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

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

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	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	¹Σ_g	D_∞h
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 anion	³S	K_h
154	N⁺	Nitrogen atom cation	³P	K_h
155	P	Phosphorus atom	⁴S	K_h
156	P^-	Phosphorus atom anion	³P	K_h
157	P⁺	Phosphorus atom cation	³P	K_h
158	V	Vanadium atom	⁴F	K_h
159	V⁺	Vanadium atom cation	⁵D	K_h
160	As^-	Arsenic anion	³P	K_h
161	As⁺	Arsenic cation	³P	K_h
162	NH	Imidogen	³Σ^-	C_∞v
163	NH	Imidogen	¹Σ⁺	C_∞v
164	NH^-	Imidogen anion	²Π	C_∞v
165	NH⁺	imidogen cation	²Π	C_∞v
166	PH	phosphorus monohydride	³Σ^-	C_∞v
167	PH	phosphorus monohydride	¹Δ	C_∞v
168	PH^-	phosphorus monohydride anion	²Π	C_∞v
169	PH⁺	phosphorus monohydride cation	²Π	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 anion	¹A₁	C_2v
176	NH₂⁺	Amino cation	³B₁	C_2v
177	NH₂⁺	Amino cation	¹A₁	C_2v
178	PH₂	Phosphino radical	²B₁	C_2v
179	PH₂^-	Phosphino anion	¹A₁	C_2v
180	PH₂⁺	Phosphino cation	¹A₁	C_2v
181	AsH₂	Arsenic dihydride	²A₁	C_2v
182	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
183	ND₃	Ammonia-d3	¹A₁	C_3v
184	NH₃	Ammonia	¹A₁	C_3v
185	NH₃^-	Ammonia anion	²A₁	C_3v
186	NH₃⁺	ammonia cation	²A₂^"	D_3h
187	PH₃	Phosphine	¹A₁	C_3v
188	PH₃⁺	Phosphine cation	²A₁	C_3v
189	AsH₃	Arsine	¹A₁	C_3v
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄⁺	phosphonium cation
192	O	Oxygen atom	³S	K_h
193	O^-	Oxygen atom anion	²P	K_h
194	O⁺	Oxygen atom cation	⁴S	K_h
195	S	Sulfur atom	³P	K_h
196	S^-	Sulfur atom anion	²P	K_h
197	S⁺	Sulfur atom cation	⁴S	K_h
198	Se	Selenium atom	³P	K_h
199	Se^-	Selenium atom anion	²P	K_h
200	Se⁺	Selenium atom cation	⁴S	K_h
201	DO	Hydroxyl-d	²Π	C_∞v
202	OH	Hydroxyl radical	²Π	C_∞v
203	OH^-	hydroxide anion	¹Σ	C_∞v
204	OH⁺	hydoxyl cation	³Σ	C_∞v
205	OH⁺	hydoxyl cation	¹Σ	C_∞v
206	DS	Mercapto-d	²Π	C_∞v
207	HS	Mercapto radical	²Π	C_∞v
208	HS^-	mercapto anion	¹Σ	C_∞v
209	HS⁺	sulfur monohydride cation	³Σ	C_∞v
210	CrH	Chromium hydride	⁶Σ	C_∞v
211	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
212	HSe	Selenium monohydride	²Π	C_∞v
213	HSe^-	selenium monohydride anion	¹Σ	C_∞v
214	HSe⁺	selenium monohydride cation	³Σ	C_∞v
215	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
216	D₂O	Deuterium oxide	¹A₁	C_2v
217	H₂O	Water	¹A₁	C_2v
218	HDO	Water-d1	¹A₁	C_2v
219	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
220	H₂S	Hydrogen sulfide	¹A₁	C_2v
221	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
222	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
223	H₂Se	Hydrogen selenide	¹A₁	C_2v
224	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
225	H₃O⁺	hydronium cation	¹A₁	C_3v
226	H₃S⁺	Sulfonium cation	¹A₁	C_3v
227	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
228	F	Fluorine atom	²P	K_h
229	F^-	Fluorine atom anion	¹S	K_h
230	F⁺	Fluorine atom cation	³S	K_h
231	F⁺	Fluorine atom cation	¹D	K_h
232	Cl	Chlorine atom	²P	K_h
233	Cl^-	Chlorine atom anion	¹S	K_h
234	Cl⁺	Chlorine atom cation	³P	K_h
235	Cl⁺	Chlorine atom cation	¹D	K_h
236	Br	Bromine atom	²P	K_h
237	Br^-	Bromine atom anion	¹S	K_h
238	Br⁺	Bromine atom cation	³P	K_h
239	DF	Hydrofluoric acid-d	¹Σ	C_∞v
240	HF	Hydrogen fluoride	¹Σ	C_∞v
241	HF^-	hydrogen fluoride anion	²Σ	C_∞v
242	HF⁺	hydrogen fluoride cation	²Π	C_∞v
243	DCl	Hydrochloric acid-d	¹Σ	C_∞v
244	HCl	Hydrogen chloride	¹Σ	C_∞v
245	HCl^-	hydrogen chloride anion	²Σ	C_∞v
246	HCl⁺	hydrogen chloride cation	²Π	C_∞v
247	HBr	hydrogen bromide	¹Σ	C_∞v
248	HBr^-	hydrogen bromide anion	²Σ	C_∞v
249	HBr⁺	hydrogen bromide cation	²Π	C_∞v
250	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
251	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
252	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
253	Ne	Neon atom	¹S	K_h
254	Ne^-	Neon atom anion	²S	K_h
255	Ne⁺	Neon atom cation	²P	K_h
256	Ar	Argon atom	¹S	K_h
257	Ar^-	Argon atom anion	²S	K_h
258	Ar⁺	Argon atom cation	²P	K_h
259	Kr	Krypton atom	¹S	K_h
260	Kr⁺	Krypton cation	²P	K_h
261	NeH	neon hydrogen	²Σ	C_∞v
262	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
263	ArH⁺	Argon hydride cation	¹Σ	C_∞v
264	KrH⁺	Protonated Krypton	¹Σ	C_∞v
265	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
266	Li₂	Lithium diatomic	¹Σ_g	D_∞v
267	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
268	NaLi	lithium sodium	¹Σ	C_∞v
269	NaLi^-	lithium sodium anion	²Σ	C_∞v
270	NaLi⁺	lithium sodium cation	²Σ	C_∞v
271	LiK	Lithium Potassium	¹Σ	C_∞v
272	Na₂	Sodium diatomic	¹Σ_g	D_∞h
273	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
274	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
275	NaK	Sodium Potassium	¹Σ	C_∞v
276	NaK⁺	Sodium Potassium diatomic cation		1
277	K₂	Potassium diatomic	¹Σ_g	D_∞h
278	LiBe	Lithium Beryllium	²Σ	C_∞v
279	LiMg	Lithium magnesium	²Σ	C_∞v
280	NaBe	Sodium Beryllium	²Σ	C_∞v
281	NaMg	Sodium Magnesium	²Σ	C_∞v
282	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
283	Be₂	Beryllium diatomic	³Π_g	D_∞h
284	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
285	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
286	BeMg	Beryllium Magnesium	¹Σ	C_∞v
287	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
288	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
289	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
290	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
291	LiB	Lithium boride	³Π	C_∞v
292	NaAl	Sodium aluminum	¹Σ	C_∞v
293	BeB	Beryllium monoboride	²Π	C_∞v
294	B₂	Boron diatomic	³Σ_g	D_∞h
295	B₂	Boron diatomic	¹Σ_g	D_∞h
296	B₂	Boron diatomic	⁵Σ_u	D_∞h
297	B₂⁺	Boron diatomic cation	²Π	D_∞h
298	BAl	Boron Aluminum	³Σ	C_∞v
299	Al₂	Aluminum diatomic	³Σ_g	D_∞h
300	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
301	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
302	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
303	BGa	Boron Gallium	³Σ	C_∞v
304	AlGa	Aluminum Gallium	³Σ	C_∞v
305	AlGa	Aluminum Gallium	¹Σ	C_∞v
306	Ga₂	Gallium diatomic	³P_iu
307	LiBH₄	Lithium borohydride	¹A₁	C_3v
308	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
309	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
310	B₂H₆	Diborane	¹A_g	D_2h
311	Al₂H₆	dialane	¹A_G	D_2h
312	Ga₂H₆	digallane	¹A_G	D_2h
313	LiC	Lithium Carbide	⁴Σ	C_∞v
314	BeC	Beryllium Carbide	³Σ^-	C_∞v
315	BeC	Beryllium Carbide
316	BC	boron monocarbide	⁴Σ^-	C_∞v
317	BC^-	boron monocarbide anion	³Π_u	C_∞v
318	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
319	BC⁺	boron monocarbide cation	³Σ	C_∞v
320	BC⁺	boron monocarbide cation	¹Σ	C_∞v
321	AlC	Aluminum carbide	⁴Σ	C_∞v
322	BSi	Boron silicide	⁴Σ	C_∞v
323	BSi	Boron silicide	²Σ	C_∞v
324	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
325	C₂	Carbon diatomic	³Π_u	D_∞h
326	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
327	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
328	SiC	silicon monocarbide	³Σ	C_∞v
329	SiC	silicon monocarbide	¹Σ	C_∞v
330	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
331	SiC⁺	silicon monocarbide cation	²Π	C_∞v
332	Si₂	Silicon diatomic	³Σ_g	D_∞h
333	Si₂	Silicon diatomic	¹Σ_g	D_∞h
334	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
335	Si₂⁺	silcon diatomic cation	²Π	D_∞h
336	GeC	Germanium monocarbide	¹Σ	C_∞v
337	GeC	Germanium monocarbide
338	Ge₂	Germanium diatomic	³Σ_g	D_∞h
339	C₂H	Ethynyl radical	²Σ	C_∞v
340	C₂H^-	Ethynyl anion	¹Σ	C_∞v
341	C₂H⁺	Ethynyl cation	³Π	C_∞v
342	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
343	ZnCH₂	Zinc methylene	³B₁	C_2v
344	ZnCH₂	Zinc methylene	¹A^'	C_s
345	CCH₂	vinylidene	¹A₁	C_2v
346	CCH₂	vinylidene	³B₂	C_2v
347	CH₃Li	methyl lithium	¹A₁	C_3v
348	ZnCH₃	Zinc monomethyl	²A₁	C_3v
349	CH₂BH	methyleneborane	¹A₁	C_2v
350	C₂H₃	vinyl	²A^'	C_s
351	C₂H₃^-	vinyl anion	¹A^'	C_s
352	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
353	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
354	CH₃CH	methylmethylene	³A^"	C_s
355	CH₂SiH₂	silaethylene	¹A₁	C_2v
356	CH₃BH₂	methylborane	¹A^'	C_s
357	C₂H₅	Ethyl radical	²A^'	C_s
358	C₂H₅^-	Ethyl anion	¹A^'	C_s
359	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
360	CH₃SiH₃	methyl silane	¹A₁	C₃
361	Si₂H₆	disilane	¹E_u	D_3d
362	GeH₃CH₃	methyl germane	¹A₁	C_3v
363	C₂H₇⁺	Ethane, protonated	¹A	C₂
364	LiN	Lithium Nitride	³Σ	C_∞v
365	LiN	Lithium Nitride	¹Σ	C_∞v
366	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
367	BeN	Beryllium mononitride	⁴Σ	C_∞v
368	BeN	Beryllium mononitride	²Π	C_∞v
369	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
370	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
371	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
372	AlN^-	aluminum mononitride anion	²Σ	C_∞v
373	AlN⁺	aluminum mononitride cation	²Π	C_∞v
374	BP	Boron monophosphide	³Π	C_∞v
375	BP	Boron monophosphide	¹Σ	C_∞v
376	AlP	Aluminum monophosphide	³Σ	C_∞v
377	AlP	Aluminum monophosphide	³Π	C_∞v
378	AlP	Aluminum monophosphide	¹Σ	C_∞v
379	GaN	Gallium mononitride	³Π	C_∞v
380	GaN	Gallium mononitride	¹Σ	C_∞v
381	GaP	Gallium monophosphide	³Σ	C_∞v
382	GaP	Gallium monophosphide	¹Σ	C_∞v
383	GaAs	Gallium arsenide	¹Σ
384	BN	boron nitride	³Π	C_∞v
385	BN	boron nitride	¹Σ	C_∞v
386	AlN	Aluminum nitride	³Π_i	C_∞v
387	AlN	Aluminum nitride	¹Σ	C_∞v
388	CN	Cyano radical	²Σ	C_∞v
389	CN^-	cyanide anion	¹Σ	C_∞v
390	CN⁺	Cyano cation	¹Σ	C_∞v
391	CP	Carbon monophosphide	²Σ	C_∞v
392	CP^-	carbon monophosphide anion	¹Σ	C_∞v
393	CP⁺	carbon monophosphide cation	³Σ	C_∞v
394	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
395	SiN	Silicon nitride	²Σ	C_∞v
396	SiN^-	silicon mononitride anion	¹Σ	C_∞v
397	SiN⁺	silicon mononitride cation	³Π	C_∞v
398	SiP	Silicon monophosphide	²Π	C_∞v
399	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
400	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
401	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
402	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
403	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
404	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
405	PN	Phosphorus mononitride	¹Σ	C_∞v
406	PN^-	phosphorus nitride anion	²Π	C_∞v
407	PN⁺	phosphorus nitride cation	²Π	C_∞v
408	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
409	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
410	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
411	AsN	Arsenic mononitride	¹Σ	C_∞v
412	AsP	Arsenic monophosphide	¹Σ	C_∞v
413	As₂	Arsenic diatomic	¹Σ_g	D_∞h
414	HNB	hydrogen nitrogen boron	²Σ	C_∞v
415	HNC	hydrogen isocyanide	¹Σ	C_∞v
416	HCN	Hydrogen cyanide	¹Σ	C_∞v
417	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
418	HCP	Phosphaethyne	¹Σ	C_∞v
419	NNH	Dinitrogen monohydride	²A^'	C_s
420	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
421	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
422	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
423	HBNH	Boranimine	¹Σ	C_∞v
424	CNH₂	Aminomethylidyne radical	²B₂	C_2v
425	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
426	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
427	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
428	HCNH	methyleneazane	²A^'	CS cis
429	HCNH	methyleneazane	²A^'	CS trans
430	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
431	N₂H₂	(E)-diazene	¹A_g	C_2h
432	N₂H₂	(Z)-Diazene	¹A₁	C_2v
433	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
434	CH₂NH	Methanimine	¹A^'	C_s
435	CH₂PH	Phosphaethene	¹A^'	C_s
436	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
437	P₂H₄	Diphosphine	¹A	C₂
438	CH₃PH₂	Methyl phosphine	¹A^'	C_s
439	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
440	BH₃NH₃	borane ammonia	¹A₁	C_3v
441	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
442	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
443	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
444	LiO	lithium oxide	²Σ	C_∞v
445	LiO^-	lithium oxide anion	¹Σ	C_∞v
446	LiO^-	lithium oxide anion	³Σ	C_∞v
447	LiO⁺	lithium oxide cation	³Σ	C_∞v
448	LiO⁺	lithium oxide cation	¹Σ	C_∞v
449	LiS	Lithium monosulfide	²Π	C_∞v
450	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
451	NaO	sodium monoxide	²Σ	C_∞v
452	NaO^-	sodium oxide anion	¹Σ	C_∞v
453	NaO⁺	sodium oxide cation	³Σ	C_∞v
454	KO	Potassium monoxide	²Σ	C_∞v
455	KO⁺	Potassium monoxide cation	³Σ	C_∞v
456	NaS	Sodium sulfide	²Π	C_∞v
457	CuO	Copper Monoxide	²Π	C_∞v
458	BeO	beryllium oxide	¹Σ	C_∞v
459	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
460	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
461	BeS	beryllium sulfide	¹Σ	C_∞v
462	MgO	magnesium oxide	¹Σ⁺	C_∞v
463	MgO^-	magnesium oxide anion	²Σ	C_∞v
464	MgO⁺	magnesium oxide cation	²Π	C_∞v
465	CaO	Calcium monoxide	¹Σ	C_∞v
466	MgS	magnesium sulfide	¹Σ	C_∞v
467	MgS^-	magnesium sulfide anion	²Σ	C_∞v
468	MgS⁺	magnesium sulfide cation	²Π	C_∞v
469	CaS	Calcium sulfide	¹Σ	C_∞v
470	ZnO	zinc monoxide	¹Σ	C_∞v
471	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
472	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
473	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
474	BO	boron monoxide	²Σ	C_∞v
475	BO^-	boron monoxide anion	¹Σ	C_∞v
476	AlO	Aluminum monoxide	²Σ	C_∞v
477	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
478	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
479	BS	boron sulfide	²Σ	C_∞v
480	BS^-	boron monosulfide anion	¹Σ	C_∞v
481	BS⁺	boron monosulfide cation	¹Σ	C_∞v
482	AlS	Aluminum sulfide	²Σ	C_∞v
483	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
484	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
485	ScO	Scandium monoxide	²Σ	C_∞v
486	GaO	Gallium monoxide	²Σ	C_∞v
487	CO	Carbon monoxide	¹Σ	C_∞v
488	CO	Carbon monoxide	³Π	C_∞v
489	CO^-	carbon monoxide anion	²Π	C_∞v
490	CO⁺	carbon monoxide cation	²Σ	C_∞v
491	CS	carbon monosulfide	¹Σ	C_∞v
492	CS^-	carbon monosulfide anion	²Π	C_∞v
493	CS⁺	carbon monosulfide cation	²Σ	C_∞v
494	SiO	Silicon monoxide	¹Σ	C_∞v
495	SiO^-	silicon monoxide anion	²Π	C_∞v
496	SiO⁺	silicon monoxide cation	²Σ	C_∞v
497	SiS	silicon monosulfide	¹Σ	C_∞v
498	SiS^-	silicon monosulfide anion	²Π	C_∞v
499	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
500	TiO	Titanium monoxide	³Δ	C_∞v
501	CSe	Carbon monoselenide	¹Σ	C_∞v
502	CSe^-	Carbon monoselenide anion	²Π	C_∞v
503	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
504	GeO	Germanium monoxide	¹Σ	C_∞v
505	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
506	GeS	Germanium monosulfide	¹Σ	C_∞v
507	NO	Nitric oxide	²Π	C_∞v
508	NO^-	nitric oxide anion	³Σ	C_∞v
509	NO^-	nitric oxide anion	¹Δ	C_∞v
510	NO⁺	nitric oxide cation	¹Σ	C_∞v
511	NS	Mononitrogen monosulfide	²Π	C_∞v
512	NS^-	nitrogen sulfide anion	³Σ	C_∞v
513	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
514	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
515	PO	Phosphorus monoxide	²Π	C_∞v
516	PO^-	phosphorus monoxide anion	³Σ	C_∞v
517	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
518	PS	phosphorus sulfide	²Σ	C_∞v
519	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
520	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
521	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
522	VO	Vanadium monoxide	⁴Σ^-
523	AsO	Arsenic monoxide	²Π	C_∞v
524	NSe	Nitrogen monoselenide	²Π	C_∞v
525	AsS	Arsenic monosulfide	²Π	C_∞v
526	PSe	Phosphorus monoselenide	²Π	C_∞v
527	AsSe	Arsenic monoselenide	²Π	C_∞v
528	O₂	Oxygen diatomic	³Σ_g	D_∞h
529	O₂	Oxygen diatomic	¹Δ_g	D_∞h
530	O₂^-	oxygen diatomic anion	²Π	D_∞h
531	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
532	SO	Sulfur monoxide	³Σ	C_∞v
533	SO	Sulfur monoxide	¹Σ	C_∞v
534	SO^-	sulfur monoxide anion	²Π	C_∞v
535	SO⁺	sulfur monoxide cation	²Π	C_∞v
536	S₂	Sulfur diatomic	³Σ_g	D_∞h
537	S₂	Sulfur diatomic	¹Σ	D_∞h
538	S₂^-	sulfur diatomic anion	²Π	D_∞h
539	S₂⁺	sulfur diatomic cation	²Π	D_∞h
540	SeO	Selenium monoxide	³Σ	C_∞v
541	SeO	Selenium monoxide	¹?	C_∞v
542	SeO^-	selenium monoxide anion	²Π	C_∞v
543	SeO⁺	selenium monoxide cation	²Π	C_∞v
544	SeS	Selenium monosulfide	³Σ	C_∞v
545	SeS^-	selenium monosulfide anion	²Π	C_∞v
546	SeS⁺	selenium monosulfide cation	²Π	C_∞v
547	Se₂	Selenium diatomic	³Σ_g	D_∞h
548	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
549	Se₂^-	selenium diatomic anion	²Π	D_∞h
550	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
551	LiOH	lithium hydroxide	¹Σ	C_∞v
552	NaOH	sodium hydroxide	¹Σ	C_∞v
553	KOH	Potassium hydroxide	¹Σ	C_∞v
554	BeOH	beryllium monohydroxide	²A^'	C_s
555	BeOH	beryllium monohydroxide	²Σ	C_∞v
556	MgOH	magnesium hydroxide	²A^'	C_s
557	HBO	Boron hydride oxide	¹Σ	C_∞v
558	HBS	hydrogen boron sulfide	¹Σ	C_∞v
559	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
560	HCO	Formyl radical	²A^'	C_s
561	HCO^-	formyl anion	¹A^'	C_s
562	HCO⁺	Formyl cation	¹Σ	C_∞v
563	HCS	Thioformyl radical	²A^'	C_s
564	HCS^-	Thioformyl anion	¹A^'	C_s
565	HCS⁺	Thioformyl cation	¹Σ	C_∞v
566	HNO	Nitrosyl hydride	¹A^'	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	HS₂	Thiosulfeno radical	²A^"	C_s
577	H₂CO^-	formaldehyde anion	²A^'	C_s
578	H₂CO^-	formaldehyde anion
579	HOCH	hydroxycarbene	¹A^'	CS trans
580	HOCH	hydroxycarbene	¹A^'	CS cis
581	H₂CS	Thioformaldehyde	¹A₁	C_2v
582	H₂CS^-	thioformaldehyde anion
583	H₂CS^-	thioformaldehyde anion
584	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
585	H₂NO	nitroxide	²B₁	C_2v
586	H₂NO	nitroxide	²A^'	C_s
587	H₂O₂	Hydrogen peroxide	¹A	C₂
588	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
589	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
590	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
591	H₂S₂	Disulfane	¹A	C₂
592	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
593	CH₂OH	Hydroxymethyl radical	²A	C₁
594	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
595	CH₃O	Methoxy radical	²A^'	C₁
596	CH₃O^-	methoxy anion	¹A₁	C_3v
597	CH₃O⁺	Methoxy cation	³A₁	C_3v
598	CH₃S	thiomethoxy	²A^'	C_3v
599	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
600	NH₂OH	hydroxylamine	¹A^'	C_s
601	NH₃O	Ammonia Oxide	¹A₁	C_3v
602	H₂POH	Phosphinous acid	¹A₁^'	CS trans
603	H₂POH	Phosphinous acid	¹A₁^'	CS cis
604	H₃PO	Phosphine oxide	¹A₁	C_3v
605	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
606	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
607	H₂OH₂O	water dimer	¹A^'	C_s
608	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
609	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
610	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
611	LiF	lithium fluoride	¹Σ	C_∞v
612	LiCl	lithium chloride	¹Σ	C_∞v
613	LiCl^-	lithium chloride anion	²Σ	C_∞v
614	LiCl⁺	lithium chloride cation	²Π	C_∞v
615	NaF	sodium fluoride	¹Σ	C_∞v
616	NaF^-	sodium fluoride anion	²Σ	C_∞v
617	NaF⁺	sodium fluoride cation	²Σ	C_∞v
618	KF	Potassium Fluoride	¹Σ	C_∞v
619	NaCl	Sodium Chloride	¹Σ	C_∞v
620	NaCl^-	sodium chloride anion	²Σ	C_∞v
621	NaCl⁺	sodium chloride cation	²Π	C_∞v
622	KCl	Potassium Chloride	¹Σ	C_∞v
623	CuF	Copper monofluoride	¹Σ	C_∞v
624	LiBr	Lithium Bromide	¹Σ	C_∞v
625	LiBr^-	lithium bromide anion	²Σ	C_∞v
626	LiBr⁺	lithium bromide cation	²Π	C_∞v
627	CuCl	Copper monochloride	¹Σ	C_∞v
628	NaBr	Sodium Bromide	¹Σ	C_∞v
629	NaBr^-	sodium bromide anion	²Σ	C_∞v
630	NaBr⁺	sodium bromide cation	²Π	C_∞v
631	KBr	Potassium Bromide	¹Σ	C_∞v
632	LiF^-	lithium fluoride anion	²Σ	C_∞v
633	LiF⁺	lithium fluoride cation	²Π	C_∞v
634	BeF	Beryllium monofluoride	²Σ	C_∞v
635	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
636	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
637	BeCl	beryllium monochloride	²Σ	C_∞v
638	MgF	Magnesium monofluoride	²Σ	C_∞v
639	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
640	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
641	CaF	Calcium monofluoride	²Σ	C_∞v
642	MgCl	magnesium monochloride	²Σ	C_∞v
643	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
644	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
645	CaCl	calcium monochloride	²Σ	C_∞v
646	TiCl	Titanium Monochloride	⁴Σ	C_∞v
647	ZnF	Zinc monofluoride	²Σ	C_∞v
648	ZnCl	Zinc monochloride	²Σ	C_∞v
649	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
650	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
651	BF	Boron monofluoride	¹Σ	C_∞v
652	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
653	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
654	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
655	BCl	boron monochloride	¹Σ	C_∞v
656	BCl^-	boron monochloride anion	²Π	C_∞v
657	BCl⁺	boron monochloride cation	²Σ	C_∞v
658	AlCl	Aluminum monochloride	¹Σ	C_∞v
659	AlCl^-	aluminum monochloride anion	²Π	C_∞v
660	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
661	ScF	Scandium monofluoride	¹Σ	C_∞v
662	BBr	Boron monobromide	¹Σ	C_∞v
663	GaF	Gallium monofluoride	¹Σ	C_∞v
664	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
665	GaCl	Gallium monochloride	¹Σ_G	C_∞v
666	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
667	CF	Fluoromethylidyne	²Π	C_∞v
668	CF^-	carbon monofluoride anion	³Σ	C_∞v
669	CF^-	carbon monofluoride anion	¹Σ	C_∞v
670	CCl	carbon monochloride	²Π	C_∞v
671	CCl^-	carbon monochloride anion	³Σ	C_∞v
672	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
673	SiF	silicon monofluoride	²Π	C_∞v
674	SiF^-	silicon monofluoride anion	³Σ	C_∞v
675	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
676	SiCl	Clorosilylidyne	²Π	C_∞v
677	SiCl^-	silicon monochloride anion	³Σ	C_∞v
678	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
679	CBr	Carbon monobromide	²Π	C_∞v
680	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
681	GeCl	Germanium monochloride	²Π	C_∞v
682	SiBr	Silicon monobromide	²Π	C_∞v
683	NF	nitrogen fluoride	³Σ	C_∞v
684	NF	nitrogen fluoride	¹Σ	C_∞v
685	NCl	nitrogen monochloride	³Σ	C_∞v
686	NCl	nitrogen monochloride	¹Σ	C_∞v
687	NCl^-	nitrogen monochloride anion	²Π	C_∞v
688	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
689	PF	phosphorus monofluoride	³Σ	C_∞v
690	PF	phosphorus monofluoride	¹Δ	C_∞v
691	PF^-	phosphorus monofluoride anion	²Π	C_∞v
692	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
693	PCl	phosphorus chloride	³Σ	C_∞v
694	PCl	phosphorus chloride	¹Σ	C_∞v
695	PCl^-	phosphorus monochloride anion	²Π	C_∞v
696	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
697	AsF	Arsenic monofluoride	³Σ	C_∞v
698	AsF	Arsenic monofluoride	¹Δ	C_∞v
699	NBr	nitrogen monobromide	³Σ^-	C_∞v
700	AsCl	Arsenic monochloride	³Σ	C_∞v
701	FO	Oxygen monofluoride	²Π	C_∞v
702	ClO	Monochlorine monoxide	²Π	C_∞v
703	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
704	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
705	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
706	SF	Monosulfur monofluoride	²Π	C_∞v
707	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
708	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
709	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
710	SCl	sulfur monochloride	²Π	C_∞v
711	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
712	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
713	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
714	BrO	Bromine monoxide	²Π	C_∞v
715	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
716	SeF	Selenium monofluoride	²Π	C_∞v
717	SeCl	Selenium monochloride	²Π	C_∞v
718	BrCl	Bromine monochloride	¹Σ	C_∞v
719	F₂	Fluorine diatomic	¹Σ_g	D_∞h
720	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
721	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
722	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
723	ClF^-	clorine monofluoride anion	²Σ	C_∞v
724	ClF⁺	clorine monofluoride cation	²Π	C_∞v
725	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
726	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
727	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
728	BrF	Bromine monofluoride	¹Σ	C_∞v
729	BrF^-	bromine fluoride anion	²Σ	C_∞v
730	BrF⁺	bromine fluoride cation	²Π	C_∞v
731	BrCl^-	bromine chloride anion	²Σ	C_∞v
732	BrCl⁺	bromine chloride cation	²Π	C_∞v
733	Br₂	Bromine diatomic	¹Σ_g	D_∞h
734	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
735	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
736	HCF	Fluoromethylene	¹A^'	C_s
737	HCCl	Chloromethylene	¹A^'	C_s
738	HCCl	Chloromethylene	³A^"	C_s
739	CHBr	bromomethylene	¹A^'	C_s
740	CHBr	bromomethylene	³A^"	C_s
741	HOF	Hypofluorous acid	¹A^'	C_s
742	DOCl	Hypochlorous acid-d	¹A^'	C_s
743	HOCl	hypochlorous acid	¹A^'	C_s
744	HOBr	Hypobromous acid	¹A^'	C_s
745	HOBr⁺	Hypobromous acid cation	²A^"	C_s
746	F₂H⁺	Fluorine, protonated	¹A^'	C_s
747	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
748	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
749	CH₂Br	bromomethyl radical	²A^'	C_s
750	CH₂F	fluoromethyl radical	²A	C_s
751	CH₂Cl	chloromethyl radical	²A^'	C_s
752	CH₂Cl	chloromethyl radical	²B₁	C_2v
753	NH₂F	monofluoroamine	¹A^'	C_s
754	CD₃F	methylfluoride-d3	¹A₁	C_3v
755	CH₃F	Methyl fluoride	¹A₁	C_3v
756	CD₃Cl	methyl chloride d3	¹A₁	C_3v
757	SiH₃F	monofluorosilane	¹A₁	C_3v
758	SiH₃Cl	chlorosilane	¹A₁	C₁
759	SiH₃Br	bromosilane	¹A₁	C_3v
760	Ne₂	Neon diatomic	¹Σ_g	D_∞h
761	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
762	Ar₂	Argon diatomic	¹S_g	D_∞h
763	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
764	Li₃	Lithium trimer	²B₂	C_2v
765	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
766	C₃	carbon trimer	¹Σ_g	D_∞h
767	C₃	carbon trimer	¹A₁	C_2v
768	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
769	C₃H₃	cyclopropenyl radical	²A^'	C_s
770	C₃H₃	Propargyl radical	²B₁	C_s
771	C₃H₃^-	Propargyl anion	¹A^'	C_s
772	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
773	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
774	CH₂CCH₂	allene	¹A₁	D_2d
775	C₃H₅	Allyl radical	²A₂	C_2v
776	C₃H₅	Allyl radical	²A^"	C_s
777	C₃H₅⁺	Allyl cation	¹A₁	C_2v
778	CH₃CHCH	1-propenyl radical	²A^'	C_s
779	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
780	C₃H₇	n-Propyl radical	²A^"	C₁
781	C₃H₇⁺	cyclopropane, protonated
782	CH₃CHCH₃	Isopropyl radical	²A	C₂
783	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
784	C₃H₈	Propane	¹A₁	C_2v
785	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
786	LiCN	lithium cyanide	¹Σ	C*V LiCN
787	LiCN	lithium cyanide	¹A^'	C_s
788	LiCN	lithium cyanide	¹Σ	C*V LiNC
789	KCN	Potassium cyanide	¹A^'	C_s
790	ZnCN	Zinc monocyanide	²Σ	C_∞v
791	ZnNC	Zinc isocyanide	²Σ	C_∞v
792	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
793	NCN	Cyanoimidogen	³Σ_g	D_∞h
794	NCN	Cyanoimidogen	¹Σ_g	D_∞h
795	N₃	azide radical	²Π_g	D_∞h
796	N₃⁺	azide cation	³Σ_g	D_∞h
797	N₃⁺	azide cation	³Σ	C_∞v
798	HCCN	cyanomethylene	³A^"	C_s
799	HCCN	cyanomethylene	³Σ	C_∞v
800	HCCN	cyanomethylene
801	HN₃	hydrogen azide	¹A^'	C_s
802	HNCNH	diiminomethane	¹A	C₂
803	NH₂CN	cyanamide	¹A^'	C_s
804	NH₂CN	cyanamide	¹A₁	C_2v
805	CH₃NC	methyl isocyanide	¹A₁	C_3v
806	H₂CCNH	Ethenimine
807	H₂CNCH	methyleneaminomethylene
808	HCCNH₂	Ethynamine
809	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
810	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
811	CH₂CHNH	vinylazine	²A^"	CS cis
812	CH₂CHNH	vinylazine	²A^"	CS trans
813	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
814	CH₂CHNH₂	aminoethene	¹A	C₁
815	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
816	CH₃CHNH	ethanimine	¹A^'	CS NH up
817	CH₃CHNH	ethanimine	¹A^'	CS NH down
818	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
819	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
820	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
821	CH₃CH₂NH₂	Ethylamine
822	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
823	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
824	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
825	Li₂O	dilithium oxide	¹Σ_g	D_∞h
826	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
827	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
828	Li₂S	dilithium sulfide	¹A₁	C_2v
829	Na₂O	disodium monoxide	¹Σ_g	Linear
830	Na₂O	disodium monoxide	¹A₁	C_2v
831	CCO	Dicarbon monoxide	³Σ	C_∞v
832	CCO	Dicarbon monoxide	¹Π	C_∞v
833	CNO^-	fulminate	¹Σ	C_∞v
834	NCO	isocyanato radical	²Π	C_∞v
835	NCO^-	cyanate	¹Σ	C_∞v
836	SCN	thiocyanato radical	²Π	C_∞v
837	SCN^-	thiocyanide anion	¹Σ	C_∞v
838	BO₂	Boron dioxide	²A^'	D_∞h
839	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
840	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
841	N₂O	Nitrous oxide	¹Σ	C_∞v
842	N₂O^-	Nitrous oxide anion	²A^'	C_s
843	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
844	NNS	Nitrogen sulfide	¹Σ	C_∞v
845	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
846	OCS	Carbonyl sulfide	¹Σ	C_∞v
847	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
848	SiO₂	silicon dioxide	¹Σ_g	D_∞h
849	TiO₂	Titanium dioxide	¹A₁	C_2v
850	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
851	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
852	OCSe	Carbonyl selenide	¹Σ	C_∞v
853	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
854	CSe₂	Carbon diselenide	¹A₁	D_∞h
855	NO₂	Nitrogen dioxide	²A₁	C_2v
856	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
857	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
858	PO₂	Phosphorus dioxide	²A₁	C_2v
859	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
860	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
861	AsO₂	Aresenic dioxide	²A₁	C_2v
862	O₃	Ozone	¹A₁	C_s
863	O₃^-	Ozone anion	²B₁	C_2v
864	O₃⁺	Ozone cation	²A₁	C_2v
865	SO₂	Sulfur dioxide	¹A₁	C_2v
866	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
867	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
868	SSO	Disulfur monoxide	¹A^'	C_s
869	S₃	Sulfur trimer	¹A₁	C_2v
870	S₃^-	Sulfur trimer anion	²B₁	C_2v
871	S₃⁺	Sulfur trimer cation	²B₂	C_2v
872	SeO₂	Selenium dioxide	¹A₁	C_2v
873	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
874	HCCO	ketenyl radical	²A^"	C_s
875	HCNO	fulminic acid	¹Σ	C_∞v
876	HCNO	fulminic acid	¹A^'	C_s
877	HOCN	cyanic acid	¹A^'	C_s
878	HCO₂^-	formate anion	¹A₁	C_2v
879	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
880	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
881	HCOO	formate neutral radical	²A^'	C_s
882	HOCO	Hydrocarboxyl radical	¹A^'	cis
883	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
884	HNO₂	Nitrous acid	¹A^'	C_s
885	HNO₂⁺	nitrous acid cation	²A^'	C_s
886	O₃H⁺	protonated ozone	¹A^'	C_s
887	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
888	CH₂CO	Ketene	¹A₁	C_2v
889	CH₂CO⁺	Ketene cation	²B₁	C_2v
890	HCCOH	ethynol	¹A^'	C_s
891	Be(OH)₂	Beryllium hydroxide
892	Be(OH)₂	Beryllium hydroxide
893	Be(OH)₂	Beryllium hydroxide
894	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
895	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
896	NH₂NO	Nitrosamide	¹A	C₁
897	H₂COO	Dioxymethyl radical	²A^'	C_s
898	H₂COO⁺	dioxymethyl cation	²A^'	C_s
899	HCOOH	Formic acid	¹A^'	C_s
900	HCOOH	Formic acid
901	H₂O₃	Hydrogen trioxide	¹A	C₂
902	HSSSH	trisulfane	¹A	C₂
903	HSSSH	trisulfane	¹A^'	C_s
904	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
905	BH₃CO	Borane carbonyl	¹A₁	C_3v
906	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
907	CH₂CHO	Vinyloxy radical	²A^"	C_s
908	CH₂COH⁺	ketene, protonated
909	CH₃CO	Acetyl radical	²A^'	C_s
910	CH₃CO⁺	acetyl cation	¹A₁	C_3v
911	CH₃NO	nitrosomethane	¹A^'	C_s
912	CNOH₃	1,2-oxaziridine	¹A	C₁
913	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
914	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
915	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
916	CH₂OOH	CH2OOH radical	²A	C₁
917	CH₃OO	methylperoxy radical	²A^"	C_s
918	CH₃OO^-	methylperoxy anion	¹A^'	C_s
919	CH₂CHOH	ethenol	¹A^'	C_s
920	C₂H₄S	Thiirane	¹A₁	C_2v
921	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
922	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
923	CH₂(OH)₂	methanediol	¹A	C₂
924	CH₃OOH	Methyl peroxide	¹A	C₁
925	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
926	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
927	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
928	CH₃CH₂O	Ethoxy radical	²A^'	C_s
929	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
930	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
931	CH₃OCH₂	methoxymethyl radical	²A	C₁
932	CH₃CH₂SH	ethanethiol	¹A	C₁
933	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
934	CuF₂	Copper difluoride	²Π_g	D_∞h
935	CuF₂	Copper difluoride
936	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
937	CNF	iso cyanogen fluoride	¹Σ	C_∞v
938	FCN	Cyanogen fluoride	¹Σ	C_∞v
939	ClCN	chlorocyanogen	¹Σ	C_∞v
940	BrCN	Cyanogen bromide	¹Σ	C_∞v
941	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
942	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
943	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
944	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
945	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
946	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
947	CaF₂	Calcium difluoride	¹Σ_g	C_2v
948	FCO	Carbonyl fluoride	²A^'	C_s
949	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
950	ClCO	carbonyl monochloride	²A^'	C_s
951	BF₂	Boron difluoride radical	²A₁	C_2v
952	FNO	Nitrosyl fluoride	¹A^'	C_s
953	ClNO	Nitrosyl chloride	¹A^'	C_s
954	FNS	Thionitrosyl fluoride	¹A^'	C_s
955	FSN	Thiazyl fluoride	¹A^'	C_s
956	BrNO	Nitrosyl bromide	¹A^'	C_s
957	CF₂	Difluoromethylene	¹A₁	D_∞h
958	CF₂	Difluoromethylene	³B₁	C_2v
959	CF₂^-	Difluoromethylene anion	²B₁	C_2v
960	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
961	CFCl	chlorofluoromethylene	¹A^'	C_s
962	SiF₂	Silicon difluoride	¹A₁	C_2v
963	SiF₂	Silicon difluoride	³B₁	C_2v
964	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
965	CCl₂	dichloromethylene	¹A₁	C_2v
966	CCl₂^-	dichloromethylene anion	²B₁	C_2v
967	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
968	SiCl₂	Dichlorosilylene	¹A₁	C_2v
969	GeF₂	Germanium difluoride	¹A₁	C_2v
970	GeCl₂	Germanium dichloride	¹A₁	C_2v
971	CBr₂	dibromomethylene	¹A₁	C_2v
972	CBr₂	dibromomethylene	³B₁	C_2v
973	ClOO	chloroperoxy radical	²A^"	C_s
974	ClOO⁺	chloroperoxy cation	¹A^'	C_s
975	OClO	Chlorine dioxide	²B₁	D_∞h
976	OClO^-	Chlorine dioxide anion	¹A^'	C_s
977	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
978	ClSO	Sulfur chloride oxide	²A^"	C_s
979	ClS₂	Sulfur chloride	²A^"	C_s
980	OBrO	Bromine dioxide radical	²B₁	C_2v
981	NF₂	Difluoroamino radical	²B₁	C_2v
982	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
983	FClO	chlorosyl fluoride	¹A^'	C_s
984	F₂O	Difluorine monoxide	¹A₁	C_2v
985	ClOF	Chlorine hypofluorite	¹A^'	C_s
986	SF₂	sulfur difluoride	¹A₁	C_2v
987	SF₂^-	sulfur difluoride anion	²A^'	C_s
988	SF₂^-	sulfur difluoride anion	²Π	D_∞h
989	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
990	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
991	SCl₂	Sulfur dichloride	¹A₁	C_2v
992	BrOCl	Bromine hypochlorite	¹A^'	C_s
993	BrOBr	Bromine oxide	¹A₁	C_2v
994	F₃^-	trifluoride anion	¹Σ_g	D_∞h
995	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
996	HCCF	Fluoroacetylene	¹Σ	C_∞v
997	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
998	HCCCl	Chloroacetylene	¹Σ	C_∞v
999	HCCBr	bromoacetylene	¹Σ	C_∞v
1000	HFCO	formyl fluoride	¹A^'	C_s
1001	HFCO⁺	formyl fluoride cation	²A^'	C_s
1002	COHCl	Formyl chloride	¹A^'	C_s
1003	COHBr	Formyl bromide	¹A^'	C_s
1004	BHF₂	Difluoroborane	¹A₁	C_2v
1005	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1006	CHCl₂	dichloromethyl radical	²B₁	C_2v
1007	CHCl₂	dichloromethyl radical	²A^'	C_s
1008	CHF₂	difluoromethyl radical	²A	C_s
1009	HOClO	Chlorous acid	¹A	C₁
1010	HOClO	Chlorous acid	¹A^'	C_s
1011	CH₂FCl	fluorochloromethane	¹A^'	C_s
1012	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1013	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1014	C₂H₃Br	vinyl bromide	¹A^'	C_s
1015	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1016	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1017	CHClCH₃	1-chloroethyl radical	²A	C₁
1018	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1019	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1020	C₄	Carbon tetramer	³Σ_g	D_∞h
1021	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1022	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1023	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1024	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1025	C₄H₄	cyclobutadiene	¹A_g	D_2h
1026	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1027	C₄H₆	1-Methylcyclopropene	¹A	C₁
1028	C₄H₆	Cyclobutene	¹A₁	C_2v
1029	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1030	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1031	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1032	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1033	C₄H₈	methylcyclopropane	¹A^'	C_s
1034	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1035	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1036	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1037	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1038	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1039	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1040	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1041	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1042	Li₃N	trilithium nitride	¹A^'	D_3h
1043	Li₃N	trilithium nitride	¹A₁	C_3v
1044	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1045	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1046	P₄	Phosphorus tetramer	¹A₁	T_d
1047	As₄	Arsenic tetramer	¹A₁	T_d
1048	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1049	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1050	CH₃N₃	methyl azide	¹A^'	C_s
1051	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1052	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1053	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1054	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1055	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1056	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1057	CH₆N₃⁺	guanidinium	¹A₁	D₃
1058	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1059	CH₇N₃	triaminomethane
1060	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1061	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1062	(CH₃)₃NH⁺	protonated trimethyl amine
1063	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1064	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1065	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1066	ONNO	NO dimer	¹A_g	trans C2H
1067	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1068	CO₃^--	carbonate	¹A₁^'	D_3h
1069	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1070	NO₃^-	nitrate anion	¹A₁^'	D_3h
1071	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1072	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1073	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1074	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1075	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1076	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1077	SeO₃	selenium trioxide	¹A₁^'	D_3h
1078	HNO₃	Nitric acid	¹A^'	C_s
1079	HSO₃	Hydroxysulfonyl radical	²A	C₁
1080	NH₂NO₂	nitramide	¹A^'	C_s
1081	H₂CO₃	Carbonic acid	¹A₁	C_2v
1082	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1083	H₂SO₃	Sulfurous acid	¹A^'	C_s
1084	CH₃ONO	Methyl nitrite	¹A^'	C₁
1085	NH₂COOH	Carbamic acid	¹A^'	C_s
1086	NH₂COOH	Carbamic acid	¹A	C₁
1087	H₃BO₃	Boric acid	¹A^'	C_3h
1088	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1089	C₃H₄O	allenol	¹A^'	C_s
1090	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1091	C₃H₄O	Methylketene	¹A^'	C_s
1092	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1093	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1094	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1095	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1096	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1097	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1098	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1099	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1100	C₃H₅OH	Cyclopropanol	¹A	C₁
1101	C₃H₆O	Acetone enol	¹A^'	C_s
1102	C₃H₆O	Oxetane	¹A₁	C_2v
1103	C₃H₆O	Oxetane	¹A^'	C_s
1104	C₃H₆S	Thiirane, methyl-	¹A	C₁
1105	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1106	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1107	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1108	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1109	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1110	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1111	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1112	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1113	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1114	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1115	FNO₂	Nitryl fluoride	¹A₁	C_2v
1116	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1117	ClNO₂	Nitryl chloride	¹A₁	C_2v
1118	ClONO	chlorine nitrite	¹A^'	CS cis
1119	BrONO	Bromine nitrite	¹A^'	CS trans
1120	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1121	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1122	Cl₂CS	Thiophosgene	¹A₁	C_2v
1123	COBr₂	Carbonic dibromide	¹A₁	C_2v
1124	BF₃	Borane, trifluoro-	¹A^'	D_3h
1125	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1126	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1127	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1128	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1129	BF₃⁺	boron trifluoride cation
1130	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1131	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1132	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1133	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1134	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1135	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1136	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1137	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1138	BBr₃	Boron tribromide	¹A₁^'	D_3h
1139	ClO₃^-	chlorate anion	¹A₁	C_3v
1140	CF₃	Trifluoromethyl radical	²A₁	C_3v
1141	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1142	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1143	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1144	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1145	CCl₃	Trichloromethyl radical	²A₁	C₃
1146	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1147	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1148	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1149	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1150	FOOF	Perfluoroperoxide	¹A	C₂
1151	ClO₂F	Chloryl fluoride	¹A^'	C_s
1152	F₂SO	Thionyl Fluoride	¹A^'	C_s
1153	ClOOCl	Dichlorine dioxide	¹A	C₂
1154	FSSF	Difluorodisulfane	¹A	C₂
1155	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1156	SOCl₂	thionyl chloride	¹A^'	C_s
1157	SeOCl₂	selenium oxychloride	¹A^'	C_s
1158	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1159	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1160	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1161	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1162	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1163	NCl₃	nitrogen trichloride	¹A₁	C_3v
1164	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1165	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1166	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1167	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1168	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1169	ClSSCl	Disulfur dichloride	¹A	C₂
1170	SF₃	Sulfur trifluoride	²A^'	C_s
1171	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1172	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1173	BrF₃	Bromine trifluoride	¹A₁	C_2v
1174	HClO₃	Chloric Acid	¹A^'	C_s
1175	CDCl₃	trichloromethane-d	¹A₁	C_3v
1176	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1177	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1178	CHFClBr	fluorochlorobromomethane	¹A	C₁
1179	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1180	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1181	AsF₃H⁺	Arsenic trifluoride, protonated
1182	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1183	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1184	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1185	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1186	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1187	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1188	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1189	CH₃COF	Acetyl fluoride	¹A^'	NULL
1190	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1191	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1192	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1193	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1194	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1195	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1196	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1197	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1198	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1199	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1200	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1201	B₅H₉	pentaborane9
1202	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1203	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1204	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1205	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1206	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1207	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1208	C₅H₆	Propellane	¹A₁	D_3h
1209	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1210	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1211	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1212	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1213	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1214	C₅H₈	1,4-Pentadiene	¹A	C₂
1215	C₅H₈	1-pentyne	¹A^'	C_s
1216	C₅H₈	2,3-Pentadiene	¹A	C₁
1217	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1218	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1219	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1220	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1221	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1222	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1223	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1224	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1225	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1226	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1227	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1228	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1229	C₄H₄N	pyrrolide radical	²A₂	C_2v
1230	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1231	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1232	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1233	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1234	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1235	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1236	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1237	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1238	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1239	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1240	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1241	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1242	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1243	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1244	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1245	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1246	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1247	PO₄^---	phosphate	¹A₁	T_d
1248	SO₄^--	sulfate	¹A₁	T_d
1249	HOONO₂	peroxy nitric acid	¹A	C₁
1250	HSO₄^-	bisulfate anion	¹A^'	C_s
1251	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1252	H₂SO₄	Sulfuric acid	¹A	C₁
1253	H₂SeO₄	Selenic acid	¹A	C₂
1254	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1255	H₃PO₄	Phosphoric Acid	¹A	C₃
1256	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1257	C₃H₄O₂	propanedial	¹A	C₁
1258	C₃H₄O₂	propenalol	¹A^'	C_s
1259	HOCHCCHOH	allenediol	¹A	C₂
1260	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1261	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1262	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1263	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1264	C₄H₆O	cis-2-butenal	¹A	C_s
1265	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1266	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1267	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1268	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1269	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1270	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1271	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1272	CH₂CHSCHCH₂	Divinyl sulfide
1273	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1274	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1275	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1276	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1277	C₄H₈O	Cyclobutanol	¹A^'	C₁
1278	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1279	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1280	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1281	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1282	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1283	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1284	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1285	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1286	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1287	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1288	FNO₃	Fluorine nitrate	¹A^'	C_s
1289	ClONO₂	Chlorine nitrate	¹A^'	C_s
1290	BrONO₂	Bromine nitrate	¹A^'	C_s
1291	ClO₄^-	perchlorate anion	¹A₁	T_d
1292	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1293	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1294	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1295	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1296	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1297	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1298	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1299	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1300	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1301	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1302	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1303	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1304	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1305	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1306	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1307	CBr₄	Carbon tetrabromide	¹A₁	T_d
1308	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1309	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1310	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1311	HClO₄	perchloric acid	¹A	C_s
1312	HSO₃F	Fluorosulfonic acid	¹A	C₁
1313	CF₃OH	trifluoromethanol	¹A^'	C_s
1314	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1315	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1316	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1317	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1318	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1319	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1320	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1321	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1322	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1323	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1324	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1325	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1326	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1327	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1328	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1329	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1330	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1331	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1332	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1333	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1334	C₆H₄	Benzyne	¹A₁	C_2v
1335	C₆H₅	phenyl	²A₁	C_2v
1336	C₆H₅^-	phenyl anion	¹A₁	C_2v
1337	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1338	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1339	C₆H₆	Benzvalene	¹A₁	C_2v
1340	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1341	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1342	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1343	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1344	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1345	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1346	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1347	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1348	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1349	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1350	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1351	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1352	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1353	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1354	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1355	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1356	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1357	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1358	C₆H₁₀	1-Hexyne	¹A^'	C_s
1359	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1360	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1361	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1362	C₆H₁₀	2-Hexyne	¹A^'	C₁
1363	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1364	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1365	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1366	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1367	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1368	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1369	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1370	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1371	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1372	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1373	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1374	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1375	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1376	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1377	C₆H₁₂	hex-1-ene	¹A^'	C_s
1378	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1379	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1380	CH₃N₅	5-Aminotetrazole	¹A	C₁
1381	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1382	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1383	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1384	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1385	B₃N₃H₆	borazine	¹A₁^'	D_3h
1386	C₆H₆	Fulvene	¹A₁	C_2v
1387	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1388	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1389	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1390	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1391	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1392	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1393	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1394	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1395	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1396	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1397	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1398	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1399	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1400	C₂O₄^--	oxalate anion	¹A₁	D_2d
1401	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1402	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1403	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1404	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1405	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1406	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1407	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1408	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1409	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1410	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1411	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1412	C₄H₅NS	4-Methylthiazole	¹A	C₁
1413	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1414	C₅H₆O	2H-Pyran
1415	C₅H₆O	2-methylfuran	¹A^'	C_s
1416	C₅H₆O	3-Methylfuran	¹A^'	C_s
1417	C₅H₆O	Pentadienal
1418	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1419	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1420	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1421	C₄H₆O₂	2,3-Butanedione	¹A	C₂
1422	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
1423	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1424	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1425	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1426	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1427	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1428	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1429	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1430	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1431	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1432	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1433	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1434	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1435	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1436	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1437	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1438	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1439	C₃H₇ONO	Propyl nitrite	¹A	C₁
1440	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1441	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1442	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1443	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1444	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1445	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1446	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1447	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1448	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1449	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1450	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1451	C₄H₉NO	Butanamide	¹A	C₁
1452	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1453	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1454	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1455	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1456	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1457	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1458	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1459	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1460	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1461	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1462	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1463	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1464	C₅H₁₂O	2-Pentanol	¹A	C₁
1465	C₅H₁₂O	3-Pentanol	¹A	C₁
1466	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1467	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1468	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1469	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1470	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1471	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
1472	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1473	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1474	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1475	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1476	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1477	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1478	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1479	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1480	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1481	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1482	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1483	SF₅	Sulfur pentafluoride	²A₁	C_4v
1484	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1485	BrF₅	bromine pentafluoride	¹A₁	C_4v
1486	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1487	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1488	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1489	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1490	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1491	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1492	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1493	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1494	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1495	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1496	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1497	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1498	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1499	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1500	C₄H₈O₂	Butanoic acid	¹A	C₁
1501	C₆H₅CH₂	benzyl radical	²B₁	C_s
1502	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1503	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1504	C₇H₁₆	2-methylhexane	¹A	C₁
1505	C₇H₁₆	3-methylhexane	¹A	C₁
1506	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1507	C₅H₄O₂	furfural	¹A^'	OCCO cis
1508	C₅H₄O₂	furfural	¹A^'	OCCO trans
1509	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1510	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
1511	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
1512	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
1513	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
1514	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
1515	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
1516	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
1517	C₅H₅NO	4-Pyridinol	¹A^'	C_s
1518	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
1519	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1520	C₇H₁₀	Norbornene
1521	C₆H₁₂O	Oxepane
1522	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1523	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1524	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1525	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1526	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1527	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1528	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1529	C₈H₆	Calicene	¹A₁	C_2v
1530	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1531	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1532	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1533	C₈H₁₆	cyclooctane	¹A₁	D_4d
1534	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1535	S₄N₄	Tetrasulfur tetranitride
1536	S₈	Octasulfur	¹A₁	D_4d
1537	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1538	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1539	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1540	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1541	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1542	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1543	C₆H₄Cl₂	1,4-dichlorobenzene
1544	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1545	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1546	C(CN)₄	tetracyanomethane	¹A₁	T_d
1547	C₃F₆	hexafluoropropene
1548	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1549	C₈H₁₈O	1-Octanol
1550	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1551	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1552	C₄F₆	perfluorobutadiene	¹A	C₂
1553	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1554	S₂F₁₀	disulphur decafluoride
1555	C₁₄H₁₄	Bibenzyl	¹A	C₂
1556	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1557	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1558	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	N	Nitrogen atom	n
22	As	Arsenic atomic	as
23	Sb	Antimony atom	sb
24	SbH	Antimony monohydride	sbh
25	AsH₃⁺	Arsine cation	ash3+
26	SbH₃	Stibine	sbh3
27	AsH₄⁺	Arsonium	ash4+
28	NH₄	Ammonium radical	nh4
29	PH₄	Phosphoranyl radical	ph4
30	Cr	Chromium atom	cr
31	Te	Tellurium atom	te
32	Te⁺	Tellurium atom cation	te+
33	TeH	Telluryl radical	teh
34	H₂O^-	water anion	h2o-
35	H₂O⁺	water cation	h2o+
36	H₂Te	Hydrogen Telluride	h2te
37	Mn	Manganese atom	mn
38	I	Iodine atom	iodine
39	I^-	Iodine atom anion	iodine-
40	I⁺	Iodine atom cation	iodine+
41	HI	Hydrogen iodide	hi
42	HI⁺	Hydrogen iodide cation	hi+
43	H₂I⁺	Iodonium	h2i+
44	Fe	Iron atom	fe
45	Xe	Xenon atom	xe
46	HeLi⁺	Helium Lithium cation	heli+
47	XeH⁺	Xenon, protonated	xeh+
48	Co	Cobalt atom	cobalt
49	Ni	Nickel atom	ni
50	Li₂⁺	lithium diatomic cation	li2+
51	Cu₂	Copper diatomic	cu2
52	LiAl	Lithium Aluminum	lial
53	B₂^-	Boron diatomic anion	b2-
54	HBBH	Diborane(2)	hbbh
55	B₂H₆⁺	Diborane cation	b2h6
56	CaC	Calcium monocarbide	cac
57	SiGe	Silicon Germanium	sige
58	C₂H₂	Acetylene	c2h2
59	C₂H₂⁺	acetylene cation	c2h2+
60	H₂CC^-	vinylidene anion	h2cc-
61	HCCH^-	acetylene anion	c2h2-
62	Si₂H₂	disilyne	si2h2
63	CuCH₃	monomethyl copper	cuch3
64	C₂H₄	Ethylene	c2h4
65	C₂H₄^-	Ethylene anion	c2h4-
66	C₂H₄⁺	Ethylene cation	c2h4+
67	Si₂H₄	Disilene	si2h4
68	C₂H₆	Ethane	c2h6
69	C₂H₆⁺	ethane cation	c2h6+
70	LiP	Lithium monophosphide	lip
71	MgN	Magnesium Nitride	mgn
72	BN^-	boron nitride anion	bn-
73	GaAs	Gallium arsenide	gaas
74	BN⁺	boron nitride cation	bn+
75	TiN	Titanium mononitride	tin
76	SbN	Antimony nitride	sbn
77	HCN^-	Hydrogen cyanide anion	hcn-
78	HNC⁺	hydrogen isocyanide cation	hnc+
79	HCP⁺	Phosphaethyne cation	hcp+
80	LiNH₂	lithium amide	linh2
81	H₂NN	Isodiazene	h2nn
82	CH₂NH⁺	Methanimine cation	ch2nh+
83	CHNH₂	aminomethylene	chnh2
84	CHNH₂⁺	Aminocarbene cation	chnh2+
85	BH₂NH₂	Boranamine	bh2nh2
86	N₂H₄	Hydrazine	n2h4
87	N₂H₄⁺	hydrazine cation	n2h4+
88	CH₃NH₂	methyl amine	ch3nh2
89	CH₃NH₂⁺	methyl amine cation	ch3nh2+
90	SiH₃NH₂	Silane, amino	sih3nh2
91	BH₃PH₃	borane phosphine	bh3ph3
92	NH₃NH₃	Ammonia Dimer	nh3nh3
93	N₂H₇⁺	ammonia ammonium dimer	n2h7+
94	LiSe	Lithium monoselenide	lise
95	GaS	Gallium monosulfide	gas
96	BO⁺	boron monoxide cation	bo+
97	SiSe	Silicon Monoselenide	sise
98	SiSe⁺	Silicon Monoselenide cation	sise+
99	GeSe	Germanium monoselenide	gese
100	O₂^--	dioxygen dianion	o2--
101	TeO	Tellurium monoxide	teo
102	Te₂	Tellurium diatomic	te2
103	CaOH	Calcium monohydroxide	caoh
104	COH	Hydroxymethylidyne	coh
105	HNO^-	Nitrosyl hydride anion	hno-
106	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
107	SOH	Sulfur Hydroxide	soh
108	SOH⁺	Sulfur Monoxide, protonated	soh+
109	H₂CO	Formaldehyde	h2co
110	H₂CO⁺	formaldehyde cation	h2co+
111	H₂CSe	Selenoformaldehyde	h2cse
112	H₂OO	water oxide	h2oo
113	HOSH	hydrogen thioperoxide	hosh
114	H₂Se₂	hydrogen diselenide	h2se2
115	NH₂OH⁺	Hydroxylamine cation	nh2oh+
116	NH₂SH	Thiohydroxylamine	nh2sh
117	NH₃S	sulfidoazane	nh3s
118	CH₃OH	Methyl alcohol	ch3oh
119	CH₃OH^-	Methyl alcohol anion	ch3oh-
120	CH₃SH	Methanethiol	ch3sh
121	CH₃SH⁺	Methanethiol cation	ch3sh+
122	SiH₃OH	silanol	sih3oh
123	CH₃SeH	Methane selenol	ch3seh
124	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
125	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
126	H₂ONH₃	Water Ammonia Dimer	h2onh3
127	LiI	Lithium Iodide	lii
128	NaI	Sodium Iodide	nai
129	KI	Potassium Iodide	ki
130	ZnF^-	Zinc monofluoride anion	znf-
131	ZnF⁺	Zinc monofluoride cation	znf+
132	CaBr	Calcium monobromide	cabr
133	BF^-	Boron monofluoride anion	bf-
134	BF⁺	Boron monofluoride cation	bf+
135	AlBr	Aluminum monobromide	albr
136	AlI	Aluminum monoiodide	ali
137	GaBr	Gallium monobromide	gabr
138	CF⁺	carbon monofluoride cation	cf+
139	GeF	Germanium monofluoride	gef
140	GeCl⁺	Germanium monochloride cation	gecl+
141	SiBr⁺	Silicon monobromide cation	sibr+
142	NF^-	nitrogen monofluorine anion	nf-
143	NF⁺	nitrogen monofluoirde cation	nf+
144	PBr	Phosphorus monobromide	pbr
145	SbF	Antimony monofluoride	sbf
146	SbCl	Antimony monochloride	sbcl
147	FO^-	flourine oxide anion	fo-
148	FO⁺	fluorine monoxide cation	fo+
149	BrO⁺	Bromine monoxide cation	bro+
150	SBr	Sulfur monobromide radical	sbr
151	SBr⁺	Sulfur monobromide cation	sbr+
152	IO	Iodine monoxide	io
153	SeBr	Selenium monobromide	sebr
154	IF	Iodine monofluoride	if
155	ICl	Iodine monochloride	icl
156	IBr	Iodine monobromide	ibr
157	I₂	Iodine diatomic	i2
158	I₂⁺	Iodine diatomic cation	i2+
159	HSiF	fluorosilylene	hsif
160	HSiCl	Chlorosilylene	hsicl
161	HSiBr	monobromosilylene	hsibr
162	HOCl⁺	hypochlorous acid cation	hocl+
163	HOI	Hypoiodous acid	hoi
164	FHF	Hydrogen difluoride	fhf
165	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
166	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
167	CH₂F⁺	fluoromethyl cation	ch2f+
168	CH₂Cl⁺	chloromethyl cation	ch2cl+
169	NH₂Cl	chloramine	nh2cl
170	H₂F₂	Hydrogen fluoride dimer	h2f2
171	CH₃F⁺	methyl fluoride cation	ch3f+
172	CH₃Cl	Methyl chloride	ch3cl
173	CH₃Cl⁺	Methyl chloride cation	ch3cl+
174	CH₃Br	methyl bromide	ch3br
175	GeH₃F	monofluorogermane	geh3f
176	GeH₃Cl	monochlorogermane	geh3cl
177	CH₃I	methyl iodide	ch3i
178	SiH₃I	Silyl Iodide	sih3i
179	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
180	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
181	NH₄Cl	Ammonium chloride	nh4cl
182	LiNe⁺	Lithium Neon cation	line+
183	SiC₂	Silicon dicarbide	sic2
184	C₃H₄	cyclopropene	cprop
185	CH₃CCH	propyne	propyne
186	C₃H₆	Cyclopropane	c3h6
187	CH₂CHCH₃	Propene	propene
188	Si₃H₈	trisilane	si3h8
189	NaCN	Sodium Cyanide	nacn
190	CuCN	Copper cyanide	cucn
191	AlCN	Aluminum monocyanide	alcn
192	AlNC	Aluminum isocyanide	alnc
193	CNN	Diazocarbene	cnn
194	N₃^-	azide anion	n3-
195	HCNN	diazomethyl radical	hcnn
196	HN₃⁺	Hydrazoic acid cation	hn3+
197	CH₂N₂	diazirine	ch2n2
198	CH₂NN	diazomethane	ch2nn
199	HNNNH⁺	1,2-Triazadienium	n2h3+
200	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
201	CH₃CN	Acetonitrile	ch3cn
202	CH₃CN^-	acetonitrile anion	ch3cn-
203	CH₃CN⁺	Acetonitrile cation	ch3cn+
204	CHNCH₂	2H-Azirine	c157164
205	CHNHCH	1H-Azirine	chnhch
206	HCNCH₂⁺	2H-Azirine cation	hcnch2+
207	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
208	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
209	NHCHNH₂	aminomethanimine	cn2h4
210	C₂H₅N	Aziridine	c2h5n
211	NH₂BHNH₂	diaminoborane	nh2bhnh2
212	CH₃NHCH₃	Dimethylamine	ch3nhch3
213	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
214	Na₂S	Sodium sulfide	na2s
215	LiO₂	Lithium dioxide	lio2
216	NaO₂	Sodium superoxide	nao2
217	CO₂	Carbon dioxide	co2
218	CO₂^-	Carbon dioxide anion	co2-
219	CO₂⁺	Carbon dioxide cation	co2+
220	CS₂	Carbon disulfide	cs2
221	CS₂^-	Carbon disulfide anion	cs2-
222	CS₂⁺	Carbon disulfide cation	cs2+
223	SCSe	Carbon sulfide selenide	scse
224	SCTe	Carbon sulfide Telluride	scte
225	NSO	sulfinyl amidogen	NSO
226	SNO	Nitrogen oxide sulfide	sno
227	TeO₂	Tellurium Dioxide	teo2
228	CS₂H⁺	Carbon disulfide, protonated	cs2h+
229	HNCO	Isocyanic acid	hnco
230	HNCS	Isothiocyanic acid	hncs
231	HSCN	thiocyanic acid	hscn
232	HNNO	nitrosoazane	hnno
233	C₂H₂O	Oxirene	oxirene
234	CH₂CS	Thioketene	ch2cs
235	CH₂O₂	Dioxirane	diox
236	NaOCH₃	Sodium methoxide	naoch3
237	CH₃CO^-	Acetyl anion	ch3co-
238	CH₂NOH	formaldoxime	ch2noh
239	CHONH₂	formamide	formamide
240	CHSNH₂	thioformamide	chsnh2
241	NHCHSH	Methanimidothioic acid	nhchsh
242	CH₃OO⁺	methylperoxy cation	ch3oo+
243	C₂H₄O	Ethylene oxide	c2h4o
244	C₂H₄O⁺	ethylene oxide cation	c2h4o+
245	CH₃CHO	Acetaldehyde	ch3cho
246	CH₃CHO⁺	acetaldehyde cation	ch3cho+
247	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
248	CH₂CHSH	Ethenethiol	ch2chsh
249	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
250	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
251	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
252	HSCH₂SH	Methanedithiol	ch4s2
253	H₂OH₂CO	water formaldehyde dimer	h2oh2co
254	NH₂CH₂OH	aminomethanol	nh2ch2oh
255	CH₃CH₂OH	Ethanol	etoh
256	CH₃OCH₃	Dimethyl ether	meome
257	CH₃SCH₃	Dimethyl sulfide	mesme
258	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
259	CH₃OHH₂O	methanol water dimer	ch3ohh2o
260	H₂OCH₃OH	water methanol dimer	h2och3oh
261	ICN	Cyanogen iodide	icn
262	FBO	Boron monofluoride monoxide	fbo
263	BeBr₂	Beryllium bromide	bebr2
264	CaBr₂	Calcium dibromide	cabr2
265	OPCl	Phosphorus oxychloride	opcl
266	INO	Nitrosyl iodide	ino
267	FOO	Dioxygen monofluoride radical	foo
268	FOO⁺	Fluorine dioxide cation	foo+
269	BrOO	Bromine dioxide	broo
270	PF₂	Phosphorus difluoride	pf2
271	PF₂⁺	Phosphorus difluoride cation	pf2+
272	SeF₂	Selenium difluoride	sef2
273	SeCl₂	Selenium Dichloride	secl2
274	SBr₂	Sulfur dibromide	sbr2
275	SeBr₂	Selenium dibromide	sebr2
276	Br₃^-	tribromide anion	br3-
277	I₃^-	triiodide	i3-
278	SFCl	Sulfur chloride fluoride	sfcl
279	CHF₂⁺	difluoromethyl cation	chf2+
280	CHFCl	Chlorofluoromethyl radical	chfcl
281	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
282	CHCl₂⁺	dichloromethyl cation	chcl2+
283	CHBr₂	dibromomethyl radical	chbr2
284	NHF₂	difluoramine	nhf2
285	NHCl₂	dichloroamine	nhcl2
286	CH₂F₂	Methane, difluoro-	ch2f2
287	SiH₂F₂	difluorosilane	sih2f2
288	CH₂Cl₂	Methylene chloride	ch2cl2
289	CH₂BrF	Methane, bromofluoro-	ch2fbr
290	CH₂FI	fluoroiodomethane	ch2fi
291	CH₂Br₂	dibromomethane	ch2br2
292	CH₂ClI	chloroiodomethane	ch2cli
293	CH₂BrI	bromoiodomethane	ch2bri
294	CH₂I₂	Diiodomethane	ch2i2
295	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
296	CH₂CHF	Ethene, fluoro-	ch2chf
297	CH₂CHF⁺	fluoroethene cation	ch2chf+
298	C₂H₃Cl	Ethene, chloro-	ch2chcl
299	C₂H₃I	Vinyl iodide	c2h3i
300	CH₂FOH	fluoromethanol	ch2foh
301	C₂H₅F	fluoroethane	c2h5f
302	CH₃CH₂Cl	Ethyl chloride	c2h5cl
303	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
304	C₂H₅Br	Ethyl bromide	etbr
305	C₂H₅I	Ethyl iodide	c2h5i
306	XeF₂	Xenon difluoride	xef2
307	C₄H₄	Tetrahedrane	c4h4
308	CH₂CHCHCH₂	1,3-Butadiene	c106990
309	CHCCH₂CH₃	1-Butyne	c107006
310	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
311	B(CH₃)₃	trimethylborane	bme3
312	Al(CH₃)₃	trimethyl aluminum	tma
313	CH₃CH(CH₃)CH₃	Isobutane	isobutane
314	SiH(CH₃)₃	trimethylsilane	trimsi
315	H₂CNCN	cyanamide, methylene	ch2ncn
316	HNCCNH	Ethenediimine	hnccnh
317	C₃H₃N	acrylonitrile	ch2chcn
318	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
319	C₂H₅CN	ethyl cyanide	c2h5cn
320	CH₅N₃	Guanidine	guanidine
321	C₄H₆	Bicyclo[1.1.0]butane	c157335
322	H₂NCHCHNH₂	diaminoethylene	dae
323	C₃H₇N	Azetidine	azet
324	C₄H₈	cyclobutane	cbutane
325	C₂H₈N₂	Ethylenediamine	ethdiam
326	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
327	N(CH₃)₃	Trimethylamine	trimeam
328	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
329	N(SiH₃)₃	trisilylamine	tsa
330	As(CH₃)₃	trimethyl arsine	tmas
331	Li₂O₂	dilithium dioxide	li2o2
332	Na₂O₂	disodium dioxide	na2o2
333	K₂O₂	dipotassium dioxide	k2o2
334	CO₃	Carbon trioxide	co3
335	CS₃^--	Carbonotrithioate	cs3--
336	SO₃^--	Sulfate dianion	so3--
337	S₄	Sulfur tetramer	s4
338	TeO₃	Tellurium trioxide	teo3
339	HCO₃^-	bicarbonate anion	hco3-
340	C₂H₂CO	cyclopropenone	c2h2co
341	C₃H₂O	Propadienal	c3h2o
342	HCCCHO	2-propynal	hcccho
343	C₂H₂O₂	Ethanedial	c2h2o2
344	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
345	H₂CS₃	thiocarbonic acid	h2cs3
346	C₂H₃NO	Nitrosoethylene	c2h3no
347	CH₃NCO	methylisocyante	ch3nco
348	HOCH₂CN	cyanomethanol	hoch2cn
349	CH₃COO^-	acetate anion	ch3coo-
350	CH₃NO₂	Methane, nitro-	ch3no2
351	H₃AlO₃	Aluminum hydroxide	h3alo3
352	C₃H₄O	2-Propyn-1-ol	c107197
353	CH₂CHCHO	Acrolein	c3h4o
354	NH₂CONH₂	Urea	urea
355	NH₂CONH₂⁺	Urea cation	urea+
356	NH₂CSNH₂	Thiourea	thiourea
357	CH₃COOH	Acetic acid	ch3cooh
358	CH₃OCHO	methyl formate	ch3ocho
359	CHOCH₂OH	hydroxy acetaldehyde	haa
360	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
361	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
362	HCOOHH₂O	Formic acid water dimer	hcoohh2o
363	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
364	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
365	CH₃C(OH)=NH	Ethaninidic acid	eia
366	CH₃CHNOH	Acetaldoxime	acetaldoxime
367	CH₃CONH₂	Acetamide	acetamide
368	HCONHCH₃	N-methylformamide	nmfa
369	CH₃CSNH₂	Ethanethioamide	ch3csnh2
370	C₃H₆O	2-Propen-1-ol	c107186
371	C₃H₆O	Propylene oxide	prox
372	CH₃CH₂CHO	Propanal	propanal
373	CH₃COCH₃	Acetone	acetone
374	CH₃COCH₃^-	acetone anion	ch3coch3-
375	C₃H₆S	Thietane	thietane
376	C₂H₆O₂	1,2-Ethanediol	ethdiol
377	CH₃SOCH₃	Dimethyl sulfoxide	dmso
378	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
379	HOCH₂CH₂NH₂	monoethanolamine	mea
380	C₃H₇OH	1-Propanol	proh
381	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
382	C₃H₇SH	1-Propanethiol	prsh
383	CH₃CHSHCH₃	2-Propanethiol	isoprsh
384	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
385	Li₂F₂	Lithium fluoride dimer	li2f2
386	Na₂F₂	Sodium Fluoride Dimer	na2f2
387	CF₂O	Carbonic difluoride	f2co
388	CF₂O⁺	Carbonic difluoride cation	f2co+
389	COFCl	Carbonic chloride fluoride	cofcl
390	CCl₂O	Phosgene	cl2co
391	BClF₂	Chlorodifluoroborane	bclf2
392	BCl₃⁺	Boron Trichloride cation	bcl3+
393	AlBr₃	Aluminum Bromide	albr3
394	ClO₃	Chlorine trioxide	clo3
395	BrO₃^-	Bromate anion	bro3-
396	CF₂Cl	difluorochloromethyl radical	cf2cl
397	CFCl₂	dichlorofluoromethyl radical	cfcl2
398	CBr₃	tribromomethyl radical	cbr3
399	SSCl₂	Thiothionyl chloride	sscl2
400	SbF₃	Antimony Trifluoride	sbf3
401	SbCl₃	Antimony Trichloride	sbcl3
402	AsBr₃	Arsenic tribromide	asbr3
403	NI₃	Nitrogen triiodide	ni3
404	PI₃	Phosphorus triiodide	pi3
405	IF₃	iodone trifluoride	if3
406	CHF₃	Methane, trifluoro-	chf3
407	CHF₂Cl	difluorochloromethane	chf2cl
408	SiHF₃	trifluorosilane	sihf3
409	CHFCl₂	fluorodichloromethane	chfcl2
410	CHCl₃	Chloroform	chcl3
411	CHF₂I	difluoroiodomethane	chf2i
412	CHBr₂F	dibromofluoromethane	chbr2f
413	CHFClI	fluorochloroiodomethane	chfcli
414	CHCl₂I	dichloroiodomethane	chcl2i
415	CHClBr₂	Methane, dibromochloro-	chclbr2
416	CHBr₃	bromoform	chbr3
417	CHI₃	Iodoform	chi3
418	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
419	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
420	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
421	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
422	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
423	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
424	CH₂ClCHO	chloroacetaldehyde	ch2clcho
425	CH₃COCl	Acetyl Chloride	ch3cocl
426	C₂H₄F₂	1,2-difluoroethane	c2h4f2
427	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
428	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
429	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
430	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
431	CH₂CFCH₃	2-fluoropropene	2fpro
432	CH₂CHCH₂F	Allyl Fluoride	allylf
433	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
434	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
435	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
436	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
437	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
438	CH₃CH₂CH₂Br	n-propyl bromide	prbr
439	CH₃CHBrCH₃	i-propyl bromide	iprbr
440	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
441	C₅H₄	pentatetraene	ptrene
442	C₅H₅^-	cylopentadienyl anion	c5h5-
443	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
444	C₅H₇	1,3-pentadienyl radical	pdyl
445	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
446	C₅H₈	Bicyclo[1.1.1]pentane	bcp
447	C₅H₈	Cyclopentene	c142290
448	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
449	C₅H₁₀	Cyclopentane	c287923
450	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
451	C₅H₁₂	Butane, 2-methyl-	buta2
452	C₅H₁₂	Pentane	pentane
453	Si(CH₃)₄	tetramethylsilane	tms
454	C₃H₂N₂	Malononitrile	c3h2n2
455	CH₂N₄	1H-Tetrazole	1htz
456	C₂H₃N₃	1H-1,2,4-Triazole	c288880
457	C₃H₄N₂	1H-Imidazole	1himidaz
458	C₃H₄N₂	1H-Pyrazole	1hpyraz
459	C₄H₅N	2H-pyrrole	pyrrole2
460	C₄H₅N	3H-pyrrole	pyrrole3
461	C₄H₅N	Pyrrole	pyrrole
462	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
463	C₃H₆N₂	3-Aminopropionitrile	c151188
464	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
465	CH₃CH₂CH₂CN	Butanenitrile	c109740
466	C₅H₈	Bicyclo[2.1.0]pentane	c185944
467	C₅H₈	Spiropentane	c157404
468	C₄H₉N	Pyrrolidine	pyrrolidine
469	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
470	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
471	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
472	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
473	NH(C₂H₅)₂	diethylamine	dea
474	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
475	B₂O₃	diboron trioxide	b2o3
476	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
477	CHOCOOH	oxo acetic acid	oaa
478	CHOOCHO	diformyl ether	choocho
479	C₃H₃NO	Isoxazole	isox
480	C₃H₃NO	Oxazole	oxazole
481	C₃H₃NS	Thiazole	thiazole
482	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
483	C₄H₄O	Furan	furan
484	C₄H₄O⁺	Furan cation	furan+
485	C₄H₄S	Thiophene	furans
486	C₄H₄Se	selenophene	c4h4se
487	C₃H₄O₂	β–Propiolactone	beta
488	C₃H₄O₂	2-Propenoic acid	propenoic2
489	C₃H₄O₂	Methyl glyoxal	megly
490	C₂H₄O₃	trioxolane124	triox
491	HOCH₂COOH	Hydroxyacetic acid	hac
492	CH₂CHCONH₂	Acrylamide	c79061
493	CH₅N₃S	Hydrazinecarbothioamide	c79196
494	H₂NCH₂COOH	Glycine	glycine
495	CH₂CHOCHCH₂	Vinyl ether	vinylether
496	CH₃CH₂COOH	Propanoic Acid	propanoic
497	CH₃COOCH₃	methyl acetate	aame
498	HCOOC₂H₅	Ethyl formate	faee
499	C₃H₇NO	dimethylformamide	dmf
500	C₃H₇NO	Propanamide	propanam
501	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
502	C₄H₈O	Furan, tetrahydro-	thf
503	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
504	CH₃COCH₂CH₃	2-Butanone	buta2one
505	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
506	CHOCH₂CH₂CH₃	Butanal	butanal
507	C₃H₈O₂	Methane, dimethoxy-	c109875
508	C₃H₈O₂	Propylene glycol	c57556
509	C₃H₈S₂	1,3-Propanedithiol	c109808
510	C₄H₁₀O	1-Butanol	butanol1
511	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
512	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
513	C₄H₁₀O	Ethoxy ethane	etoet
514	C₄H₁₀O⁺	1-Butanol cation	butanol1+
515	C₂H₅SC₂H₅	Diethyl sulfide	etset
516	C₄H₉SH	1-Butanethiol	bush
517	TiCl₄	Titanium tetrachloride	ticl4
518	CF₄	Carbon tetrafluoride	cf4
519	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
520	CF₂Cl₂	difluorodichloromethane	cf2cl2
521	CFCl₃	Trichloromonofluoromethane	cfcl3
522	CCl₄	Carbon tetrachloride	ccl4
523	CCl₄⁺	Carbon tetrachloride cation	ccl4+
524	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
525	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
526	CF₃I	trifluoroiodomethane	cf3i
527	CBrCl₃	Methane, bromotrichloro-	cbrcl3
528	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
529	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
530	CCl₃I	trichloroiodomethane	ccl3i
531	CFBr₃	fluorotribromomethane	cfbr3
532	CFClBrI	fluorochlorobromoiodomethane	cfclbri
533	CF₂I₂	difluorodiiodomethane	cf2i2
534	CCl₂I₂	dichlorodiiodomethane	ccl2i2
535	CBr₃I	tribromoiododmethane	cbr3i
536	GeBr₄	Germanium tetrabromide	gebr4
537	CI₄	tetraiodomethane	ci4
538	SiI₄	silicon tetraiodide	sii4
539	SeF₄	Selenium tetrafluoride	sef4
540	SCl₄	Sulfur tetrachloride	scl4
541	C₂HF₃	Trifluoroethylene	c2hf3
542	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
543	CHClCCl₂	Trichloroethylene	chclccl2
544	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
545	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
546	CHClCCHCl	1,3-dichloroallene	chclcchcl
547	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
548	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
549	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
550	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
551	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
552	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
553	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
554	SiCl₃CH₃	methyltrichlorosilane	sicl3ch3
555	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
556	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
557	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
558	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
559	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
560	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
561	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
562	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
563	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
564	C₄H₉F	1-fluorobutane	butaf1
565	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
566	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
567	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
568	XeF₄	Xenon tetrafluoride	xef4
569	C₂H₂N₂O	Furazan	furazan
570	C₆H₆	Prismane	prismane
571	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
572	C₆H₆	Benzene	benzene
573	C₆H₆	Dewar Benzene	dewar
574	C₆H₆⁺	Benzene cation	c6h6+
575	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
576	C₆H₁₀	cyclohexene	cyclohexene
577	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
578	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
579	C₆H₁₂	3-methylenepentane	c760214
580	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
581	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
582	C₆H₁₂	Cyclohexane	cyclohexane
583	C₆H₁₂	Cyclopentane, methyl-	c96377
584	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
585	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
586	C₆H₁₄	Hexane	hexane
587	C₆H₁₄	Pentane, 2-methyl-	penta2
588	C₆H₁₄	Pentane, 3-methyl-	penta3
589	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
590	C₂H₂N₄	sym-tetrazine	ttz
591	C₃H₃N₃	1,3,5-Triazine	triazine135
592	C₄H₄N₂	1,3-Diazine	diazine13
593	C₄H₄N₂	Pyrazine	pyrazine
594	C₄H₄N₂	Pyridazine	pyridazine
595	C₄H₄N₂	Succinonitrile	c110612
596	C₅H₅N	E-2,4-pentadienenitrile	bdcn
597	C₅H₅N	Pyridine	pyridine
598	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
599	C₅H₉N	Pentanenitrile	c110598
600	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
601	C₅H₁₁N	Piperidine	piper
602	Li₂CO₃	Lithium Carbonate	li2co3
603	C₃H₂O₃	vinylene carbonate	vica
604	C₂H₂O₄	Oxalic Acid	oxalic
605	C₄H₄O₂	2(5H)-Furanone	furanone
606	C₂H₄N₂S₂	Ethanedithioamide	c79403
607	C₂H₄CO₃	Ethylene carbonate	etco3
608	C₄H₆O₂	γ–Butyrolactone	c96480
609	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
610	C₄H₆O₂	Crotonic Acid	crot
611	C₃H₆O₃	1,3,5-Trioxane	trioxane
612	C₃H₆S₃	1,3,5-Trithiane	c3h6s3
613	C₄H₇NO	Methacrylamide	c79390
614	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
615	CH₃CH(NH₂)COOH	Alanine	alanine
616	CH₃NHCH₂COOH	Sarcosine	sarcosine
617	NH₂CH₂CH₂COOH	β–alanine	betaalanine
618	NH₂COOC₂H₅	Urethane	urethane
619	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
620	C₅H₈O	Cyclopentanone	c120923
621	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	c96311
622	C₄H₈O₂	1,4-Dioxane	dioxan14
623	C₃H₈O₃	1,2,3-Propanetriol	glycerin
624	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
625	C₅H₁₀O	2-methylbutyraldehyde	2meba
626	C₅H₁₀O	2-Pentanone	mpk
627	C₅H₁₀O	3-Pentanone	dek
628	C₅H₁₀O	Cyclopentanol	c96413
629	C₅H₁₀O	Pentanal	pal
630	C₄H₁₀O₂	1,3-Butanediol	budiol13
631	C₄H₁₀O₂	1,4-Butanediol	budiol14
632	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
633	C₄H₁₀OS	Diethyl sulfoxide	c70291
634	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
635	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
636	C₅H₁₂O	1-Pentanol	pentanol1
637	C₅H₁₂S	1-Pentanethiol	c110667
638	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
639	C₄F₂	difluorobutadiyne	c4f2
640	ClCOClCO	Oxalyl chloride	oxcl
641	CF₃CN	Acetonitrile, trifluoro-	cf3cn
642	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
643	C₂F₄	Tetrafluoroethylene	c2f4
644	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
645	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
646	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
647	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
648	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
649	C₂FCl₃	fluorotrichloroethene	c2fcl3
650	C₂Cl₄	Tetrachloroethylene	c2cl4
651	C₂Br₄	tetrabromoethene	c2br4
652	CF₃OF	Trifluoromethylhypofluorite	cf3of
653	SiF₅^-	silicon pentafluoride anion	sif5-
654	SbCl₅	Antimony pentachloride	sbcl5
655	IF₅	pentafluoroiodine	if5
656	CF₃CHO	trifluoroacetaldehyde	cf3cho
657	CCl₃CHO	trichloroacetaldehyde	ccl3cho
658	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	chf2chf2
659	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
660	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
661	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
662	CF₃COOH	trifluoroacetic acid	cf3cooh
663	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
664	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
665	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
666	C₆H₅CH₃	toluene	toluene
667	C₇H₈	cycloheptatriene	cht
668	C₇H₈	Norbornadiene	norbor
669	C₇H₈	Quadricyclane	qucy
670	C₇H₁₂	Norbornane	nor
671	C₇H₁₄	cycloheptane	c7h14
672	C₇H₁₆	heptane	heptane
673	CH(CN)₃	tricyanomethane	mecn3
674	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
675	C₆H₇N	2-Methylpyridine	mp
676	C₆H₅NH₂	aniline	aniline
677	C₆H₁₃N	2-Methylpiperidine	pip2m
678	C₆H₁₃N	cyclohexanamine	cham
679	C₆H₁₅N	triethylamine	tea
680	N₂O₅	Dinitrogen pentoxide	n2o5
681	C₄H₂O₃	Maleic Anhydride	malan
682	C₆H₅O	phenoxy radical	phenoxy
683	C₅H₅NO	2-Pyridinol	c109104
684	C₅H₅NO	3-Pyridinol	c109002
685	C₆H₅OH	phenol	phenol
686	C₆H₅SH	Benzenethiol	phsh
687	HO₂CCHNH₂CH₂OH	Serine	serine
688	C₅H₈O₂	Acetylacetone	acac
689	C₄H₈O₂S	Sulfolane	sulfolane
690	CH(C₂H₃)₃	trivinyl methane	tvm
691	C₆H₁₀O	cyclohexanone	chexo
692	C₆H₁₂O	hexanal	c6h12o
693	C₃H₇OC₃H₇	di-n-propyl ether	propr
694	F₂CCCF₂	tetrafluoroallene	pfa
695	CF₃COF	trifluoroacetyl fluoride	cf3cof
696	CF₃COCl	trifluoroacetyl chloride	cf3cocl
697	CF₃CHF₂	pentafluoroethane	cf3chf2
698	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
699	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
700	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
701	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
702	C₆H₅Cl	chlorobenzene	bzcl
703	C₆H₅Br	bromobenzene	bzbr
704	C₈H₆	Pentalene	pentalene
705	C₆H₅CHCH₂	Styrene	styrene
706	C₈H₈	cubane	cubane
707	C₆H₅CH₂CH₃	Ethylbenzene	etbz
708	CH₃C₆H₄CH₃	meta-xylene	mxylene
709	CH₃C₆H₄CH₃	paraxylene	pxylene
710	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
711	C₈H₁₈	Octane	c8h18
712	C₆H₅CN	phenyl cyanide	phcn
713	C₆H₁₂N₂	Triethylenediamine	ted
714	C₄O₄^--	squarate dianion	c4o4--
715	C₆H₄O₂	parabenzoquinone	pbq
716	C₄H₄N₂O₂	Uracil	uracil
717	C₆H₅CHO	benzaldehyde	benzal
718	C₆H₅OCH₃	Anisole	anisole
719	C₅H₉NO₂	Proline	proline
720	C₆H₁₂O₂	Hexanoic acid	hexa
721	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
722	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
723	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
724	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
725	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
726	C₂F₆	hexafluoroethane	c2f6
727	C₂Cl₆	hexachloroethane	c2cl6
728	IF₇	Iodine heptafluoride	if7
729	C₆H₄F₂	metadifluorobenzene	mdfb
730	C₆H₄F₂	orthodifluorobenzene	odfb
731	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
732	C₉H₈	Indene	indene
733	C₉H₁₂	n-propyl benzene	prbz
734	C₉H₂₀	Nonane	nonane
735	C₅H₄N₄	purine	purine
736	C₈H₇N	Indole	indole
737	C₃H₃N₃O₃	cyanuric acid	cyanuric
738	C₆H₅NO₂	Nitrobenzene	c6h5no2
739	C₆H₅COOH	benzoic acid	benzo
740	CH₃COC₆H₅	acetophenone	acph
741	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
742	C₁₀H₈	Azulene	azu
743	C₁₀H₈	naphthalene	naph
744	C₁₀H₁₀	bullvalene	bullv
745	C₁₀H₁₆	adamantane	adamantane
746	C₆N₄^-	tetracyanoethylene anion	tcne-
747	C₁₀H₂₂	Decane	decane
748	C₃F₈	perfluoropropane	c3f8
749	Fe(CO)₅	Iron pentacarbonyl	ipc
750	Fe(C₅H₅)₂	ferrocene	fecp2
751	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
752	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
753	C₁₂H₈	Acenaphthylene	acenaph
754	C₁₂H₈	biphenylene	biph
755	C₁₂H₁₀	biphenyl	biphenyl
756	C₁₂H₁₀	Heptalene	heptalene
757	C₆H₁₂O₆	Inositol	inositol
758	C₆F₆	hexafluorobenzene	c6f6
759	C₁₃H₁₀	Fluorene	fluorene
760	C₁₄H₁₀	Anthracene	anth
761	C₁₄H₁₀	Phenanthrene	phenanthrene
762	C₁₂H₁₀N₂	azobenzene	azobenzene
763	C₁₆H₁₀	Pyrene	pyrene
764	C₁₈H₁₂	Tetracene	tetracene
765	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