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

List of which calculations are completed at M06-2X /3-21G*

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	D^-	Deuterium atom anion	²S	K_h
3	D⁺	Deuterium atom cation		K_h
4	H	Hydrogen atom	¹S	K_h
5	H^-	Hydrogen atom anion	²S	K_h
6	H⁺	Hydrogen atom cation		K_h
7	D₂	Deuterium diatomic	¹Σ_g	D_∞h
8	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
9	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
10	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
11	HD	Deuterium hydride	¹Σ_g	D_∞h
12	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
13	He	Helium atom	¹S	K_h
14	He	Helium atom
15	He^-	Helium atom anion	²S	K_h
16	He⁺	Helium atom cation	²S	K_h
17	HeH	Helium hydride	²Σ	C_∞v
18	HeH⁺	Helium hydride cation	¹Σ	C_∞v
19	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
20	Li	Lithium atom	²S	K_h
21	Li^-	Lithium atom anion	¹S	K_h
22	Li⁺	Lithium atom cation	¹S	K_h
23	Na	Sodium atom	²S	K_h
24	Na^-	Sodium atom anion	¹S	K_h
25	Na⁺	Sodium atom cation	¹S	K_h
26	K	Potassium atom	²S	K_h
27	K^-	Potassium atom anion	¹S	K_h
28	K⁺	Potassium atom cation	¹S	K_h
29	Cu	Copper atom	²S	K_h
30	Cu^-	Copper atom anion	¹S	K_h
31	Cu⁺	Copper atom cation	¹S	K_h
32	LiH	Lithium Hydride	¹Σ	C_∞v
33	LiH^-	lithium hydride anion	²Σ	C_∞v
34	LiH⁺	lithium hydride cation	²Σ	C_∞v
35	NaH	sodium hydride	¹Σ	C_∞v
36	NaH^-	sodium hydride anion	²Σ	C_∞v
37	NaH⁺	sodium hydride cation	²Σ	C_∞v
38	KH	Potassium hydride	¹Σ	C_∞v
39	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
40	CuH	Copper monohydride	¹Σ	C_∞v
41	Be	Beryllium atom	¹S	K_h
42	Be^-	Beryllium atom anion	²P	K_h
43	Be⁺	Beryllium atom cation	²S	K_h
44	Mg	Magnesium atom	¹S	K_h
45	Mg^-	Magnesium atom anion	²P	K_h
46	Mg⁺	Magnesium atom cation	²S	K_h
47	Ca	Calcium atom	¹S	K_h
48	Ca^-	Calcium atom anion	²D	K_h
49	Ca⁺	Calcium atom cation	²S	K_h
50	Zn	Zinc atom	¹S	K_h
51	Zn^-	Zinc atom anion	²P	K_h
52	Zn⁺	Zinc atom cation	²S	K_h
53	BeH	beryllium monohydride	²Σ	C_∞v
54	BeH^-	berylium monohydride anion	¹Σ	C_∞v
55	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
56	MgH	magnesium monohydride	²Σ	C_∞v
57	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
58	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
59	CaH	Calcium monohydride	²Σ	C_∞v
60	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
61	TiH	Titanium monohydride	⁴Φ	C_∞v
62	ZnH	Zinc monohydride	²Σ	C_∞v
63	ZnH⁺	Zinc, protonated
64	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
65	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
66	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
67	BeH₂⁺	Beryllium dihydride cation
68	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
69	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
70	CaH₂	Calcium Hydride	¹A₁	C_2v
71	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
72	ZnH₂	Zinc hydride	¹A₁	C_2v
73	B	Boron atom	²P	K_h
74	B	Boron atom	⁴P	K_h
75	B^-	Boron atom anion	³P	K_h
76	B^-	Boron atom anion	¹D	K_h
77	B⁺	Boron atom cation	¹S	K_h
78	Al	Aluminum atom	²P	K_h
79	Al^-	Aluminum atom anion	³P	K_h
80	Al^-	Aluminum atom anion	¹D	K_h
81	Al⁺	Aluminum atom cation	¹S	K_h
82	Sc	Scandium atom	²D	K_h
83	Sc	Scandium atom	⁴F	K_h
84	Sc⁺	Scandium cation	³D	K_h
85	Ga	Gallium atom	²P
86	Ga^-	Gallium atom anion	³P	O_h
87	Ga⁺	Gallium atom cation	¹S
88	BH	Boron monohydride	¹Σ	C_∞v
89	BH	Boron monohydride	³Π	C_∞v
90	BH^-	boron monohydride anion	²Π	C_∞v
91	BH^-	boron monohydride anion	⁴Σ	C_∞v
92	BH⁺	boron monohydride cation	²Σ	C_∞v
93	AlH	aluminum monohydride	¹Σ	C_∞v
94	AlH^-	aluminum monohydride anion	²Π	C_∞v
95	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
96	ScH	Scandium monohydride	¹Σ	C_∞v
97	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
98	GaH	Gallium monohydride	¹Σ	C_∞v
99	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
100	BH₂	boron dihydride	²A₁	C_2v
101	BH₂^-	boron dihydride anion	³B₁	C_2v
102	BH₂^-	boron dihydride anion	¹A₁	C_2v
103	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
104	AlH₂	aluminum dihydride	²A₁	C_2v
105	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
106	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
107	BH₃	boron trihydride	¹A₁^'	D_3h
108	BH₃^-	boron trihydride anion	²A₂^"	D_3h
109	BH₃^-	boron trihydride anion	²A₁	C_3v
110	BH₃⁺	boron trihydride cation	²E^'	D_3h
111	BH₃⁺	boron trihydride cation	²B₂	C_2v
112	BH₃⁺	boron trihydride cation		C_2v
113	AlH₃	aluminum trihydride	¹A₁^'	D_3h
114	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
115	AlH₃^-	aluminum trihydride anion		C_3v
116	AlH₃⁺	aluminum trihydride cation	²E	D_3h
117	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
118	ScH₃	Scandium trihydride	¹A₁^'	D_3h
119	ScH₃	Scandium trihydride	¹A₁	C_3v
120	GaH₃	Gallium trihydride	¹A₁^'	D_3h
121	BH₄	borohydride	²B₂	C_2v
122	BH₄^-	borohydride anion	¹A₁	T_d
123	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
124	C	Carbon atom	³P₀	K_h
125	C	Carbon atom	³P₁	K_h
126	C^-	Carbon atom anion	⁴S	K_h
127	C^-	Carbon atom anion	²D	K_h
128	C⁺	Carbon atom cation	²P	K_h
129	Si	Silicon atom	³P	K_h
130	Si	Silicon atom	¹S	K_h
131	Si^-	Silicon atom anion	⁴S	K_h
132	Si⁺	Silicon atom cation	²P	K_h
133	Ti	Titanium atom	³F	K_h
134	Ti^-	Titanium atom anion	⁴F	K_h
135	Ti⁺	Titanium atom cation	²D	K_h
136	Ge	Germanium atom	³P	K_h
137	Ge^-	Germanium anion	⁴S	K_h
138	Ge⁺	Germanium cation	²P	K_h
139	Sn	Tin atom
140	Sn⁺	Tin cation
141	CH	Methylidyne	²Π_1/2	C_∞v
142	CH	Methylidyne	⁴Σ^-	C_∞v
143	CH^-	methylidyne anion	³Σ	C_∞v
144	CH⁺	Methylidyne cation	¹Σ	C_∞v
145	SiH	Silylidyne	²Π	C_∞v
146	SiH^-	silicon monohydride anion	³Σ	C_∞v
147	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
148	GeH	germylidene	²Π	C_∞v
149	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
150	CH₂	Methylene	³B₁	C_2v
151	CH₂	Methylene	³Σ_G	D_∞h
152	CH₂	Methylene	¹A₁	C_2v
153	CH₂^-	methylene anion	²B₁	C_2v
154	CH₂⁺	methylene cation	²A₁	C_2v
155	CH₂⁺	methylene cation	²Π	D_∞h
156	SiH₂	silicon dihydride	¹A₁	C_2v
157	SiH₂	silicon dihydride	³B₁	C_2v
158	SiH₂^-	silicon dihydride anion	²B₁	C_2v
159	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
160	GeH₂	germylene	¹A₁	C_2v
161	GeH₂^-	germylene anion	²B₁	C_2v
162	CH₃	Methyl radical	²A₁	D_3h
163	CH₃^-	methyl anion	¹A₁	C_3v
164	CH₃⁺	methyl cation	¹A₁^'	D_3h
165	SiH₃	Silyl radical	²A₁	C_3v
166	SiH₃^-	Silyl anion	¹A₁	C_3v
167	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
168	GeH₃	Germyl radical	²A₁	C_3v
169	GeH₃⁺	germyl cation	¹A₁^'	D_3h
170	CD₄	methane-d4	¹A₁	T_d
171	CH₂D₂	methane-d2	¹A₁	C_2v
172	CH₃D	methane-d	¹A₁	C_3v
173	CH₄	Methane	¹A₁	T_d
174	CH₄^-	Methane anion	²A₁	T_d
175	CH₄^-	Methane anion	²A₁	C_3v
176	CH₄⁺	Methane cation	²B₁	C_2v
177	CH₄⁺	Methane cation	²T₂	T_d
178	CH₄⁺	Methane cation	²B₂	D_2d
179	CHD₃	methane-d3	¹A₁	C_3v
180	SiH₂D₂	silane-d2
181	SiH₄	Silane	¹A₁	T_d
182	SiH₄⁺	Silane cation	²B₁	C_2v
183	GeH₄	Germane	¹A₁	T_d
184	SnH₄	Stannane
185	SiH₅⁺	Silane, protonated
186	N	Nitrogen atom	⁴S	K_h
187	N	Nitrogen atom	²D	K_h
188	N^-	Nitrogen atom anion	³S	K_h
189	N⁺	Nitrogen atom cation	³P	K_h
190	P	Phosphorus atom	⁴S	K_h
191	P^-	Phosphorus atom anion	³P	K_h
192	P⁺	Phosphorus atom cation	³P	K_h
193	V	Vanadium atom	⁴F	K_h
194	V⁺	Vanadium atom cation	⁵D	K_h
195	As	Arsenic atomic	⁴S	K_h
196	As^-	Arsenic anion	³P	K_h
197	As⁺	Arsenic cation	³P	K_h
198	Sb	Antimony atom
199	NH	Imidogen	³Σ^-	C_∞v
200	NH	Imidogen	¹Σ⁺	C_∞v
201	NH^-	Imidogen anion	²Π	C_∞v
202	NH⁺	imidogen cation	²Π	C_∞v
203	PH	phosphorus monohydride	³Σ^-	C_∞v
204	PH	phosphorus monohydride	¹Δ	C_∞v
205	PH	phosphorus monohydride	¹Σ⁺	C_∞v
206	PH^-	phosphorus monohydride anion	²Π	C_∞v
207	PH⁺	phosphorus monohydride cation	²Π	C_∞v
208	AsH	Arsenic monohydride	³Σ	C_∞v
209	AsH	Arsenic monohydride	¹Σ	C_∞v
210	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
211	SbH	Antimony monohydride
212	ND₂	Amidogen-d2	²B₁	C_2v
213	NH₂	Amino radical	²B₁	C_2v
214	NH₂^-	amino anion	¹A₁	C_2v
215	NH₂⁺	Amino cation	³B₁	C_2v
216	NH₂⁺	Amino cation	¹A₁	C_2v
217	PH₂	Phosphino radical	²B₁	C_2v
218	PH₂^-	Phosphino anion	¹A₁	C_2v
219	PH₂⁺	Phosphino cation	¹A₁	C_2v
220	AsH₂	Arsenic dihydride	²A₁	C_2v
221	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
222	ND₃	Ammonia-d3	¹A₁	C_3v
223	NH₃	Ammonia	¹A₁	C_3v
224	NH₃^-	Ammonia anion	²A₁	C_3v
225	NH₃⁺	ammonia cation	²A₂^"	D_3h
226	PH₃	Phosphine	¹A₁	C_3v
227	PH₃⁺	Phosphine cation	²A₁	C_3v
228	AsH₃	Arsine	¹A₁	C_3v
229	AsH₃⁺	Arsine cation	²A₁	C_3v
230	SbH₃	Stibine
231	AsH₄⁺	Arsonium
232	NH₄	Ammonium radical
233	NH₄⁺	ammonium cation	¹A₁	T_d
234	PH₄	Phosphoranyl radical
235	PH₄⁺	phosphonium cation
236	O	Oxygen atom	³S	K_h
237	O^-	Oxygen atom anion	²P	K_h
238	O⁺	Oxygen atom cation	⁴S	K_h
239	S	Sulfur atom	³P	K_h
240	S	Sulfur atom
241	S^-	Sulfur atom anion	²P	K_h
242	S⁺	Sulfur atom cation	⁴S	K_h
243	Se	Selenium atom	³P	K_h
244	Se^-	Selenium atom anion	²P	K_h
245	Se⁺	Selenium atom cation	⁴S	K_h
246	Te	Tellurium atom
247	Te⁺	Tellurium atom cation
248	DO	Hydroxyl-d	²Π	C_∞v
249	OH	Hydroxyl radical	²Π	C_∞v
250	OH^-	hydroxide anion	¹Σ	C_∞v
251	OH⁺	hydoxyl cation	³Σ	C_∞v
252	OH⁺	hydoxyl cation	³Π	C_∞v
253	OH⁺	hydoxyl cation	¹Σ	C_∞v
254	DS	Mercapto-d	²Π	C_∞v
255	HS	Mercapto radical	²Π	C_∞v
256	HS^-	mercapto anion	¹Σ	C_∞v
257	HS⁺	sulfur monohydride cation	³Σ	C_∞v
258	HS⁺	sulfur monohydride cation	¹Π	C_∞v
259	CrH	Chromium hydride	⁶Σ	C_∞v
260	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
261	HSe	Selenium monohydride	²Π	C_∞v
262	HSe^-	selenium monohydride anion	¹Σ	C_∞v
263	HSe⁺	selenium monohydride cation	³Σ	C_∞v
264	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
265	TeH	Telluryl radical
266	D₂O	Deuterium oxide	¹A₁	C_2v
267	H₂O	Water	¹A₁	C_2v
268	H₂O^-	water anion	²A₁	C_2v
269	H₂O^-	water anion	²A^'	C_s
270	H₂O⁺	water cation	²B₁	C_2v
271	HDO	Water-d1	¹A₁	C_2v
272	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
273	H₂S	Hydrogen sulfide	¹A₁	C_2v
274	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
275	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
276	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
277	H₂Se	Hydrogen selenide	¹A₁	C_2v
278	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
279	H₂Te	Hydrogen Telluride
280	H₃O⁺	hydronium cation	¹A₁	C_3v
281	H₃S⁺	Sulfonium cation	¹A₁	C_3v
282	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
283	F	Fluorine atom	²P	K_h
284	F^-	Fluorine atom anion	¹S	K_h
285	F⁺	Fluorine atom cation	³S	K_h
286	F⁺	Fluorine atom cation	¹D	K_h
287	Cl	Chlorine atom	²P	K_h
288	Cl^-	Chlorine atom anion	¹S	K_h
289	Cl^-	Chlorine atom anion		K_h
290	Cl⁺	Chlorine atom cation	³P	K_h
291	Cl⁺	Chlorine atom cation	¹D	K_h
292	Br	Bromine atom	²P	K_h
293	Br^-	Bromine atom anion	¹S	K_h
294	Br⁺	Bromine atom cation	³P	K_h
295	I	Iodine atom	²P	K_h
296	I^-	Iodine atom anion	¹S	K_h
297	I⁺	Iodine atom cation	³P	K_h
298	DF	Hydrofluoric acid-d	¹Σ	C_∞v
299	HF	Hydrogen fluoride	¹Σ	C_∞v
300	HF^-	hydrogen fluoride anion	²Σ	C_∞v
301	HF⁺	hydrogen fluoride cation	²Π	C_∞v
302	DCl	Hydrochloric acid-d	¹Σ	C_∞v
303	HCl	Hydrogen chloride	¹Σ	C_∞v
304	HCl^-	hydrogen chloride anion	²Σ	C_∞v
305	HCl⁺	hydrogen chloride cation	²Π	C_∞v
306	HBr	hydrogen bromide	¹Σ	C_∞v
307	HBr^-	hydrogen bromide anion	²Σ	C_∞v
308	HBr⁺	hydrogen bromide cation	²Π	C_∞v
309	HI	Hydrogen iodide	¹Σ	C_∞v
310	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
311	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
312	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
313	Ne	Neon atom	¹S	K_h
314	Ne	Neon atom
315	Ne^-	Neon atom anion	²S	K_h
316	Ne⁺	Neon atom cation	²P	K_h
317	Ar	Argon atom	¹S	K_h
318	Ar^-	Argon atom anion	²S	K_h
319	Ar⁺	Argon atom cation	²P	K_h
320	Fe	Iron atom	⁵D	K_h
321	Kr	Krypton atom	¹S	K_h
322	Kr⁺	Krypton cation	²P	K_h
323	Xe	Xenon atom	¹S	K_h
324	HeLi⁺	Helium Lithium cation
325	NeH	neon hydrogen	²Σ	C_∞v
326	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
327	ArH⁺	Argon hydride cation	¹Σ	C_∞v
328	KrH⁺	Protonated Krypton	¹Σ	C_∞v
329	XeH⁺	Xenon, protonated	¹Σ	C_∞v
330	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
331	Li₂	Lithium diatomic	¹Σ_g	D_∞v
332	Li₂	Lithium diatomic	³Σ_u	D_∞v
333	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
334	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
335	NaLi	lithium sodium	¹Σ	C_∞v
336	NaLi^-	lithium sodium anion	²Σ	C_∞v
337	NaLi⁺	lithium sodium cation	²Σ	C_∞v
338	LiK	Lithium Potassium	¹Σ	C_∞v
339	Na₂	Sodium diatomic	¹Σ_g	D_∞h
340	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
341	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
342	NaK	Sodium Potassium	¹Σ	C_∞v
343	NaK⁺	Sodium Potassium diatomic cation		1
344	K₂	Potassium diatomic	¹Σ_g	D_∞h
345	Cu₂	Copper diatomic	¹Σ_g	D_∞h
346	LiBe	Lithium Beryllium	²Σ	C_∞v
347	LiMg	Lithium magnesium	²Σ	C_∞v
348	NaBe	Sodium Beryllium	²Σ	C_∞v
349	NaMg	Sodium Magnesium	²Σ	C_∞v
350	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
351	Be₂	Beryllium diatomic	³Π_g	D_∞h
352	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
353	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
354	BeMg	Beryllium Magnesium	¹Σ	C_∞v
355	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
356	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
357	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
358	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
359	LiB	Lithium boride	³Π	C_∞v
360	LiAl	Lithium Aluminum
361	NaAl	Sodium aluminum	¹Σ	C_∞v
362	BeB	Beryllium monoboride	²Π	C_∞v
363	B₂	Boron diatomic	³Σ_g	D_∞h
364	B₂	Boron diatomic	¹Σ_g	D_∞h
365	B₂	Boron diatomic	⁵Σ_u	D_∞h
366	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
367	B₂⁺	Boron diatomic cation	²Π	D_∞h
368	BAl	Boron Aluminum	³Σ	C_∞v
369	Al₂	Aluminum diatomic	³Σ_g	D_∞h
370	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
371	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
372	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
373	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
374	BGa	Boron Gallium	³Σ	C_∞v
375	AlGa	Aluminum Gallium	³Σ	C_∞v
376	AlGa	Aluminum Gallium	¹Σ	C_∞v
377	Ga₂	Gallium diatomic	³P_iu
378	HBBH	Diborane(2)	³Σ_G	D_∞h
379	LiBH₄	Lithium borohydride	¹A₁	C_3v
380	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
381	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
382	B₂H₆	Diborane	¹A_g	D_2h
383	B₂H₆⁺	Diborane cation
384	Al₂H₆	dialane	¹A_G	D_2h
385	Ga₂H₆	digallane	¹A_G	D_2h
386	LiC	Lithium Carbide	⁴Σ	C_∞v
387	BeC	Beryllium Carbide	³Σ^-	C_∞v
388	BeC	Beryllium Carbide
389	CaC	Calcium monocarbide
390	BC	boron monocarbide	⁴Σ^-	C_∞v
391	BC	boron monocarbide	²Π	C_∞v
392	BC^-	boron monocarbide anion	³Π_u	C_∞v
393	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
394	BC⁺	boron monocarbide cation	³Σ	C_∞v
395	BC⁺	boron monocarbide cation	¹Σ	C_∞v
396	AlC	Aluminum carbide	⁴Σ	C_∞v
397	BSi	Boron silicide	⁴Σ	C_∞v
398	BSi	Boron silicide	²Σ	C_∞v
399	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
400	C₂	Carbon diatomic	³Π_u	D_∞h
401	C₂	Carbon diatomic	³Σ_g^-
402	C₂	Carbon diatomic	¹Π_u
403	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
404	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
405	C₂⁺	carbon diatomic cation	²Π	D_∞h
406	SiC	silicon monocarbide	³Σ	C_∞v
407	SiC	silicon monocarbide	¹Σ	C_∞v
408	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
409	SiC⁺	silicon monocarbide cation	²Π	C_∞v
410	Si₂	Silicon diatomic	³Σ_g	D_∞h
411	Si₂	Silicon diatomic	¹Σ_g	D_∞h
412	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
413	Si₂⁺	silcon diatomic cation	²Π	D_∞h
414	GeC	Germanium monocarbide	¹Σ	C_∞v
415	GeC	Germanium monocarbide
416	SiGe	Silicon Germanium
417	Ge₂	Germanium diatomic	³Σ_g	D_∞h
418	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
419	C₂H	Ethynyl radical	²Σ	C_∞v
420	C₂H^-	Ethynyl anion	¹Σ	C_∞v
421	C₂H⁺	Ethynyl cation	³Π	C_∞v
422	C₂H⁺	Ethynyl cation	¹A^'	C_s
423	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
424	ZnCH₂	Zinc methylene	³B₁	C_2v
425	ZnCH₂	Zinc methylene	¹A₁	C_2v
426	ZnCH₂	Zinc methylene	¹A^'	C_s
427	C₂H₂	Acetylene	¹Σ_g	D_∞h
428	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
429	C₂H₂⁺	acetylene cation
430	CCH₂	vinylidene	¹A₁	C_2v
431	CCH₂	vinylidene	³B₂	C_2v
432	H₂CC^-	vinylidene anion
433	HCCH^-	acetylene anion
434	HCCH^-	acetylene anion
435	Si₂H₂	disilyne
436	Si₂H₂	disilyne
437	Si₂H₂	disilyne
438	Si₂H₂	disilyne
439	CH₃Li	methyl lithium	¹A₁	C_3v
440	CuCH₃	monomethyl copper	¹A₁	C_3v
441	ZnCH₃	Zinc monomethyl	²A₁	C_3v
442	CH₂BH	methyleneborane	¹A₁	C_2v
443	C₂H₃	vinyl	²A^'	C_s
444	C₂H₃^-	vinyl anion	¹A^'	C_s
445	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
446	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
447	C₂H₄	Ethylene	¹A_g	D_2h
448	C₂H₄^-	Ethylene anion	²B_2g	D_2h
449	C₂H₄^-	Ethylene anion	²A_g	C_2h
450	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
451	C₂H₄⁺	Ethylene cation	²B₃	D₂
452	CH₃CH	methylmethylene	³A^"	C_s
453	CH₂SiH₂	silaethylene	¹A₁	C_2v
454	Si₂H₄	Disilene
455	Si₂H₄	Disilene
456	Si₂H₄	Disilene
457	CH₃BH₂	methylborane	¹A^'	C_s
458	C₂H₅	Ethyl radical	²A^'	C_s
459	C₂H₅^-	Ethyl anion	¹A^'	C_s
460	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
461	C₂H₅⁺	Ethyl cation	¹A^'	C_s
462	C₂H₆	Ethane	¹A_1g	D_3d
463	C₂H₆	Ethane	¹A₁^'	D_3h
464	C₂H₆⁺	ethane cation	²B_g	C_2h
465	C₂H₆⁺	ethane cation	²A_g	C_i
466	C₂H₆⁺	ethane cation	²A_1g	D_3d
467	CH₃SiH₃	methyl silane	¹A₁	C₃
468	Si₂H₆	disilane	¹E_u	D_3d
469	GeH₃CH₃	methyl germane	¹A₁	C_3v
470	C₂H₇⁺	Ethane, protonated	¹A	C₂
471	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
472	LiN	Lithium Nitride	³Σ	C_∞v
473	LiN	Lithium Nitride	¹Σ	C_∞v
474	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
475	LiN⁺	Lithium Nitride cation	²Π	C_∞v
476	LiP	Lithium monophosphide
477	LiP	Lithium monophosphide
478	BeN	Beryllium mononitride	⁴Σ	C_∞v
479	BeN	Beryllium mononitride	²Π	C_∞v
480	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
481	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
482	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
483	MgN	Magnesium Nitride
484	MgN	Magnesium Nitride
485	BN^-	boron nitride anion	²Σ	C_∞v
486	AlN^-	aluminum mononitride anion	²Σ	C_∞v
487	AlN⁺	aluminum mononitride cation	²Π	C_∞v
488	BP	Boron monophosphide	³Π	C_∞v
489	BP	Boron monophosphide	¹Σ	C_∞v
490	AlP	Aluminum monophosphide	³Σ	C_∞v
491	AlP	Aluminum monophosphide	³Π	C_∞v
492	AlP	Aluminum monophosphide	¹Σ	C_∞v
493	GaN	Gallium mononitride	³Π	C_∞v
494	GaN	Gallium mononitride	¹Σ	C_∞v
495	GaP	Gallium monophosphide	³Σ	C_∞v
496	GaP	Gallium monophosphide	¹Σ	C_∞v
497	GaAs	Gallium arsenide	³Π
498	GaAs	Gallium arsenide	¹Σ
499	BN	boron nitride	³Π	C_∞v
500	BN	boron nitride	¹Σ	C_∞v
501	BN⁺	boron nitride cation	²Π	C_∞v
502	AlN	Aluminum nitride	³Π_i	C_∞v
503	AlN	Aluminum nitride	¹Σ	C_∞v
504	CN	Cyano radical	²Σ	C_∞v
505	CN^-	cyanide anion	¹Σ	C_∞v
506	CN⁺	Cyano cation	¹Σ	C_∞v
507	CP	Carbon monophosphide	²Σ	C_∞v
508	CP^-	carbon monophosphide anion	¹Σ	C_∞v
509	CP⁺	carbon monophosphide cation	³Σ	C_∞v
510	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
511	SiN	Silicon nitride	²Σ	C_∞v
512	SiN^-	silicon mononitride anion	¹Σ	C_∞v
513	SiN⁺	silicon mononitride cation	³Π	C_∞v
514	SiP	Silicon monophosphide	²Π	C_∞v
515	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
516	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
517	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
518	TiN	Titanium mononitride	²Σ	C_∞v
519	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
520	N₂	Nitrogen diatomic
521	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
522	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
523	PN	Phosphorus mononitride	¹Σ	C_∞v
524	PN^-	phosphorus nitride anion	²Π	C_∞v
525	PN⁺	phosphorus nitride cation	²Π	C_∞v
526	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
527	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
528	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
529	AsN	Arsenic mononitride	¹Σ	C_∞v
530	AsP	Arsenic monophosphide	¹Σ	C_∞v
531	As₂	Arsenic diatomic	¹Σ_g	D_∞h
532	HNB	hydrogen nitrogen boron	²Σ	C_∞v
533	HNC	hydrogen isocyanide	¹Σ	C_∞v
534	HCN	Hydrogen cyanide	¹Σ	C_∞v
535	HCN^-	Hydrogen cyanide anion	²A^'	C_s
536	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
537	HNC⁺	hydrogen isocyanide cation
538	HCP	Phosphaethyne	¹Σ	C_∞v
539	HCP⁺	Phosphaethyne cation
540	NNH	Dinitrogen monohydride	²A^'	C_s
541	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
542	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
543	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
544	LiNH₂	lithium amide
545	HBNH	Boranimine	¹Σ	C_∞v
546	CNH₂	Aminomethylidyne radical	²B₂	C_2v
547	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
548	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
549	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
550	HCNH	methyleneazane	²A^'	CS cis
551	HCNH	methyleneazane	²A^'	CS trans
552	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
553	H₂NN	Isodiazene
554	N₂H₂	(E)-diazene	¹A_g	C_2h
555	N₂H₂	(Z)-Diazene	¹A₁	C_2v
556	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
557	CH₂NH	Methanimine	¹A^'	C_s
558	CH₂NH⁺	Methanimine cation
559	CHNH₂	aminomethylene
560	CHNH₂⁺	Aminocarbene cation
561	CH₂PH	Phosphaethene	¹A^'	C_s
562	BH₂NH₂	Boranamine
563	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
564	N₂H₄	Hydrazine	¹A	C₂
565	N₂H₄⁺	hydrazine cation	²A_G	C_2h
566	P₂H₄	Diphosphine	¹A	C₂
567	CH₃NH₂	methyl amine	¹A^'	C_s
568	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
569	CH₃PH₂	Methyl phosphine	¹A^'	C_s
570	SiH₃NH₂	Silane, amino
571	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
572	BH₃PH₃	borane phosphine
573	BH₃NH₃	borane ammonia	¹A₁	C_3v
574	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
575	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
576	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
577	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
578	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
579	N₂H₇⁺	ammonia ammonium dimer
580	LiO	lithium oxide	²Σ	C_∞v
581	LiO^-	lithium oxide anion	¹Σ	C_∞v
582	LiO^-	lithium oxide anion	³Σ	C_∞v
583	LiO⁺	lithium oxide cation	³Σ	C_∞v
584	LiO⁺	lithium oxide cation	¹Σ	C_∞v
585	LiS	Lithium monosulfide	²Π	C_∞v
586	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
587	NaO	sodium monoxide	²Σ	C_∞v
588	NaO^-	sodium oxide anion	¹Σ	C_∞v
589	NaO⁺	sodium oxide cation	³Σ	C_∞v
590	KO	Potassium monoxide	²Σ	C_∞v
591	KO⁺	Potassium monoxide cation	³Σ	C_∞v
592	NaS	Sodium sulfide	²Π	C_∞v
593	CuO	Copper Monoxide	²Π	C_∞v
594	LiSe	Lithium monoselenide
595	BeO	beryllium oxide	¹Σ	C_∞v
596	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
597	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
598	BeS	beryllium sulfide	¹Σ	C_∞v
599	MgO	magnesium oxide	¹Σ⁺	C_∞v
600	MgO^-	magnesium oxide anion	²Σ	C_∞v
601	MgO⁺	magnesium oxide cation	²Π	C_∞v
602	CaO	Calcium monoxide	¹Σ	C_∞v
603	MgS	magnesium sulfide	¹Σ	C_∞v
604	MgS^-	magnesium sulfide anion	²Σ	C_∞v
605	MgS⁺	magnesium sulfide cation	²Π	C_∞v
606	CaS	Calcium sulfide	¹Σ	C_∞v
607	ZnO	zinc monoxide	¹Σ	C_∞v
608	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
609	ZnS	Zinc sulfide	³Π	C_∞v
610	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
611	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
612	BO	boron monoxide	²Σ	C_∞v
613	BO^-	boron monoxide anion	¹Σ	C_∞v
614	AlO	Aluminum monoxide	²Σ	C_∞v
615	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
616	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
617	BS	boron sulfide	²Σ	C_∞v
618	BS^-	boron monosulfide anion	¹Σ	C_∞v
619	BS⁺	boron monosulfide cation	¹Σ	C_∞v
620	AlS	Aluminum sulfide	²Σ	C_∞v
621	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
622	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
623	ScO	Scandium monoxide	²Σ	C_∞v
624	GaO	Gallium monoxide	²Σ	C_∞v
625	GaS	Gallium monosulfide
626	BO⁺	boron monoxide cation	¹Σ	C_∞v
627	CO	Carbon monoxide	¹Σ	C_∞v
628	CO	Carbon monoxide	³Π	C_∞v
629	CO^-	carbon monoxide anion	²Π	C_∞v
630	CO⁺	carbon monoxide cation	²Σ	C_∞v
631	CS	carbon monosulfide	¹Σ	C_∞v
632	CS^-	carbon monosulfide anion	²Π	C_∞v
633	CS⁺	carbon monosulfide cation	²Σ	C_∞v
634	SiO	Silicon monoxide	¹Σ	C_∞v
635	SiO^-	silicon monoxide anion	²Π	C_∞v
636	SiO⁺	silicon monoxide cation	²Σ	C_∞v
637	SiS	silicon monosulfide	¹Σ	C_∞v
638	SiS^-	silicon monosulfide anion	²Π	C_∞v
639	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
640	TiO	Titanium monoxide	³Δ	C_∞v
641	CSe	Carbon monoselenide	¹Σ	C_∞v
642	CSe^-	Carbon monoselenide anion	²Π	C_∞v
643	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
644	GeO	Germanium monoxide	¹Σ	C_∞v
645	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
646	GeS	Germanium monosulfide	¹Σ	C_∞v
647	SiSe	Silicon Monoselenide
648	SiSe⁺	Silicon Monoselenide cation
649	GeSe	Germanium monoselenide
650	NO	Nitric oxide	²Π	C_∞v
651	NO^-	nitric oxide anion	³Σ	C_∞v
652	NO^-	nitric oxide anion	¹Δ	C_∞v
653	NO⁺	nitric oxide cation	¹Σ	C_∞v
654	NS	Mononitrogen monosulfide	²Π	C_∞v
655	NS^-	nitrogen sulfide anion	³Σ	C_∞v
656	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
657	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
658	PO	Phosphorus monoxide	²Π	C_∞v
659	PO^-	phosphorus monoxide anion	³Σ	C_∞v
660	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
661	PS	phosphorus sulfide	²Σ	C_∞v
662	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
663	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
664	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
665	VO	Vanadium monoxide	⁴Σ^-
666	AsO	Arsenic monoxide	²Π	C_∞v
667	NSe	Nitrogen monoselenide	²Π	C_∞v
668	AsS	Arsenic monosulfide	²Π	C_∞v
669	PSe	Phosphorus monoselenide	²Π	C_∞v
670	AsSe	Arsenic monoselenide	²Π	C_∞v
671	O₂	Oxygen diatomic	³Σ_g	D_∞h
672	O₂	Oxygen diatomic	¹Δ_g	D_∞h
673	O₂	Oxygen diatomic	¹Σ_u^-	D_∞h
674	O₂^-	oxygen diatomic anion	²Π	D_∞h
675	O₂^--	dioxygen dianion
676	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
677	SO	Sulfur monoxide	³Σ	C_∞v
678	SO	Sulfur monoxide	¹Σ	C_∞v
679	SO^-	sulfur monoxide anion	²Π	C_∞v
680	SO⁺	sulfur monoxide cation	²Π	C_∞v
681	S₂	Sulfur diatomic	³Σ_g	D_∞h
682	S₂	Sulfur diatomic	¹Σ	D_∞h
683	S₂^-	sulfur diatomic anion	²Π	D_∞h
684	S₂⁺	sulfur diatomic cation	²Π	D_∞h
685	SeO	Selenium monoxide	³Σ	C_∞v
686	SeO	Selenium monoxide	¹?	C_∞v
687	SeO^-	selenium monoxide anion	²Π	C_∞v
688	SeO⁺	selenium monoxide cation	²Π	C_∞v
689	SeS	Selenium monosulfide	³Σ	C_∞v
690	SeS^-	selenium monosulfide anion	²Π	C_∞v
691	SeS⁺	selenium monosulfide cation	²Π	C_∞v
692	TeO	Tellurium monoxide
693	Se₂	Selenium diatomic	³Σ_g	D_∞h
694	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
695	Se₂^-	selenium diatomic anion	²Π	D_∞h
696	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
697	Te₂	Tellurium diatomic
698	LiOH	lithium hydroxide	¹Σ	C_∞v
699	NaOH	sodium hydroxide	¹Σ	C_∞v
700	KOH	Potassium hydroxide	¹Σ	C_∞v
701	BeOH	beryllium monohydroxide	²A^'	C_s
702	BeOH	beryllium monohydroxide	²Σ	C_∞v
703	MgOH	magnesium hydroxide	²A^'	C_s
704	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
705	HBO	Boron hydride oxide	¹Σ	C_∞v
706	HBS	hydrogen boron sulfide	¹Σ	C_∞v
707	COH	Hydroxymethylidyne
708	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
709	HCO	Formyl radical	²A^'	C_s
710	HCO^-	formyl anion	¹A^'	C_s
711	HCO⁺	Formyl cation	¹Σ	C_∞v
712	HCS	Thioformyl radical	²A^'	C_s
713	HCS	Thioformyl radical	²Π	C_∞v
714	HCS^-	Thioformyl anion	¹A^'	C_s
715	HCS^-	Thioformyl anion	³A^"	C_s
716	HCS⁺	Thioformyl cation	¹Σ	C_∞v
717	HNO	Nitrosyl hydride	¹A^'	C_s
718	HNO^-	Nitrosyl hydride anion	²A^"	C_s
719	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
720	NOH	Hydroxyimidogen	³A^"	C_s
721	NOH⁺	O-protonated nitric oxide	²A^'	C_s
722	HNS	Sulfur imide	¹A^'	C_s
723	HNS^-	Sulfur imide anion	²A	C_s
724	HO₂	Hydroperoxy radical	²A^"	C_s
725	HO₂	Hydroperoxy radical	²Π	C_∞v
726	HO₂^-	Hydroperoxy anion	¹A^'	C_s
727	HO₂⁺	Hydroperoxy cation	³A^"	C_s
728	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
729	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
730	HSO⁺	Sulfur Monoxide, S-protonated
731	SOH	Sulfur Hydroxide
732	SOH⁺	Sulfur Monoxide, protonated
733	HS₂	Thiosulfeno radical	²A^"	C_s
734	H₂CO	Formaldehyde	¹A₁	C_2v
735	H₂CO^-	formaldehyde anion	²A^'	C_s
736	H₂CO^-	formaldehyde anion
737	H₂CO⁺	formaldehyde cation	²B₂	C_2v
738	HOCH	hydroxycarbene	¹A^'	CS trans
739	HOCH	hydroxycarbene	¹A^'	CS cis
740	H₂CS	Thioformaldehyde	¹A₁	C_2v
741	H₂CS^-	thioformaldehyde anion
742	H₂CS^-	thioformaldehyde anion
743	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
744	H₂CSe	Selenoformaldehyde
745	H₂NO	nitroxide	²B₁	C_2v
746	H₂NO	nitroxide	²A^'	C_s
747	H₂O₂	Hydrogen peroxide	¹A	C₂
748	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
749	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
750	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
751	H₂OO	water oxide
752	HOSH	hydrogen thioperoxide
753	H₂S₂	Disulfane	¹A	C₂
754	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
755	H₂Se₂	hydrogen diselenide
756	CH₂OH	Hydroxymethyl radical	²A	C₁
757	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
758	CH₃O	Methoxy radical	²A^'	C₁
759	CH₃O^-	methoxy anion	¹A₁	C_3v
760	CH₃O⁺	Methoxy cation	³A₁	C_3v
761	CH₃S	thiomethoxy	²A^'	C_3v
762	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
763	NH₂OH	hydroxylamine	¹A^'	C_s
764	NH₂OH⁺	Hydroxylamine cation
765	NH₃O	Ammonia Oxide	¹A₁	C_3v
766	H₂POH	Phosphinous acid	¹A₁^'	CS trans
767	H₂POH	Phosphinous acid	¹A₁^'	CS cis
768	H₃PO	Phosphine oxide	¹A₁	C_3v
769	NH₂SH	Thiohydroxylamine
770	NH₂SH	Thiohydroxylamine
771	NH₃S	sulfidoazane
772	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
773	CH₃OH	Methyl alcohol	¹A^'	C_s
774	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
775	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
776	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
777	CH₃OH⁺	Methyl alcohol cation	²A	C₁
778	CH₃SH	Methanethiol	¹A^'	C_s
779	CH₃SH⁺	Methanethiol cation	²A^"	C_s
780	SiH₃OH	silanol
781	CH₃SeH	Methane selenol	¹A^'	C_s
782	NH₂OH₂⁺	protonated hydroxylamine
783	NH₃OH⁺	N-protonated hydroxylamine
784	H₂OH₂O	water dimer	¹A^'	C_s
785	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
786	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
787	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
788	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
789	LiF	lithium fluoride	¹Σ	C_∞v
790	LiCl	lithium chloride	¹Σ	C_∞v
791	LiCl^-	lithium chloride anion	²Σ	C_∞v
792	LiCl⁺	lithium chloride cation	²Π	C_∞v
793	NaF	sodium fluoride	¹Σ	C_∞v
794	NaF^-	sodium fluoride anion	²Σ	C_∞v
795	NaF⁺	sodium fluoride cation	²Σ	C_∞v
796	KF	Potassium Fluoride	¹Σ	C_∞v
797	NaCl	Sodium Chloride	¹Σ	C_∞v
798	NaCl^-	sodium chloride anion	²Σ	C_∞v
799	NaCl⁺	sodium chloride cation	²Π	C_∞v
800	KCl	Potassium Chloride	¹Σ	C_∞v
801	CuF	Copper monofluoride	¹Σ	C_∞v
802	LiBr	Lithium Bromide	¹Σ	C_∞v
803	LiBr^-	lithium bromide anion	²Σ	C_∞v
804	LiBr⁺	lithium bromide cation	²Π	C_∞v
805	CuCl	Copper monochloride	¹Σ	C_∞v
806	NaBr	Sodium Bromide	¹Σ	C_∞v
807	NaBr^-	sodium bromide anion	²Σ	C_∞v
808	NaBr⁺	sodium bromide cation	²Π	C_∞v
809	KBr	Potassium Bromide	¹Σ	C_∞v
810	LiI	Lithium Iodide
811	NaI	Sodium Iodide
812	LiF^-	lithium fluoride anion	²Σ	C_∞v
813	LiF⁺	lithium fluoride cation	²Π	C_∞v
814	BeF	Beryllium monofluoride	²Σ	C_∞v
815	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
816	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
817	BeCl	beryllium monochloride	²Σ	C_∞v
818	MgF	Magnesium monofluoride	²Σ	C_∞v
819	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
820	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
821	CaF	Calcium monofluoride	²Σ	C_∞v
822	MgCl	magnesium monochloride	²Σ	C_∞v
823	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
824	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
825	CaCl	calcium monochloride	²Σ	C_∞v
826	TiCl	Titanium Monochloride	⁴Σ	C_∞v
827	ZnF	Zinc monofluoride	²Σ	C_∞v
828	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
829	ZnCl	Zinc monochloride	²Σ	C_∞v
830	CaBr	Calcium monobromide
831	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
832	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
833	BF	Boron monofluoride	¹Σ	C_∞v
834	BF^-	Boron monofluoride anion	²Π	C_∞v
835	BF⁺	Boron monofluoride cation	²Σ	C_∞v
836	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
837	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
838	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
839	BCl	boron monochloride	¹Σ	C_∞v
840	BCl^-	boron monochloride anion	²Π	C_∞v
841	BCl⁺	boron monochloride cation	²Σ	C_∞v
842	AlCl	Aluminum monochloride	¹Σ	C_∞v
843	AlCl^-	aluminum monochloride anion	²Π	C_∞v
844	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
845	ScF	Scandium monofluoride	¹Σ	C_∞v
846	ScF	Scandium monofluoride	³Δ	C_∞v
847	BBr	Boron monobromide	¹Σ	C_∞v
848	GaF	Gallium monofluoride	¹Σ	C_∞v
849	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
850	AlBr	Aluminum monobromide
851	GaCl	Gallium monochloride	¹Σ_G	C_∞v
852	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
853	AlI	Aluminum monoiodide
854	GaBr	Gallium monobromide
855	CF	Fluoromethylidyne	²Π	C_∞v
856	CF^-	carbon monofluoride anion	³Σ	C_∞v
857	CF^-	carbon monofluoride anion	¹Σ	C_∞v
858	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
859	CCl	carbon monochloride	²Π	C_∞v
860	CCl^-	carbon monochloride anion	³Σ	C_∞v
861	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
862	SiF	silicon monofluoride	²Π	C_∞v
863	SiF^-	silicon monofluoride anion	³Σ	C_∞v
864	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
865	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
866	SiCl	Clorosilylidyne	²Π	C_∞v
867	SiCl^-	silicon monochloride anion	³Σ	C_∞v
868	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
869	CBr	Carbon monobromide	²Π	C_∞v
870	GeF	Germanium monofluoride	²Π	C_∞v
871	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
872	GeCl	Germanium monochloride	²Π	C_∞v
873	GeCl⁺	Germanium monochloride cation
874	SiBr	Silicon monobromide	²Π	C_∞v
875	SiBr⁺	Silicon monobromide cation
876	NF	nitrogen fluoride	³Σ	C_∞v
877	NF	nitrogen fluoride	¹Σ	C_∞v
878	NF^-	nitrogen monofluorine anion	²Π	C_∞v
879	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
880	NCl	nitrogen monochloride	³Σ	C_∞v
881	NCl	nitrogen monochloride	¹Σ	C_∞v
882	NCl^-	nitrogen monochloride anion	²Π	C_∞v
883	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
884	PF	phosphorus monofluoride	³Σ	C_∞v
885	PF	phosphorus monofluoride	¹Δ	C_∞v
886	PF	phosphorus monofluoride	¹Σ	C_∞v
887	PF^-	phosphorus monofluoride anion	²Π	C_∞v
888	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
889	PCl	phosphorus chloride	³Σ	C_∞v
890	PCl	phosphorus chloride	¹Σ	C_∞v
891	PCl^-	phosphorus monochloride anion	²Π	C_∞v
892	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
893	AsF	Arsenic monofluoride	³Σ	C_∞v
894	AsF	Arsenic monofluoride	¹Δ	C_∞v
895	AsF	Arsenic monofluoride	¹Σ	C_∞v
896	NBr	nitrogen monobromide	³Σ^-	C_∞v
897	AsCl	Arsenic monochloride	³Σ	C_∞v
898	PBr	Phosphorus monobromide
899	FO	Oxygen monofluoride	²Π	C_∞v
900	FO^-	flourine oxide anion	¹Σ	C_∞v
901	FO⁺	fluorine monoxide cation	³Σ	C_∞v
902	ClO	Monochlorine monoxide	²Π	C_∞v
903	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
904	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
905	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
906	SF	Monosulfur monofluoride	²Π	C_∞v
907	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
908	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
909	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
910	SCl	sulfur monochloride	²Π	C_∞v
911	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
912	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
913	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
914	BrO	Bromine monoxide	²Π	C_∞v
915	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
916	BrO⁺	Bromine monoxide cation
917	SeF	Selenium monofluoride	²Π	C_∞v
918	SBr	Sulfur monobromide radical
919	SBr⁺	Sulfur monobromide cation
920	SeCl	Selenium monochloride	²Π	C_∞v
921	SeBr	Selenium monobromide
922	BrCl	Bromine monochloride	¹Σ	C_∞v
923	F₂	Fluorine diatomic	¹Σ_g	D_∞h
924	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
925	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
926	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
927	ClF^-	clorine monofluoride anion	²Σ	C_∞v
928	ClF⁺	clorine monofluoride cation	²Π	C_∞v
929	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
930	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
931	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
932	BrF	Bromine monofluoride	¹Σ	C_∞v
933	BrF^-	bromine fluoride anion	²Σ	C_∞v
934	BrF⁺	bromine fluoride cation	²Π	C_∞v
935	BrCl^-	bromine chloride anion	²Σ	C_∞v
936	BrCl⁺	bromine chloride cation	²Π	C_∞v
937	IF	Iodine monofluoride	¹Σ	C_∞v
938	Br₂	Bromine diatomic	¹Σ_g	D_∞h
939	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
940	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
941	ICl	Iodine monochloride	¹Σ	C_∞v
942	IBr	Iodine monobromide	¹Σ	C_∞v
943	I₂	Iodine diatomic	¹Σ_g	D_∞h
944	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
945	HCF	Fluoromethylene	¹A^'	C_s
946	HCF	Fluoromethylene	³A^"	C_s
947	HCCl	Chloromethylene	¹A^'	C_s
948	HCCl	Chloromethylene	³A^"	C_s
949	HCCl	Chloromethylene	³Σ	C_∞v
950	HSiF	fluorosilylene
951	HSiCl	Chlorosilylene
952	HSiBr	monobromosilylene
953	CHBr	bromomethylene	¹A^'	C_s
954	CHBr	bromomethylene	³A^"	C_s
955	HOF	Hypofluorous acid	¹A^'	C_s
956	DOCl	Hypochlorous acid-d	¹A^'	C_s
957	HOCl	hypochlorous acid	¹A^'	C_s
958	HOCl⁺	hypochlorous acid cation
959	HOBr	Hypobromous acid	¹A^'	C_s
960	HOBr⁺	Hypobromous acid cation	²A^"	C_s
961	HOI	Hypoiodous acid
962	F₂H⁺	Fluorine, protonated	¹A^'	C_s
963	FHF	Hydrogen difluoride	²Π	D_∞h
964	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
965	ClFH⁺	Chlorine fluoride, F-protonated
966	FClH⁺	Chlorine fluoride, Cl-protonated
967	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
968	CH₂Br	bromomethyl radical	²A^'	C_s
969	CH₂Br	bromomethyl radical
970	CH₂F	fluoromethyl radical	²A	C_s
971	CH₂F⁺	fluoromethyl cation
972	CH₂Cl⁺	chloromethyl cation
973	CH₂Cl	chloromethyl radical	²A^'	C_s
974	CH₂Cl	chloromethyl radical	²B₁	C_2v
975	NH₂F	monofluoroamine	¹A^'	C_s
976	NH₂Cl	chloramine	¹A^'	C_s
977	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
978	CH₃F⁺	methyl fluoride cation
979	CD₃F	methylfluoride-d3	¹A₁	C_3v
980	CH₃F	Methyl fluoride	¹A₁	C_3v
981	CD₃Cl	methyl chloride d3	¹A₁	C_3v
982	CH₃Cl	Methyl chloride	¹A₁	C_3v
983	CH₃Cl⁺	Methyl chloride cation
984	SiH₃F	monofluorosilane	¹A₁	C_3v
985	SiH₃Cl	chlorosilane	¹A₁	C₁
986	CH₃Br	methyl bromide	¹A₁	C_3v
987	GeH₃F	monofluorogermane
988	GeH₃Cl	monochlorogermane
989	SiH₃Br	bromosilane	¹A₁	C_3v
990	CH₃I	methyl iodide	¹A₁	C_3v
991	SiH₃I	Silyl Iodide
992	NH₃Cl⁺	protonated monochloroammonia
993	CH₃ClH⁺	methyl chloride, protonated
994	NH₄Cl	Ammonium chloride
995	LiNe⁺	Lithium Neon cation
996	Ne₂	Neon diatomic	¹Σ_g	D_∞h
997	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
998	Ar₂	Argon diatomic	¹S_g	D_∞h
999	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
1000	Li₃	Lithium trimer	²B₂	C_2v
1001	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
1002	C₃	carbon trimer	¹Σ_g	D_∞h
1003	C₃	carbon trimer	¹A₁	C_2v
1004	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
1005	C₃⁺	carbon trimer cation	²B₂	C_2v
1006	SiC₂	Silicon dicarbide
1007	C₃H₃	cyclopropenyl radical	²A^'	C_s
1008	C₃H₃	Propargyl radical	²B₁	C_s
1009	C₃H₃^-	Propargyl anion	¹A^'	C_s
1010	C₃H₃^-	Propargyl anion	¹A₁	C_2v
1011	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
1012	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
1013	C₃H₄	cyclopropene	¹A₁	C_2v
1014	CH₂CCH₂	allene	¹A₁	D_2d
1015	CH₃CCH	propyne	¹A^'	C_3v
1016	C₃H₅	Allyl radical	²A₂	C_2v
1017	C₃H₅	Allyl radical	²A^"	C_s
1018	C₃H₅⁺	Allyl cation	¹A₁	C_2v
1019	CH₃CHCH	1-propenyl radical	²A^'	C_s
1020	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
1021	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
1022	Zn(CH₃)₂	dimethyl zinc	¹A₁	C_2v
1023	C₃H₆	Cyclopropane	¹A₁^'	D_3h
1024	CH₂CHCH₃	Propene	¹A^'	C_s
1025	C₃H₇	n-Propyl radical	²A^"	C₁
1026	C₃H₇⁺	cyclopropane, protonated
1027	CH₃CHCH₃	Isopropyl radical	²A	C₂
1028	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
1029	C₃H₈	Propane	¹A₁	C_2v
1030	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
1031	Si₃H₈	trisilane
1032	LiCN	lithium cyanide	¹Σ	C*V LiCN
1033	LiCN	lithium cyanide	¹A^'	C_s
1034	LiCN	lithium cyanide	¹Σ	C*V LiNC
1035	NaCN	Sodium Cyanide	¹Σ	C_∞v
1036	NaCN	Sodium Cyanide	¹A	C_s
1037	NaCN	Sodium Cyanide	¹Σ	C_∞v
1038	KCN	Potassium cyanide	¹Σ	C_∞v
1039	KCN	Potassium cyanide	¹Σ	C_∞v
1040	KCN	Potassium cyanide	¹A^'	C_s
1041	CuCN	Copper cyanide	¹Σ	C_∞v
1042	CuCN	Copper cyanide	³Π	C_s
1043	ZnCN	Zinc monocyanide	²Σ	C_∞v
1044	ZnNC	Zinc isocyanide	²Σ	C_∞v
1045	AlCN	Aluminum monocyanide
1046	AlNC	Aluminum isocyanide
1047	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
1048	CNN	Diazocarbene
1049	NCN	Cyanoimidogen	³Σ_g	D_∞h
1050	NCN	Cyanoimidogen	¹Σ_g	D_∞h
1051	N₃	azide radical	²Π_g	D_∞h
1052	N₃^-	azide anion	¹Σ_G	D_∞h
1053	N₃⁺	azide cation	³Σ_g	D_∞h
1054	N₃⁺	azide cation	³Σ	C_∞v
1055	HCCN	cyanomethylene	³A^"	C_s
1056	HCCN	cyanomethylene	³Σ	C_∞v
1057	HCCN	cyanomethylene
1058	HN₃	hydrogen azide	¹A^'	C_s
1059	HN₃⁺	Hydrazoic acid cation
1060	HNCNH	diiminomethane	¹A	C₂
1061	CH₂N₂	diazirine	¹A₁	C_2v
1062	CH₂NN	diazomethane	¹A₁	C_2v
1063	NH₂CN	cyanamide	¹A^'	C_s
1064	NH₂CN	cyanamide	¹A₁	C_2v
1065	HNNNH⁺	1,2-Triazadienium
1066	NH₂NN⁺	hydrazoic acid, protonated
1067	CH₃CN	Acetonitrile	¹A₁	C_3v
1068	CH₃CN^-	acetonitrile anion	²E	C_3v
1069	CH₃CN^-	acetonitrile anion	²A^'	C_s
1070	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1071	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1072	CH₃NC	methyl isocyanide	¹A₁	C_3v
1073	CHNCH₂	2H-Azirine
1074	CHNHCH	1H-Azirine
1075	H₂CCNH	Ethenimine
1076	H₂CNCH	methyleneaminomethylene
1077	HCCNH₂	Ethynamine
1078	HCNCH₂⁺	2H-Azirine cation
1079	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1080	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1081	NH₂CNH⁺	cyanamide, cn protonated
1082	NH₃CN⁺	cyanamide, amine protonated
1083	CH₂CHNH	vinylazine	²A^"	CS cis
1084	CH₂CHNH	vinylazine	²A^"	CS trans
1085	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1086	NHCHNH₂	aminomethanimine	¹A	C₁
1087	C₂H₅N	Aziridine	¹A^'	C₁
1088	CH₂CHNH₂	aminoethene	¹A	C₁
1089	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1090	CH₃CHNH	ethanimine	¹A^'	CS NH up
1091	CH₃CHNH	ethanimine	¹A^'	CS NH down
1092	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1093	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1094	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1095	NH₂CH₂NH₂	diaminomethane	¹A	C₂
1096	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1097	CH₃CH₂NH₂	Ethylamine
1098	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1099	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1100	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1101	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1102	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1103	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1104	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1105	Li₂S	dilithium sulfide	¹A₁	C_2v
1106	Na₂O	disodium monoxide	¹Σ_g	Linear
1107	Na₂O	disodium monoxide	¹A₁	C_2v
1108	Na₂S	Sodium sulfide
1109	Na₂S	Sodium sulfide
1110	LiO₂	Lithium dioxide
1111	NaO₂	Sodium superoxide
1112	CCO	Dicarbon monoxide	³Σ	C_∞v
1113	CCO	Dicarbon monoxide	¹Π	C_∞v
1114	CNO^-	fulminate	¹Σ	C_∞v
1115	NCO	isocyanato radical	²Π	C_∞v
1116	NCO^-	cyanate	¹Σ	C_∞v
1117	SCN	thiocyanato radical	²Π	C_∞v
1118	SCN^-	thiocyanide anion	¹Σ	C_∞v
1119	BO₂	Boron dioxide	²A^'	D_∞h
1120	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1121	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1122	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
1123	N₂O	Nitrous oxide	¹Σ	C_∞v
1124	N₂O^-	Nitrous oxide anion	²A^'	C_s
1125	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1126	NNS	Nitrogen sulfide	¹Σ	C_∞v
1127	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1128	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1129	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1130	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
1131	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1132	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1133	OCS	Carbonyl sulfide	¹Σ	C_∞v
1134	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1135	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1136	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1137	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1138	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1139	TiO₂	Titanium dioxide	¹A₁	C_2v
1140	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1141	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1142	OCSe	Carbonyl selenide	¹Σ	C_∞v
1143	SCSe	Carbon sulfide selenide
1144	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1145	CSe₂	Carbon diselenide	¹A₁	D_∞h
1146	SCTe	Carbon sulfide Telluride
1147	NO₂	Nitrogen dioxide	²A₁	C_2v
1148	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1149	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1150	NSO	sulfinyl amidogen
1151	PO₂	Phosphorus dioxide	²A₁	C_2v
1152	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1153	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1154	SNO	Nitrogen oxide sulfide
1155	AsO₂	Aresenic dioxide	²A₁	C_2v
1156	O₃	Ozone	¹A₁	C_s
1157	O₃^-	Ozone anion	²B₁	C_2v
1158	O₃^-	Ozone anion		C_s
1159	O₃⁺	Ozone cation	²A₁	C_2v
1160	SO₂	Sulfur dioxide	¹A₁	C_2v
1161	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1162	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1163	SSO	Disulfur monoxide	¹A^'	C_s
1164	S₃	Sulfur trimer	¹A₁	C_2v
1165	S₃	Sulfur trimer
1166	S₃^-	Sulfur trimer anion	²B₁	C_2v
1167	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1168	SeO₂	Selenium dioxide	¹A₁	C_2v
1169	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1170	TeO₂	Tellurium Dioxide
1171	HCCO	ketenyl radical	²Π	C_∞v
1172	HCCO	ketenyl radical	²A^"	C_s
1173	HCNO	fulminic acid	¹Σ	C_∞v
1174	HCNO	fulminic acid	¹A^'	C_s
1175	HNCO	Isocyanic acid	¹A^'	C_s
1176	HOCN	cyanic acid	¹A^'	C_s
1177	HNCS	Isothiocyanic acid
1178	HNCS	Isothiocyanic acid
1179	HSCN	thiocyanic acid	¹A^'	C_s
1180	HCO₂^-	formate anion	¹A₁	C_2v
1181	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1182	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1183	HCOO	formate neutral radical	²A^'	C_s
1184	HOCO	Hydrocarboxyl radical	¹A^'	cis
1185	HOCO	Hydrocarboxyl radical	¹A^'	trans
1186	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1187	HNO₂	Nitrous acid	¹A^'	C_s
1188	HNO₂⁺	nitrous acid cation	²A^'	C_s
1189	O₃H⁺	protonated ozone	¹A^'	C_s
1190	O₃H⁺	protonated ozone
1191	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1192	C₂H₂O	Oxirene	¹A₁	C_2v
1193	CH₂CO	Ketene	¹A₁	C_2v
1194	CH₂CO⁺	Ketene cation	²B₁	C_2v
1195	HCCOH	ethynol	¹A^'	C_s
1196	CH₂CS	Thioketene
1197	Be(OH)₂	Beryllium hydroxide
1198	Be(OH)₂	Beryllium hydroxide
1199	Be(OH)₂	Beryllium hydroxide
1200	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1201	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1202	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1203	NH₂NO	Nitrosamide	¹A	C₁
1204	CH₂O₂	Dioxirane	¹A₁	C_2v
1205	H₂COO	Dioxymethyl radical	²A^'	C_s
1206	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1207	HCOOH	Formic acid	¹A^'	C_s
1208	HCOOH	Formic acid
1209	H₂O₃	Hydrogen trioxide	¹A	C₂
1210	HSSSH	trisulfane	¹A	C₂
1211	HSSSH	trisulfane	¹A^'	C_s
1212	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1213	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1214	BH₃CO	Borane carbonyl	¹A₁	C_3v
1215	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1216	CH₂CHO	Vinyloxy radical	²A^"	C_s
1217	CH₂COH⁺	ketene, protonated
1218	CH₃CO	Acetyl radical	²A^'	C_s
1219	CH₃CO^-	Acetyl anion	¹A^'	C_s
1220	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1221	CH₂NOH	formaldoxime	¹A^'	C_s
1222	CH₃NO	nitrosomethane	¹A^'	C_s
1223	CHONH₂	formamide	¹A^'	Planar
1224	CHONH₂	formamide	¹A	Non-Planar
1225	CNOH₃	1,2-oxaziridine	¹A	C₁
1226	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1227	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1228	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1229	CHSNH₂	thioformamide
1230	NHCHSH	Methanimidothioic acid
1231	CH₂OOH	CH2OOH radical	²A	C₁
1232	CH₃OO	methylperoxy radical	²A^"	C_s
1233	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1234	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1235	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1236	CH₃OO⁺	methylperoxy cation	¹A^'	CS eclipsed
1237	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1238	C₂H₄O⁺	ethylene oxide cation
1239	CH₂CHOH	ethenol	¹A^'	C_s
1240	CH₃CHO	Acetaldehyde	¹A^'	C_s
1241	CH₃CHO⁺	acetaldehyde cation
1242	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1243	C₂H₄S	Thiirane	¹A₁	C_2v
1244	CH₂CHSH	Ethenethiol
1245	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1246	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1247	NH₂CHOH⁺	Formamide, O-protonated
1248	CH₂(OH)₂	methanediol	¹A	C₂
1249	CH₃OOH	Methyl peroxide	¹A	C₁
1250	CH₃SSH	Hydrogen methyl disulfide
1251	HSCH₂SH	Methanedithiol
1252	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1253	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1254	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1255	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1256	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1257	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1258	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1259	CH₃OCH₂	methoxymethyl radical	²A	C₁
1260	NH₂CH₂OH	aminomethanol
1261	CH₃CH₂OH	Ethanol	¹A^'	C_s
1262	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1263	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1264	CH₃CH₂SH	ethanethiol	¹A	C₁
1265	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1266	CH₃SCH₃⁺	dimethyl sulfide cation
1267	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1268	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1269	H₂OCH₃OH	water methanol dimer	¹A	C₁
1270	CuF₂	Copper difluoride	²Π_g	D_∞h
1271	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1272	ZnF₂	Zinc difluoride	¹A₁	C_2v
1273	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1274	FCN	Cyanogen fluoride	¹Σ	C_∞v
1275	ClCN	chlorocyanogen	¹Σ	C_∞v
1276	BrCN	Cyanogen bromide	¹Σ	C_∞v
1277	ICN	Cyanogen iodide	¹Σ	C_∞v
1278	FBO	Boron monofluoride monoxide
1279	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1280	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1281	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1282	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1283	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1284	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1285	ZnCl₂	Zinc dichloride	¹A₁	C_2v
1286	BeBr₂	Beryllium bromide
1287	CaBr₂	Calcium dibromide
1288	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1289	FCO	Carbonyl fluoride	²A^'	C_s
1290	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1291	ClCO	carbonyl monochloride	²A^'	C_s
1292	ClCO	carbonyl monochloride	²Σ	C_∞v
1293	BF₂	Boron difluoride radical	²A₁	C_2v
1294	FNO	Nitrosyl fluoride	¹A^'	C_s
1295	ClNO	Nitrosyl chloride	¹A^'	C_s
1296	FNS	Thionitrosyl fluoride	¹A^'	C_s
1297	FSN	Thiazyl fluoride	¹A^'	C_s
1298	OPCl	Phosphorus oxychloride
1299	BrNO	Nitrosyl bromide	¹A^'	C_s
1300	INO	Nitrosyl iodide	¹A^'	C_s
1301	CF₂	Difluoromethylene	¹A₁	D_∞h
1302	CF₂	Difluoromethylene	³B₁	C_2v
1303	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1304	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1305	CFCl	chlorofluoromethylene	¹A^'	C_s
1306	SiF₂	Silicon difluoride	¹A₁	C_2v
1307	SiF₂	Silicon difluoride	³B₁	C_2v
1308	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1309	CCl₂	dichloromethylene	¹A₁	C_2v
1310	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1311	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1312	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1313	GeF₂	Germanium difluoride	¹A₁	C_2v
1314	GeCl₂	Germanium dichloride	¹A₁	C_2v
1315	CBr₂	dibromomethylene	¹A₁	C_2v
1316	CBr₂	dibromomethylene	³B₁	C_2v
1317	FOO	Dioxygen monofluoride radical	²A^"	C_s
1318	FOO⁺	Fluorine dioxide cation
1319	ClOO	chloroperoxy radical	²A^"	C_s
1320	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1321	OClO	Chlorine dioxide	²B₁	D_∞h
1322	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1323	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1324	ClSO	Sulfur chloride oxide	²A^"	C_s
1325	ClS₂	Sulfur chloride	²A^"	C_s
1326	BrOO	Bromine dioxide
1327	OBrO	Bromine dioxide radical	²B₁	C_2v
1328	NF₂	Difluoroamino radical	²B₁	C_2v
1329	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1330	PF₂	Phosphorus difluoride
1331	PF₂⁺	Phosphorus difluoride cation
1332	FClO	chlorosyl fluoride	¹A^'	C_s
1333	F₂O	Difluorine monoxide	¹A₁	C_2v
1334	ClOF	Chlorine hypofluorite	¹A^'	C_s
1335	SF₂	sulfur difluoride	¹A₁	C_2v
1336	SF₂^-	sulfur difluoride anion	²A^'	C_s
1337	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1338	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1339	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1340	SCl₂	Sulfur dichloride	¹A₁	C_2v
1341	SeF₂	Selenium difluoride
1342	BrOCl	Bromine hypochlorite	¹A^'	C_s
1343	SeCl₂	Selenium Dichloride
1344	SBr₂	Sulfur dibromide
1345	SeBr₂	Selenium dibromide
1346	BrOBr	Bromine oxide	¹A₁	C_2v
1347	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1348	F₃^-	trifluoride anion	¹Σ	C_∞v
1349	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1350	Br₃^-	tribromide anion
1351	I₃^-	triiodide
1352	SFCl	Sulfur chloride fluoride
1353	HCCF	Fluoroacetylene	¹Σ	C_∞v
1354	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1355	HCCCl	Chloroacetylene	¹Σ	C_∞v
1356	HCCBr	bromoacetylene	¹Σ	C_∞v
1357	HFCO	formyl fluoride	¹A^'	C_s
1358	HFCO⁺	formyl fluoride cation	²A^'	C_s
1359	COHCl	Formyl chloride	¹A^'	C_s
1360	COHBr	Formyl bromide	¹A^'	C_s
1361	BHF₂	Difluoroborane	¹A₁	C_2v
1362	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1363	CHCl₂	dichloromethyl radical	²B₁	C_2v
1364	CHCl₂	dichloromethyl radical	²A^'	C_s
1365	CHF₂	difluoromethyl radical	²A	C_s
1366	CHF₂⁺	difluoromethyl cation
1367	CHFCl	Chlorofluoromethyl radical
1368	CHFCl⁺	Chlorofluoromethyl cation
1369	CHCl₂⁺	dichloromethyl cation
1370	CHBr₂	dibromomethyl radical
1371	HOClO	Chlorous acid	¹A	C₁
1372	HOClO	Chlorous acid	¹A^'	C_s
1373	NHF₂	difluoramine
1374	NHCl₂	dichloroamine
1375	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1376	CH₂FCl	fluorochloromethane	¹A^'	C_s
1377	SiH₂F₂	difluorosilane
1378	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1379	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1380	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1381	CH₂FI	fluoroiodomethane
1382	CH₂Br₂	dibromomethane	¹A₁	C_2v
1383	CH₂ClI	chloroiodomethane
1384	CH₂BrI	bromoiodomethane
1385	CH₂I₂	Diiodomethane
1386	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1387	CH₃MgBr	Methyl Magnesium Bromide
1388	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1389	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1390	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1391	C₂H₃Br	vinyl bromide	¹A^'	C_s
1392	C₂H₃I	Vinyl iodide
1393	CH₂FOH	fluoromethanol
1394	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1395	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1396	CHClCH₃	1-chloroethyl radical	²A	C₁
1397	C₂H₅F	fluoroethane	¹A^'	C_s
1398	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1399	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1400	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1401	XeF₂	Xenon difluoride
1402	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1403	C₄	Carbon tetramer	³Σ_g	D_∞h
1404	C₄	Carbon tetramer
1405	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1406	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1407	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1408	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1409	C₄H₄	cyclobutadiene	¹A_g	D_2h
1410	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1411	C₄H₄	Tetrahedrane
1412	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1413	C₄H₆	1-Methylcyclopropene	¹A	C₁
1414	C₄H₆	Cyclobutene	¹A₁	C_2v
1415	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1416	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1417	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1418	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1419	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1420	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1421	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1422	C₄H₈	methylcyclopropane	¹A^'	C_s
1423	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1424	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1425	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1426	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1427	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1428	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1429	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1430	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1431	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1432	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1433	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1434	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1435	Li₃N	trilithium nitride	¹A^'	D_3h
1436	Li₃N	trilithium nitride	¹A₁	C_3v
1437	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1438	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1439	P₄	Phosphorus tetramer	¹A₁	T_d
1440	As₄	Arsenic tetramer	¹A₁	T_d
1441	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1442	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1443	H₂CNCN	cyanamide, methylene
1444	HNCCNH	Ethenediimine
1445	C₃H₃N	acrylonitrile	¹A^'	C_s
1446	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1447	CH₃N₃	methyl azide	¹A^'	C_s
1448	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1449	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1450	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1451	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1452	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1453	CH₅N₃	Guanidine	¹A	C₁
1454	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1455	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1456	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1457	H₂NCHCHNH₂	diaminoethylene
1458	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1459	CH₆N₃⁺	guanidinium	¹A₁	D₃
1460	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1461	CH₇N₃	triaminomethane
1462	C₄H₈	cyclobutane	¹A₁	D_2d
1463	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1464	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1465	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1466	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1467	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1468	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1469	N(SiH₃)₃	trisilylamine
1470	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1471	(CH₃)₃NH⁺	protonated trimethyl amine
1472	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1473	K₂O₂	dipotassium dioxide
1474	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1475	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1476	ONNO	NO dimer	¹A_g	trans C2H
1477	ONNO	NO dimer	¹A₁	cis C2V
1478	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1479	CO₃	Carbon trioxide	¹A₁	C_2v
1480	CO₃^--	carbonate	¹A₁^'	D_3h
1481	CS₃^--	Carbonotrithioate
1482	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1483	NO₃	Nitrogen trioxide	²B₂	one short, two long
1484	NO₃	Nitrogen trioxide	²B₂	one long, two short
1485	NO₃^-	nitrate anion	¹A₁^'	D_3h
1486	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1487	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1488	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1489	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1490	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1491	SO₃^--	Sulfate dianion
1492	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1493	SeO₃	selenium trioxide	¹A₁^'	D_3h
1494	SeO₃	selenium trioxide	¹A₁	C_2v
1495	S₄	Sulfur tetramer
1496	S₄	Sulfur tetramer
1497	S₄	Sulfur tetramer
1498	TeO₃	Tellurium trioxide
1499	HCO₃^-	bicarbonate anion	¹A^'	C_s
1500	HNO₃	Nitric acid	¹A^'	C_s
1501	HSO₃	Hydroxysulfonyl radical	²A	C₁
1502	NH₂NO₂	nitramide	¹A^'	C_s
1503	C₃H₂O	Propadienal
1504	C₃H₂O	Propadienal
1505	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1506	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1507	H₂CO₃	Carbonic acid	¹A₁	C_2v
1508	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1509	H₂SO₃	Sulfurous acid	¹A^'	C_s
1510	H₂SO₃	Sulfurous acid	¹A^'	C_s
1511	C₂H₃NO	Nitrosoethylene
1512	CH₃NCO	methylisocyante
1513	HOCH₂CN	cyanomethanol
1514	CH₃COO^-	acetate anion		offset. at
1515	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1516	CH₃ONO	Methyl nitrite	¹A^'	C₁
1517	NH₂COOH	Carbamic acid	¹A^'	C_s
1518	NH₂COOH	Carbamic acid	¹A	C₁
1519	H₃BO₃	Boric acid	¹A^'	C_3h
1520	H₃AlO₃	Aluminum hydroxide
1521	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1522	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1523	C₃H₄O	allenol	¹A^'	C_s
1524	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1525	C₃H₄O	Methylketene	¹A^'	C_s
1526	CH₂CHCHO	Acrolein	¹A^'	C_s
1527	CH₂CHCHO	Acrolein
1528	NH₂CONH₂	Urea	¹A	C₂
1529	NH₂CONH₂	Urea	¹A^'	C_s
1530	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1531	NH₂CSNH₂	Thiourea	¹A	C₂
1532	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1533	C₂H₄O₂	1,3-dioxetane		C_2v
1534	CH₃COOH	Acetic acid	¹A^'	C_s
1535	CH₃OCHO	methyl formate	¹A^'	C_s
1536	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1537	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1538	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1539	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1540	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1541	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1542	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1543	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1544	CH₂C(OH)NH₂	1-amino vinyl alchohol
1545	CH₃C(OH)=NH	Ethaninidic acid
1546	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1547	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1548	CH₃CONH₂	Acetamide	¹A^'	C₁
1549	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1550	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1551	CH₃CSNH₂	Ethanethioamide
1552	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1553	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1554	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1555	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1556	C₃H₅OH	Cyclopropanol	¹A	C₁
1557	C₃H₆O	2-Propen-1-ol	¹A	C₁
1558	C₃H₆O	2-Propen-1-ol	¹A^'	C_s
1559	C₃H₆O	Acetone enol	¹A^'	C_s
1560	C₃H₆O	Oxetane	¹A₁	C_2v
1561	C₃H₆O	Oxetane	¹A^'	C_s
1562	C₃H₆O	Propylene oxide	¹A	C₁
1563	CH₃CH₂CHO	Propanal	¹A^'	C_s
1564	CH₃COCH₃	Acetone	¹A₁	C_2v
1565	CH₃COCH₃	Acetone	¹A	C₂
1566	CH₃COCH₃	Acetone	³A^"	C_s
1567	CH₃COCH₃^-	acetone anion	²A^'	C_s
1568	C₃H₆S	Thietane	¹A^'	C_s
1569	C₃H₆S	Thiirane, methyl-	¹A	C₁
1570	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1571	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1572	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1573	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1574	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1575	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1576	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1577	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1578	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1579	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1580	C₃H₇OH	1-Propanol	¹A^'	C_s
1581	C₃H₇OH	1-Propanol
1582	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1583	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1584	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1585	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1586	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1587	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1588	Li₂F₂	Lithium fluoride dimer
1589	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1590	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1591	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1592	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1593	FNO₂	Nitryl fluoride	¹A₁	C_2v
1594	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1595	ClNO₂	Nitryl chloride	¹A₁	C_2v
1596	ClONO	chlorine nitrite	¹A^'	CS cis
1597	BrONO	Bromine nitrite	¹A^'	CS trans
1598	BrONO	Bromine nitrite	¹A^'	CS cis
1599	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1600	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1601	CF₂O	Carbonic difluoride	¹A₁	C_2v
1602	CF₂O⁺	Carbonic difluoride cation
1603	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1604	CCl₂O	Phosgene	¹A₁	C_2v
1605	Cl₂CS	Thiophosgene	¹A₁	C_2v
1606	COBr₂	Carbonic dibromide	¹A₁	C_2v
1607	BF₃	Borane, trifluoro-	¹A^'	D_3h
1608	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1609	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1610	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1611	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1612	BF₃⁺	boron trifluoride cation
1613	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1614	BClF₂	Chlorodifluoroborane
1615	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1616	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1617	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1618	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1619	BCl₃⁺	Boron Trichloride cation
1620	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1621	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1622	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1623	BBr₃	Boron tribromide	¹A₁^'	D_3h
1624	ClO₃^-	chlorate anion	¹A₁	C_3v
1625	CF₃	Trifluoromethyl radical	²A₁	C_3v
1626	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1627	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1628	CF₂Cl	difluorochloromethyl radical
1629	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1630	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1631	CFCl₂	dichlorofluoromethyl radical
1632	CCl₃	Trichloromethyl radical	²A₁	C₃
1633	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1634	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1635	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1636	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1637	CBr₃	tribromomethyl radical
1638	FOOF	Perfluoroperoxide	¹A	C₂
1639	ClO₂F	Chloryl fluoride	¹A^'	C_s
1640	F₂SO	Thionyl Fluoride	¹A^'	C_s
1641	ClOOCl	Dichlorine dioxide	¹A	C₂
1642	FSSF	Difluorodisulfane	¹A	C₂
1643	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1644	SOCl₂	thionyl chloride	¹A^'	C_s
1645	SSCl₂	Thiothionyl chloride
1646	SeOCl₂	selenium oxychloride	¹A^'	C_s
1647	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1648	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1649	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1650	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1651	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1652	NCl₃	nitrogen trichloride	¹A₁	C_3v
1653	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1654	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1655	SbF₃	Antimony Trifluoride
1656	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1657	SbCl₃	Antimony Trichloride
1658	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1659	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1660	NI₃	Nitrogen triiodide
1661	PI₃	Phosphorus triiodide
1662	ClSSCl	Disulfur dichloride	¹A	C₂
1663	SF₃	Sulfur trifluoride	²A^'	C_s
1664	SF₃	Sulfur trifluoride	²B₁	C_2v
1665	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1666	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1667	BrF₃	Bromine trifluoride	¹A₁	C_2v
1668	IF₃	iodone trifluoride
1669	HClO₃	Chloric Acid	¹A^'	C_s
1670	HClO₃	Chloric Acid	¹A	C₁
1671	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1672	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1673	SiHF₃	trifluorosilane
1674	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1675	CDCl₃	trichloromethane-d	¹A₁	C_3v
1676	CHCl₃	Chloroform	¹A₁	C_3v
1677	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1678	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1679	CHFClBr	fluorochlorobromomethane	¹A	C₁
1680	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1681	CHF₂I	difluoroiodomethane
1682	CHBr₂F	dibromofluoromethane
1683	CHFClI	fluorochloroiodomethane
1684	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1685	CHBr₃	bromoform	¹A₁	C_3v
1686	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1687	AsF₃H⁺	Arsenic trifluoride, protonated
1688	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1689	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1690	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1691	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1692	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1693	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1694	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1695	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1696	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1697	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1698	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1699	CH₃COF	Acetyl fluoride	¹A^'	NULL
1700	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1701	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1702	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1703	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1704	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1705	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1706	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1707	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1708	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1709	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1710	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1711	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1712	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1713	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1714	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1715	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1716	CH₂CHCH₂F	Allyl Fluoride
1717	CH₂CHCH₂F	Allyl Fluoride
1718	CH₃CHCHF	trans-1-Fluoro-1-propene
1719	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1720	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1721	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1722	CH₂FCH₂OH	2-fluoroethanol
1723	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1724	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1725	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1726	CH₂FCH₂CH₃	1-Fluoropropane
1727	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1728	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1729	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1730	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1731	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1732	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1733	B₅H₉	pentaborane9
1734	C₅H₄	pentatetraene
1735	C₅H₅	cyclopentadienyl radical	²E₁^"	D_5h
1736	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1737	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1738	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1739	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1740	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1741	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1742	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1743	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1744	C₅H₆	Propellane	¹A₁	D_3h
1745	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1746	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1747	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1748	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1749	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1750	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1751	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1752	C₅H₈	1,4-Pentadiene	¹A	C₂
1753	C₅H₈	1-pentyne	¹A^'	C_s
1754	C₅H₈	2,3-Pentadiene	¹A	C₁
1755	C₅H₈	Bicyclo[1.1.1]pentane
1756	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1757	C₅H₈	Cyclopentene	¹A^'	C_s
1758	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1759	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1760	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1761	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1762	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1763	C₅H₁₀	Cyclopentane	¹A	C₁
1764	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1765	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1766	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1767	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1768	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1769	C₅H₁₂	Pentane	¹A₁	C_2v
1770	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1771	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1772	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1773	C₃H₂N₂	Malononitrile	¹A₁	C_s
1774	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1775	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1776	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1777	C₄H₄N	pyrrolide radical	²A₂	C_2v
1778	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1779	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1780	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1781	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1782	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1783	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1784	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1785	C₄H₅N	2H-pyrrole	¹A^'	C_s
1786	C₄H₅N	3H-pyrrole	¹A^'	C_s
1787	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1788	C₄H₅N	Pyrrole	¹A₁	C_2v
1789	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1790	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1791	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1792	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1793	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1794	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1795	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1796	C₅H₈	Spiropentane	¹A₁	D_2d
1797	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1798	C₄H₉N	Pyrrolidine	¹A^'	C_s
1799	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1800	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1801	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1802	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1803	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1804	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1805	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1806	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1807	C₃O₂	Carbon suboxide	¹A₁	C_2v
1808	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1809	B₂O₃	diboron trioxide
1810	B₂O₃	diboron trioxide
1811	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1812	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1813	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1814	CaCO₃	Calcium Carbonate	¹A^'	C_s
1815	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1816	PO₄^---	phosphate	¹A₁	T_d
1817	SO₄^--	sulfate	¹A₁	T_d
1818	HOONO₂	peroxy nitric acid	¹A	C₁
1819	HSO₄^-	bisulfate anion	¹A^'	C_s
1820	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1821	CHOCOOH	oxo acetic acid	¹A^'	C_s
1822	CHOOCHO	diformyl ether
1823	H₂SO₄	Sulfuric acid	¹A	C₁
1824	H₂SeO₄	Selenic acid	¹A	C₂
1825	C₃H₃NO	Isoxazole	¹A^'	C_s
1826	C₃H₃NO	Oxazole	¹A^'	C_s
1827	C₃H₃NS	Thiazole
1828	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1829	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1830	H₃PO₄	Phosphoric Acid	¹A	C₃
1831	C₄H₄O	Furan	¹A₁	C₂
1832	C₄H₄O⁺	Furan cation	¹A₁	C₂
1833	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1834	C₄H₄S	Thiophene	¹A₁	C_2v
1835	C₄H₄Se	selenophene
1836	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1837	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1838	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1839	C₃H₄O₂	propanedial	¹A	C₁
1840	C₃H₄O₂	propenalol	¹A^'	C_s
1841	HOCHCCHOH	allenediol	¹A	C₂
1842	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1843	C₂H₄O₃	trioxolane124	¹A	C₂
1844	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1845	HOCH₂COOH	Hydroxyacetic acid	¹A	C₁
1846	CH₂CHCONH₂	Acrylamide	¹A	C_s
1847	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1848	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1849	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1850	H₂NCH₂COOH	Glycine	¹A^'	C_s
1851	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1852	C₄H₆O	cis-2-butenal	¹A	C_s
1853	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1854	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1855	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1856	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1857	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1858	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1859	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1860	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1861	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1862	CH₂CHSCHCH₂	Divinyl sulfide
1863	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1864	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1865	C₃H₆O₂	1,3-Dioxolane	¹A^'	C_s
1866	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1867	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1868	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1869	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1870	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1871	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1872	C₃H₇NO	dimethylformamide	¹A^'	C_s
1873	C₃H₇NO	dimethylformamide	¹A	C₁
1874	C₃H₇NO	Propanamide	¹A^'	C₁
1875	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1876	C₄H₈O	Cyclobutanol	¹A^'	C₁
1877	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1878	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1879	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1880	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1881	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1882	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1883	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1884	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1885	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1886	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1887	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1888	C₃H₈O₂	Propylene glycol	¹A	C₁
1889	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1890	C₄H₁₀O	1-Butanol	¹A^'	C_s
1891	C₄H₁₀O	1-Butanol	¹A	C₁
1892	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1893	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1894	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1895	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1896	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1897	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1898	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1899	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1900	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1901	C₄H₉SH	1-Butanethiol
1902	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1903	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1904	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1905	FNO₃	Fluorine nitrate	¹A^'	C_s
1906	ClONO₂	Chlorine nitrate	¹A^'	C_s
1907	BrONO₂	Bromine nitrate	¹A^'	C_s
1908	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1909	ClO₄^-	perchlorate anion	¹A₁	T_d
1910	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1911	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1912	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1913	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1914	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1915	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1916	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1917	CF₄	Carbon tetrafluoride	¹A₁	T_d
1918	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1919	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1920	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1921	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1922	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1923	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1924	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1925	CCl₄	Carbon tetrachloride	¹A₁	T_d
1926	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1927	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1928	CBrCl₂F	bromodichlorofluoromethane
1929	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1930	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1931	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1932	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1933	CBr₂ClF	dibromochlorofluoromethane
1934	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1935	CCl₃I	trichloroiodomethane
1936	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1937	CFClBrI	fluorochlorobromoiodomethane
1938	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1939	CF₂I₂	difluorodiiodomethane
1940	CBr₄	Carbon tetrabromide	¹A₁	T_d
1941	CCl₂I₂	dichlorodiiodomethane
1942	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1943	GeBr₄	Germanium tetrabromide
1944	CI₄	tetraiodomethane
1945	SiI₄	silicon tetraiodide
1946	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1947	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1948	SeF₄	Selenium tetrafluoride
1949	SCl₄	Sulfur tetrachloride
1950	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1951	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1952	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1953	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1954	HClO₄	perchloric acid	¹A	C_s
1955	HSO₃F	Fluorosulfonic acid	¹A	C₁
1956	CF₃OH	trifluoromethanol	¹A^'	C_s
1957	CH₂ClCCCl	1,3-dichloropropyne
1958	CHCl₂CCH	3,3-dichloropropyne
1959	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1960	CHCl₂CHO	dichloroacetaldehyde
1961	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1962	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1963	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1964	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1965	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1966	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1967	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1968	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1969	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1970	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1971	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1972	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1973	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1974	CH₂FCH₂CH₂F	1,3-difluoropropane
1975	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1976	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1977	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1978	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1979	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1980	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1981	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1982	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1983	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1984	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1985	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1986	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1987	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1988	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1989	XeF₄	Xenon tetrafluoride
1990	C₂H₂N₂O	Furazan
1991	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1992	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1993	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1994	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1995	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1996	C₆H₄	Benzyne	¹A₁	C_2v
1997	C₆H₅	phenyl	²A₁	C_2v
1998	C₆H₅^-	phenyl anion	¹A₁	C_2v
1999	C₆H₆	Prismane
2000	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
2001	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
2002	C₆H₆	2,4-Hexadiyne	¹A_1G	D_3d
2003	C₆H₆	Benzene	¹A_1g	D_6h
2004	C₆H₆	Benzvalene	¹A₁	C_2v
2005	C₆H₆	Dewar Benzene
2006	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
2007	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
2008	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
2009	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
2010	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
2011	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
2012	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
2013	C₆H₈	1,3-Cyclohexadiene	¹A	C₂
2014	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
2015	C₆H₈	3-Methylenecyclopentene	¹A	C₁
2016	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
2017	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
2018	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
2019	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
2020	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
2021	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
2022	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
2023	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
2024	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
2025	C₆H₁₀	1-Hexyne	¹A^'	C_s
2026	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
2027	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
2028	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
2029	C₆H₁₀	2-Hexyne	¹A^'	C₁
2030	C₆H₁₀	3-Hexyne	¹A₁	C_2v
2031	C₆H₁₀	cyclohexene	¹A	C₂
2032	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
2033	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
2034	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
2035	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
2036	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
2037	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
2038	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
2039	C₆H₁₂	(E)-2-Hexene	¹A^'	C_s
2040	C₆H₁₂	(E)-2-Hexene	¹A	C₁
2041	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
2042	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
2043	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
2044	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
2045	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
2046	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
2047	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
2048	C₆H₁₂	3-methylenepentane	¹A	C₁
2049	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
2050	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A	C₁
2051	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
2052	C₆H₁₂	Cyclohexane	¹A_1g	Chair
2053	C₆H₁₂	Cyclohexane	¹A	twist boat
2054	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
2055	C₆H₁₂	Ethylcyclobutane	¹A	C₁
2056	C₆H₁₂	hex-1-ene	¹A^'	C_s
2057	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
2058	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
2059	C₆H₁₄	Hexane	¹A_g	C_2h
2060	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
2061	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
2062	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
2063	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
2064	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
2065	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
2066	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
2067	CH₃N₅	5-Aminotetrazole	¹A	C₁
2068	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
2069	C₄H₄N₂	Pyrazine	¹A_g	D_2h
2070	C₄H₄N₂	Pyridazine	¹A₁	C_2v
2071	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
2072	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
2073	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
2074	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
2075	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
2076	C₅H₅N	Pyridine	¹A₁	C_2v
2077	B₃N₃H₆	borazine	¹A₁^'	D_3h
2078	C₆H₆	Fulvene	¹A₁	C_2v
2079	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
2080	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
2081	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
2082	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
2083	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
2084	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
2085	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
2086	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
2087	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
2088	C₅H₉N	Pentanenitrile	¹A^'	C_s
2089	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
2090	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
2091	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
2092	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
2093	C₅H₁₁N	Piperidine	¹A^'	NH axial
2094	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
2095	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
2096	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
2097	C₂O₄^--	oxalate anion	¹A_g	D_2h
2098	C₂O₄^--	oxalate anion	¹A₁	D_2d
2099	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
2100	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
2101	C₃H₂O₃	vinylene carbonate
2102	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
2103	C₂H₃NO₃	Oxamic acid	¹A^'	H out
2104	C₂H₃NO₃	Oxamic acid	¹A^'	H in
2105	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
2106	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
2107	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
2108	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
2109	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
2110	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
2111	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
2112	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
2113	C₄H₅NO	3-Methylisoxazole	¹A	C₁
2114	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
2115	C₄H₅NS	4-Methylthiazole	¹A	C₁
2116	C₅H₆O	2H-Pyran
2117	C₅H₆O	2-methylfuran	¹A	C₁
2118	C₅H₆O	2-methylfuran	¹A^'	C_s
2119	C₅H₆O	3-Methylfuran	¹A^'	C_s
2120	C₅H₆O	Pentadienal
2121	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
2122	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
2123	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
2124	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
2125	C₄H₆O₂	2,3-Butanedione	¹A	C₂
2126	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
2127	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
2128	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
2129	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
2130	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
2131	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
2132	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
2133	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
2134	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
2135	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
2136	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
2137	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
2138	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_G	C_i
2139	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
2140	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
2141	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
2142	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
2143	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
2144	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
2145	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
2146	C₄H₇NO	Methacrylamide	¹A	C₁
2147	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
2148	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
2149	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
2150	C₃H₇ONO	Propyl nitrite	¹A	C₁
2151	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
2152	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
2153	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
2154	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2155	NH₂COOC₂H₅	Urethane	¹A	C₁
2156	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2157	C₅H₈O	Cyclopentanone	¹A	C₂
2158	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2159	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2160	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2161	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2162	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2163	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2164	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2165	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2166	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2167	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2168	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2169	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2170	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2171	C₄H₉NO	Butanamide	¹A	C₁
2172	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2173	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2174	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2175	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2176	C₅H₁₀O	2-Pentanone	¹A^'	C_s
2177	C₅H₁₀O	2-Pentanone	¹A	C₁
2178	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2179	C₅H₁₀O	Cyclopentanol	¹A	C₁
2180	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2181	C₅H₁₀O	Pentanal	¹A^'	C₁
2182	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2183	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2184	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2185	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2186	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2187	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2188	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2189	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2190	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2191	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2192	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2193	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2194	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2195	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2196	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2197	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2198	C₅H₁₂O	2-Pentanol	¹A	C₁
2199	C₅H₁₂O	3-Pentanol	¹A	C₁
2200	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2201	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2202	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2203	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2204	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2205	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2206	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2207	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2208	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2209	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2210	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2211	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2212	C₄F₂	difluorobutadiyne
2213	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2214	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2215	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
2216	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2217	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2218	B₂F₄	Diboron tetrafluoride	¹A	D₂
2219	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2220	B₂Cl₄	Diboron tetrachloride	¹A	C₁
2221	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2222	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
2223	C₂ClF₃	Ethene, chlorotrifluoro-
2224	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
2225	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
2226	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
2227	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2228	C₂Br₄	tetrabromoethene
2229	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2230	SiF₅^-	silicon pentafluoride anion
2231	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
2232	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2233	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2234	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2235	SF₅	Sulfur pentafluoride	²A₁	C_4v
2236	SF₅	Sulfur pentafluoride	²A^'	C_s
2237	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
2238	BrF₅	bromine pentafluoride	¹A₁	C_4v
2239	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2240	ClF₅	chlorinepentafluoride	¹A₁^'	D_3h
2241	IF₅	pentafluoroiodine
2242	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2243	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2244	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
2245	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2246	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2247	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2248	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
2249	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2250	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2251	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2252	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
2253	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2254	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
2255	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
2256	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2257	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2258	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2259	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2260	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2261	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	¹A	C₂
2262	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2263	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2264	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2265	C₄H₈O₂	Butanoic acid	¹A	C₁
2266	C₆H₅CH₂	benzyl radical	²B₁	C_s
2267	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2268	C₇H₇	cycloheptatrienyl radical	²A^"	C_s
2269	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2270	C₆H₅CH₃	toluene	¹A^'	C_s
2271	C₇H₈	Norbornadiene	¹A₁	C_2v
2272	C₇H₁₂	Norbornane	¹A₁	C_2v
2273	C₇H₁₄	cycloheptane	¹A	C₂
2274	C₇H₁₆	2-methylhexane	¹A	C₁
2275	C₇H₁₆	3-methylhexane	¹A	C₁
2276	C₇H₁₆	heptane	¹A₁	C_2v
2277	CH(CN)₃	tricyanomethane
2278	HN=C=C(CN)₂	Dicyanoketenimine
2279	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2280	C₆H₅NH₂	aniline	¹A^'	C_s
2281	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
2282	C₆H₁₃N	cyclohexanamine	¹A	C₁
2283	C₆H₁₅N	triethylamine	¹A	C₃
2284	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2285	N₂O₅	Dinitrogen pentoxide		C₂
2286	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2287	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2288	C₅H₄O₂	furfural	¹A^'	OCCO cis
2289	C₅H₄O₂	furfural	¹A^'	OCCO trans
2290	C₆H₅O	phenoxy radical	²B₁	C_2v
2291	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2292	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2293	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2294	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2295	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2296	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2297	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2298	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2299	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2300	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2301	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2302	C₆H₅OH	phenol	¹A^'	C_s
2303	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
2304	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2305	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2306	C₅H₈O₂	Acetylacetone	¹A	C₂
2307	C₇H₁₀	Norbornene
2308	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2309	C₆H₁₂O	Oxepane
2310	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2311	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2312	F₂CCCF₂	tetrafluoroallene
2313	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
2314	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2315	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
2316	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
2317	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2318	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2319	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2320	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2321	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2322	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
2323	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
2324	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2325	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2326	C₆H₅Br	bromobenzene	¹A₁	C_2v
2327	C₈H₆	Calicene	¹A₁	C_2v
2328	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2329	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2330	C₈H₆	Pentalene	¹A_g	C_2h
2331	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2332	C₈H₈	cubane	¹A_1G	O_h
2333	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2334	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2335	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2336	CH₃C₆H₄CH₃	paraxylene	¹A_g	C_2h
2337	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2338	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2339	C₈H₁₆	cyclooctane	¹A₁	D_4d
2340	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2341	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D₃
2342	C₈H₁₈	Octane	¹A_G	C_2h
2343	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2344	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2345	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2346	S₄N₄	Tetrasulfur tetranitride
2347	S₈	Octasulfur	¹A₁	D_4d
2348	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2349	C₄H₄N₂O₂	Uracil	¹A^'	C_s
2350	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2351	C₆H₅OCH₃	Anisole	¹A^'	C_s
2352	C₅H₉NO₂	Proline	¹A	C₁
2353	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2354	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2355	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2356	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2357	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2358	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2359	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2360	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
2361	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2362	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2363	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2364	C₆H₄F₂	metadifluorobenzene	¹A₁	C_2v
2365	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2366	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2367	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2368	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2369	C₆H₄Cl₂	1,4-dichlorobenzene
2370	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2371	C₉H₈	Indene	¹A^'	C_s
2372	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2373	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2374	C₉H₂₀	Nonane	¹A₁	C_2v
2375	C(CN)₄	tetracyanomethane	¹A₁	T_d
2376	C₅H₄N₄	purine	¹A	C_s
2377	C₈H₇N	Indole	¹A^'	C_s
2378	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2379	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2380	C₆H₅COOH	benzoic acid	¹A^'	C_s
2381	CH₃COC₆H₅	acetophenone	¹A	C₁
2382	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2383	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2384	C₃F₆	hexafluoropropene
2385	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2386	C₈H₁₈O	1-Octanol
2387	C₁₀H₈	Azulene	¹A₁	C_2v
2388	C₁₀H₈	Azulene	¹A^'	C_s
2389	C₁₀H₈	naphthalene	¹A_g	D_2h
2390	C₁₀H₁₀	bullvalene
2391	C₁₀H₁₆	adamantane	¹A₁	T_d
2392	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2393	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2394	C₁₀H₂₂	Decane	¹A_G	C_2h
2395	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2396	C₄F₆	perfluorobutadiene	¹A	C₂
2397	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2398	C₃F₈	perfluoropropane	¹A₁	C_2v
2399	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2400	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2401	C₁₂H₈	Acenaphthylene	¹A₁	C_2v
2402	C₁₂H₈	biphenylene	¹A_g	D_2h
2403	C₁₂H₁₀	biphenyl	¹A	D₂
2404	C₁₂H₁₀	Heptalene	¹A	C₂
2405	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2406	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2407	S₂F₁₀	disulphur decafluoride
2408	C₁₃H₁₀	Fluorene
2409	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2410	C₁₄H₁₀	Phenanthrene	¹A₁	C_2v
2411	C₁₄H₁₄	Bibenzyl	¹A	C₂
2412	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2413	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2414	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2415	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2416	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2417	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	Cr	Chromium atom	cr
2	Mn	Manganese atom	mn
3	HI⁺	Hydrogen iodide cation	hi+
4	H₂I⁺	Iodonium	h2i+
5	Co	Cobalt atom	cobalt
6	Ni	Nickel atom	ni
7	SbN	Antimony nitride	sbn
8	KI	Potassium Iodide	ki
9	ZnF⁺	Zinc monofluoride cation	znf+
10	SbF	Antimony monofluoride	sbf
11	SbCl	Antimony monochloride	sbcl
12	IO	Iodine monoxide	io
13	HCNN	diazomethyl radical	hcnn
14	NH₂BHNH₂	diaminoborane	nh2bhnh2
15	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
16	CS₂H⁺	Carbon disulfide, protonated	cs2h+
17	HNNO	nitrosoazane	hnno
18	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
19	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
20	C₂H₅I	Ethyl iodide	c2h5i
21	B(CH₃)₃	trimethylborane	bme3
22	C₃H₇N	Azetidine	azet
23	Li₂O₂	dilithium dioxide	li2o2
24	Na₂O₂	disodium dioxide	na2o2
25	C₂H₂CO	cyclopropenone	c2h2co
26	HCCCHO	2-propynal	hcccho
27	H₂CS₃	thiocarbonic acid	h2cs3
28	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
29	Na₂F₂	Sodium Fluoride Dimer	na2f2
30	AlBr₃	Aluminum Bromide	albr3
31	ClO₃	Chlorine trioxide	clo3
32	BrO₃^-	Bromate anion	bro3-
33	AsBr₃	Arsenic tribromide	asbr3
34	CHCl₂I	dichloroiodomethane	chcl2i
35	CHI₃	Iodoform	chi3
36	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
37	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
38	CH₂CFCH₃	2-fluoropropene	2fpro
39	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
40	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
41	C₂H₃N₃	1H-1,2,4-Triazole	c288880
42	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
43	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
44	C₄H₈O	Furan, tetrahydro-	thf
45	C₄H₁₀O⁺	1-Butanol cation	butanol1+
46	CCl₄⁺	Carbon tetrachloride cation	ccl4+
47	CBr₃I	tribromoiododmethane	cbr3i
48	CHClCCHCl	1,3-dichloroallene	chclcchcl
49	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
50	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
51	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
52	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
53	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
54	C₄H₉F	1-fluorobutane	butaf1
55	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
56	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
57	C₆H₆⁺	Benzene cation	c6h6+
58	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
59	C₅H₅N	E-2,4-pentadienenitrile	bdcn
60	Li₂CO₃	Lithium Carbonate	li2co3
61	C₄H₄O₂	2(5H)-Furanone	furanone
62	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
63	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
64	C₂FCl₃	fluorotrichloroethene	c2fcl3
65	SbCl₅	Antimony pentachloride	sbcl5
66	C₇H₈	cycloheptatriene	cht
67	C₇H₈	Quadricyclane	qucy
68	C₆H₅SH	Benzenethiol	phsh
69	C₄H₈O₂S	Sulfolane	sulfolane
70	CH(C₂H₃)₃	trivinyl methane	tvm
71	C₆H₁₂O	hexanal	c6h12o
72	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
73	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
74	C₄O₄^--	squarate dianion	c4o4--
75	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
76	IF₇	Iodine heptafluoride	if7
77	Fe(CO)₅	Iron pentacarbonyl	ipc
78	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
79	C₁₈H₁₂	Tetracene	tetracene

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