNO	Nitrosyl chloride	¹A^'	C_s
966	FNS	Thionitrosyl fluoride	¹A^'	C_s
967	FSN	Thiazyl fluoride	¹A^'	C_s
968	BrNO	Nitrosyl bromide	¹A^'	C_s
969	INO	Nitrosyl iodide	¹A^'	C_s
970	CF₂	Difluoromethylene	¹A₁	D_∞h
971	CF₂	Difluoromethylene	³B₁	C_2v
972	CF₂^-	Difluoromethylene anion	²B₁	C_2v
973	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
974	CFCl	chlorofluoromethylene	¹A^'	C_s
975	SiF₂	Silicon difluoride	¹A₁	C_2v
976	SiF₂	Silicon difluoride	³B₁	C_2v
977	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
978	CCl₂	dichloromethylene	¹A₁	C_2v
979	CCl₂^-	dichloromethylene anion	²B₁	C_2v
980	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
981	SiCl₂	Dichlorosilylene	¹A₁	C_2v
982	GeF₂	Germanium difluoride	¹A₁	C_2v
983	GeCl₂	Germanium dichloride	¹A₁	C_2v
984	CBr₂	dibromomethylene	¹A₁	C_2v
985	CBr₂	dibromomethylene	³B₁	C_2v
986	FOO	Dioxygen monofluoride radical	²A^"	C_s
987	ClOO	chloroperoxy radical	²A^"	C_s
988	ClOO⁺	chloroperoxy cation	¹A^'	C_s
989	OClO	Chlorine dioxide	²B₁	D_∞h
990	OClO^-	Chlorine dioxide anion	¹A^'	C_s
991	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
992	ClSO	Sulfur chloride oxide	²A^"	C_s
993	ClS₂	Sulfur chloride	²A^"	C_s
994	OBrO	Bromine dioxide radical	²B₁	C_2v
995	NF₂	Difluoroamino radical	²B₁	C_2v
996	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
997	FClO	chlorosyl fluoride	¹A^'	C_s
998	F₂O	Difluorine monoxide	¹A₁	C_2v
999	ClOF	Chlorine hypofluorite	¹A^'	C_s
1000	SF₂	sulfur difluoride	¹A₁	C_2v
1001	SF₂^-	sulfur difluoride anion	²A^'	C_s
1002	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1003	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1004	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1005	SCl₂	Sulfur dichloride	¹A₁	C_2v
1006	BrOCl	Bromine hypochlorite	¹A^'	C_s
1007	BrOBr	Bromine oxide	¹A₁	C_2v
1008	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1009	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1010	HCCF	Fluoroacetylene	¹Σ	C_∞v
1011	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1012	HCCCl	Chloroacetylene	¹Σ	C_∞v
1013	HCCBr	bromoacetylene	¹Σ	C_∞v
1014	HFCO	formyl fluoride	¹A^'	C_s
1015	HFCO⁺	formyl fluoride cation	²A^'	C_s
1016	COHCl	Formyl chloride	¹A^'	C_s
1017	COHBr	Formyl bromide	¹A^'	C_s
1018	BHF₂	Difluoroborane	¹A₁	C_2v
1019	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1020	CHCl₂	dichloromethyl radical	²B₁	C_2v
1021	CHCl₂	dichloromethyl radical	²A^'	C_s
1022	CHF₂	difluoromethyl radical	²A	C_s
1023	HOClO	Chlorous acid	¹A	C₁
1024	CH₂FCl	fluorochloromethane	¹A^'	C_s
1025	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1026	CH₂Br₂	dibromomethane	¹A₁	C_2v
1027	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1028	C₂H₃Br	vinyl bromide	¹A^'	C_s
1029	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1030	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1031	CHClCH₃	1-chloroethyl radical	²A	C₁
1032	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1033	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1034	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1035	C₄	Carbon tetramer	³Σ_g	D_∞h
1036	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1037	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1038	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1039	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1040	C₄H₄	cyclobutadiene	¹A_g	D_2h
1041	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1042	C₄H₆	1-Methylcyclopropene	¹A	C₁
1043	C₄H₆	Cyclobutene	¹A₁	C_2v
1044	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1045	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1046	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1047	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1048	C₄H₈	methylcyclopropane	¹A^'	C_s
1049	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1050	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1051	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1052	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1053	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1054	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1055	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1056	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1057	Li₃N	trilithium nitride	¹A^'	D_3h
1058	Li₃N	trilithium nitride	¹A₁	C_3v
1059	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1060	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1061	P₄	Phosphorus tetramer	¹A₁	T_d
1062	As₄	Arsenic tetramer	¹A₁	T_d
1063	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1064	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1065	CH₃N₃	methyl azide	¹A^'	C_s
1066	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1067	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1068	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1069	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1070	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1071	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1072	CH₆N₃⁺	guanidinium	¹A₁	D₃
1073	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1074	CH₇N₃	triaminomethane
1075	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1076	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1077	(CH₃)₃NH⁺	protonated trimethyl amine
1078	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1079	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1080	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1081	ONNO	NO dimer	¹A₁	cis C2V
1082	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1083	CO₃^--	carbonate	¹A₁^'	D_3h
1084	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1085	NO₃^-	nitrate anion	¹A₁^'	D_3h
1086	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1087	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1088	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1089	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1090	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1091	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1092	SeO₃	selenium trioxide	¹A₁^'	D_3h
1093	HNO₃	Nitric acid	¹A^'	C_s
1094	HSO₃	Hydroxysulfonyl radical	²A	C₁
1095	NH₂NO₂	nitramide	¹A^'	C_s
1096	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1097	H₂CO₃	Carbonic acid	¹A₁	C_2v
1098	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1099	H₂SO₃	Sulfurous acid	¹A^'	C_s
1100	CH₃ONO	Methyl nitrite	¹A^'	C₁
1101	NH₂COOH	Carbamic acid	¹A^'	C_s
1102	NH₂COOH	Carbamic acid	¹A	C₁
1103	H₃BO₃	Boric acid	¹A^'	C_3h
1104	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1105	C₃H₄O	allenol	¹A^'	C_s
1106	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1107	C₃H₄O	Methylketene	¹A^'	C_s
1108	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1109	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1110	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1111	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1112	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1113	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1114	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1115	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1116	C₃H₅OH	Cyclopropanol	¹A	C₁
1117	C₃H₆O	Acetone enol	¹A^'	C_s
1118	C₃H₆O	Oxetane	¹A₁	C_2v
1119	C₃H₆O	Oxetane	¹A^'	C_s
1120	C₃H₆S	Thiirane, methyl-	¹A	C₁
1121	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1122	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1123	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1124	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1125	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1126	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1127	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1128	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1129	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1130	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1131	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1132	FNO₂	Nitryl fluoride	¹A₁	C_2v
1133	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1134	ClNO₂	Nitryl chloride	¹A₁	C_2v
1135	ClONO	chlorine nitrite	¹A^'	CS cis
1136	BrONO	Bromine nitrite	¹A^'	CS trans
1137	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1138	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1139	Cl₂CS	Thiophosgene	¹A₁	C_2v
1140	COBr₂	Carbonic dibromide	¹A₁	C_2v
1141	BF₃	Borane, trifluoro-	¹A^'	D_3h
1142	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1143	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1144	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1145	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1146	BF₃⁺	boron trifluoride cation
1147	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1148	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1149	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1150	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1151	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1152	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1153	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1154	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1155	BBr₃	Boron tribromide	¹A₁^'	D_3h
1156	ClO₃^-	chlorate anion	¹A₁	C_3v
1157	CF₃	Trifluoromethyl radical	²A₁	C_3v
1158	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1159	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1160	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1161	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1162	CCl₃	Trichloromethyl radical	²A₁	C₃
1163	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1164	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1165	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1166	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1167	FOOF	Perfluoroperoxide	¹A	C₂
1168	ClO₂F	Chloryl fluoride	¹A^'	C_s
1169	F₂SO	Thionyl Fluoride	¹A^'	C_s
1170	ClOOCl	Dichlorine dioxide	¹A	C₂
1171	FSSF	Difluorodisulfane	¹A	C₂
1172	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1173	SOCl₂	thionyl chloride	¹A^'	C_s
1174	SeOCl₂	selenium oxychloride	¹A^'	C_s
1175	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1176	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1177	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1178	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1179	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1180	NCl₃	nitrogen trichloride	¹A₁	C_3v
1181	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1182	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1183	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1184	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1185	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1186	ClSSCl	Disulfur dichloride	¹A	C₂
1187	SF₃	Sulfur trifluoride	²A^'	C_s
1188	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1189	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1190	BrF₃	Bromine trifluoride	¹A₁	C_2v
1191	HClO₃	Chloric Acid	¹A^'	C_s
1192	HClO₃	Chloric Acid	¹A	C₁
1193	CDCl₃	trichloromethane-d	¹A₁	C_3v
1194	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1195	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1196	CHFClBr	fluorochlorobromomethane	¹A	C₁
1197	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1198	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1199	AsF₃H⁺	Arsenic trifluoride, protonated
1200	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1201	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1202	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1203	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1204	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1205	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1206	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1207	CH₃COF	Acetyl fluoride	¹A^'	NULL
1208	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1209	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1210	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1211	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1212	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1213	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1214	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1215	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1216	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1217	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1218	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1219	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1220	B₅H₉	pentaborane9
1221	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1222	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1223	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1224	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1225	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1226	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1227	C₅H₆	Propellane	¹A₁	D_3h
1228	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1229	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1230	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1231	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1232	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1233	C₅H₈	1,4-Pentadiene	¹A	C₂
1234	C₅H₈	1-pentyne	¹A^'	C_s
1235	C₅H₈	2,3-Pentadiene	¹A	C₁
1236	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1237	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1238	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1239	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1240	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1241	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1242	C₅H₁₀	Cyclopentane	¹A	C₁
1243	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1244	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1245	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1246	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1247	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1248	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1249	C₄H₄N	pyrrolide radical	²A₂	C_2v
1250	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1251	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1252	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1253	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1254	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1255	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1256	C₄H₅N	Pyrrole	¹A₁	C_2v
1257	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1258	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1259	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1260	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1261	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1262	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1263	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1264	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1265	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1266	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1267	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1268	PO₄^---	phosphate	¹A₁	T_d
1269	SO₄^--	sulfate	¹A₁	T_d
1270	HOONO₂	peroxy nitric acid	¹A	C₁
1271	HSO₄^-	bisulfate anion	¹A^'	C_s
1272	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1273	H₂SO₄	Sulfuric acid	¹A	C₁
1274	H₂SeO₄	Selenic acid	¹A	C₂
1275	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1276	H₃PO₄	Phosphoric Acid	¹A	C₃
1277	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1278	C₃H₄O₂	propanedial	¹A	C₁
1279	C₃H₄O₂	propenalol	¹A^'	C_s
1280	HOCHCCHOH	allenediol	¹A	C₂
1281	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1282	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1283	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1284	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1285	C₄H₆O	cis-2-butenal	¹A	C_s
1286	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1287	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1288	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1289	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1290	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1291	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1292	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1293	CH₂CHSCHCH₂	Divinyl sulfide
1294	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1295	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1296	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1297	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1298	C₄H₈O	Cyclobutanol	¹A^'	C₁
1299	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1300	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1301	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1302	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1303	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1304	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1305	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1306	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1307	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1308	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1309	FNO₃	Fluorine nitrate	¹A^'	C_s
1310	ClONO₂	Chlorine nitrate	¹A^'	C_s
1311	BrONO₂	Bromine nitrate	¹A^'	C_s
1312	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1313	ClO₄^-	perchlorate anion	¹A₁	T_d
1314	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1315	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1316	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1317	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1318	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1319	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1320	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1321	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1322	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1323	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1324	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1325	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1326	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1327	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1328	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1329	CBr₄	Carbon tetrabromide	¹A₁	T_d
1330	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1331	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1332	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1333	HClO₄	perchloric acid	¹A	C_s
1334	HSO₃F	Fluorosulfonic acid	¹A	C₁
1335	CF₃OH	trifluoromethanol	¹A^'	C_s
1336	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1337	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1338	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1339	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1340	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1341	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1342	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1343	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1344	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1345	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1346	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1347	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1348	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1349	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1350	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1351	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1352	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1353	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1354	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1355	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1356	C₆H₄	Benzyne	¹A₁	C_2v
1357	C₆H₅	phenyl	²A₁	C_2v
1358	C₆H₅^-	phenyl anion	¹A₁	C_2v
1359	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1360	C₆H₆	Benzvalene	¹A₁	C_2v
1361	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1362	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1363	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1364	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1365	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1366	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1367	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1368	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1369	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1370	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1371	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1372	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1373	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1374	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1375	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1376	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1377	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1378	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1379	C₆H₁₀	1-Hexyne	¹A^'	C_s
1380	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1381	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1382	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1383	C₆H₁₀	2-Hexyne	¹A^'	C₁
1384	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1385	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1386	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1387	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1388	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1389	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1390	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1391	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1392	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1393	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1394	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1395	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1396	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1397	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1398	C₆H₁₂	hex-1-ene	¹A^'	C_s
1399	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1400	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1401	CH₃N₅	5-Aminotetrazole	¹A	C₁
1402	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1403	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1404	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1405	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1406	B₃N₃H₆	borazine	¹A₁^'	D_3h
1407	C₆H₆	Fulvene	¹A₁	C_2v
1408	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1409	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1410	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1411	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1412	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1413	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1414	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1415	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1416	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1417	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1418	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1419	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1420	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1421	C₂O₄^--	oxalate anion	¹A_g	D_2h
1422	C₂O₄^--	oxalate anion	¹A₁	D_2d
1423	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1424	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1425	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1426	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1427	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1428	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1429	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1430	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1431	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1432	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1433	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1434	C₄H₅NS	4-Methylthiazole	¹A	C₁
1435	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1436	C₅H₆O	2H-Pyran
1437	C₅H₆O	2-methylfuran	¹A^'	C_s
1438	C₅H₆O	3-Methylfuran	¹A^'	C_s
1439	C₅H₆O	Pentadienal
1440	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1441	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1442	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1443	C₄H₆O₂	2,3-Butanedione	¹A	C₂
1444	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
1445	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1446	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1447	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1448	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1449	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1450	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1451	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1452	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1453	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1454	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1455	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1456	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1457	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1458	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1459	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1460	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1461	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1462	C₃H₇ONO	Propyl nitrite	¹A	C₁
1463	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1464	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1465	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1466	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1467	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1468	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1469	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1470	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1471	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1472	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1473	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1474	C₄H₉NO	Butanamide	¹A	C₁
1475	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1476	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1477	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1478	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1479	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1480	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1481	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1482	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1483	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1484	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1485	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1486	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1487	C₅H₁₂O	2-Pentanol	¹A	C₁
1488	C₅H₁₂O	3-Pentanol	¹A	C₁
1489	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1490	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1491	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1492	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1493	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1494	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
1495	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1496	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1497	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1498	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1499	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1500	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1501	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1502	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1503	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1504	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1505	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1506	SF₅	Sulfur pentafluoride	²A₁	C_4v
1507	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1508	BrF₅	bromine pentafluoride	¹A₁	C_4v
1509	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1510	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1511	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1512	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1513	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1514	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1515	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1516	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1517	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1518	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1519	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1520	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1521	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1522	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1523	C₄H₈O₂	Butanoic acid	¹A	C₁
1524	C₆H₅CH₂	benzyl radical	²B₁	C_s
1525	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1526	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1527	C₇H₁₆	2-methylhexane	¹A	C₁
1528	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
1529	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1530	C₅H₄O₂	furfural	¹A^'	OCCO cis
1531	C₅H₄O₂	furfural	¹A^'	OCCO trans
1532	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1533	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
1534	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
1535	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
1536	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
1537	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
1538	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
1539	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
1540	C₅H₅NO	4-Pyridinol	¹A^'	C_s
1541	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
1542	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1543	C₇H₁₀	Norbornene
1544	C₆H₁₂O	Oxepane
1545	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1546	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1547	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1548	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1549	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1550	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1551	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1552	C₈H₆	Calicene	¹A₁	C_2v
1553	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1554	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1555	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1556	C₈H₁₆	cyclooctane	¹A₁	D_4d
1557	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1558	S₄N₄	Tetrasulfur tetranitride
1559	S₈	Octasulfur	¹A₁	D_4d
1560	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1561	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1562	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1563	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1564	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1565	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1566	C₆H₄Cl₂	1,4-dichlorobenzene
1567	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1568	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1569	C(CN)₄	tetracyanomethane	¹A₁	T_d
1570	C₃F₆	hexafluoropropene
1571	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1572	C₈H₁₈O	1-Octanol
1573	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1574	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1575	C₄F₆	perfluorobutadiene	¹A	C₂
1576	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1577	S₂F₁₀	disulphur decafluoride
1578	C₁₄H₁₄	Bibenzyl	¹A	C₂
1579	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1580	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1581	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	NaH^-	sodium hydride anion	nah-
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	ZnH⁺	Zinc, protonated	znh+
8	BH⁺	boron monohydride cation	bh+
9	Ti^-	Titanium atom anion	ti-
10	Ti⁺	Titanium atom cation	ti+
11	Sn	Tin atom	sn
12	Sn⁺	Tin cation	sn+
13	CH₂^-	methylene anion	ch2-
14	CH₄	Methane	ch4
15	CH₄^-	Methane anion	ch4-
16	CH₄⁺	Methane cation	ch4+
17	SiH₂D₂	silane-d2	sih2d2
18	SiH₄⁺	Silane cation	sih4+
19	SnH₄	Stannane	snh4
20	SiH₅⁺	Silane, protonated	sih5+
21	As	Arsenic atomic	as
22	Sb	Antimony atom	sb
23	SbH	Antimony monohydride	sbh
24	AsH₃⁺	Arsine cation	ash3+
25	SbH₃	Stibine	sbh3
26	AsH₄⁺	Arsonium	ash4+
27	NH₄	Ammonium radical	nh4
28	PH₄	Phosphoranyl radical	ph4
29	Cr	Chromium atom	cr
30	Te	Tellurium atom	te
31	Te⁺	Tellurium atom cation	te+
32	TeH	Telluryl radical	teh
33	H₂O^-	water anion	h2o-
34	H₂O⁺	water cation	h2o+
35	H₂Te	Hydrogen Telluride	h2te
36	Mn	Manganese atom	mn
37	I^-	Iodine atom anion	iodine-
38	I⁺	Iodine atom cation	iodine+
39	HI	Hydrogen iodide	hi
40	HI⁺	Hydrogen iodide cation	hi+
41	H₂I⁺	Iodonium	h2i+
42	Fe	Iron atom	fe
43	HeLi⁺	Helium Lithium cation	heli+
44	XeH⁺	Xenon, protonated	xeh+
45	Co	Cobalt atom	cobalt
46	Ni	Nickel atom	ni
47	Li₂⁺	lithium diatomic cation	li2+
48	Cu₂	Copper diatomic	cu2
49	LiAl	Lithium Aluminum	lial
50	B₂^-	Boron diatomic anion	b2-
51	HBBH	Diborane(2)	hbbh
52	B₂H₆⁺	Diborane cation	b2h6
53	CaC	Calcium monocarbide	cac
54	SiGe	Silicon Germanium	sige
55	C₂H₂	Acetylene	c2h2
56	H₂CC^-	vinylidene anion	h2cc-
57	HCCH^-	acetylene anion	c2h2-
58	Si₂H₂	disilyne	si2h2
59	CuCH₃	monomethyl copper	cuch3
60	C₂H₄	Ethylene	c2h4
61	C₂H₄^-	Ethylene anion	c2h4-
62	C₂H₄⁺	Ethylene cation	c2h4+
63	Si₂H₄	Disilene	si2h4
64	C₂H₆	Ethane	c2h6
65	C₂H₆⁺	ethane cation	c2h6+
66	LiP	Lithium monophosphide	lip
67	MgN	Magnesium Nitride	mgn
68	BN^-	boron nitride anion	bn-
69	BN⁺	boron nitride cation	bn+
70	TiN	Titanium mononitride	tin
71	SbN	Antimony nitride	sbn
72	HCN^-	Hydrogen cyanide anion	hcn-
73	HNC⁺	hydrogen isocyanide cation	hnc+
74	HCP⁺	Phosphaethyne cation	hcp+
75	LiNH₂	lithium amide	linh2
76	H₂NN	Isodiazene	h2nn
77	CH₂NH⁺	Methanimine cation	ch2nh+
78	CHNH₂	aminomethylene	chnh2
79	CHNH₂⁺	Aminocarbene cation	chnh2+
80	BH₂NH₂	Boranamine	bh2nh2
81	N₂H₄	Hydrazine	n2h4
82	N₂H₄⁺	hydrazine cation	n2h4+
83	CH₃NH₂	methyl amine	ch3nh2
84	CH₃NH₂⁺	methyl amine cation	ch3nh2+
85	SiH₃NH₂	Silane, amino	sih3nh2
86	BH₃PH₃	borane phosphine	bh3ph3
87	NH₃NH₃	Ammonia Dimer	nh3nh3
88	N₂H₇⁺	ammonia ammonium dimer	n2h7+
89	LiSe	Lithium monoselenide	lise
90	GaS	Gallium monosulfide	gas
91	BO⁺	boron monoxide cation	bo+
92	SiSe	Silicon Monoselenide	sise
93	SiSe⁺	Silicon Monoselenide cation	sise+
94	GeSe	Germanium monoselenide	gese
95	O₂^--	dioxygen dianion	o2--
96	TeO	Tellurium monoxide	teo
97	Se₂^-	selenium diatomic anion	se2-
98	Te₂	Tellurium diatomic	te2
99	CaOH	Calcium monohydroxide	caoh
100	COH	Hydroxymethylidyne	coh
101	HNO^-	Nitrosyl hydride anion	hno-
102	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
103	SOH	Sulfur Hydroxide	soh
104	SOH⁺	Sulfur Monoxide, protonated	soh+
105	H₂CSe	Selenoformaldehyde	h2cse
106	H₂OO	water oxide	h2oo
107	HOSH	hydrogen thioperoxide	hosh
108	H₂Se₂	hydrogen diselenide	h2se2
109	NH₂OH⁺	Hydroxylamine cation	nh2oh+
110	NH₂SH	Thiohydroxylamine	nh2sh
111	NH₃S	sulfidoazane	nh3s
112	CH₃OH	Methyl alcohol	ch3oh
113	CH₃OH^-	Methyl alcohol anion	ch3oh-
114	CH₃SH	Methanethiol	ch3sh
115	CH₃SH⁺	Methanethiol cation	ch3sh+
116	SiH₃OH	silanol	sih3oh
117	CH₃SeH	Methane selenol	ch3seh
118	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
119	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
120	H₂ONH₃	Water Ammonia Dimer	h2onh3
121	LiI	Lithium Iodide	lii
122	NaI	Sodium Iodide	nai
123	KI	Potassium Iodide	ki
124	ZnF^-	Zinc monofluoride anion	znf-
125	ZnF⁺	Zinc monofluoride cation	znf+
126	CaBr	Calcium monobromide	cabr
127	BF^-	Boron monofluoride anion	bf-
128	BF⁺	Boron monofluoride cation	bf+
129	AlBr	Aluminum monobromide	albr
130	AlI	Aluminum monoiodide	ali
131	GaBr	Gallium monobromide	gabr
132	CF⁺	carbon monofluoride cation	cf+
133	GeF	Germanium monofluoride	gef
134	GeCl⁺	Germanium monochloride cation	gecl+
135	SiBr⁺	Silicon monobromide cation	sibr+
136	NF^-	nitrogen monofluorine anion	nf-
137	NF⁺	nitrogen monofluoirde cation	nf+
138	PBr	Phosphorus monobromide	pbr
139	SbF	Antimony monofluoride	sbf
140	SbCl	Antimony monochloride	sbcl
141	FO^-	flourine oxide anion	fo-
142	FO⁺	fluorine monoxide cation	fo+
143	BrO⁺	Bromine monoxide cation	bro+
144	SBr	Sulfur monobromide radical	sbr
145	SBr⁺	Sulfur monobromide cation	sbr+
146	IO	Iodine monoxide	io
147	SeBr	Selenium monobromide	sebr
148	ClF^-	clorine monofluoride anion	clf-
149	I₂	Iodine diatomic	i2
150	HSiF	fluorosilylene	hsif
151	HSiCl	Chlorosilylene	hsicl
152	HSiBr	monobromosilylene	hsibr
153	HOCl⁺	hypochlorous acid cation	hocl+
154	HOI	Hypoiodous acid	hoi
155	FHF	Hydrogen difluoride	fhf
156	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
157	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
158	CH₂F⁺	fluoromethyl cation	ch2f+
159	CH₂Cl⁺	chloromethyl cation	ch2cl+
160	NH₂Cl	chloramine	nh2cl
161	H₂F₂	Hydrogen fluoride dimer	h2f2
162	CH₃F⁺	methyl fluoride cation	ch3f+
163	CH₃Cl⁺	Methyl chloride cation	ch3cl+
164	GeH₃F	monofluorogermane	geh3f
165	GeH₃Cl	monochlorogermane	geh3cl
166	CH₃I	methyl iodide	ch3i
167	SiH₃I	Silyl Iodide	sih3i
168	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
169	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
170	NH₄Cl	Ammonium chloride	nh4cl
171	LiNe⁺	Lithium Neon cation	line+
172	SiC₂	Silicon dicarbide	sic2
173	C₃H₄	cyclopropene	cprop
174	C₃H₆	Cyclopropane	c3h6
175	CH₂CHCH₃	Propene	propene
176	Si₃H₈	trisilane	si3h8
177	NaCN	Sodium Cyanide	nacn
178	CuCN	Copper cyanide	cucn
179	AlCN	Aluminum monocyanide	alcn
180	AlNC	Aluminum isocyanide	alnc
181	CNN	Diazocarbene	cnn
182	N₃^-	azide anion	n3-
183	HCNN	diazomethyl radical	hcnn
184	HN₃⁺	Hydrazoic acid cation	hn3+
185	CH₂N₂	diazirine	ch2n2
186	CH₂NN	diazomethane	ch2nn
187	HNNNH⁺	1,2-Triazadienium	n2h3+
188	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
189	CH₃CN	Acetonitrile	ch3cn
190	CH₃CN^-	acetonitrile anion	ch3cn-
191	CH₃CN⁺	Acetonitrile cation	ch3cn+
192	CHNCH₂	2H-Azirine	c157164
193	CHNHCH	1H-Azirine	chnhch
194	HCNCH₂⁺	2H-Azirine cation	hcnch2+
195	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
196	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
197	NHCHNH₂	aminomethanimine	cn2h4
198	C₂H₅N	Aziridine	c2h5n
199	NH₂BHNH₂	diaminoborane	nh2bhnh2
200	CH₃NHCH₃	Dimethylamine	ch3nhch3
201	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
202	Na₂S	Sodium sulfide	na2s
203	LiO₂	Lithium dioxide	lio2
204	NaO₂	Sodium superoxide	nao2
205	CO₂	Carbon dioxide	co2
206	CO₂^-	Carbon dioxide anion	co2-
207	CO₂⁺	Carbon dioxide cation	co2+
208	CS₂	Carbon disulfide	cs2
209	CS₂^-	Carbon disulfide anion	cs2-
210	CS₂⁺	Carbon disulfide cation	cs2+
211	SCSe	Carbon sulfide selenide	scse
212	SCTe	Carbon sulfide Telluride	scte
213	NSO	sulfinyl amidogen	NSO
214	SNO	Nitrogen oxide sulfide	sno
215	TeO₂	Tellurium Dioxide	teo2
216	CS₂H⁺	Carbon disulfide, protonated	cs2h+
217	HNCO	Isocyanic acid	hnco
218	HNCS	Isothiocyanic acid	hncs
219	HSCN	thiocyanic acid	hscn
220	HNNO	nitrosoazane	hnno
221	C₂H₂O	Oxirene	oxirene
222	CH₂CS	Thioketene	ch2cs
223	CH₂O₂	Dioxirane	diox
224	NaOCH₃	Sodium methoxide	naoch3
225	CH₃CO^-	Acetyl anion	ch3co-
226	CH₂NOH	formaldoxime	ch2noh
227	CHONH₂	formamide	formamide
228	CHSNH₂	thioformamide	chsnh2
229	NHCHSH	Methanimidothioic acid	nhchsh
230	CH₃OO⁺	methylperoxy cation	ch3oo+
231	C₂H₄O	Ethylene oxide	c2h4o
232	C₂H₄O⁺	ethylene oxide cation	c2h4o+
233	CH₃CHO⁺	acetaldehyde cation	ch3cho+
234	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
235	CH₂CHSH	Ethenethiol	ch2chsh
236	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
237	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
238	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
239	HSCH₂SH	Methanedithiol	ch4s2
240	H₂OH₂CO	water formaldehyde dimer	h2oh2co
241	NH₂CH₂OH	aminomethanol	nh2ch2oh
242	CH₃CH₂OH	Ethanol	etoh
243	CH₃OCH₃	Dimethyl ether	meome
244	CH₃SCH₃	Dimethyl sulfide	mesme
245	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
246	CH₃OHH₂O	methanol water dimer	ch3ohh2o
247	H₂OCH₃OH	water methanol dimer	h2och3oh
248	FBO	Boron monofluoride monoxide	fbo
249	ZnCl₂	Zinc dichloride	zncl2
250	BeBr₂	Beryllium bromide	bebr2
251	CaBr₂	Calcium dibromide	cabr2
252	OPCl	Phosphorus oxychloride	opcl
253	FOO⁺	Fluorine dioxide cation	foo+
254	BrOO	Bromine dioxide	broo
255	PF₂	Phosphorus difluoride	pf2
256	PF₂⁺	Phosphorus difluoride cation	pf2+
257	SeF₂	Selenium difluoride	sef2
258	SeCl₂	Selenium Dichloride	secl2
259	SBr₂	Sulfur dibromide	sbr2
260	SeBr₂	Selenium dibromide	sebr2
261	Br₃^-	tribromide anion	br3-
262	I₃^-	triiodide	i3-
263	SFCl	Sulfur chloride fluoride	sfcl
264	CHF₂⁺	difluoromethyl cation	chf2+
265	CHFCl	Chlorofluoromethyl radical	chfcl
266	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
267	CHCl₂⁺	dichloromethyl cation	chcl2+
268	CHBr₂	dibromomethyl radical	chbr2
269	NHF₂	difluoramine	nhf2
270	NHCl₂	dichloroamine	nhcl2
271	CH₂F₂	Methane, difluoro-	ch2f2
272	SiH₂F₂	difluorosilane	sih2f2
273	CH₂Cl₂	Methylene chloride	ch2cl2
274	CH₂BrF	Methane, bromofluoro-	ch2fbr
275	CH₂FI	fluoroiodomethane	ch2fi
276	CH₂ClI	chloroiodomethane	ch2cli
277	CH₂BrI	bromoiodomethane	ch2bri
278	CH₂I₂	Diiodomethane	ch2i2
279	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
280	CH₂CHF	Ethene, fluoro-	ch2chf
281	CH₂CHF⁺	fluoroethene cation	ch2chf+
282	C₂H₃Cl	Ethene, chloro-	ch2chcl
283	C₂H₃I	Vinyl iodide	c2h3i
284	CH₂FOH	fluoromethanol	ch2foh
285	C₂H₅F	fluoroethane	c2h5f
286	CH₃CH₂Cl	Ethyl chloride	c2h5cl
287	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
288	C₂H₅I	Ethyl iodide	c2h5i
289	XeF₂	Xenon difluoride	xef2
290	C₄H₄	Tetrahedrane	c4h4
291	CH₂CHCHCH₂	1,3-Butadiene	c106990
292	CHCCH₂CH₃	1-Butyne	c107006
293	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
294	B(CH₃)₃	trimethylborane	bme3
295	Al(CH₃)₃	trimethyl aluminum	tma
296	CH₃CH(CH₃)CH₃	Isobutane	isobutane
297	SiH(CH₃)₃	trimethylsilane	trimsi
298	H₂CNCN	cyanamide, methylene	ch2ncn
299	HNCCNH	Ethenediimine	hnccnh
300	C₃H₃N	acrylonitrile	ch2chcn
301	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
302	C₂H₅CN	ethyl cyanide	c2h5cn
303	CH₅N₃	Guanidine	guanidine
304	C₄H₆	Bicyclo[1.1.0]butane	c157335
305	H₂NCHCHNH₂	diaminoethylene	dae
306	C₃H₇N	Azetidine	azet
307	C₄H₈	cyclobutane	cbutane
308	C₂H₈N₂	Ethylenediamine	ethdiam
309	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
310	N(CH₃)₃	Trimethylamine	trimeam
311	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
312	N(SiH₃)₃	trisilylamine	tsa
313	As(CH₃)₃	trimethyl arsine	tmas
314	Li₂O₂	dilithium dioxide	li2o2
315	Na₂O₂	disodium dioxide	na2o2
316	K₂O₂	dipotassium dioxide	k2o2
317	CO₃	Carbon trioxide	co3
318	CS₃^--	Carbonotrithioate	cs3--
319	SO₃^--	Sulfate dianion	so3--
320	S₄	Sulfur tetramer	s4
321	TeO₃	Tellurium trioxide	teo3
322	HCO₃^-	bicarbonate anion	hco3-
323	C₂H₂CO	cyclopropenone	c2h2co
324	C₃H₂O	Propadienal	c3h2o
325	HCCCHO	2-propynal	hcccho
326	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
327	H₂CS₃	thiocarbonic acid	h2cs3
328	C₂H₃NO	Nitrosoethylene	c2h3no
329	CH₃NCO	methylisocyante	ch3nco
330	HOCH₂CN	cyanomethanol	hoch2cn
331	CH₃COO^-	acetate anion	ch3coo-
332	CH₃NO₂	Methane, nitro-	ch3no2
333	H₃AlO₃	Aluminum hydroxide	h3alo3
334	C₃H₄O	2-Propyn-1-ol	c107197
335	CH₂CHCHO	Acrolein	c3h4o
336	NH₂CONH₂	Urea	urea
337	NH₂CONH₂⁺	Urea cation	urea+
338	NH₂CSNH₂	Thiourea	thiourea
339	CH₃COOH	Acetic acid	ch3cooh
340	CH₃OCHO	methyl formate	ch3ocho
341	CHOCH₂OH	hydroxy acetaldehyde	haa
342	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
343	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
344	HCOOHH₂O	Formic acid water dimer	hcoohh2o
345	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
346	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
347	CH₃C(OH)=NH	Ethaninidic acid	eia
348	CH₃CHNOH	Acetaldoxime	acetaldoxime
349	CH₃CONH₂	Acetamide	acetamide
350	HCONHCH₃	N-methylformamide	nmfa
351	CH₃CSNH₂	Ethanethioamide	ch3csnh2
352	C₃H₆O	2-Propen-1-ol	c107186
353	C₃H₆O	Propylene oxide	prox
354	CH₃CH₂CHO	Propanal	propanal
355	CH₃COCH₃	Acetone	acetone
356	CH₃COCH₃^-	acetone anion	ch3coch3-
357	C₃H₆S	Thietane	thietane
358	C₂H₆O₂	1,2-Ethanediol	ethdiol
359	CH₃SOCH₃	Dimethyl sulfoxide	dmso
360	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
361	HOCH₂CH₂NH₂	monoethanolamine	mea
362	C₃H₇OH	1-Propanol	proh
363	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
364	C₃H₇SH	1-Propanethiol	prsh
365	CH₃CHSHCH₃	2-Propanethiol	isoprsh
366	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
367	Li₂F₂	Lithium fluoride dimer	li2f2
368	Na₂F₂	Sodium Fluoride Dimer	na2f2
369	CF₂O	Carbonic difluoride	f2co
370	CF₂O⁺	Carbonic difluoride cation	f2co+
371	COFCl	Carbonic chloride fluoride	cofcl
372	CCl₂O	Phosgene	cl2co
373	BClF₂	Chlorodifluoroborane	bclf2
374	BCl₃⁺	Boron Trichloride cation	bcl3+
375	AlBr₃	Aluminum Bromide	albr3
376	ClO₃	Chlorine trioxide	clo3
377	BrO₃^-	Bromate anion	bro3-
378	CF₂Cl	difluorochloromethyl radical	cf2cl
379	CFCl₂	dichlorofluoromethyl radical	cfcl2
380	CBr₃	tribromomethyl radical	cbr3
381	SSCl₂	Thiothionyl chloride	sscl2
382	SbF₃	Antimony Trifluoride	sbf3
383	SbCl₃	Antimony Trichloride	sbcl3
384	AsBr₃	Arsenic tribromide	asbr3
385	NI₃	Nitrogen triiodide	ni3
386	PI₃	Phosphorus triiodide	pi3
387	IF₃	iodone trifluoride	if3
388	CHF₃	Methane, trifluoro-	chf3
389	CHF₂Cl	difluorochloromethane	chf2cl
390	SiHF₃	trifluorosilane	sihf3
391	CHFCl₂	fluorodichloromethane	chfcl2
392	CHCl₃	Chloroform	chcl3
393	CHF₂I	difluoroiodomethane	chf2i
394	CHBr₂F	dibromofluoromethane	chbr2f
395	CHFClI	fluorochloroiodomethane	chfcli
396	CHCl₂I	dichloroiodomethane	chcl2i
397	CHClBr₂	Methane, dibromochloro-	chclbr2
398	CHBr₃	bromoform	chbr3
399	CHI₃	Iodoform	chi3
400	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
401	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
402	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
403	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
404	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
405	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
406	CH₂ClCHO	chloroacetaldehyde	ch2clcho
407	CH₃COCl	Acetyl Chloride	ch3cocl
408	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
409	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
410	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
411	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
412	CH₂CFCH₃	2-fluoropropene	2fpro
413	CH₂CHCH₂F	Allyl Fluoride	allylf
414	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
415	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
416	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
417	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
418	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
419	CH₃CH₂CH₂Br	n-propyl bromide	prbr
420	CH₃CHBrCH₃	i-propyl bromide	iprbr
421	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
422	C₅H₄	pentatetraene	ptrene
423	C₅H₅^-	cylopentadienyl anion	c5h5-
424	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
425	C₅H₇	1,3-pentadienyl radical	pdyl
426	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
427	C₅H₈	Bicyclo[1.1.1]pentane	bcp
428	C₅H₈	Cyclopentene	c142290
429	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
430	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
431	C₅H₁₂	Butane, 2-methyl-	buta2
432	C₅H₁₂	Pentane	pentane
433	Si(CH₃)₄	tetramethylsilane	tms
434	C₃H₂N₂	Malononitrile	c3h2n2
435	CH₂N₄	1H-Tetrazole	1htz
436	C₂H₃N₃	1H-1,2,4-Triazole	c288880
437	C₃H₄N₂	1H-Imidazole	1himidaz
438	C₃H₄N₂	1H-Pyrazole	1hpyraz
439	C₄H₅N	2H-pyrrole	pyrrole2
440	C₄H₅N	3H-pyrrole	pyrrole3
441	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
442	C₃H₆N₂	3-Aminopropionitrile	c151188
443	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
444	CH₃CH₂CH₂CN	Butanenitrile	c109740
445	C₅H₈	Bicyclo[2.1.0]pentane	c185944
446	C₅H₈	Spiropentane	c157404
447	C₄H₉N	Pyrrolidine	pyrrolidine
448	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
449	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
450	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
451	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
452	NH(C₂H₅)₂	diethylamine	dea
453	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
454	B₂O₃	diboron trioxide	b2o3
455	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
456	CHOCOOH	oxo acetic acid	oaa
457	CHOOCHO	diformyl ether	choocho
458	C₃H₃NO	Isoxazole	isox
459	C₃H₃NO	Oxazole	oxazole
460	C₃H₃NS	Thiazole	thiazole
461	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
462	C₄H₄O	Furan	furan
463	C₄H₄O⁺	Furan cation	furan+
464	C₄H₄S	Thiophene	furans
465	C₄H₄Se	selenophene	c4h4se
466	C₃H₄O₂	β–Propiolactone	beta
467	C₃H₄O₂	2-Propenoic acid	propenoic2
468	C₃H₄O₂	Methyl glyoxal	megly
469	C₂H₄O₃	trioxolane124	triox
470	HOCH₂COOH	Hydroxyacetic acid	hac
471	CH₂CHCONH₂	Acrylamide	c79061
472	CH₅N₃S	Hydrazinecarbothioamide	c79196
473	H₂NCH₂COOH	Glycine	glycine
474	CH₂CHOCHCH₂	Vinyl ether	vinylether
475	CH₃CH₂COOH	Propanoic Acid	propanoic
476	CH₃COOCH₃	methyl acetate	aame
477	HCOOC₂H₅	Ethyl formate	faee
478	C₃H₇NO	dimethylformamide	dmf
479	C₃H₇NO	Propanamide	propanam
480	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
481	C₄H₈O	Furan, tetrahydro-	thf
482	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
483	CH₃COCH₂CH₃	2-Butanone	buta2one
484	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
485	CHOCH₂CH₂CH₃	Butanal	butanal
486	C₃H₈O₂	Methane, dimethoxy-	c109875
487	C₃H₈O₂	Propylene glycol	c57556
488	C₃H₈S₂	1,3-Propanedithiol	c109808
489	C₄H₁₀O	1-Butanol	butanol1
490	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
491	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
492	C₄H₁₀O	Ethoxy ethane	etoet
493	C₄H₁₀O⁺	1-Butanol cation	butanol1+
494	C₂H₅SC₂H₅	Diethyl sulfide	etset
495	C₄H₉SH	1-Butanethiol	bush
496	CF₄	Carbon tetrafluoride	cf4
497	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
498	CF₂Cl₂	difluorodichloromethane	cf2cl2
499	CFCl₃	Trichloromonofluoromethane	cfcl3
500	CCl₄	Carbon tetrachloride	ccl4
501	CCl₄⁺	Carbon tetrachloride cation	ccl4+
502	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
503	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
504	CF₃I	trifluoroiodomethane	cf3i
505	CBrCl₃	Methane, bromotrichloro-	cbrcl3
506	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
507	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
508	CCl₃I	trichloroiodomethane	ccl3i
509	CFBr₃	fluorotribromomethane	cfbr3
510	CFClBrI	fluorochlorobromoiodomethane	cfclbri
511	CF₂I₂	difluorodiiodomethane	cf2i2
512	CCl₂I₂	dichlorodiiodomethane	ccl2i2
513	CBr₃I	tribromoiododmethane	cbr3i
514	GeBr₄	Germanium tetrabromide	gebr4
515	CI₄	tetraiodomethane	ci4
516	SiI₄	silicon tetraiodide	sii4
517	SeF₄	Selenium tetrafluoride	sef4
518	SCl₄	Sulfur tetrachloride	scl4
519	C₂HF₃	Trifluoroethylene	c2hf3
520	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
521	CHClCCl₂	Trichloroethylene	chclccl2
522	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
523	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
524	CHClCCHCl	1,3-dichloroallene	chclcchcl
525	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
526	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
527	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
528	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
529	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
530	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
531	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
532	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
533	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
534	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
535	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
536	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
537	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
538	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
539	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
540	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
541	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
542	C₄H₉F	1-fluorobutane	butaf1
543	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
544	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
545	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
546	XeF₄	Xenon tetrafluoride	xef4
547	C₂H₂N₂O	Furazan	furazan
548	C₆H₆	Prismane	prismane
549	C₆H₆	2,4-Hexadiyne	hexadiyne
550	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
551	C₆H₆	Benzene	benzene
552	C₆H₆	Dewar Benzene	dewar
553	C₆H₆⁺	Benzene cation	c6h6+
554	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
555	C₆H₁₀	cyclohexene	cyclohexene
556	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
557	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
558	C₆H₁₂	3-methylenepentane	c760214
559	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
560	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
561	C₆H₁₂	Cyclohexane	cyclohexane
562	C₆H₁₂	Cyclopentane, methyl-	c96377
563	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
564	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
565	C₆H₁₄	Hexane	hexane
566	C₆H₁₄	Pentane, 2-methyl-	penta2
567	C₆H₁₄	Pentane, 3-methyl-	penta3
568	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
569	C₂H₂N₄	sym-tetrazine	ttz
570	C₃H₃N₃	1,3,5-Triazine	triazine135
571	C₄H₄N₂	1,3-Diazine	diazine13
572	C₄H₄N₂	Pyrazine	pyrazine
573	C₄H₄N₂	Pyridazine	pyridazine
574	C₄H₄N₂	Succinonitrile	c110612
575	C₅H₅N	E-2,4-pentadienenitrile	bdcn
576	C₅H₅N	Pyridine	pyridine
577	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
578	C₅H₉N	Pentanenitrile	c110598
579	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
580	C₅H₁₁N	Piperidine	piper
581	Li₂CO₃	Lithium Carbonate	li2co3
582	C₃H₂O₃	vinylene carbonate	vica
583	C₂H₂O₄	Oxalic Acid	oxalic
584	C₄H₄O₂	2(5H)-Furanone	furanone
585	C₂H₄N₂S₂	Ethanedithioamide	c79403
586	C₂H₄CO₃	Ethylene carbonate	etco3
587	C₄H₆O₂	γ–Butyrolactone	c96480
588	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
589	C₄H₆O₂	Crotonic Acid	crot
590	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
591	C₄H₇NO	Methacrylamide	c79390
592	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
593	CH₃CH(NH₂)COOH	Alanine	alanine
594	CH₃NHCH₂COOH	Sarcosine	sarcosine
595	NH₂CH₂CH₂COOH	β–alanine	betaalanine
596	NH₂COOC₂H₅	Urethane	urethane
597	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
598	C₅H₈O	Cyclopentanone	c120923
599	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
600	C₄H₈O₂	1,4-Dioxane	dioxan14
601	C₃H₈O₃	1,2,3-Propanetriol	glycerin
602	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
603	C₅H₁₀O	2-methylbutyraldehyde	2meba
604	C₅H₁₀O	2-Pentanone	mpk
605	C₅H₁₀O	3-Pentanone	dek
606	C₅H₁₀O	Cyclopentanol	c96413
607	C₅H₁₀O	Pentanal	pal
608	C₄H₁₀O₂	1,3-Butanediol	budiol13
609	C₄H₁₀O₂	1,4-Butanediol	budiol14
610	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
611	C₄H₁₀OS	Diethyl sulfoxide	c70291
612	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
613	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
614	C₅H₁₂O	1-Pentanol	pentanol1
615	C₅H₁₂S	1-Pentanethiol	c110667
616	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
617	C₄F₂	difluorobutadiyne	c4f2
618	ClCOClCO	Oxalyl chloride	oxcl
619	CF₃CN	Acetonitrile, trifluoro-	cf3cn
620	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
621	C₂F₄	Tetrafluoroethylene	c2f4
622	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
623	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
624	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
625	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
626	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
627	C₂FCl₃	fluorotrichloroethene	c2fcl3
628	C₂Cl₄	Tetrachloroethylene	c2cl4
629	C₂Br₄	tetrabromoethene	c2br4
630	CF₃OF	Trifluoromethylhypofluorite	cf3of
631	SiF₅^-	silicon pentafluoride anion	sif5-
632	SbCl₅	Antimony pentachloride	sbcl5
633	IF₅	pentafluoroiodine	if5
634	CF₃CHO	trifluoroacetaldehyde	cf3cho
635	CCl₃CHO	trichloroacetaldehyde	ccl3cho
636	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
637	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
638	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
639	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
640	CF₃COOH	trifluoroacetic acid	cf3cooh
641	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
642	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
643	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
644	C₆H₅CH₃	toluene	toluene
645	C₇H₈	cycloheptatriene	cht
646	C₇H₈	Norbornadiene	norbor
647	C₇H₈	Quadricyclane	qucy
648	C₇H₁₂	Norbornane	nor
649	C₇H₁₄	cycloheptane	c7h14
650	C₇H₁₆	3-methylhexane	hex3m
651	C₇H₁₆	heptane	heptane
652	CH(CN)₃	tricyanomethane	mecn3
653	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
654	C₆H₇N	2-Methylpyridine	mp
655	C₆H₅NH₂	aniline	aniline
656	C₆H₁₃N	2-Methylpiperidine	pip2m
657	C₆H₁₃N	cyclohexanamine	cham
658	C₆H₁₅N	triethylamine	tea
659	C₄H₂O₃	Maleic Anhydride	malan
660	C₆H₅O	phenoxy radical	phenoxy
661	C₅H₅NO	2-Pyridinol	c109104
662	C₅H₅NO	3-Pyridinol	c109002
663	C₆H₅OH	phenol	phenol
664	C₆H₅SH	Benzenethiol	phsh
665	HO₂CCHNH₂CH₂OH	Serine	serine
666	C₅H₈O₂	Acetylacetone	acac
667	C₄H₈O₂S	Sulfolane	sulfolane
668	CH(C₂H₃)₃	trivinyl methane	tvm
669	C₆H₁₀O	cyclohexanone	chexo
670	C₆H₁₂O	hexanal	c6h12o
671	C₃H₇OC₃H₇	di-n-propyl ether	propr
672	F₂CCCF₂	tetrafluoroallene	pfa
673	CF₃COF	trifluoroacetyl fluoride	cf3cof
674	CF₃COCl	trifluoroacetyl chloride	cf3cocl
675	CF₃CHF₂	pentafluoroethane	cf3chf2
676	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
677	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
678	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
679	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
680	C₆H₅Cl	chlorobenzene	bzcl
681	C₆H₅Br	bromobenzene	bzbr
682	C₈H₆	Pentalene	pentalene
683	C₆H₅CHCH₂	Styrene	styrene
684	C₈H₈	cubane	cubane
685	C₆H₅CH₂CH₃	Ethylbenzene	etbz
686	CH₃C₆H₄CH₃	meta-xylene	mxylene
687	CH₃C₆H₄CH₃	paraxylene	pxylene
688	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
689	C₈H₁₈	Octane	c8h18
690	C₆H₅CN	phenyl cyanide	phcn
691	C₆H₁₂N₂	Triethylenediamine	ted
692	C₄O₄^--	squarate dianion	c4o4--
693	C₆H₄O₂	parabenzoquinone	pbq
694	C₄H₄N₂O₂	Uracil	uracil
695	C₆H₅CHO	benzaldehyde	benzal
696	C₆H₅OCH₃	Anisole	anisole
697	C₅H₉NO₂	Proline	proline
698	C₆H₁₂O₂	Hexanoic acid	hexa
699	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
700	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
701	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
702	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
703	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
704	C₂F₆	hexafluoroethane	c2f6
705	C₂Cl₆	hexachloroethane	c2cl6
706	IF₇	Iodine heptafluoride	if7
707	C₆H₄F₂	metadifluorobenzene	mdfb
708	C₆H₄F₂	orthodifluorobenzene	odfb
709	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
710	C₉H₈	Indene	indene
711	C₉H₁₂	n-propyl benzene	prbz
712	C₉H₂₀	Nonane	nonane
713	C₅H₄N₄	purine	purine
714	C₈H₇N	Indole	indole
715	C₃H₃N₃O₃	cyanuric acid	cyanuric
716	C₆H₅NO₂	Nitrobenzene	c6h5no2
717	C₆H₅COOH	benzoic acid	benzo
718	CH₃COC₆H₅	acetophenone	acph
719	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
720	C₁₀H₈	Azulene	azu
721	C₁₀H₈	naphthalene	naph
722	C₁₀H₁₀	bullvalene	bullv
723	C₁₀H₁₆	adamantane	adamantane
724	C₆N₄^-	tetracyanoethylene anion	tcne-
725	C₁₀H₂₂	Decane	decane
726	C₃F₈	perfluoropropane	c3f8
727	Fe(CO)₅	Iron pentacarbonyl	ipc
728	Fe(C₅H₅)₂	ferrocene	fecp2
729	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
730	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
731	C₁₂H₈	Acenaphthylene	acenaph
732	C₁₂H₈	biphenylene	biph
733	C₁₂H₁₀	biphenyl	biphenyl
734	C₁₂H₁₀	Heptalene	heptalene
735	C₆H₁₂O₆	Inositol	inositol
736	C₆F₆	hexafluorobenzene	c6f6
737	C₁₃H₁₀	Fluorene	fluorene
738	C₁₄H₁₀	Anthracene	anth
739	C₁₄H₁₀	Phenanthrene	phenanthrene
740	C₁₂H₁₀N₂	azobenzene	azobenzene
741	C₁₆H₁₀	Pyrene	pyrene
742	C₁₈H₁₂	Tetracene	tetracene
743	C₂₄H₁₂	Coronene	coronene

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