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

List of which calculations are completed at MP2=FULL /3-21G

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹A₁	C_2v
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	Sn	Tin atom
127	Sn⁺	Tin cation
128	CH	Methylidyne	²Π_1/2	C_∞v
129	CH	Methylidyne	⁴Σ^-	C_∞v
130	CH^-	methylidyne anion	³Σ	C_∞v
131	CH⁺	Methylidyne cation	¹Σ	C_∞v
132	SiH	Silylidyne	²Π	C_∞v
133	SiH^-	silicon monohydride anion	³Σ	C_∞v
134	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
135	GeH	germylidene	²Π	C_∞v
136	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
137	CH₂	Methylene	³B₁	C_2v
138	CH₂	Methylene	³Σ_G	D_∞h
139	CH₂	Methylene	¹A₁	C_2v
140	CH₂^-	methylene anion	²B₁	C_2v
141	CH₂⁺	methylene cation	²A₁	C_2v
142	CH₂⁺	methylene cation	²Π	D_∞h
143	SiH₂	silicon dihydride	¹A₁	C_2v
144	SiH₂	silicon dihydride	³B₁	C_2v
145	SiH₂^-	silicon dihydride anion	²B₁	C_2v
146	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
147	GeH₂	germylene	¹A₁	C_2v
148	GeH₂^-	germylene anion	²B₁	C_2v
149	CH₃	Methyl radical	²A₁	D_3h
150	CH₃^-	methyl anion	¹A₁	C_3v
151	CH₃⁺	methyl cation	¹A₁^'	D_3h
152	SiH₃	Silyl radical	²A₁	C_3v
153	SiH₃^-	Silyl anion	¹A₁	C_3v
154	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
155	GeH₃	Germyl radical	²A₁	C_3v
156	GeH₃⁺	germyl cation	¹A₁^'	D_3h
157	CD₄	methane-d4	¹A₁	T_d
158	CH₂D₂	methane-d2	¹A₁	C_2v
159	CH₃D	methane-d	¹A₁	C_3v
160	CH₄	Methane	¹A₁	T_d
161	CH₄^-	Methane anion	²A₁	T_d
162	CH₄^-	Methane anion	²A₁	C_3v
163	CH₄⁺	Methane cation	²B₁	C_2v
164	CH₄⁺	Methane cation	²T₂	T_d
165	CH₄⁺	Methane cation	²B₂	D_2d
166	CHD₃	methane-d3	¹A₁	C_3v
167	SiH₂D₂	silane-d2
168	SiH₄	Silane	¹A₁	T_d
169	GeH₄	Germane	¹A₁	T_d
170	SnH₄	Stannane
171	SiH₅⁺	Silane, protonated
172	N	Nitrogen atom	⁴S	K_h
173	N^-	Nitrogen atom anion	³S	K_h
174	N⁺	Nitrogen atom cation	³P	K_h
175	P	Phosphorus atom	⁴S	K_h
176	P^-	Phosphorus atom anion	³P	K_h
177	P⁺	Phosphorus atom cation	³P	K_h
178	V	Vanadium atom	⁴F	K_h
179	V⁺	Vanadium atom cation	⁵D	K_h
180	As	Arsenic atomic	⁴S	K_h
181	As^-	Arsenic anion	³P	K_h
182	As⁺	Arsenic cation	³P	K_h
183	Sb	Antimony atom
184	NH	Imidogen	³Σ^-	C_∞v
185	NH	Imidogen	¹Σ⁺	C_∞v
186	NH^-	Imidogen anion	²Π	C_∞v
187	NH⁺	imidogen cation	²Π	C_∞v
188	PH	phosphorus monohydride	³Σ^-	C_∞v
189	PH	phosphorus monohydride	¹Δ	C_∞v
190	PH^-	phosphorus monohydride anion	²Π	C_∞v
191	PH⁺	phosphorus monohydride cation	²Π	C_∞v
192	AsH	Arsenic monohydride	³Σ	C_∞v
193	AsH	Arsenic monohydride	¹Σ	C_∞v
194	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
195	SbH	Antimony monohydride
196	ND₂	Amidogen-d2	²B₁	C_2v
197	NH₂	Amino radical	²B₁	C_2v
198	NH₂^-	amino anion	¹A₁	C_2v
199	NH₂⁺	Amino cation	³B₁	C_2v
200	NH₂⁺	Amino cation	¹A₁	C_2v
201	PH₂	Phosphino radical	²B₁	C_2v
202	PH₂^-	Phosphino anion	¹A₁	C_2v
203	PH₂⁺	Phosphino cation	¹A₁	C_2v
204	AsH₂	Arsenic dihydride	²A₁	C_2v
205	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
206	ND₃	Ammonia-d3	¹A₁	C_3v
207	NH₃	Ammonia	¹A₁	C_3v
208	NH₃^-	Ammonia anion	²A₁	C_3v
209	NH₃⁺	ammonia cation	²A₂^"	D_3h
210	PH₃	Phosphine	¹A₁	C_3v
211	PH₃⁺	Phosphine cation	²A₁	C_3v
212	AsH₃	Arsine	¹A₁	C_3v
213	AsH₃⁺	Arsine cation	²A₁	C_3v
214	SbH₃	Stibine
215	AsH₄⁺	Arsonium
216	NH₄	Ammonium radical
217	NH₄⁺	ammonium cation	¹A₁	T_d
218	PH₄	Phosphoranyl radical
219	PH₄⁺	phosphonium cation
220	O	Oxygen atom	³S	K_h
221	O^-	Oxygen atom anion	²P	K_h
222	O⁺	Oxygen atom cation	⁴S	K_h
223	S	Sulfur atom	³P	K_h
224	S	Sulfur atom
225	S^-	Sulfur atom anion	²P	K_h
226	S⁺	Sulfur atom cation	⁴S	K_h
227	Se	Selenium atom	³P	K_h
228	Se^-	Selenium atom anion	²P	K_h
229	Se⁺	Selenium atom cation	⁴S	K_h
230	Te	Tellurium atom
231	Te⁺	Tellurium atom cation
232	DO	Hydroxyl-d	²Π	C_∞v
233	OH	Hydroxyl radical	²Π	C_∞v
234	OH^-	hydroxide anion	¹Σ	C_∞v
235	OH⁺	hydoxyl cation	³Σ	C_∞v
236	OH⁺	hydoxyl cation	¹Σ	C_∞v
237	DS	Mercapto-d	²Π	C_∞v
238	HS	Mercapto radical	²Π	C_∞v
239	HS^-	mercapto anion	¹Σ	C_∞v
240	HS⁺	sulfur monohydride cation	³Σ	C_∞v
241	CrH	Chromium hydride	⁶Σ	C_∞v
242	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
243	HSe	Selenium monohydride	²Π	C_∞v
244	HSe^-	selenium monohydride anion	¹Σ	C_∞v
245	HSe⁺	selenium monohydride cation	³Σ	C_∞v
246	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
247	TeH	Telluryl radical
248	D₂O	Deuterium oxide	¹A₁	C_2v
249	H₂O	Water	¹A₁	C_2v
250	H₂O^-	water anion	²A₁	C_2v
251	H₂O^-	water anion	²A^'	C_s
252	H₂O⁺	water cation	²B₁	C_2v
253	HDO	Water-d1	¹A₁	C_2v
254	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
255	H₂S	Hydrogen sulfide	¹A₁	C_2v
256	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
257	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
258	H₂Se	Hydrogen selenide	¹A₁	C_2v
259	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
260	H₂Te	Hydrogen Telluride
261	H₃O⁺	hydronium cation	¹A₁	C_3v
262	H₃S⁺	Sulfonium cation	¹A₁	C_3v
263	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
264	F	Fluorine atom	²P	K_h
265	F^-	Fluorine atom anion	¹S	K_h
266	F⁺	Fluorine atom cation	³S	K_h
267	F⁺	Fluorine atom cation	¹D	K_h
268	Cl	Chlorine atom	²P	K_h
269	Cl^-	Chlorine atom anion	¹S	K_h
270	Cl⁺	Chlorine atom cation	³P	K_h
271	Cl⁺	Chlorine atom cation	¹D	K_h
272	Br	Bromine atom	²P	K_h
273	Br^-	Bromine atom anion	¹S	K_h
274	Br⁺	Bromine atom cation	³P	K_h
275	I	Iodine atom	²P	K_h
276	I^-	Iodine atom anion	¹S	K_h
277	I⁺	Iodine atom cation	³P	K_h
278	DF	Hydrofluoric acid-d	¹Σ	C_∞v
279	HF	Hydrogen fluoride	¹Σ	C_∞v
280	HF^-	hydrogen fluoride anion	²Σ	C_∞v
281	HF⁺	hydrogen fluoride cation	²Π	C_∞v
282	DCl	Hydrochloric acid-d	¹Σ	C_∞v
283	HCl	Hydrogen chloride	¹Σ	C_∞v
284	HCl^-	hydrogen chloride anion	²Σ	C_∞v
285	HCl⁺	hydrogen chloride cation	²Π	C_∞v
286	HBr	hydrogen bromide	¹Σ	C_∞v
287	HBr^-	hydrogen bromide anion	²Σ	C_∞v
288	HBr⁺	hydrogen bromide cation	²Π	C_∞v
289	HI	Hydrogen iodide	¹Σ	C_∞v
290	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
291	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
292	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
293	Ne	Neon atom	¹S	K_h
294	Ne	Neon atom
295	Ne^-	Neon atom anion	²S	K_h
296	Ne⁺	Neon atom cation	²P	K_h
297	Ar	Argon atom	¹S	K_h
298	Ar^-	Argon atom anion	²S	K_h
299	Ar⁺	Argon atom cation	²P	K_h
300	Kr	Krypton atom	¹S	K_h
301	Kr⁺	Krypton cation	²P	K_h
302	Xe	Xenon atom	¹S	K_h
303	HeLi⁺	Helium Lithium cation
304	NeH	neon hydrogen	²Σ	C_∞v
305	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
306	ArH⁺	Argon hydride cation	¹Σ	C_∞v
307	KrH⁺	Protonated Krypton	¹Σ	C_∞v
308	XeH⁺	Xenon, protonated	¹Σ	C_∞v
309	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
310	Li₂	Lithium diatomic	¹Σ_g	D_∞v
311	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
312	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
313	NaLi	lithium sodium	¹Σ	C_∞v
314	NaLi^-	lithium sodium anion	²Σ	C_∞v
315	NaLi⁺	lithium sodium cation	²Σ	C_∞v
316	LiK	Lithium Potassium	¹Σ	C_∞v
317	Na₂	Sodium diatomic	¹Σ_g	D_∞h
318	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
319	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
320	NaK	Sodium Potassium	¹Σ	C_∞v
321	NaK⁺	Sodium Potassium diatomic cation		1
322	K₂	Potassium diatomic	¹Σ_g	D_∞h
323	LiBe	Lithium Beryllium	²Σ	C_∞v
324	LiMg	Lithium magnesium	²Σ	C_∞v
325	NaBe	Sodium Beryllium	²Σ	C_∞v
326	NaMg	Sodium Magnesium	²Σ	C_∞v
327	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
328	Be₂	Beryllium diatomic	³Π_g	D_∞h
329	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
330	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
331	BeMg	Beryllium Magnesium	¹Σ	C_∞v
332	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
333	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
334	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
335	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
336	LiB	Lithium boride	³Π	C_∞v
337	LiAl	Lithium Aluminum
338	NaAl	Sodium aluminum	¹Σ	C_∞v
339	BeB	Beryllium monoboride	²Π	C_∞v
340	B₂	Boron diatomic	³Σ_g	D_∞h
341	B₂	Boron diatomic	¹Σ_g	D_∞h
342	B₂	Boron diatomic	⁵Σ_u	D_∞h
343	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
344	B₂⁺	Boron diatomic cation	²Π	D_∞h
345	BAl	Boron Aluminum	³Σ	C_∞v
346	Al₂	Aluminum diatomic	³Σ_g	D_∞h
347	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
348	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
349	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
350	BGa	Boron Gallium	³Σ	C_∞v
351	AlGa	Aluminum Gallium	³Σ	C_∞v
352	AlGa	Aluminum Gallium	¹Σ	C_∞v
353	Ga₂	Gallium diatomic	³P_iu
354	HBBH	Diborane(2)	³Σ_G	D_∞h
355	LiBH₄	Lithium borohydride	¹A₁	C_3v
356	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
357	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
358	B₂H₆	Diborane	¹A_g	D_2h
359	B₂H₆⁺	Diborane cation
360	Al₂H₆	dialane	¹A_G	D_2h
361	Ga₂H₆	digallane	¹A_G	D_2h
362	LiC	Lithium Carbide	⁴Σ	C_∞v
363	BeC	Beryllium Carbide	³Σ^-	C_∞v
364	BeC	Beryllium Carbide
365	CaC	Calcium monocarbide
366	BC	boron monocarbide	⁴Σ^-	C_∞v
367	BC	boron monocarbide	²Π	C_∞v
368	BC^-	boron monocarbide anion	³Π_u	C_∞v
369	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
370	BC⁺	boron monocarbide cation	³Σ	C_∞v
371	BC⁺	boron monocarbide cation	¹Σ	C_∞v
372	AlC	Aluminum carbide	⁴Σ	C_∞v
373	BSi	Boron silicide	⁴Σ	C_∞v
374	BSi	Boron silicide	²Σ	C_∞v
375	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
376	C₂	Carbon diatomic	³Π_u	D_∞h
377	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
378	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
379	C₂⁺	carbon diatomic cation	²Π	D_∞h
380	SiC	silicon monocarbide	³Σ	C_∞v
381	SiC	silicon monocarbide	¹Σ	C_∞v
382	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
383	SiC⁺	silicon monocarbide cation	²Π	C_∞v
384	Si₂	Silicon diatomic	³Σ_g	D_∞h
385	Si₂	Silicon diatomic	¹Σ_g	D_∞h
386	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
387	Si₂⁺	silcon diatomic cation	²Π	D_∞h
388	GeC	Germanium monocarbide	¹Σ	C_∞v
389	GeC	Germanium monocarbide
390	SiGe	Silicon Germanium
391	Ge₂	Germanium diatomic	³Σ_g	D_∞h
392	C₂H	Ethynyl radical	²Σ	C_∞v
393	C₂H^-	Ethynyl anion	¹Σ	C_∞v
394	C₂H⁺	Ethynyl cation	³Π	C_∞v
395	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
396	ZnCH₂	Zinc methylene	³B₁	C_2v
397	ZnCH₂	Zinc methylene	¹A₁	C_2v
398	ZnCH₂	Zinc methylene	¹A^'	C_s
399	C₂H₂	Acetylene	¹Σ_g	D_∞h
400	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
401	C₂H₂⁺	acetylene cation
402	CCH₂	vinylidene	¹A₁	C_2v
403	CCH₂	vinylidene	³B₂	C_2v
404	H₂CC^-	vinylidene anion
405	HCCH^-	acetylene anion
406	HCCH^-	acetylene anion
407	Si₂H₂	disilyne
408	Si₂H₂	disilyne
409	Si₂H₂	disilyne
410	Si₂H₂	disilyne
411	CH₃Li	methyl lithium	¹A₁	C_3v
412	CuCH₃	monomethyl copper	¹A₁	C_3v
413	ZnCH₃	Zinc monomethyl	²A₁	C_3v
414	CH₂BH	methyleneborane	¹A₁	C_2v
415	C₂H₃	vinyl	²A^'	C_s
416	C₂H₃^-	vinyl anion	¹A^'	C_s
417	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
418	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
419	C₂H₄	Ethylene	¹A_g	D_2h
420	C₂H₄^-	Ethylene anion	²B_2g	D_2h
421	C₂H₄^-	Ethylene anion	²A_g	C_2h
422	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
423	C₂H₄⁺	Ethylene cation	²B₃	D₂
424	CH₃CH	methylmethylene	³A^"	C_s
425	CH₂SiH₂	silaethylene	¹A₁	C_2v
426	Si₂H₄	Disilene
427	Si₂H₄	Disilene
428	Si₂H₄	Disilene
429	CH₃BH₂	methylborane	¹A^'	C_s
430	C₂H₅	Ethyl radical	²A^'	C_s
431	C₂H₅^-	Ethyl anion	¹A^'	C_s
432	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
433	C₂H₆	Ethane	¹A_1g	D_3d
434	C₂H₆	Ethane	¹A₁^'	D_3h
435	C₂H₆⁺	ethane cation	²B_g	C_2h
436	C₂H₆⁺	ethane cation	²A_g	C_i
437	CH₃SiH₃	methyl silane	¹A₁	C₃
438	Si₂H₆	disilane	¹E_u	D_3d
439	GeH₃CH₃	methyl germane	¹A₁	C_3v
440	C₂H₇⁺	Ethane, protonated	¹A	C₂
441	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
442	LiN	Lithium Nitride	³Σ	C_∞v
443	LiN	Lithium Nitride	¹Σ	C_∞v
444	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
445	LiP	Lithium monophosphide
446	LiP	Lithium monophosphide
447	BeN	Beryllium mononitride	⁴Σ	C_∞v
448	BeN	Beryllium mononitride	²Π	C_∞v
449	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
450	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
451	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
452	MgN	Magnesium Nitride
453	MgN	Magnesium Nitride
454	BN^-	boron nitride anion	²Σ	C_∞v
455	AlN^-	aluminum mononitride anion	²Σ	C_∞v
456	AlN⁺	aluminum mononitride cation	²Π	C_∞v
457	BP	Boron monophosphide	³Π	C_∞v
458	BP	Boron monophosphide	¹Σ	C_∞v
459	AlP	Aluminum monophosphide	³Σ	C_∞v
460	AlP	Aluminum monophosphide	³Π	C_∞v
461	AlP	Aluminum monophosphide	¹Σ	C_∞v
462	GaN	Gallium mononitride	³Π	C_∞v
463	GaN	Gallium mononitride	¹Σ	C_∞v
464	GaP	Gallium monophosphide	³Σ	C_∞v
465	GaP	Gallium monophosphide	¹Σ	C_∞v
466	GaAs	Gallium arsenide	³Π
467	GaAs	Gallium arsenide	¹Σ
468	BN	boron nitride	³Π	C_∞v
469	BN	boron nitride	¹Σ	C_∞v
470	BN⁺	boron nitride cation	²Π	C_∞v
471	AlN	Aluminum nitride	³Π_i	C_∞v
472	AlN	Aluminum nitride	¹Σ	C_∞v
473	CN	Cyano radical	²Σ	C_∞v
474	CN^-	cyanide anion	¹Σ	C_∞v
475	CN⁺	Cyano cation	¹Σ	C_∞v
476	CP	Carbon monophosphide	²Σ	C_∞v
477	CP^-	carbon monophosphide anion	¹Σ	C_∞v
478	CP⁺	carbon monophosphide cation	³Σ	C_∞v
479	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
480	SiN	Silicon nitride	²Σ	C_∞v
481	SiN^-	silicon mononitride anion	¹Σ	C_∞v
482	SiN⁺	silicon mononitride cation	³Π	C_∞v
483	SiP	Silicon monophosphide	²Π	C_∞v
484	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
485	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
486	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
487	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
488	N₂	Nitrogen diatomic
489	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
490	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
491	PN	Phosphorus mononitride	¹Σ	C_∞v
492	PN^-	phosphorus nitride anion	²Π	C_∞v
493	PN⁺	phosphorus nitride cation	²Π	C_∞v
494	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
495	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
496	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
497	AsN	Arsenic mononitride	¹Σ	C_∞v
498	AsP	Arsenic monophosphide	¹Σ	C_∞v
499	As₂	Arsenic diatomic	¹Σ_g	D_∞h
500	HNB	hydrogen nitrogen boron	²Σ	C_∞v
501	HNC	hydrogen isocyanide	¹Σ	C_∞v
502	HCN	Hydrogen cyanide	¹Σ	C_∞v
503	HCN^-	Hydrogen cyanide anion	²A^'	C_s
504	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
505	HNC⁺	hydrogen isocyanide cation
506	HCP	Phosphaethyne	¹Σ	C_∞v
507	HCP⁺	Phosphaethyne cation
508	NNH	Dinitrogen monohydride	²A^'	C_s
509	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
510	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
511	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
512	LiNH₂	lithium amide
513	HBNH	Boranimine	¹Σ	C_∞v
514	CNH₂	Aminomethylidyne radical	²B₂	C_2v
515	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
516	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
517	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
518	HCNH	methyleneazane	²A^'	CS cis
519	HCNH	methyleneazane	²A^'	CS trans
520	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
521	H₂NN	Isodiazene
522	N₂H₂	(E)-diazene	¹A_g	C_2h
523	N₂H₂	(Z)-Diazene	¹A₁	C_2v
524	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
525	CH₂NH	Methanimine	¹A^'	C_s
526	CH₂NH⁺	Methanimine cation
527	CHNH₂	aminomethylene
528	CHNH₂⁺	Aminocarbene cation
529	CH₂PH	Phosphaethene	¹A^'	C_s
530	BH₂NH₂	Boranamine
531	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
532	N₂H₄	Hydrazine	¹A	C₂
533	N₂H₄⁺	hydrazine cation	²A_G	C_2h
534	P₂H₄	Diphosphine	¹A	C₂
535	CH₃NH₂	methyl amine	¹A^'	C_s
536	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
537	CH₃PH₂	Methyl phosphine	¹A^'	C_s
538	SiH₃NH₂	Silane, amino
539	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
540	BH₃PH₃	borane phosphine
541	BH₃NH₃	borane ammonia	¹A₁	C_3v
542	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
543	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
544	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
545	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
546	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
547	N₂H₇⁺	ammonia ammonium dimer
548	LiO	lithium oxide	²Σ	C_∞v
549	LiO^-	lithium oxide anion	¹Σ	C_∞v
550	LiO^-	lithium oxide anion	³Σ	C_∞v
551	LiO⁺	lithium oxide cation	³Σ	C_∞v
552	LiO⁺	lithium oxide cation	¹Σ	C_∞v
553	LiS	Lithium monosulfide	²Π	C_∞v
554	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
555	NaO	sodium monoxide	²Σ	C_∞v
556	NaO^-	sodium oxide anion	¹Σ	C_∞v
557	NaO⁺	sodium oxide cation	³Σ	C_∞v
558	KO	Potassium monoxide	²Σ	C_∞v
559	KO⁺	Potassium monoxide cation	³Σ	C_∞v
560	NaS	Sodium sulfide	²Π	C_∞v
561	LiSe	Lithium monoselenide
562	BeO	beryllium oxide	¹Σ	C_∞v
563	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
564	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
565	BeS	beryllium sulfide	¹Σ	C_∞v
566	MgO	magnesium oxide	¹Σ⁺	C_∞v
567	MgO^-	magnesium oxide anion	²Σ	C_∞v
568	MgO⁺	magnesium oxide cation	²Π	C_∞v
569	CaO	Calcium monoxide	¹Σ	C_∞v
570	MgS	magnesium sulfide	¹Σ	C_∞v
571	MgS^-	magnesium sulfide anion	²Σ	C_∞v
572	MgS⁺	magnesium sulfide cation	²Π	C_∞v
573	CaS	Calcium sulfide	¹Σ	C_∞v
574	ZnO	zinc monoxide	¹Σ	C_∞v
575	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
576	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
577	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
578	BO	boron monoxide	²Σ	C_∞v
579	BO^-	boron monoxide anion	¹Σ	C_∞v
580	AlO	Aluminum monoxide	²Σ	C_∞v
581	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
582	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
583	BS	boron sulfide	²Σ	C_∞v
584	BS^-	boron monosulfide anion	¹Σ	C_∞v
585	BS⁺	boron monosulfide cation	¹Σ	C_∞v
586	AlS	Aluminum sulfide	²Σ	C_∞v
587	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
588	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
589	ScO	Scandium monoxide	²Σ	C_∞v
590	GaO	Gallium monoxide	²Σ	C_∞v
591	GaS	Gallium monosulfide
592	BO⁺	boron monoxide cation	¹Σ	C_∞v
593	CO	Carbon monoxide	¹Σ	C_∞v
594	CO	Carbon monoxide	³Π	C_∞v
595	CO^-	carbon monoxide anion	²Π	C_∞v
596	CO⁺	carbon monoxide cation	²Σ	C_∞v
597	CS	carbon monosulfide	¹Σ	C_∞v
598	CS^-	carbon monosulfide anion	²Π	C_∞v
599	CS⁺	carbon monosulfide cation	²Σ	C_∞v
600	SiO	Silicon monoxide	¹Σ	C_∞v
601	SiO^-	silicon monoxide anion	²Π	C_∞v
602	SiO⁺	silicon monoxide cation	²Σ	C_∞v
603	SiS	silicon monosulfide	¹Σ	C_∞v
604	SiS^-	silicon monosulfide anion	²Π	C_∞v
605	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
606	TiO	Titanium monoxide	³Δ	C_∞v
607	CSe	Carbon monoselenide	¹Σ	C_∞v
608	CSe^-	Carbon monoselenide anion	²Π	C_∞v
609	GeO	Germanium monoxide	¹Σ	C_∞v
610	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
611	GeS	Germanium monosulfide	¹Σ	C_∞v
612	SiSe	Silicon Monoselenide
613	SiSe⁺	Silicon Monoselenide cation
614	GeSe	Germanium monoselenide
615	NO	Nitric oxide	²Π	C_∞v
616	NO^-	nitric oxide anion	³Σ	C_∞v
617	NO^-	nitric oxide anion	¹Δ	C_∞v
618	NO⁺	nitric oxide cation	¹Σ	C_∞v
619	NS	Mononitrogen monosulfide	²Π	C_∞v
620	NS^-	nitrogen sulfide anion	³Σ	C_∞v
621	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
622	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
623	PO	Phosphorus monoxide	²Π	C_∞v
624	PO^-	phosphorus monoxide anion	³Σ	C_∞v
625	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
626	PS	phosphorus sulfide	²Σ	C_∞v
627	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
628	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
629	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
630	VO	Vanadium monoxide	⁴Σ^-
631	AsO	Arsenic monoxide	²Π	C_∞v
632	NSe	Nitrogen monoselenide	²Π	C_∞v
633	AsS	Arsenic monosulfide	²Π	C_∞v
634	PSe	Phosphorus monoselenide	²Π	C_∞v
635	AsSe	Arsenic monoselenide	²Π	C_∞v
636	O₂	Oxygen diatomic	³Σ_g	D_∞h
637	O₂	Oxygen diatomic	¹Δ_g	D_∞h
638	O₂^-	oxygen diatomic anion	²Π	D_∞h
639	O₂^--	dioxygen dianion
640	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
641	SO	Sulfur monoxide	³Σ	C_∞v
642	SO	Sulfur monoxide	¹Σ	C_∞v
643	SO^-	sulfur monoxide anion	²Π	C_∞v
644	SO⁺	sulfur monoxide cation	²Π	C_∞v
645	S₂	Sulfur diatomic	³Σ_g	D_∞h
646	S₂	Sulfur diatomic	¹Σ	D_∞h
647	S₂^-	sulfur diatomic anion	²Π	D_∞h
648	SeO	Selenium monoxide	³Σ	C_∞v
649	SeO	Selenium monoxide	¹?	C_∞v
650	SeO^-	selenium monoxide anion	²Π	C_∞v
651	SeO⁺	selenium monoxide cation	²Π	C_∞v
652	SeS	Selenium monosulfide	³Σ	C_∞v
653	SeS^-	selenium monosulfide anion	²Π	C_∞v
654	SeS⁺	selenium monosulfide cation	²Π	C_∞v
655	TeO	Tellurium monoxide
656	Se₂	Selenium diatomic	³Σ_g	D_∞h
657	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
658	Se₂^-	selenium diatomic anion	²Π	D_∞h
659	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
660	Te₂	Tellurium diatomic
661	LiOH	lithium hydroxide	¹Σ	C_∞v
662	NaOH	sodium hydroxide	¹Σ	C_∞v
663	KOH	Potassium hydroxide	¹Σ	C_∞v
664	BeOH	beryllium monohydroxide	²A^'	C_s
665	BeOH	beryllium monohydroxide	²Σ	C_∞v
666	MgOH	magnesium hydroxide	²A^'	C_s
667	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
668	HBO	Boron hydride oxide	¹Σ	C_∞v
669	HBS	hydrogen boron sulfide	¹Σ	C_∞v
670	COH	Hydroxymethylidyne
671	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
672	HCO	Formyl radical	²A^'	C_s
673	HCO^-	formyl anion	¹A^'	C_s
674	HCO⁺	Formyl cation	¹Σ	C_∞v
675	HCS	Thioformyl radical	²A^'	C_s
676	HCS^-	Thioformyl anion	¹A^'	C_s
677	HCS⁺	Thioformyl cation	¹Σ	C_∞v
678	HNO	Nitrosyl hydride	¹A^'	C_s
679	HNO^-	Nitrosyl hydride anion	²A^"	C_s
680	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
681	NOH	Hydroxyimidogen	³A^"	C_s
682	NOH⁺	O-protonated nitric oxide	²A^'	C_s
683	HNS	Sulfur imide	¹A^'	C_s
684	HNS^-	Sulfur imide anion	²A	C_s
685	HO₂	Hydroperoxy radical	²A^"	C_s
686	HO₂^-	Hydroperoxy anion	¹A^'	C_s
687	HO₂⁺	Hydroperoxy cation	³A^"	C_s
688	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
689	HSO⁺	Sulfur Monoxide, S-protonated
690	SOH	Sulfur Hydroxide
691	SOH⁺	Sulfur Monoxide, protonated
692	HS₂	Thiosulfeno radical	²A^"	C_s
693	H₂CO	Formaldehyde	¹A₁	C_2v
694	H₂CO^-	formaldehyde anion	²A^'	C_s
695	H₂CO^-	formaldehyde anion
696	H₂CO⁺	formaldehyde cation	²B₂	C_2v
697	HOCH	hydroxycarbene	¹A^'	CS trans
698	HOCH	hydroxycarbene	¹A^'	CS cis
699	H₂CS	Thioformaldehyde	¹A₁	C_2v
700	H₂CS^-	thioformaldehyde anion
701	H₂CS^-	thioformaldehyde anion
702	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
703	H₂CSe	Selenoformaldehyde
704	H₂NO	nitroxide	²B₁	C_2v
705	H₂NO	nitroxide	²A^'	C_s
706	H₂O₂	Hydrogen peroxide	¹A	C₂
707	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
708	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
709	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
710	H₂OO	water oxide
711	HOSH	hydrogen thioperoxide
712	H₂S₂	Disulfane	¹A	C₂
713	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
714	H₂Se₂	hydrogen diselenide
715	CH₂OH	Hydroxymethyl radical	²A	C₁
716	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
717	CH₃O	Methoxy radical	²A^'	C₁
718	CH₃O^-	methoxy anion	¹A₁	C_3v
719	CH₃O⁺	Methoxy cation	³A₁	C_3v
720	CH₃S	thiomethoxy	²A^'	C_3v
721	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
722	NH₂OH	hydroxylamine	¹A^'	C_s
723	NH₂OH⁺	Hydroxylamine cation
724	NH₃O	Ammonia Oxide	¹A₁	C_3v
725	H₂POH	Phosphinous acid	¹A₁^'	CS trans
726	H₂POH	Phosphinous acid	¹A₁^'	CS cis
727	H₃PO	Phosphine oxide	¹A₁	C_3v
728	NH₂SH	Thiohydroxylamine
729	NH₂SH	Thiohydroxylamine
730	NH₃S	sulfidoazane
731	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
732	CH₃OH	Methyl alcohol	¹A^'	C_s
733	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
734	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
735	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
736	CH₃OH⁺	Methyl alcohol cation	²A	C₁
737	CH₃SH	Methanethiol	¹A^'	C_s
738	CH₃SH⁺	Methanethiol cation	²A^"	C_s
739	SiH₃OH	silanol
740	CH₃SeH	Methane selenol	¹A^'	C_s
741	NH₂OH₂⁺	protonated hydroxylamine
742	NH₃OH⁺	N-protonated hydroxylamine
743	H₂OH₂O	water dimer	¹A^'	C_s
744	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
745	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
746	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
747	LiF	lithium fluoride	¹Σ	C_∞v
748	LiCl	lithium chloride	¹Σ	C_∞v
749	LiCl^-	lithium chloride anion	²Σ	C_∞v
750	LiCl⁺	lithium chloride cation	²Π	C_∞v
751	NaF	sodium fluoride	¹Σ	C_∞v
752	NaF^-	sodium fluoride anion	²Σ	C_∞v
753	NaF⁺	sodium fluoride cation	²Σ	C_∞v
754	KF	Potassium Fluoride	¹Σ	C_∞v
755	NaCl	Sodium Chloride	¹Σ	C_∞v
756	NaCl^-	sodium chloride anion	²Σ	C_∞v
757	NaCl⁺	sodium chloride cation	²Π	C_∞v
758	KCl	Potassium Chloride	¹Σ	C_∞v
759	CuF	Copper monofluoride	¹Σ	C_∞v
760	LiBr	Lithium Bromide	¹Σ	C_∞v
761	LiBr^-	lithium bromide anion	²Σ	C_∞v
762	LiBr⁺	lithium bromide cation	²Π	C_∞v
763	CuCl	Copper monochloride	¹Σ	C_∞v
764	NaBr	Sodium Bromide	¹Σ	C_∞v
765	NaBr^-	sodium bromide anion	²Σ	C_∞v
766	NaBr⁺	sodium bromide cation	²Π	C_∞v
767	KBr	Potassium Bromide	¹Σ	C_∞v
768	LiI	Lithium Iodide
769	NaI	Sodium Iodide
770	LiF^-	lithium fluoride anion	²Σ	C_∞v
771	LiF⁺	lithium fluoride cation	²Π	C_∞v
772	BeF	Beryllium monofluoride	²Σ	C_∞v
773	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
774	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
775	BeCl	beryllium monochloride	²Σ	C_∞v
776	MgF	Magnesium monofluoride	²Σ	C_∞v
777	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
778	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
779	CaF	Calcium monofluoride	²Σ	C_∞v
780	MgCl	magnesium monochloride	²Σ	C_∞v
781	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
782	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
783	CaCl	calcium monochloride	²Σ	C_∞v
784	TiCl	Titanium Monochloride	⁴Σ	C_∞v
785	ZnF	Zinc monofluoride	²Σ	C_∞v
786	ZnCl	Zinc monochloride	²Σ	C_∞v
787	CaBr	Calcium monobromide
788	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
789	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
790	BF	Boron monofluoride	¹Σ	C_∞v
791	BF^-	Boron monofluoride anion	²Π	C_∞v
792	BF⁺	Boron monofluoride cation	²Σ	C_∞v
793	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
794	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
795	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
796	BCl	boron monochloride	¹Σ	C_∞v
797	BCl^-	boron monochloride anion	²Π	C_∞v
798	BCl⁺	boron monochloride cation	²Σ	C_∞v
799	AlCl	Aluminum monochloride	¹Σ	C_∞v
800	AlCl^-	aluminum monochloride anion	²Π	C_∞v
801	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
802	ScF	Scandium monofluoride	¹Σ	C_∞v
803	BBr	Boron monobromide	¹Σ	C_∞v
804	GaF	Gallium monofluoride	¹Σ	C_∞v
805	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
806	AlBr	Aluminum monobromide
807	GaCl	Gallium monochloride	¹Σ_G	C_∞v
808	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
809	AlI	Aluminum monoiodide
810	GaBr	Gallium monobromide
811	CF	Fluoromethylidyne	²Π	C_∞v
812	CF^-	carbon monofluoride anion	³Σ	C_∞v
813	CF^-	carbon monofluoride anion	¹Σ	C_∞v
814	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
815	CCl	carbon monochloride	²Π	C_∞v
816	CCl^-	carbon monochloride anion	³Σ	C_∞v
817	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
818	SiF	silicon monofluoride	²Π	C_∞v
819	SiF^-	silicon monofluoride anion	³Σ	C_∞v
820	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
821	SiCl	Clorosilylidyne	²Π	C_∞v
822	SiCl^-	silicon monochloride anion	³Σ	C_∞v
823	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
824	CBr	Carbon monobromide	²Π	C_∞v
825	GeF	Germanium monofluoride	²Π	C_∞v
826	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
827	GeCl	Germanium monochloride	²Π	C_∞v
828	GeCl⁺	Germanium monochloride cation
829	SiBr	Silicon monobromide	²Π	C_∞v
830	SiBr⁺	Silicon monobromide cation
831	NF	nitrogen fluoride	³Σ	C_∞v
832	NF	nitrogen fluoride	¹Σ	C_∞v
833	NF^-	nitrogen monofluorine anion	²Π	C_∞v
834	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
835	NCl	nitrogen monochloride	³Σ	C_∞v
836	NCl	nitrogen monochloride	¹Σ	C_∞v
837	NCl^-	nitrogen monochloride anion	²Π	C_∞v
838	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
839	PF	phosphorus monofluoride	³Σ	C_∞v
840	PF	phosphorus monofluoride	¹Δ	C_∞v
841	PF^-	phosphorus monofluoride anion	²Π	C_∞v
842	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
843	PCl	phosphorus chloride	³Σ	C_∞v
844	PCl	phosphorus chloride	¹Σ	C_∞v
845	PCl^-	phosphorus monochloride anion	²Π	C_∞v
846	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
847	AsF	Arsenic monofluoride	³Σ	C_∞v
848	AsF	Arsenic monofluoride	¹Δ	C_∞v
849	NBr	nitrogen monobromide	³Σ^-	C_∞v
850	AsCl	Arsenic monochloride	³Σ	C_∞v
851	PBr	Phosphorus monobromide
852	FO	Oxygen monofluoride	²Π	C_∞v
853	FO^-	flourine oxide anion	¹Σ	C_∞v
854	FO⁺	fluorine monoxide cation	³Σ	C_∞v
855	ClO	Monochlorine monoxide	²Π	C_∞v
856	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
857	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
858	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
859	SF	Monosulfur monofluoride	²Π	C_∞v
860	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
861	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
862	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
863	SCl	sulfur monochloride	²Π	C_∞v
864	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
865	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
866	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
867	BrO	Bromine monoxide	²Π	C_∞v
868	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
869	BrO⁺	Bromine monoxide cation
870	SeF	Selenium monofluoride	²Π	C_∞v
871	SBr	Sulfur monobromide radical
872	SBr⁺	Sulfur monobromide cation
873	SeCl	Selenium monochloride	²Π	C_∞v
874	IO	Iodine monoxide
875	SeBr	Selenium monobromide
876	BrCl	Bromine monochloride	¹Σ	C_∞v
877	F₂	Fluorine diatomic	¹Σ_g	D_∞h
878	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
879	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
880	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
881	ClF^-	clorine monofluoride anion	²Σ	C_∞v
882	ClF⁺	clorine monofluoride cation	²Π	C_∞v
883	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
884	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
885	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
886	BrF	Bromine monofluoride	¹Σ	C_∞v
887	BrF^-	bromine fluoride anion	²Σ	C_∞v
888	BrF⁺	bromine fluoride cation	²Π	C_∞v
889	BrCl^-	bromine chloride anion	²Σ	C_∞v
890	BrCl⁺	bromine chloride cation	²Π	C_∞v
891	IF	Iodine monofluoride	¹Σ	C_∞v
892	Br₂	Bromine diatomic	¹Σ_g	D_∞h
893	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
894	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
895	ICl	Iodine monochloride	¹Σ	C_∞v
896	IBr	Iodine monobromide	¹Σ	C_∞v
897	I₂	Iodine diatomic	¹Σ_g	D_∞h
898	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
899	HCF	Fluoromethylene	¹A^'	C_s
900	HCF	Fluoromethylene	³A^"	C_s
901	HCCl	Chloromethylene	¹A^'	C_s
902	HCCl	Chloromethylene	³A^"	C_s
903	HSiF	fluorosilylene
904	HSiCl	Chlorosilylene
905	HSiBr	monobromosilylene
906	CHBr	bromomethylene	¹A^'	C_s
907	CHBr	bromomethylene	³A^"	C_s
908	HOF	Hypofluorous acid	¹A^'	C_s
909	DOCl	Hypochlorous acid-d	¹A^'	C_s
910	HOCl	hypochlorous acid	¹A^'	C_s
911	HOCl⁺	hypochlorous acid cation
912	HOBr	Hypobromous acid	¹A^'	C_s
913	HOBr⁺	Hypobromous acid cation	²A^"	C_s
914	HOI	Hypoiodous acid
915	F₂H⁺	Fluorine, protonated	¹A^'	C_s
916	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
917	ClFH⁺	Chlorine fluoride, F-protonated
918	FClH⁺	Chlorine fluoride, Cl-protonated
919	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
920	CH₂Br	bromomethyl radical	²A^'	C_s
921	CH₂Br	bromomethyl radical
922	CH₂F	fluoromethyl radical	²A	C_s
923	CH₂F⁺	fluoromethyl cation
924	CH₂Cl⁺	chloromethyl cation
925	CH₂Cl	chloromethyl radical	²A^'	C_s
926	CH₂Cl	chloromethyl radical	²B₁	C_2v
927	NH₂F	monofluoroamine	¹A^'	C_s
928	NH₂Cl	chloramine	¹A^'	C_s
929	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
930	CH₃F⁺	methyl fluoride cation
931	CD₃F	methylfluoride-d3	¹A₁	C_3v
932	CH₃F	Methyl fluoride	¹A₁	C_3v
933	CD₃Cl	methyl chloride d3	¹A₁	C_3v
934	CH₃Cl	Methyl chloride	¹A₁	C_3v
935	CH₃Cl⁺	Methyl chloride cation
936	SiH₃F	monofluorosilane	¹A₁	C_3v
937	SiH₃Cl	chlorosilane	¹A₁	C₁
938	CH₃Br	methyl bromide	¹A₁	C_3v
939	GeH₃F	monofluorogermane
940	GeH₃Cl	monochlorogermane
941	SiH₃Br	bromosilane	¹A₁	C_3v
942	CH₃I	methyl iodide	¹A₁	C_3v
943	SiH₃I	Silyl Iodide
944	NH₃Cl⁺	protonated monochloroammonia
945	CH₃ClH⁺	methyl chloride, protonated
946	NH₄Cl	Ammonium chloride
947	LiNe⁺	Lithium Neon cation
948	Ne₂	Neon diatomic	¹Σ_g	D_∞h
949	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
950	Ar₂	Argon diatomic	¹S_g	D_∞h
951	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
952	Li₃	Lithium trimer	²B₂	C_2v
953	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
954	C₃	carbon trimer	¹Σ_g	D_∞h
955	C₃	carbon trimer	¹A₁	C_2v
956	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
957	SiC₂	Silicon dicarbide
958	C₃H₃	cyclopropenyl radical	²A^'	C_s
959	C₃H₃	Propargyl radical	²B₁	C_s
960	C₃H₃^-	Propargyl anion	¹A^'	C_s
961	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
962	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
963	C₃H₄	cyclopropene	¹A₁	C_2v
964	CH₂CCH₂	allene	¹A₁	D_2d
965	CH₃CCH	propyne	¹A^'	C_3v
966	C₃H₅	Allyl radical	²A₂	C_2v
967	C₃H₅⁺	Allyl cation	¹A₁	C_2v
968	CH₃CHCH	1-propenyl radical	²A^'	C_s
969	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
970	C₃H₆	Cyclopropane	¹A₁^'	D_3h
971	CH₂CHCH₃	Propene	¹A^'	C_s
972	C₃H₇	n-Propyl radical	²A^"	C₁
973	C₃H₇⁺	cyclopropane, protonated
974	CH₃CHCH₃	Isopropyl radical	²A	C₂
975	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
976	C₃H₈	Propane	¹A₁	C_2v
977	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
978	Si₃H₈	trisilane
979	LiCN	lithium cyanide	¹Σ	C*V LiCN
980	LiCN	lithium cyanide	¹A^'	C_s
981	LiCN	lithium cyanide	¹Σ	C*V LiNC
982	NaCN	Sodium Cyanide	¹Σ	C_∞v
983	NaCN	Sodium Cyanide	¹A	C_s
984	NaCN	Sodium Cyanide	¹Σ	C_∞v
985	KCN	Potassium cyanide	¹Σ	C_∞v
986	KCN	Potassium cyanide	¹Σ	C_∞v
987	KCN	Potassium cyanide	¹A^'	C_s
988	ZnCN	Zinc monocyanide	²Σ	C_∞v
989	ZnNC	Zinc isocyanide	²Σ	C_∞v
990	AlCN	Aluminum monocyanide
991	AlNC	Aluminum isocyanide
992	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
993	CNN	Diazocarbene
994	NCN	Cyanoimidogen	³Σ_g	D_∞h
995	NCN	Cyanoimidogen	¹Σ_g	D_∞h
996	N₃	azide radical	²Π_g	D_∞h
997	N₃^-	azide anion	¹Σ_G	D_∞h
998	N₃⁺	azide cation	³Σ_g	D_∞h
999	N₃⁺	azide cation	³Σ	C_∞v
1000	HCCN	cyanomethylene	³A^"	C_s
1001	HCCN	cyanomethylene	³Σ	C_∞v
1002	HCCN	cyanomethylene
1003	HN₃	hydrogen azide	¹A^'	C_s
1004	HN₃⁺	Hydrazoic acid cation
1005	HNCNH	diiminomethane	¹A	C₂
1006	CH₂N₂	diazirine	¹A₁	C_2v
1007	CH₂NN	diazomethane	¹A₁	C_2v
1008	NH₂CN	cyanamide	¹A₁	C_2v
1009	HNNNH⁺	1,2-Triazadienium
1010	NH₂NN⁺	hydrazoic acid, protonated
1011	CH₃CN	Acetonitrile	¹A₁	C_3v
1012	CH₃CN^-	acetonitrile anion	²E	C_3v
1013	CH₃CN^-	acetonitrile anion	²A^'	C_s
1014	CH₃CN⁺	Acetonitrile cation	²E	C_3v
1015	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
1016	CH₃NC	methyl isocyanide	¹A₁	C_3v
1017	CHNCH₂	2H-Azirine
1018	CHNHCH	1H-Azirine
1019	H₂CCNH	Ethenimine
1020	H₂CNCH	methyleneaminomethylene
1021	HCCNH₂	Ethynamine
1022	HCNCH₂⁺	2H-Azirine cation
1023	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
1024	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
1025	NH₂CNH⁺	cyanamide, cn protonated
1026	NH₃CN⁺	cyanamide, amine protonated
1027	CH₂CHNH	vinylazine	²A^"	CS cis
1028	CH₂CHNH	vinylazine	²A^"	CS trans
1029	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1030	NHCHNH₂	aminomethanimine	¹A	C₁
1031	C₂H₅N	Aziridine	¹A^'	C₁
1032	CH₂CHNH₂	aminoethene	¹A	C₁
1033	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1034	CH₃CHNH	ethanimine	¹A^'	CS NH up
1035	CH₃CHNH	ethanimine	¹A^'	CS NH down
1036	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
1037	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1038	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1039	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1040	CH₃CH₂NH₂	Ethylamine
1041	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1042	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1043	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
1044	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
1045	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1046	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1047	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1048	Li₂S	dilithium sulfide	¹A₁	C_2v
1049	Na₂O	disodium monoxide	¹Σ_g	Linear
1050	Na₂O	disodium monoxide	¹A₁	C_2v
1051	Na₂S	Sodium sulfide
1052	Na₂S	Sodium sulfide
1053	LiO₂	Lithium dioxide
1054	NaO₂	Sodium superoxide
1055	CCO	Dicarbon monoxide	³Σ	C_∞v
1056	CCO	Dicarbon monoxide	¹Π	C_∞v
1057	CNO^-	fulminate	¹Σ	C_∞v
1058	NCO	isocyanato radical	²Π	C_∞v
1059	NCO^-	cyanate	¹Σ	C_∞v
1060	SCN	thiocyanato radical	²Π	C_∞v
1061	SCN^-	thiocyanide anion	¹Σ	C_∞v
1062	BO₂	Boron dioxide	²A^'	D_∞h
1063	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1064	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1065	N₂O	Nitrous oxide	¹Σ	C_∞v
1066	N₂O^-	Nitrous oxide anion	²A^'	C_s
1067	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1068	NNS	Nitrogen sulfide	¹Σ	C_∞v
1069	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1070	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1071	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1072	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1073	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1074	OCS	Carbonyl sulfide	¹Σ	C_∞v
1075	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1076	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1077	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1078	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1079	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1080	TiO₂	Titanium dioxide	¹A₁	C_2v
1081	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1082	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1083	OCSe	Carbonyl selenide	¹Σ	C_∞v
1084	SCSe	Carbon sulfide selenide
1085	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1086	CSe₂	Carbon diselenide	¹A₁	D_∞h
1087	SCTe	Carbon sulfide Telluride
1088	NO₂	Nitrogen dioxide	²A₁	C_2v
1089	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1090	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1091	NSO	sulfinyl amidogen
1092	PO₂	Phosphorus dioxide	²A₁	C_2v
1093	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1094	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1095	SNO	Nitrogen oxide sulfide
1096	AsO₂	Aresenic dioxide	²A₁	C_2v
1097	O₃	Ozone	¹A₁	C_s
1098	O₃^-	Ozone anion	²B₁	C_2v
1099	O₃⁺	Ozone cation	²A₁	C_2v
1100	SO₂	Sulfur dioxide	¹A₁	C_2v
1101	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1102	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1103	SSO	Disulfur monoxide	¹A^'	C_s
1104	S₃	Sulfur trimer	¹A₁	C_2v
1105	S₃	Sulfur trimer
1106	S₃^-	Sulfur trimer anion	²B₁	C_2v
1107	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1108	SeO₂	Selenium dioxide	¹A₁	C_2v
1109	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1110	TeO₂	Tellurium Dioxide
1111	HCCO	ketenyl radical	²Π	C_∞v
1112	HCCO	ketenyl radical	²A^"	C_s
1113	HCNO	fulminic acid	¹Σ	C_∞v
1114	HCNO	fulminic acid	¹A^'	C_s
1115	HNCO	Isocyanic acid	¹A^'	C_s
1116	HOCN	cyanic acid	¹A^'	C_s
1117	HNCS	Isothiocyanic acid
1118	HNCS	Isothiocyanic acid
1119	HSCN	thiocyanic acid	¹A^'	C_s
1120	HCO₂^-	formate anion	¹A₁	C_2v
1121	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1122	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1123	HCOO	formate neutral radical	²A^'	C_s
1124	HOCO	Hydrocarboxyl radical	¹A^'	cis
1125	HOCO	Hydrocarboxyl radical	¹A^'	trans
1126	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1127	HNO₂	Nitrous acid	¹A^'	C_s
1128	HNO₂⁺	nitrous acid cation	²A^'	C_s
1129	O₃H⁺	protonated ozone	¹A^'	C_s
1130	O₃H⁺	protonated ozone
1131	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1132	C₂H₂O	Oxirene	¹A₁	C_2v
1133	CH₂CO	Ketene	¹A₁	C_2v
1134	CH₂CO⁺	Ketene cation	²B₁	C_2v
1135	HCCOH	ethynol	¹A^'	C_s
1136	CH₂CS	Thioketene
1137	Be(OH)₂	Beryllium hydroxide
1138	Be(OH)₂	Beryllium hydroxide
1139	Be(OH)₂	Beryllium hydroxide
1140	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1141	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1142	NH₂NO	Nitrosamide	¹A	C₁
1143	CH₂O₂	Dioxirane	¹A₁	C_2v
1144	H₂COO	Dioxymethyl radical	²A^'	C_s
1145	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1146	HCOOH	Formic acid	¹A^'	C_s
1147	HCOOH	Formic acid
1148	H₂O₃	Hydrogen trioxide	¹A	C₂
1149	HSSSH	trisulfane	¹A	C₂
1150	HSSSH	trisulfane	¹A^'	C_s
1151	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1152	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1153	BH₃CO	Borane carbonyl	¹A₁	C_3v
1154	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1155	CH₂CHO	Vinyloxy radical	²A^"	C_s
1156	CH₂COH⁺	ketene, protonated
1157	CH₃CO	Acetyl radical	²A^'	C_s
1158	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1159	CH₂NOH	formaldoxime	¹A^'	C_s
1160	CH₃NO	nitrosomethane	¹A^'	C_s
1161	CHONH₂	formamide	¹A^'	Planar
1162	CHONH₂	formamide	¹A	Non-Planar
1163	CNOH₃	1,2-oxaziridine	¹A	C₁
1164	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1165	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1166	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1167	CHSNH₂	thioformamide
1168	NHCHSH	Methanimidothioic acid
1169	CH₂OOH	CH2OOH radical	²A	C₁
1170	CH₃OO	methylperoxy radical	²A^"	C_s
1171	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1172	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1173	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1174	C₂H₄O⁺	ethylene oxide cation
1175	CH₂CHOH	ethenol	¹A^'	C_s
1176	CH₃CHO	Acetaldehyde	¹A^'	C_s
1177	CH₃CHO⁺	acetaldehyde cation
1178	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1179	C₂H₄S	Thiirane	¹A₁	C_2v
1180	CH₂CHSH	Ethenethiol
1181	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1182	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1183	NH₂CHOH⁺	Formamide, O-protonated
1184	CH₂(OH)₂	methanediol	¹A	C₂
1185	CH₃OOH	Methyl peroxide	¹A	C₁
1186	CH₃SSH	Hydrogen methyl disulfide
1187	HSCH₂SH	Methanedithiol
1188	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1189	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1190	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1191	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1192	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1193	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1194	CH₃OCH₂	methoxymethyl radical	²A	C₁
1195	NH₂CH₂OH	aminomethanol
1196	CH₃CH₂OH	Ethanol	¹A^'	C_s
1197	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1198	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1199	CH₃CH₂SH	ethanethiol	¹A	C₁
1200	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1201	CH₃SCH₃⁺	dimethyl sulfide cation
1202	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1203	CuF₂	Copper difluoride	²Π_g	D_∞h
1204	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1205	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1206	FCN	Cyanogen fluoride	¹Σ	C_∞v
1207	ClCN	chlorocyanogen	¹Σ	C_∞v
1208	BrCN	Cyanogen bromide	¹Σ	C_∞v
1209	ICN	Cyanogen iodide	¹Σ	C_∞v
1210	FBO	Boron monofluoride monoxide
1211	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1212	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1213	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1214	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1215	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1216	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1217	ZnCl₂	Zinc dichloride	¹A₁	C_2v
1218	BeBr₂	Beryllium bromide
1219	CaBr₂	Calcium dibromide
1220	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1221	FCO	Carbonyl fluoride	²A^'	C_s
1222	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1223	ClCO	carbonyl monochloride	²A^'	C_s
1224	BF₂	Boron difluoride radical	²A₁	C_2v
1225	FNO	Nitrosyl fluoride	¹A^'	C_s
1226	ClNO	Nitrosyl chloride	¹A^'	C_s
1227	FNS	Thionitrosyl fluoride	¹A^'	C_s
1228	FSN	Thiazyl fluoride	¹A^'	C_s
1229	OPCl	Phosphorus oxychloride
1230	BrNO	Nitrosyl bromide	¹A^'	C_s
1231	INO	Nitrosyl iodide	¹A^'	C_s
1232	CF₂	Difluoromethylene	¹A₁	D_∞h
1233	CF₂	Difluoromethylene	³B₁	C_2v
1234	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1235	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1236	CFCl	chlorofluoromethylene	¹A^'	C_s
1237	SiF₂	Silicon difluoride	¹A₁	C_2v
1238	SiF₂	Silicon difluoride	³B₁	C_2v
1239	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1240	CCl₂	dichloromethylene	¹A₁	C_2v
1241	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1242	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1243	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1244	GeF₂	Germanium difluoride	¹A₁	C_2v
1245	GeCl₂	Germanium dichloride	¹A₁	C_2v
1246	CBr₂	dibromomethylene	¹A₁	C_2v
1247	CBr₂	dibromomethylene	³B₁	C_2v
1248	FOO	Dioxygen monofluoride radical	²A^"	C_s
1249	FOO⁺	Fluorine dioxide cation
1250	ClOO	chloroperoxy radical	²A^"	C_s
1251	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1252	OClO	Chlorine dioxide	²B₁	D_∞h
1253	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1254	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1255	ClSO	Sulfur chloride oxide	²A^"	C_s
1256	ClS₂	Sulfur chloride	²A^"	C_s
1257	BrOO	Bromine dioxide
1258	OBrO	Bromine dioxide radical	²B₁	C_2v
1259	NF₂	Difluoroamino radical	²B₁	C_2v
1260	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1261	PF₂	Phosphorus difluoride
1262	PF₂⁺	Phosphorus difluoride cation
1263	FClO	chlorosyl fluoride	¹A^'	C_s
1264	F₂O	Difluorine monoxide	¹A₁	C_2v
1265	ClOF	Chlorine hypofluorite	¹A^'	C_s
1266	SF₂	sulfur difluoride	¹A₁	C_2v
1267	SF₂^-	sulfur difluoride anion	²A^'	C_s
1268	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1269	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1270	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1271	SCl₂	Sulfur dichloride	¹A₁	C_2v
1272	SeF₂	Selenium difluoride
1273	BrOCl	Bromine hypochlorite	¹A^'	C_s
1274	SeCl₂	Selenium Dichloride
1275	SBr₂	Sulfur dibromide
1276	SeBr₂	Selenium dibromide
1277	BrOBr	Bromine oxide	¹A₁	C_2v
1278	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1279	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1280	Br₃^-	tribromide anion
1281	I₃^-	triiodide
1282	SFCl	Sulfur chloride fluoride
1283	HCCF	Fluoroacetylene	¹Σ	C_∞v
1284	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1285	HCCCl	Chloroacetylene	¹Σ	C_∞v
1286	HCCBr	bromoacetylene	¹Σ	C_∞v
1287	HFCO	formyl fluoride	¹A^'	C_s
1288	HFCO⁺	formyl fluoride cation	²A^'	C_s
1289	COHCl	Formyl chloride	¹A^'	C_s
1290	COHBr	Formyl bromide	¹A^'	C_s
1291	BHF₂	Difluoroborane	¹A₁	C_2v
1292	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1293	CHCl₂	dichloromethyl radical	²B₁	C_2v
1294	CHCl₂	dichloromethyl radical	²A^'	C_s
1295	CHF₂	difluoromethyl radical	²A	C_s
1296	CHF₂⁺	difluoromethyl cation
1297	CHFCl	Chlorofluoromethyl radical
1298	CHFCl⁺	Chlorofluoromethyl cation
1299	CHCl₂⁺	dichloromethyl cation
1300	CHBr₂	dibromomethyl radical
1301	HOClO	Chlorous acid	¹A	C₁
1302	HOClO	Chlorous acid	¹A^'	C_s
1303	NHF₂	difluoramine
1304	NHCl₂	dichloroamine
1305	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1306	CH₂FCl	fluorochloromethane	¹A^'	C_s
1307	SiH₂F₂	difluorosilane
1308	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1309	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1310	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1311	CH₂FI	fluoroiodomethane
1312	CH₂Br₂	dibromomethane	¹A₁	C_2v
1313	CH₂ClI	chloroiodomethane
1314	CH₂I₂	Diiodomethane
1315	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1316	CH₃MgBr	Methyl Magnesium Bromide
1317	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1318	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1319	C₂H₃Br	vinyl bromide	¹A^'	C_s
1320	C₂H₃I	Vinyl iodide
1321	CH₂FOH	fluoromethanol
1322	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1323	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1324	CHClCH₃	1-chloroethyl radical	²A	C₁
1325	C₂H₅F	fluoroethane	¹A^'	C_s
1326	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1327	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1328	C₂H₅I	Ethyl iodide
1329	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1330	XeF₂	Xenon difluoride
1331	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1332	C₄	Carbon tetramer	³Σ_g	D_∞h
1333	C₄	Carbon tetramer
1334	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1335	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1336	C₄H₂	Diacetylene	¹A_G	C_∞v
1337	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1338	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1339	C₄H₄	cyclobutadiene	¹A_g	D_2h
1340	C₄H₄	Tetrahedrane
1341	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1342	C₄H₆	1-Methylcyclopropene	¹A	C₁
1343	C₄H₆	Cyclobutene	¹A₁	C_2v
1344	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1345	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1346	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1347	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1348	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1349	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1350	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1351	C₄H₈	methylcyclopropane	¹A^'	C_s
1352	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1353	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1354	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1355	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1356	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1357	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1358	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1359	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1360	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1361	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1362	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1363	Li₃N	trilithium nitride	¹A^'	D_3h
1364	Li₃N	trilithium nitride	¹A₁	C_3v
1365	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1366	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1367	P₄	Phosphorus tetramer	¹A₁	T_d
1368	As₄	Arsenic tetramer	¹A₁	T_d
1369	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1370	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1371	H₂CNCN	cyanamide, methylene
1372	HNCCNH	Ethenediimine
1373	C₃H₃N	acrylonitrile	¹A^'	C_s
1374	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1375	CH₃N₃	methyl azide	¹A^'	C_s
1376	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1377	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1378	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1379	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1380	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1381	CH₅N₃	Guanidine	¹A	C₁
1382	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1383	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1384	H₂NCHCHNH₂	diaminoethylene
1385	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1386	CH₆N₃⁺	guanidinium	¹A₁	D₃
1387	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1388	CH₇N₃	triaminomethane
1389	C₄H₈	cyclobutane	¹A₁	D_2d
1390	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1391	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1392	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1393	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1394	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1395	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1396	N(SiH₃)₃	trisilylamine
1397	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1398	(CH₃)₃NH⁺	protonated trimethyl amine
1399	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1400	Na₂O₂	disodium dioxide
1401	K₂O₂	dipotassium dioxide
1402	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1403	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1404	ONNO	NO dimer	¹A_g	trans C2H
1405	ONNO	NO dimer	¹A₁	cis C2V
1406	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1407	CO₃^--	carbonate	¹A₁^'	D_3h
1408	CS₃^--	Carbonotrithioate
1409	NO₃	Nitrogen trioxide	²B₂	one long, two short
1410	NO₃^-	nitrate anion	¹A₁^'	D_3h
1411	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1412	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1413	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1414	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1415	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1416	SO₃^--	Sulfate dianion
1417	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1418	SeO₃	selenium trioxide	¹A₁^'	D_3h
1419	S₄	Sulfur tetramer
1420	S₄	Sulfur tetramer
1421	S₄	Sulfur tetramer
1422	TeO₃	Tellurium trioxide
1423	HCO₃^-	bicarbonate anion
1424	HNO₃	Nitric acid	¹A^'	C_s
1425	HSO₃	Hydroxysulfonyl radical	²A	C₁
1426	NH₂NO₂	nitramide	¹A^'	C_s
1427	C₃H₂O	Propadienal
1428	C₃H₂O	Propadienal
1429	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1430	H₂CO₃	Carbonic acid	¹A₁	C_2v
1431	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1432	H₂SO₃	Sulfurous acid	¹A^'	C_s
1433	CH₃NCO	methylisocyante
1434	HOCH₂CN	cyanomethanol
1435	CH₃COO^-	acetate anion	¹A^'	eclipsed
1436	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1437	CH₃ONO	Methyl nitrite	¹A^'	C₁
1438	NH₂COOH	Carbamic acid	¹A^'	C_s
1439	NH₂COOH	Carbamic acid	¹A	C₁
1440	H₃BO₃	Boric acid	¹A^'	C_3h
1441	H₃AlO₃	Aluminum hydroxide
1442	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1443	C₃H₄O	allenol	¹A^'	C_s
1444	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1445	CH₂CHCHO	Acrolein	¹A^'	C_s
1446	CH₂CHCHO	Acrolein
1447	NH₂CONH₂	Urea	¹A	C₂
1448	NH₂CONH₂	Urea	¹A^'	C_s
1449	NH₂CONH₂	Urea	¹A₁	C_2v
1450	NH₂CSNH₂	Thiourea	¹A	C₂
1451	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1452	CH₃COOH	Acetic acid	¹A^'	C_s
1453	CH₃OCHO	methyl formate	¹A^'	C_s
1454	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1455	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1456	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1457	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1458	CH₂C(OH)NH₂	1-amino vinyl alchohol
1459	CH₃C(OH)=NH	Ethaninidic acid
1460	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1461	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1462	CH₃CONH₂	Acetamide	¹A^'	C₁
1463	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1464	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1465	CH₃CSNH₂	Ethanethioamide
1466	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1467	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1468	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1469	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1470	C₃H₅OH	Cyclopropanol	¹A	C₁
1471	C₃H₆O	2-Propen-1-ol	¹A	C₁
1472	C₃H₆O	Acetone enol	¹A^'	C_s
1473	C₃H₆O	Oxetane	¹A₁	C_2v
1474	C₃H₆O	Oxetane	¹A^'	C_s
1475	C₃H₆O	Propylene oxide	¹A	C₁
1476	CH₃CH₂CHO	Propanal	¹A^'	C_s
1477	CH₃COCH₃	Acetone	¹A₁	C_2v
1478	CH₃COCH₃^-	acetone anion	²A^'	C_s
1479	C₃H₆S	Thietane	¹A^'	C_s
1480	C₃H₆S	Thiirane, methyl-	¹A	C₁
1481	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1482	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1483	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1484	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1485	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1486	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1487	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1488	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1489	C₃H₇OH	1-Propanol	¹A^'	C_s
1490	C₃H₇OH	1-Propanol
1491	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1492	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1493	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1494	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1495	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1496	Li₂F₂	Lithium fluoride dimer
1497	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1498	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1499	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1500	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1501	FNO₂	Nitryl fluoride	¹A₁	C_2v
1502	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1503	ClNO₂	Nitryl chloride	¹A₁	C_2v
1504	ClONO	chlorine nitrite	¹A^'	CS cis
1505	BrONO	Bromine nitrite	¹A^'	CS trans
1506	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1507	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1508	CF₂O	Carbonic difluoride	¹A₁	C_2v
1509	CF₂O⁺	Carbonic difluoride cation
1510	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1511	CCl₂O	Phosgene	¹A₁	C_2v
1512	Cl₂CS	Thiophosgene	¹A₁	C_2v
1513	COBr₂	Carbonic dibromide	¹A₁	C_2v
1514	BF₃	Borane, trifluoro-	¹A^'	D_3h
1515	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1516	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1517	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1518	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1519	BF₃⁺	boron trifluoride cation
1520	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1521	BClF₂	Chlorodifluoroborane
1522	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1523	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1524	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1525	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1526	BCl₃⁺	Boron Trichloride cation
1527	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1528	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1529	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1530	BBr₃	Boron tribromide	¹A₁^'	D_3h
1531	ClO₃^-	chlorate anion	¹A₁	C_3v
1532	CF₃	Trifluoromethyl radical	²A₁	C_3v
1533	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1534	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1535	CF₂Cl	difluorochloromethyl radical
1536	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1537	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1538	CFCl₂	dichlorofluoromethyl radical
1539	CCl₃	Trichloromethyl radical	²A₁	C₃
1540	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1541	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1542	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1543	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1544	CBr₃	tribromomethyl radical
1545	FOOF	Perfluoroperoxide	¹A	C₂
1546	ClO₂F	Chloryl fluoride	¹A^'	C_s
1547	F₂SO	Thionyl Fluoride	¹A^'	C_s
1548	ClOOCl	Dichlorine dioxide	¹A	C₂
1549	FSSF	Difluorodisulfane	¹A	C₂
1550	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1551	SOCl₂	thionyl chloride	¹A^'	C_s
1552	SSCl₂	Thiothionyl chloride
1553	SeOCl₂	selenium oxychloride	¹A^'	C_s
1554	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1555	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1556	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1557	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1558	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1559	NCl₃	nitrogen trichloride	¹A₁	C_3v
1560	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1561	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1562	SbF₃	Antimony Trifluoride
1563	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1564	SbCl₃	Antimony Trichloride
1565	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1566	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1567	NI₃	Nitrogen triiodide
1568	PI₃	Phosphorus triiodide
1569	ClSSCl	Disulfur dichloride	¹A	C₂
1570	SF₃	Sulfur trifluoride	²A^'	C_s
1571	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1572	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1573	BrF₃	Bromine trifluoride	¹A₁	C_2v
1574	IF₃	iodone trifluoride
1575	HClO₃	Chloric Acid	¹A^'	C_s
1576	HClO₃	Chloric Acid	¹A	C₁
1577	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1578	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1579	SiHF₃	trifluorosilane
1580	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1581	CDCl₃	trichloromethane-d	¹A₁	C_3v
1582	CHCl₃	Chloroform	¹A₁	C_3v
1583	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1584	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1585	CHFClBr	fluorochlorobromomethane	¹A	C₁
1586	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1587	CHF₂I	difluoroiodomethane
1588	CHBr₂F	dibromofluoromethane
1589	CHFClI	fluorochloroiodomethane
1590	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1591	CHBr₃	bromoform	¹A₁	C_3v
1592	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1593	AsF₃H⁺	Arsenic trifluoride, protonated
1594	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1595	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1596	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1597	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1598	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1599	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1600	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1601	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1602	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1603	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1604	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1605	CH₃COF	Acetyl fluoride	¹A^'	NULL
1606	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1607	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1608	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1609	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1610	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1611	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1612	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1613	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1614	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1615	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1616	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1617	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1618	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1619	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1620	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1621	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1622	CH₂CHCH₂F	Allyl Fluoride
1623	CH₂CHCH₂F	Allyl Fluoride
1624	CH₃CHCHF	trans-1-Fluoro-1-propene
1625	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1626	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1627	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1628	CH₂FCH₂OH	2-fluoroethanol
1629	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1630	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1631	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1632	CH₂FCH₂CH₃	1-Fluoropropane
1633	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1634	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1635	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1636	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1637	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1638	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1639	B₅H₉	pentaborane9
1640	C₅H₄	pentatetraene
1641	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1642	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1643	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1644	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1645	C₅H₆	Propellane	¹A₁	D_3h
1646	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1647	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1648	C₅H₈	1,4-Pentadiene	¹A	C₂
1649	C₅H₈	1-pentyne	¹A^'	C_s
1650	C₅H₈	Bicyclo[1.1.1]pentane
1651	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1652	C₅H₈	Cyclopentene	¹A^'	C_s
1653	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1654	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1655	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1656	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1657	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1658	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1659	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1660	C₃H₂N₂	Malononitrile	¹A₁	C_s
1661	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1662	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1663	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1664	C₄H₄N	pyrrolide radical	²A₂	C_2v
1665	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1666	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1667	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1668	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1669	C₄H₅N	Pyrrole	¹A₁	C_2v
1670	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1671	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1672	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1673	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1674	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1675	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1676	C₄H₉N	Pyrrolidine	¹A^'	C_s
1677	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1678	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1679	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1680	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1681	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1682	B₂O₃	diboron trioxide
1683	B₂O₃	diboron trioxide
1684	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1685	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1686	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1687	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1688	PO₄^---	phosphate	¹A₁	T_d
1689	SO₄^--	sulfate	¹A₁	T_d
1690	HOONO₂	peroxy nitric acid	¹A	C₁
1691	HSO₄^-	bisulfate anion	¹A^'	C_s
1692	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1693	CHOCOOH	oxo acetic acid	¹A^'	C_s
1694	CHOOCHO	diformyl ether
1695	H₂SeO₄	Selenic acid	¹A	C₂
1696	C₃H₃NO	Isoxazole	¹A^'	C_s
1697	C₃H₃NO	Oxazole	¹A^'	C_s
1698	C₃H₃NS	Thiazole
1699	H₃PO₄	Phosphoric Acid	¹A	C₃
1700	C₄H₄O	Furan	¹A₁	C₂
1701	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1702	C₄H₄Se	selenophene
1703	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1704	C₃H₄O₂	propanedial	¹A	C₁
1705	C₃H₄O₂	propenalol	¹A^'	C_s
1706	HOCHCCHOH	allenediol	¹A	C₂
1707	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1708	C₂H₄O₃	trioxolane124	¹A	C₂
1709	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1710	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1711	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1712	H₂NCH₂COOH	Glycine	¹A^'	C_s
1713	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1714	C₄H₆O	cis-2-butenal	¹A	C_s
1715	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1716	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1717	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1718	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1719	CH₂CHSCHCH₂	Divinyl sulfide
1720	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1721	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1722	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1723	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1724	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1725	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1726	C₃H₇NO	dimethylformamide	¹A^'	C_s
1727	C₄H₈O	Cyclobutanol	¹A^'	C₁
1728	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1729	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1730	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1731	C₄H₁₀O	1-Butanol	¹A^'	C_s
1732	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1733	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1734	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1735	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1736	C₄H₉SH	1-Butanethiol
1737	ClONO₂	Chlorine nitrate	¹A^'	C_s
1738	BrONO₂	Bromine nitrate	¹A^'	C_s
1739	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1740	ClO₄^-	perchlorate anion	¹A₁	T_d
1741	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1742	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1743	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1744	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1745	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1746	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1747	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1748	CCl₄	Carbon tetrachloride	¹A₁	T_d
1749	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1750	CBrCl₂F	bromodichlorofluoromethane
1751	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1752	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1753	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1754	CBr₂ClF	dibromochlorofluoromethane
1755	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1756	CCl₃I	trichloroiodomethane
1757	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1758	CFClBrI	fluorochlorobromoiodomethane
1759	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1760	CF₂I₂	difluorodiiodomethane
1761	CBr₄	Carbon tetrabromide	¹A₁	T_d
1762	CCl₂I₂	dichlorodiiodomethane
1763	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1764	GeBr₄	Germanium tetrabromide
1765	CI₄	tetraiodomethane
1766	SiI₄	silicon tetraiodide
1767	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1768	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1769	SeF₄	Selenium tetrafluoride
1770	SCl₄	Sulfur tetrachloride
1771	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1772	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1773	HClO₄	perchloric acid	¹A	C_s
1774	CF₃OH	trifluoromethanol	¹A^'	C_s
1775	CH₂ClCCCl	1,3-dichloropropyne
1776	CHCl₂CCH	3,3-dichloropropyne
1777	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1778	CHCl₂CHO	dichloroacetaldehyde
1779	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1780	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1781	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1782	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1783	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1784	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1785	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1786	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1787	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1788	CH₂FCH₂CH₂F	1,3-difluoropropane
1789	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1790	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1791	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1792	XeF₄	Xenon tetrafluoride
1793	C₂H₂N₂O	Furazan
1794	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1795	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1796	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1797	C₆H₄	Benzyne	¹A₁	C_2v
1798	C₆H₅	phenyl	²A₁	C_2v
1799	C₆H₅^-	phenyl anion	¹A₁	C_2v
1800	C₆H₆	Prismane
1801	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1802	C₆H₆	Benzene	¹A_1g	D_6h
1803	C₆H₆	Benzvalene	¹A₁	C_2v
1804	C₆H₆	Dewar Benzene
1805	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1806	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1807	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1808	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1809	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1810	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1811	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1812	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1813	C₆H₁₀	cyclohexene	¹A	C₂
1814	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1815	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1816	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1817	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1818	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1819	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1820	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1821	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1822	C₆H₁₂	Cyclohexane	¹A	twist boat
1823	C₆H₁₂	hex-1-ene	¹A^'	C_s
1824	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1825	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1826	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1827	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1828	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1829	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1830	B₃N₃H₆	borazine	¹A₁^'	D_3h
1831	C₆H₆	Fulvene	¹A₁	C_2v
1832	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1833	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1834	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1835	C₅H₁₁N	Piperidine	¹A^'	NH axial
1836	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1837	C₂O₄^--	oxalate anion	¹A_g	D_2h
1838	C₂O₄^--	oxalate anion	¹A₁	D_2d
1839	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1840	C₃H₂O₃	vinylene carbonate
1841	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1842	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1843	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1844	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1845	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1846	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1847	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1848	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1849	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1850	C₅H₆O	2H-Pyran
1851	C₅H₆O	2-methylfuran	¹A^'	C_s
1852	C₅H₆O	3-Methylfuran	¹A^'	C_s
1853	C₅H₆O	Pentadienal
1854	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1855	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1856	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1857	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1858	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1859	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1860	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1861	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1862	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1863	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1864	C₃H₇ONO	Propyl nitrite	¹A	C₁
1865	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1866	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1867	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1868	C₅H₈O	Cyclopentanone	¹A	C₂
1869	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1870	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1871	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1872	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1873	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1874	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1875	C₅H₁₀O	Pentanal	¹A^'	C₁
1876	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1877	C₅H₁₂O	3-Pentanol	¹A	C₁
1878	C₄F₂	difluorobutadiyne
1879	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1880	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1881	C₂ClF₃	Ethene, chlorotrifluoro-
1882	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1883	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1884	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1885	C₂Br₄	tetrabromoethene
1886	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1887	SiF₅^-	silicon pentafluoride anion
1888	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1889	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1890	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1891	SF₅	Sulfur pentafluoride	²A₁	C_4v
1892	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1893	BrF₅	bromine pentafluoride	¹A₁	C_4v
1894	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1895	IF₅	pentafluoroiodine
1896	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1897	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1898	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1899	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1900	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1901	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1902	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1903	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1904	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1905	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1906	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1907	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1908	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1909	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1910	C₄H₈O₂	Butanoic acid	¹A	C₁
1911	C₆H₅CH₂	benzyl radical	²B₁	C_s
1912	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1913	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1914	C₆H₅CH₃	toluene	¹A^'	C_s
1915	C₇H₈	Norbornadiene	¹A₁	C_2v
1916	C₇H₁₂	Norbornane	¹A₁	C_2v
1917	C₇H₁₄	cycloheptane	¹A	C₂
1918	C₇H₁₆	2-methylhexane	¹A	C₁
1919	C₇H₁₆	3-methylhexane	¹A	C₁
1920	C₇H₁₆	heptane	¹A₁	C_2v
1921	CH(CN)₃	tricyanomethane
1922	HN=C=C(CN)₂	Dicyanoketenimine
1923	C₆H₅NH₂	aniline	¹A^'	C_s
1924	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1925	C₆H₁₃N	cyclohexanamine	¹A	C₁
1926	C₆H₁₅N	triethylamine	¹A	C₃
1927	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1928	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1929	C₅H₄O₂	furfural	¹A^'	OCCO cis
1930	C₅H₄O₂	furfural	¹A^'	OCCO trans
1931	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1932	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1933	C₅H₈O₂	Acetylacetone	¹A	C₂
1934	C₇H₁₀	Norbornene
1935	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1936	C₆H₁₂O	Oxepane
1937	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1938	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1939	F₂CCCF₂	tetrafluoroallene
1940	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1941	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1942	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1943	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1944	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1945	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1946	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1947	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1948	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1949	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1950	C₆H₅Br	bromobenzene	¹A₁	C_2v
1951	C₈H₆	Calicene	¹A₁	C_2v
1952	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1953	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1954	C₈H₆	Pentalene	¹A_g	C_2h
1955	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1956	C₈H₈	cubane	¹A_1G	O_h
1957	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1958	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1959	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1960	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1961	C₈H₁₆	cyclooctane	¹A₁	D_4d
1962	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1963	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1964	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1965	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1966	S₄N₄	Tetrasulfur tetranitride
1967	S₈	Octasulfur	¹A₁	D_4d
1968	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1969	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1970	C₆H₅OCH₃	Anisole	¹A^'	C_s
1971	C₅H₉NO₂	Proline	¹A	C₁
1972	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1973	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1974	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1975	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1976	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1977	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1978	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1979	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1980	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1981	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1982	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1983	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1984	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1985	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1986	C₆H₄Cl₂	1,4-dichlorobenzene
1987	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1988	C₉H₈	Indene	¹A^'	C_s
1989	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1990	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1991	C₉H₂₀	Nonane	¹A₁	C_2v
1992	C(CN)₄	tetracyanomethane	¹A₁	T_d
1993	C₅H₄N₄	purine	¹A	C_s
1994	C₈H₇N	Indole	¹A^'	C_s
1995	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1996	C₆H₅COOH	benzoic acid	¹A^'	C_s
1997	CH₃COC₆H₅	acetophenone	¹A	C₁
1998	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1999	C₃F₆	hexafluoropropene
2000	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2001	C₈H₁₈O	1-Octanol
2002	C₁₀H₈	Azulene	¹A₁	C_2v
2003	C₁₀H₈	naphthalene	¹A_g	D_2h
2004	C₁₀H₁₀	bullvalene
2005	C₁₀H₁₆	adamantane	¹A₁	T_d
2006	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2007	C₁₀H₂₂	Decane	¹A_G	C_2h
2008	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2009	C₄F₆	perfluorobutadiene	¹A	C₂
2010	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2011	C₃F₈	perfluoropropane	¹A₁	C_2v
2012	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2013	C₁₂H₈	biphenylene	¹A_g	D_2h
2014	C₁₂H₁₀	biphenyl	¹A	D₂
2015	C₁₂H₁₀	Heptalene	¹A	C₂
2016	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2017	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2018	S₂F₁₀	disulphur decafluoride
2019	C₁₃H₁₀	Fluorene
2020	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2021	C₁₄H₁₄	Bibenzyl	¹A	C₂
2022	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2023	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2024	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2025	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2026	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	SiH₄⁺	Silane cation	sih4+
9	Cr	Chromium atom	cr
10	Mn	Manganese atom	mn
11	HI⁺	Hydrogen iodide cation	hi+
12	H₂I⁺	Iodonium	h2i+
13	Fe	Iron atom	fe
14	Co	Cobalt atom	cobalt
15	Ni	Nickel atom	ni
16	Cu₂	Copper diatomic	cu2
17	TiN	Titanium mononitride	tin
18	SbN	Antimony nitride	sbn
19	CuO	Copper Monoxide	cuo
20	CSe⁺	Carbon monoselenide cation	cse+
21	S₂⁺	sulfur diatomic cation	s2+
22	H₂ONH₃	Water Ammonia Dimer	h2onh3
23	KI	Potassium Iodide	ki
24	ZnF^-	Zinc monofluoride anion	znf-
25	ZnF⁺	Zinc monofluoride cation	znf+
26	SbF	Antimony monofluoride	sbf
27	SbCl	Antimony monochloride	sbcl
28	FHF	Hydrogen difluoride	fhf
29	CuCN	Copper cyanide	cucn
30	HCNN	diazomethyl radical	hcnn
31	NH₂BHNH₂	diaminoborane	nh2bhnh2
32	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
33	CS₂H⁺	Carbon disulfide, protonated	cs2h+
34	HNNO	nitrosoazane	hnno
35	CH₃CO^-	Acetyl anion	ch3co-
36	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
37	H₂OH₂CO	water formaldehyde dimer	h2oh2co
38	CH₃OHH₂O	methanol water dimer	ch3ohh2o
39	H₂OCH₃OH	water methanol dimer	h2och3oh
40	CH₂BrI	bromoiodomethane	ch2bri
41	CH₂CHF⁺	fluoroethene cation	ch2chf+
42	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
43	B(CH₃)₃	trimethylborane	bme3
44	SiH(CH₃)₃	trimethylsilane	trimsi
45	C₃H₇N	Azetidine	azet
46	Li₂O₂	dilithium dioxide	li2o2
47	CO₃	Carbon trioxide	co3
48	C₂H₂CO	cyclopropenone	c2h2co
49	HCCCHO	2-propynal	hcccho
50	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
51	H₂CS₃	thiocarbonic acid	h2cs3
52	C₂H₃NO	Nitrosoethylene	c2h3no
53	C₃H₄O	2-Propyn-1-ol	c107197
54	C₃H₄O	Methylketene	c6004440
55	NH₂CONH₂⁺	Urea cation	urea+
56	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
57	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
58	HCOOHH₂O	Formic acid water dimer	hcoohh2o
59	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
60	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
61	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
62	Na₂F₂	Sodium Fluoride Dimer	na2f2
63	AlBr₃	Aluminum Bromide	albr3
64	ClO₃	Chlorine trioxide	clo3
65	BrO₃^-	Bromate anion	bro3-
66	AsBr₃	Arsenic tribromide	asbr3
67	CHCl₂I	dichloroiodomethane	chcl2i
68	CHI₃	Iodoform	chi3
69	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
70	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
71	CH₂CFCH₃	2-fluoropropene	2fpro
72	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
73	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
74	C₅H₆	3-Penten-1-yne, (E)-	c2004695
75	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
76	C₅H₆	Cyclopropylacetylene	c6746947
77	C₅H₇	1,3-pentadienyl radical	pdyl
78	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
79	C₅H₈	1,2-Pentadiene	c591957
80	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
81	C₅H₈	1,3-Pentadiene, (E)-	c2004708
82	C₅H₈	2,3-Pentadiene	c591968
83	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
84	C₅H₁₀	1-Butene, 2-methyl-	c563462
85	C₅H₁₀	2-Pentene, (E)-	c646048
86	C₅H₁₀	2-Pentene, (Z)-	c627203
87	C₅H₁₀	Cyclopentane	c287923
88	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
89	C₅H₁₂	Butane, 2-methyl-	buta2
90	C₅H₁₂	Pentane	pentane
91	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
92	C₂H₃N₃	1H-1,2,4-Triazole	c288880
93	C₃H₄N₂	1H-Pyrazole	1hpyraz
94	C₄H₅N	(E)-2-Butenenitrile	c627269
95	C₄H₅N	(Z)-2-Butenenitrile	c1190767
96	C₄H₅N	2H-pyrrole	pyrrole2
97	C₄H₅N	3H-pyrrole	pyrrole3
98	C₄H₅N	Cyclopropanecarbonitrile	c5500210
99	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
100	C₃H₆N₂	3-Aminopropionitrile	c151188
101	C₅H₈	Spiropentane	c157404
102	C₄H₉N	Cyclobutylamine	cbam
103	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
104	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
105	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
106	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
107	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
108	H₂SO₄	Sulfuric acid	h2so4
109	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
110	CH₃NO₃	Methyl nitrate	ch3no3
111	C₄H₄O	Furan	furan
112	C₄H₄O⁺	Furan cation	furan+
113	C₄H₄S	Thiophene	furans
114	C₃H₄O₂	β–Propiolactone	beta
115	C₃H₄O₂	2-Propenoic acid	propenoic2
116	CH₂CHCONH₂	Acrylamide	c79061
117	CH₅N₃S	Hydrazinecarbothioamide	c79196
118	C₄H₆O	Furan, 2,3-dihydro-	furan23h
119	CHOCHCHCH₃	2-Butenal	butenal2
120	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
121	C₂H₆N₂O	Urea, methyl-	c598505
122	C₃H₇NO	Propanamide	propanam
123	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
124	C₄H₈O	Furan, tetrahydro-	thf
125	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
126	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
127	CHOCH₂CH₂CH₃	Butanal	butanal
128	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
129	C₃H₈O₂	Methane, dimethoxy-	c109875
130	C₃H₈O₂	Propylene glycol	c57556
131	C₃H₈S₂	1,3-Propanedithiol	c109808
132	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
133	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
134	C₄H₁₀O	Propane, 2-methoxy-	c598538
135	C₄H₁₀O⁺	1-Butanol cation	butanol1+
136	C₂H₅SC₂H₅	Diethyl sulfide	etset
137	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
138	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
139	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
140	FNO₃	Fluorine nitrate	fno3
141	ClFO₃	Perchloryl fluoride	clfo3
142	SO₂Cl₂	Sulfuryl chloride	so2cl2
143	F₃NO	Nitrogen trifluoride oxide	f3no
144	F₃PO	Phosphoryl fluoride	pf3o
145	Cl₃PO	Phosphoryl chloride	pcl3o
146	CF₄	Carbon tetrafluoride	cf4
147	SiF₄	Silicon tetrafluoride	sif4
148	CFCl₃	Trichloromonofluoromethane	cfcl3
149	CCl₄⁺	Carbon tetrachloride cation	ccl4+
150	SiCl₄	Silane, tetrachloro-	sicl4
151	CF₃I	trifluoroiodomethane	cf3i
152	CBr₃I	tribromoiododmethane	cbr3i
153	CHClCCl₂	Trichloroethylene	chclccl2
154	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
155	HSO₃F	Fluorosulfonic acid	hso3f
156	CHClCCHCl	1,3-dichloroallene	chclcchcl
157	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
158	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
159	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
160	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
161	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
162	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
163	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
164	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
165	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
166	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
167	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
168	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
169	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
170	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
171	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
172	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
173	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
174	C₄H₉F	1-fluorobutane	butaf1
175	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
176	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
177	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
178	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
179	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
180	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
181	C₆H₆	2,4-Hexadiyne	hexadiyne
182	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
183	C₆H₆⁺	Benzene cation	c6h6+
184	C₆H₈	(E)-hexa-1,3,5-triene	c821078
185	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
186	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
187	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
188	C₆H₈	3-Methylenecyclopentene	c930267
189	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
190	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
191	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
192	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
193	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
194	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
195	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
196	C₆H₁₀	1-Hexyne	hexyne1
197	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
198	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
199	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
200	C₆H₁₀	2-Hexyne	c764352
201	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
202	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
203	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
204	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
205	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
206	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
207	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
208	C₆H₁₂	3-methylenepentane	c760214
209	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
210	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
211	C₆H₁₂	Cyclopentane, methyl-	c96377
212	C₆H₁₂	Ethylcyclobutane	c4806615
213	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
214	C₆H₁₄	Hexane	hexane
215	C₆H₁₄	Pentane, 2-methyl-	penta2
216	C₆H₁₄	Pentane, 3-methyl-	penta3
217	C₄N₂	2-Butynedinitrile	c4n2
218	C₃H₃N₃	1,3,5-Triazine	triazine135
219	CH₃N₅	5-Aminotetrazole	c4418615
220	C₄H₄N₂	1,3-Diazine	diazine13
221	C₄H₄N₂	Pyridazine	pyridazine
222	C₄H₄N₂	Succinonitrile	c110612
223	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
224	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
225	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
226	C₅H₅N	E-2,4-pentadienenitrile	bdcn
227	C₅H₅N	Pyridine	pyridine
228	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
229	C₅H₇N	(E)-2-Pentenenitrile	c26294984
230	C₅H₇N	(E)-3-Pentenenitrile	c16529661
231	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
232	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
233	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
234	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
235	C₅H₉N	Pentanenitrile	c110598
236	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
237	C₅H₁₁N	Cyclopentanamine	cypentam
238	C₄H₁₂N₂	1,2-Butanediamine	c4426486
239	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
240	Li₂CO₃	Lithium Carbonate	li2co3
241	N₂O₄	Dinitrogen tetroxide	n2o4
242	C₄H₄O₂	2(5H)-Furanone	furanone
243	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
244	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
245	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
246	C₄H₅NO	3-Methylisoxazole	isox3m
247	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
248	C₄H₅NS	4-Methylthiazole	c693958
249	C₅H₆S	Thiophene, 2-methyl-	c554143
250	C₅H₆S	Thiophene, 3-methyl-	c616444
251	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
252	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
253	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
254	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
255	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
256	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
257	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
258	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
259	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
260	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
261	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
262	C₄H₇NO	Methacrylamide	c79390
263	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
264	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
265	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
266	NH₂COOC₂H₅	Urethane	urethane
267	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
268	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
269	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
270	NH₂CONHC₂H₅	Urea, ethyl-	c625525
271	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
272	C₄H₈O₂	1,4-Dioxane	dioxan14
273	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
274	C₄H₈OS	s-Ethyl thioacetate	c625605
275	C₃H₈O₃	1,2,3-Propanetriol	glycerin
276	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
277	C₄H₉NO	Butanamide	c541355
278	C₄H₉NO	Propanamide, 2-methyl-	c563837
279	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
280	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
281	C₅H₁₀O	2-Pentanone	mpk
282	C₅H₁₀O	Cyclopentanol	c96413
283	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
284	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
285	C₅H₁₀S	Cyclopentanethiol	c1679078
286	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
287	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
288	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
289	C₄H₁₀O₂	1,3-Butanediol	budiol13
290	C₄H₁₀O₂	1,4-Butanediol	budiol14
291	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
292	C₄H₁₀OS	Diethyl sulfoxide	c70291
293	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
294	C₄H₁₁NO	Diethylhydroxylamine	c3710847
295	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
296	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
297	C₅H₁₂O	1-Pentanol	pentanol1
298	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
299	C₅H₁₂O	2-Pentanol	peol2
300	C₅H₁₂O	Butane, 1-methoxy-	meobu
301	C₅H₁₂O	Propane, 1-ethoxy-	proet
302	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
303	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
304	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
305	C₅H₁₂S	1-Pentanethiol	c110667
306	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
307	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
308	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
309	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
310	C₅H₁₂S	Ethyl propyl sulfide	c4110503
311	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
312	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
313	CF₃CN	Acetonitrile, trifluoro-	cf3cn
314	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
315	B₂F₄	Diboron tetrafluoride	b2f4
316	C₂F₄	Tetrafluoroethylene	c2f4
317	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
318	C₂FCl₃	fluorotrichloroethene	c2fcl3
319	C₂Cl₄	Tetrachloroethylene	c2cl4
320	PCl₅	Phosphorus pentachloride	pcl5
321	SbCl₅	Antimony pentachloride	sbcl5
322	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
323	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
324	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
325	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
326	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
327	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
328	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
329	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
330	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
331	C₇H₈	cycloheptatriene	cht
332	C₇H₈	Quadricyclane	qucy
333	C₆H₇N	2-Methylpyridine	mp
334	N₂O₅	Dinitrogen pentoxide	n2o5
335	C₆H₅O	phenoxy radical	phenoxy
336	C₅H₅NO	2(1H)-Pyridinone	c72762006
337	C₅H₅NO	2(3H)-Pyridinone	c9000048
338	C₅H₅NO	2(5H)-Pyridinone	c9000037
339	C₅H₅NO	2-Pyridinol	c109104
340	C₅H₅NO	3(2H)-Pyridinone	c9000004
341	C₅H₅NO	3(4H)-Pyridinone	c9000026
342	C₅H₅NO	3(6H)-Pyridinone	c9000015
343	C₅H₅NO	3-Pyridinol	c109002
344	C₅H₅NO	4(1H)-Pryidinone	c9000060
345	C₅H₅NO	4(3H)-Pryidinone	c9000059
346	C₅H₅NO	4-Pyridinol	c626642
347	C₆H₅OH	phenol	phenol
348	C₆H₆O	2,4-Cyclohexadienone	c24599573
349	C₆H₅SH	Benzenethiol	phsh
350	C₄H₈O₂S	Sulfolane	sulfolane
351	CH(C₂H₃)₃	trivinyl methane	tvm
352	C₆H₁₂O	hexanal	c6h12o
353	CF₃COCl	trifluoroacetyl chloride	cf3cocl
354	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
355	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
356	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
357	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
358	CH₃C₆H₄CH₃	meta-xylene	mxylene
359	CH₃C₆H₄CH₃	paraxylene	pxylene
360	C₈H₁₈	Octane	c8h18
361	C₄O₄^--	squarate dianion	c4o4--
362	C₄H₄N₂O₂	Uracil	uracil
363	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
364	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
365	IF₇	Iodine heptafluoride	if7
366	C₆H₄F₂	metadifluorobenzene	mdfb
367	C₆H₅NO₂	Nitrobenzene	c6h5no2
368	C₆N₄^-	tetracyanoethylene anion	tcne-
369	Fe(CO)₅	Iron pentacarbonyl	ipc
370	Fe(C₅H₅)₂	ferrocene	fecp2
371	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
372	C₁₂H₈	Acenaphthylene	acenaph
373	C₁₄H₁₀	Phenanthrene	phenanthrene
374	C₁₈H₁₂	Tetracene	tetracene
375	C₂₄H₁₂	Coronene	coronene

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities