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

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

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He^-	Helium atom anion	²S	K_h
10	He⁺	Helium atom cation	²S	K_h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
13	Li	Lithium atom	²S	K_h
14	Li^-	Lithium atom anion	¹S	K_h
15	Li⁺	Lithium atom cation	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	Na^-	Sodium atom anion	¹S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	K^-	Potassium atom anion	¹S	K_h
21	K⁺	Potassium atom cation	¹S	K_h
22	Cu	Copper atom	²S	K_h
23	Cu^-	Copper atom anion	¹S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH	sodium hydride	¹Σ	C_∞v
29	NaH^-	sodium hydride anion	²Σ	C_∞v
30	NaH⁺	sodium hydride cation	²Σ	C_∞v
31	KH	Potassium hydride	¹Σ	C_∞v
32	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca^-	Calcium atom anion	²D	K_h
41	Ca⁺	Calcium atom cation	²S	K_h
42	Zn	Zinc atom	¹S	K_h
43	BeH	beryllium monohydride	²Σ	C_∞v
44	BeH^-	berylium monohydride anion	¹Σ	C_∞v
45	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
46	MgH	magnesium monohydride	²Σ	C_∞v
47	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
48	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
49	CaH	Calcium monohydride	²Σ	C_∞v
50	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
51	TiH	Titanium monohydride	⁴Φ	C_∞v
52	ZnH	Zinc monohydride	²Σ	C_∞v
53	ZnH⁺	Zinc, protonated
54	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
55	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
56	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
57	BeH₂⁺	Beryllium dihydride cation
58	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
59	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
60	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
61	B	Boron atom	²P	K_h
62	B	Boron atom	⁴P	K_h
63	B^-	Boron atom anion	³P	K_h
64	B⁺	Boron atom cation	¹S	K_h
65	Al	Aluminum atom	²P	K_h
66	Al^-	Aluminum atom anion	³P	K_h
67	Al⁺	Aluminum atom cation	¹S	K_h
68	Sc	Scandium atom	²D	K_h
69	Sc⁺	Scandium cation	³D	K_h
70	Ga	Gallium atom	²P
71	Ga^-	Gallium atom anion	³P	O_h
72	Ga⁺	Gallium atom cation	¹S
73	BH	Boron monohydride	¹Σ	C_∞v
74	BH	Boron monohydride	³Π	C_∞v
75	BH^-	boron monohydride anion	²Π	C_∞v
76	BH^-	boron monohydride anion	⁴Σ	C_∞v
77	BH⁺	boron monohydride cation	²Σ	C_∞v
78	AlH^-	aluminum monohydride anion	²Π	C_∞v
79	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
80	ScH	Scandium monohydride	¹Σ	C_∞v
81	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
82	GaH	Gallium monohydride	¹Σ	C_∞v
83	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
84	BH₂^-	boron dihydride anion	³B₁	C_2v
85	BH₂^-	boron dihydride anion	¹A₁	C_2v
86	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
87	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
88	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
89	BH₃	boron trihydride	¹A₁^'	D_3h
90	BH₃^-	boron trihydride anion	²A₂^"	D_3h
91	BH₃⁺	boron trihydride cation	²E^'	D_3h
92	BH₃⁺	boron trihydride cation	²B₂	C_2v
93	BH₃⁺	boron trihydride cation		C_2v
94	AlH₃	aluminum trihydride	¹A₁^'	D_3h
95	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
96	AlH₃^-	aluminum trihydride anion		C_3v
97	AlH₃⁺	aluminum trihydride cation	²E	D_3h
98	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
99	ScH₃	Scandium trihydride	¹A₁^'	D_3h
100	ScH₃	Scandium trihydride	¹A₁	C_3v
101	GaH₃	Gallium trihydride	¹A₁^'	D_3h
102	BH₄	borohydride	²B₂	C_2v
103	BH₄^-	borohydride anion	¹A₁	T_d
104	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
105	C	Carbon atom	³P₀	K_h
106	C	Carbon atom	³P₁	K_h
107	C^-	Carbon atom anion	⁴S	K_h
108	C^-	Carbon atom anion	²D	K_h
109	C⁺	Carbon atom cation	²P	K_h
110	Si	Silicon atom	³P	K_h
111	Si	Silicon atom	¹S	K_h
112	Si^-	Silicon atom anion	⁴S	K_h
113	Si⁺	Silicon atom cation	²P	K_h
114	Ti	Titanium atom	³F	K_h
115	Ge	Germanium atom	³P	K_h
116	Ge^-	Germanium anion	⁴S	K_h
117	Ge⁺	Germanium cation	²P	K_h
118	Sn	Tin atom
119	Sn⁺	Tin cation
120	CH	Methylidyne	²Π_1/2	C_∞v
121	CH	Methylidyne	⁴Σ^-	C_∞v
122	CH^-	methylidyne anion	³Σ	C_∞v
123	CH⁺	Methylidyne cation	¹Σ	C_∞v
124	SiH	Silylidyne	²Π	C_∞v
125	SiH^-	silicon monohydride anion	³Σ	C_∞v
126	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
127	GeH	germylidene	²Π	C_∞v
128	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
129	CH₂	Methylene	³B₁	C_2v
130	CH₂	Methylene	³Σ_G	D_∞h
131	CH₂	Methylene	¹A₁	C_2v
132	CH₂^-	methylene anion	²B₁	C_2v
133	CH₂⁺	methylene cation	²A₁	C_2v
134	CH₂⁺	methylene cation	²Π	D_∞h
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄	Methane	¹A₁	T_d
152	CH₄^-	Methane anion	²A₁	T_d
153	CH₄^-	Methane anion	²A₁	C_3v
154	CH₄⁺	Methane cation	²B₁	C_2v
155	CH₄⁺	Methane cation	²T₂	T_d
156	CH₄⁺	Methane cation	²B₂	D_2d
157	CHD₃	methane-d3	¹A₁	C_3v
158	SiH₂D₂	silane-d2
159	SiH₄	Silane	¹A₁	T_d
160	GeH₄	Germane	¹A₁	T_d
161	SnH₄	Stannane
162	SiH₅⁺	Silane, protonated
163	N	Nitrogen atom	⁴S	K_h
164	N	Nitrogen atom	²D	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	Sb	Antimony atom
176	NH	Imidogen	¹Σ⁺	C_∞v
177	NH^-	Imidogen anion	²Π	C_∞v
178	NH⁺	imidogen cation	²Π	C_∞v
179	PH	phosphorus monohydride	³Σ^-	C_∞v
180	PH	phosphorus monohydride	¹Δ	C_∞v
181	PH^-	phosphorus monohydride anion	²Π	C_∞v
182	PH⁺	phosphorus monohydride cation	²Π	C_∞v
183	AsH	Arsenic monohydride	³Σ	C_∞v
184	AsH	Arsenic monohydride	¹Σ	C_∞v
185	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
186	SbH	Antimony monohydride
187	NH₂	Amino radical	²B₁	C_2v
188	NH₂^-	amino anion	¹A₁	C_2v
189	NH₂⁺	Amino cation	³B₁	C_2v
190	NH₂⁺	Amino cation	¹A₁	C_2v
191	PH₂^-	Phosphino anion	¹A₁	C_2v
192	PH₂⁺	Phosphino cation	¹A₁	C_2v
193	AsH₂	Arsenic dihydride	²A₁	C_2v
194	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
195	NH₃	Ammonia	¹A₁	C_3v
196	NH₃^-	Ammonia anion	²A₁	C_3v
197	NH₃⁺	ammonia cation	²A₂^"	D_3h
198	PH₃	Phosphine	¹A₁	C_3v
199	PH₃⁺	Phosphine cation	²A₁	C_3v
200	AsH₃	Arsine	¹A₁	C_3v
201	AsH₃⁺	Arsine cation	²A₁	C_3v
202	SbH₃	Stibine
203	AsH₄⁺	Arsonium
204	NH₄	Ammonium radical
205	NH₄⁺	ammonium cation	¹A₁	T_d
206	PH₄	Phosphoranyl radical
207	PH₄⁺	phosphonium cation
208	O	Oxygen atom	³S	K_h
209	O^-	Oxygen atom anion	²P	K_h
210	O⁺	Oxygen atom cation	⁴S	K_h
211	S	Sulfur atom	³P	K_h
212	S	Sulfur atom
213	S^-	Sulfur atom anion	²P	K_h
214	S⁺	Sulfur atom cation	⁴S	K_h
215	Se	Selenium atom	³P	K_h
216	Se^-	Selenium atom anion	²P	K_h
217	Se⁺	Selenium atom cation	⁴S	K_h
218	Te	Tellurium atom
219	Te⁺	Tellurium atom cation
220	OH	Hydroxyl radical	²Π	C_∞v
221	OH^-	hydroxide anion	¹Σ	C_∞v
222	OH⁺	hydoxyl cation	³Σ	C_∞v
223	OH⁺	hydoxyl cation	¹Σ	C_∞v
224	HS	Mercapto radical	²Π	C_∞v
225	HS^-	mercapto anion	¹Σ	C_∞v
226	HS⁺	sulfur monohydride cation	³Σ	C_∞v
227	CrH	Chromium hydride	⁶Σ	C_∞v
228	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
229	HSe	Selenium monohydride	²Π	C_∞v
230	HSe^-	selenium monohydride anion	¹Σ	C_∞v
231	HSe⁺	selenium monohydride cation	³Σ	C_∞v
232	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
233	TeH	Telluryl radical
234	H₂O	Water	¹A₁	C_2v
235	H₂O^-	water anion	²A₁	C_2v
236	H₂O^-	water anion	²A^'	C_s
237	H₂O⁺	water cation	²B₁	C_2v
238	HDO	Water-d1	¹A₁	C_2v
239	H₂S	Hydrogen sulfide	¹A₁	C_2v
240	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
241	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
242	H₂Se	Hydrogen selenide	¹A₁	C_2v
243	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
244	H₂Te	Hydrogen Telluride
245	H₃O⁺	hydronium cation	¹A₁	C_3v
246	H₃S⁺	Sulfonium cation	¹A₁	C_3v
247	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
248	F	Fluorine atom	²P	K_h
249	F^-	Fluorine atom anion	¹S	K_h
250	F⁺	Fluorine atom cation	³S	K_h
251	F⁺	Fluorine atom cation	¹D	K_h
252	Cl	Chlorine atom	²P	K_h
253	Cl^-	Chlorine atom anion	¹S	K_h
254	Cl⁺	Chlorine atom cation	³P	K_h
255	Cl⁺	Chlorine atom cation	¹D	K_h
256	Br	Bromine atom	²P	K_h
257	Br^-	Bromine atom anion	¹S	K_h
258	Br⁺	Bromine atom cation	³P	K_h
259	I	Iodine atom	²P	K_h
260	DF	Hydrofluoric acid-d	¹Σ	C_∞v
261	HF	Hydrogen fluoride	¹Σ	C_∞v
262	HF^-	hydrogen fluoride anion	²Σ	C_∞v
263	HF⁺	hydrogen fluoride cation	²Π	C_∞v
264	HCl	Hydrogen chloride	¹Σ	C_∞v
265	HCl^-	hydrogen chloride anion	²Σ	C_∞v
266	HCl⁺	hydrogen chloride cation	²Π	C_∞v
267	HBr	hydrogen bromide	¹Σ	C_∞v
268	HBr^-	hydrogen bromide anion	²Σ	C_∞v
269	HBr⁺	hydrogen bromide cation	²Π	C_∞v
270	HI	Hydrogen iodide	¹Σ	C_∞v
271	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
272	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
273	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
274	Ne	Neon atom	¹S	K_h
275	Ne	Neon atom
276	Ne^-	Neon atom anion	²S	K_h
277	Ne⁺	Neon atom cation	²P	K_h
278	Ar	Argon atom	¹S	K_h
279	Ar^-	Argon atom anion	²S	K_h
280	Ar⁺	Argon atom cation	²P	K_h
281	Kr	Krypton atom	¹S	K_h
282	Kr⁺	Krypton cation	²P	K_h
283	Xe	Xenon atom	¹S	K_h
284	HeLi⁺	Helium Lithium cation
285	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
286	ArH⁺	Argon hydride cation	¹Σ	C_∞v
287	KrH⁺	Protonated Krypton	¹Σ	C_∞v
288	XeH⁺	Xenon, protonated	¹Σ	C_∞v
289	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
290	Li₂	Lithium diatomic	¹Σ_g	D_∞v
291	NaLi	lithium sodium	¹Σ	C_∞v
292	NaLi⁺	lithium sodium cation	²Σ	C_∞v
293	LiK	Lithium Potassium	¹Σ	C_∞v
294	Na₂	Sodium diatomic	¹Σ_g	D_∞h
295	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
296	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
297	NaK	Sodium Potassium	¹Σ	C_∞v
298	NaK⁺	Sodium Potassium diatomic cation		1
299	K₂	Potassium diatomic	¹Σ_g	D_∞h
300	Cu₂	Copper diatomic	¹Σ_g	D_∞h
301	LiBe	Lithium Beryllium	²Σ	C_∞v
302	LiMg	Lithium magnesium	²Σ	C_∞v
303	NaBe	Sodium Beryllium	²Σ	C_∞v
304	NaMg	Sodium Magnesium	²Σ	C_∞v
305	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
306	Be₂	Beryllium diatomic	³Π_g	D_∞h
307	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
308	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
309	BeMg	Beryllium Magnesium	¹Σ	C_∞v
310	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
311	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
312	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
313	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
314	LiB	Lithium boride	³Π	C_∞v
315	LiAl	Lithium Aluminum
316	NaAl	Sodium aluminum	¹Σ	C_∞v
317	BeB	Beryllium monoboride	²Π	C_∞v
318	B₂	Boron diatomic	³Σ_g	D_∞h
319	B₂	Boron diatomic	¹Σ_g	D_∞h
320	B₂	Boron diatomic	⁵Σ_u	D_∞h
321	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
322	B₂⁺	Boron diatomic cation	²Π	D_∞h
323	BAl	Boron Aluminum	³Σ	C_∞v
324	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
325	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
326	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
327	BGa	Boron Gallium	³Σ	C_∞v
328	AlGa	Aluminum Gallium	³Σ	C_∞v
329	AlGa	Aluminum Gallium	¹Σ	C_∞v
330	Ga₂	Gallium diatomic	³P_iu
331	HBBH	Diborane(2)	³Σ_G	D_∞h
332	LiBH₄	Lithium borohydride	¹A₁	C_3v
333	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
334	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
335	B₂H₆	Diborane	¹A_g	D_2h
336	B₂H₆⁺	Diborane cation
337	Al₂H₆	dialane	¹A_G	D_2h
338	Ga₂H₆	digallane	¹A_G	D_2h
339	LiC	Lithium Carbide	⁴Σ	C_∞v
340	BeC	Beryllium Carbide	³Σ^-	C_∞v
341	BeC	Beryllium Carbide
342	CaC	Calcium monocarbide
343	BC	boron monocarbide	⁴Σ^-	C_∞v
344	BC	boron monocarbide	²Π	C_∞v
345	BC^-	boron monocarbide anion	³Π_u	C_∞v
346	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
347	BC⁺	boron monocarbide cation	¹Σ	C_∞v
348	AlC	Aluminum carbide	⁴Σ	C_∞v
349	BSi	Boron silicide	⁴Σ	C_∞v
350	BSi	Boron silicide	²Σ	C_∞v
351	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
352	C₂	Carbon diatomic	³Π_u	D_∞h
353	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
354	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
355	C₂⁺	carbon diatomic cation	²Π	D_∞h
356	SiC	silicon monocarbide	³Σ	C_∞v
357	SiC	silicon monocarbide	¹Σ	C_∞v
358	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
359	SiC⁺	silicon monocarbide cation	²Π	C_∞v
360	Si₂	Silicon diatomic	³Σ_g	D_∞h
361	Si₂	Silicon diatomic	¹Σ_g	D_∞h
362	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
363	Si₂⁺	silcon diatomic cation	²Π	D_∞h
364	GeC	Germanium monocarbide	¹Σ	C_∞v
365	GeC	Germanium monocarbide
366	SiGe	Silicon Germanium
367	Ge₂	Germanium diatomic	³Σ_g	D_∞h
368	C₂H	Ethynyl radical	²Σ	C_∞v
369	C₂H^-	Ethynyl anion	¹Σ	C_∞v
370	C₂H⁺	Ethynyl cation	³Π	C_∞v
371	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
372	ZnCH₂	Zinc methylene	³B₁	C_2v
373	ZnCH₂	Zinc methylene	¹A₁	C_2v
374	ZnCH₂	Zinc methylene	¹A^'	C_s
375	C₂H₂	Acetylene	¹Σ_g	D_∞h
376	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
377	C₂H₂⁺	acetylene cation
378	CCH₂	vinylidene	¹A₁	C_2v
379	CCH₂	vinylidene	³B₂	C_2v
380	H₂CC^-	vinylidene anion
381	HCCH^-	acetylene anion
382	HCCH^-	acetylene anion
383	Si₂H₂	disilyne
384	Si₂H₂	disilyne
385	Si₂H₂	disilyne
386	Si₂H₂	disilyne
387	CH₃Li	methyl lithium	¹A₁	C_3v
388	CuCH₃	monomethyl copper	¹A₁	C_3v
389	ZnCH₃	Zinc monomethyl	²A₁	C_3v
390	CH₂BH	methyleneborane	¹A₁	C_2v
391	C₂H₃	vinyl	²A^'	C_s
392	C₂H₃^-	vinyl anion	¹A^'	C_s
393	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
394	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
395	C₂H₄	Ethylene	¹A_g	D_2h
396	C₂H₄^-	Ethylene anion	²B_2g	D_2h
397	C₂H₄^-	Ethylene anion	²A_g	C_2h
398	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
399	C₂H₄⁺	Ethylene cation	²B₃	D₂
400	CH₃CH	methylmethylene	³A^"	C_s
401	CH₂SiH₂	silaethylene	¹A₁	C_2v
402	Si₂H₄	Disilene
403	Si₂H₄	Disilene
404	Si₂H₄	Disilene
405	CH₃BH₂	methylborane	¹A^'	C_s
406	C₂H₅	Ethyl radical	²A^'	C_s
407	C₂H₅^-	Ethyl anion	¹A^'	C_s
408	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
409	C₂H₆	Ethane	¹A_1g	D_3d
410	C₂H₆	Ethane	¹A₁^'	D_3h
411	C₂H₆⁺	ethane cation	²B_g	C_2h
412	C₂H₆⁺	ethane cation	²A_g	C_i
413	Si₂H₆	disilane	¹E_u	D_3d
414	GeH₃CH₃	methyl germane	¹A₁	C_3v
415	C₂H₇⁺	Ethane, protonated	¹A	C₂
416	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
417	LiN	Lithium Nitride	³Σ	C_∞v
418	LiN	Lithium Nitride	¹Σ	C_∞v
419	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
420	LiP	Lithium monophosphide
421	LiP	Lithium monophosphide
422	BeN	Beryllium mononitride	⁴Σ	C_∞v
423	BeN	Beryllium mononitride	²Π	C_∞v
424	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
425	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
426	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
427	MgN	Magnesium Nitride
428	MgN	Magnesium Nitride
429	BN^-	boron nitride anion	²Σ	C_∞v
430	AlN^-	aluminum mononitride anion	²Σ	C_∞v
431	AlN⁺	aluminum mononitride cation	²Π	C_∞v
432	BP	Boron monophosphide	³Π	C_∞v
433	BP	Boron monophosphide	¹Σ	C_∞v
434	AlP	Aluminum monophosphide	³Σ	C_∞v
435	AlP	Aluminum monophosphide	³Π	C_∞v
436	AlP	Aluminum monophosphide	¹Σ	C_∞v
437	GaN	Gallium mononitride	³Π	C_∞v
438	GaN	Gallium mononitride	¹Σ	C_∞v
439	GaP	Gallium monophosphide	³Σ	C_∞v
440	GaP	Gallium monophosphide	¹Σ	C_∞v
441	GaAs	Gallium arsenide	³Π
442	GaAs	Gallium arsenide	¹Σ
443	BN	boron nitride	³Π	C_∞v
444	BN	boron nitride	¹Σ	C_∞v
445	BN⁺	boron nitride cation	²Π	C_∞v
446	AlN	Aluminum nitride	³Π_i	C_∞v
447	CN	Cyano radical	²Σ	C_∞v
448	CN^-	cyanide anion	¹Σ	C_∞v
449	CN⁺	Cyano cation	¹Σ	C_∞v
450	CP^-	carbon monophosphide anion	¹Σ	C_∞v
451	CP⁺	carbon monophosphide cation	³Σ	C_∞v
452	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
453	SiN^-	silicon mononitride anion	¹Σ	C_∞v
454	SiN⁺	silicon mononitride cation	³Π	C_∞v
455	SiP	Silicon monophosphide	²Π	C_∞v
456	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
457	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
458	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
459	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
460	N₂	Nitrogen diatomic
461	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
462	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
463	PN	Phosphorus mononitride	¹Σ	C_∞v
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNB	hydrogen nitrogen boron	²Σ	C_∞v
473	HNC	hydrogen isocyanide	¹Σ	C_∞v
474	HCN	Hydrogen cyanide	¹Σ	C_∞v
475	HCN^-	Hydrogen cyanide anion	²A^'	C_s
476	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
477	HNC⁺	hydrogen isocyanide cation
478	HCP⁺	Phosphaethyne cation
479	NNH	Dinitrogen monohydride	²A^'	C_s
480	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
481	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
482	LiNH₂	lithium amide
483	HBNH	Boranimine	¹Σ	C_∞v
484	CNH₂	Aminomethylidyne radical	²B₂	C_2v
485	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
486	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
487	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
488	HCNH	methyleneazane	²A^'	CS cis
489	HCNH	methyleneazane	²A^'	CS trans
490	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
491	H₂NN	Isodiazene
492	N₂H₂	(E)-diazene	¹A_g	C_2h
493	N₂H₂	(Z)-Diazene	¹A₁	C_2v
494	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
495	CH₂NH	Methanimine	¹A^'	C_s
496	CH₂NH⁺	Methanimine cation
497	CHNH₂	aminomethylene
498	CHNH₂⁺	Aminocarbene cation
499	CH₂PH	Phosphaethene	¹A^'	C_s
500	BH₂NH₂	Boranamine
501	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
502	N₂H₄	Hydrazine	¹A	C₂
503	N₂H₄⁺	hydrazine cation	²A_G	C_2h
504	CH₃NH₂	methyl amine	¹A^'	C_s
505	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
506	SiH₃NH₂	Silane, amino
507	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
508	BH₃PH₃	borane phosphine
509	BH₃NH₃	borane ammonia	¹A₁	C_3v
510	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
511	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
512	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
513	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
514	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
515	N₂H₇⁺	ammonia ammonium dimer
516	LiO	lithium oxide	²Σ	C_∞v
517	LiO^-	lithium oxide anion	¹Σ	C_∞v
518	LiO^-	lithium oxide anion	³Σ	C_∞v
519	LiO⁺	lithium oxide cation	³Σ	C_∞v
520	LiO⁺	lithium oxide cation	¹Σ	C_∞v
521	LiS	Lithium monosulfide	²Π	C_∞v
522	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
523	NaO	sodium monoxide	²Σ	C_∞v
524	NaO^-	sodium oxide anion	¹Σ	C_∞v
525	NaO⁺	sodium oxide cation	³Σ	C_∞v
526	KO	Potassium monoxide	²Σ	C_∞v
527	KO⁺	Potassium monoxide cation	³Σ	C_∞v
528	NaS	Sodium sulfide	²Π	C_∞v
529	CuO	Copper Monoxide	²Π	C_∞v
530	LiSe	Lithium monoselenide
531	BeO	beryllium oxide	¹Σ	C_∞v
532	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
533	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
534	MgO^-	magnesium oxide anion	²Σ	C_∞v
535	MgO⁺	magnesium oxide cation	²Π	C_∞v
536	CaO	Calcium monoxide	¹Σ	C_∞v
537	MgS^-	magnesium sulfide anion	²Σ	C_∞v
538	MgS⁺	magnesium sulfide cation	²Π	C_∞v
539	CaS	Calcium sulfide	¹Σ	C_∞v
540	ZnO	zinc monoxide	¹Σ	C_∞v
541	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
542	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
543	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
544	BO	boron monoxide	²Σ	C_∞v
545	BO^-	boron monoxide anion	¹Σ	C_∞v
546	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
547	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
548	BS^-	boron monosulfide anion	¹Σ	C_∞v
549	BS⁺	boron monosulfide cation	¹Σ	C_∞v
550	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
551	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
552	ScO	Scandium monoxide	²Σ	C_∞v
553	GaO	Gallium monoxide	²Σ	C_∞v
554	GaS	Gallium monosulfide
555	BO⁺	boron monoxide cation	¹Σ	C_∞v
556	CO	Carbon monoxide	¹Σ	C_∞v
557	CO	Carbon monoxide	³Π	C_∞v
558	CO^-	carbon monoxide anion	²Π	C_∞v
559	CO⁺	carbon monoxide cation	²Σ	C_∞v
560	CS	carbon monosulfide	¹Σ	C_∞v
561	CS^-	carbon monosulfide anion	²Π	C_∞v
562	CS⁺	carbon monosulfide cation	²Σ	C_∞v
563	SiO	Silicon monoxide	¹Σ	C_∞v
564	SiO⁺	silicon monoxide cation	²Σ	C_∞v
565	SiS	silicon monosulfide	¹Σ	C_∞v
566	SiS^-	silicon monosulfide anion	²Π	C_∞v
567	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
568	TiO	Titanium monoxide	³Δ	C_∞v
569	CSe	Carbon monoselenide	¹Σ	C_∞v
570	CSe^-	Carbon monoselenide anion	²Π	C_∞v
571	GeO	Germanium monoxide	¹Σ	C_∞v
572	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
573	GeS	Germanium monosulfide	¹Σ	C_∞v
574	SiSe	Silicon Monoselenide
575	SiSe⁺	Silicon Monoselenide cation
576	GeSe	Germanium monoselenide
577	NO	Nitric oxide	²Π	C_∞v
578	NO^-	nitric oxide anion	³Σ	C_∞v
579	NO^-	nitric oxide anion	¹Δ	C_∞v
580	NO⁺	nitric oxide cation	¹Σ	C_∞v
581	NS^-	nitrogen sulfide anion	³Σ	C_∞v
582	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
583	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
584	PO	Phosphorus monoxide	²Π	C_∞v
585	PO^-	phosphorus monoxide anion	³Σ	C_∞v
586	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
587	PS	phosphorus sulfide	²Σ	C_∞v
588	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
589	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
590	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
591	VO	Vanadium monoxide	⁴Σ^-
592	AsO	Arsenic monoxide	²Π	C_∞v
593	NSe	Nitrogen monoselenide	²Π	C_∞v
594	AsS	Arsenic monosulfide	²Π	C_∞v
595	PSe	Phosphorus monoselenide	²Π	C_∞v
596	AsSe	Arsenic monoselenide	²Π	C_∞v
597	O₂	Oxygen diatomic	³Σ_g	D_∞h
598	O₂	Oxygen diatomic	¹Δ_g	D_∞h
599	O₂^-	oxygen diatomic anion	²Π	D_∞h
600	O₂^--	dioxygen dianion
601	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
602	SO	Sulfur monoxide	³Σ	C_∞v
603	SO	Sulfur monoxide	¹Σ	C_∞v
604	SO^-	sulfur monoxide anion	²Π	C_∞v
605	SO⁺	sulfur monoxide cation	²Π	C_∞v
606	S₂	Sulfur diatomic	³Σ_g	D_∞h
607	S₂	Sulfur diatomic	¹Σ	D_∞h
608	S₂^-	sulfur diatomic anion	²Π	D_∞h
609	S₂⁺	sulfur diatomic cation	²Π	D_∞h
610	SeO	Selenium monoxide	³Σ	C_∞v
611	SeO	Selenium monoxide	¹?	C_∞v
612	SeO^-	selenium monoxide anion	²Π	C_∞v
613	SeO⁺	selenium monoxide cation	²Π	C_∞v
614	SeS	Selenium monosulfide	³Σ	C_∞v
615	SeS^-	selenium monosulfide anion	²Π	C_∞v
616	SeS⁺	selenium monosulfide cation	²Π	C_∞v
617	TeO	Tellurium monoxide
618	Se₂	Selenium diatomic	³Σ_g	D_∞h
619	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
620	Se₂^-	selenium diatomic anion	²Π	D_∞h
621	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
622	Te₂	Tellurium diatomic
623	LiOH	lithium hydroxide	¹Σ	C_∞v
624	KOH	Potassium hydroxide	¹Σ	C_∞v
625	BeOH	beryllium monohydroxide	²A^'	C_s
626	BeOH	beryllium monohydroxide	²Σ	C_∞v
627	HBO	Boron hydride oxide	¹Σ	C_∞v
628	HBS	hydrogen boron sulfide	¹Σ	C_∞v
629	COH	Hydroxymethylidyne
630	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
631	HCO	Formyl radical	²A^'	C_s
632	HCO^-	formyl anion	¹A^'	C_s
633	HCO⁺	Formyl cation	¹Σ	C_∞v
634	HCS	Thioformyl radical	²A^'	C_s
635	HCS^-	Thioformyl anion	¹A^'	C_s
636	HCS⁺	Thioformyl cation	¹Σ	C_∞v
637	HNO	Nitrosyl hydride	¹A^'	C_s
638	HNO^-	Nitrosyl hydride anion	²A^"	C_s
639	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
640	NOH	Hydroxyimidogen	³A^"	C_s
641	NOH⁺	O-protonated nitric oxide	²A^'	C_s
642	HNS	Sulfur imide	¹A^'	C_s
643	HNS^-	Sulfur imide anion	²A	C_s
644	HO₂	Hydroperoxy radical	²A^"	C_s
645	HO₂^-	Hydroperoxy anion	¹A^'	C_s
646	HO₂⁺	Hydroperoxy cation	³A^"	C_s
647	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
648	HSO⁺	Sulfur Monoxide, S-protonated
649	SOH	Sulfur Hydroxide
650	SOH⁺	Sulfur Monoxide, protonated
651	HS₂	Thiosulfeno radical	²A^"	C_s
652	H₂CO	Formaldehyde	¹A₁	C_2v
653	H₂CO^-	formaldehyde anion	²A^'	C_s
654	H₂CO^-	formaldehyde anion
655	H₂CO⁺	formaldehyde cation	²B₂	C_2v
656	HOCH	hydroxycarbene	¹A^'	CS trans
657	HOCH	hydroxycarbene	¹A^'	CS cis
658	H₂CS	Thioformaldehyde	¹A₁	C_2v
659	H₂CS^-	thioformaldehyde anion
660	H₂CS^-	thioformaldehyde anion
661	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
662	H₂CSe	Selenoformaldehyde
663	H₂NO	nitroxide	²B₁	C_2v
664	H₂NO	nitroxide	²A^'	C_s
665	H₂O₂	Hydrogen peroxide	¹A	C₂
666	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
667	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
668	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
669	H₂OO	water oxide
670	HOSH	hydrogen thioperoxide
671	H₂S₂	Disulfane	¹A	C₂
672	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
673	H₂Se₂	hydrogen diselenide
674	CH₂OH	Hydroxymethyl radical	²A	C₁
675	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
676	CH₃O^-	methoxy anion	¹A₁	C_3v
677	CH₃O⁺	Methoxy cation	³A₁	C_3v
678	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
679	NH₂OH	hydroxylamine	¹A^'	C_s
680	NH₂OH⁺	Hydroxylamine cation
681	NH₃O	Ammonia Oxide	¹A₁	C_3v
682	H₂POH	Phosphinous acid	¹A₁^'	CS trans
683	H₂POH	Phosphinous acid	¹A₁^'	CS cis
684	H₃PO	Phosphine oxide	¹A₁	C_3v
685	NH₂SH	Thiohydroxylamine
686	NH₂SH	Thiohydroxylamine
687	NH₃S	sulfidoazane
688	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
689	CH₃OH	Methyl alcohol	¹A^'	C_s
690	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
691	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
692	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
693	CH₃OH⁺	Methyl alcohol cation	²A	C₁
694	CH₃SH	Methanethiol	¹A^'	C_s
695	CH₃SH⁺	Methanethiol cation	²A^"	C_s
696	SiH₃OH	silanol
697	NH₂OH₂⁺	protonated hydroxylamine
698	NH₃OH⁺	N-protonated hydroxylamine
699	H₂OH₂O	water dimer	¹A^'	C_s
700	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
701	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
702	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
703	LiF	lithium fluoride	¹Σ	C_∞v
704	LiCl	lithium chloride	¹Σ	C_∞v
705	LiCl^-	lithium chloride anion	²Σ	C_∞v
706	LiCl⁺	lithium chloride cation	²Π	C_∞v
707	NaF	sodium fluoride	¹Σ	C_∞v
708	NaF^-	sodium fluoride anion	²Σ	C_∞v
709	NaF⁺	sodium fluoride cation	²Σ	C_∞v
710	KF	Potassium Fluoride	¹Σ	C_∞v
711	NaCl	Sodium Chloride	¹Σ	C_∞v
712	NaCl^-	sodium chloride anion	²Σ	C_∞v
713	NaCl⁺	sodium chloride cation	²Π	C_∞v
714	KCl	Potassium Chloride	¹Σ	C_∞v
715	CuF	Copper monofluoride	¹Σ	C_∞v
716	LiBr	Lithium Bromide	¹Σ	C_∞v
717	LiBr^-	lithium bromide anion	²Σ	C_∞v
718	LiBr⁺	lithium bromide cation	²Π	C_∞v
719	CuCl	Copper monochloride	¹Σ	C_∞v
720	NaBr^-	sodium bromide anion	²Σ	C_∞v
721	NaBr⁺	sodium bromide cation	²Π	C_∞v
722	KBr	Potassium Bromide	¹Σ	C_∞v
723	LiI	Lithium Iodide
724	NaI	Sodium Iodide
725	LiF^-	lithium fluoride anion	²Σ	C_∞v
726	LiF⁺	lithium fluoride cation	²Π	C_∞v
727	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
728	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
729	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
730	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
731	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
732	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
733	TiCl	Titanium Monochloride	⁴Σ	C_∞v
734	ZnF	Zinc monofluoride	²Σ	C_∞v
735	ZnCl	Zinc monochloride	²Σ	C_∞v
736	CaBr	Calcium monobromide
737	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
738	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
739	BF	Boron monofluoride	¹Σ	C_∞v
740	BF^-	Boron monofluoride anion	²Π	C_∞v
741	BF⁺	Boron monofluoride cation	²Σ	C_∞v
742	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
743	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
744	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
745	BCl^-	boron monochloride anion	²Π	C_∞v
746	BCl⁺	boron monochloride cation	²Σ	C_∞v
747	AlCl	Aluminum monochloride	¹Σ	C_∞v
748	AlCl^-	aluminum monochloride anion	²Π	C_∞v
749	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
750	ScF	Scandium monofluoride	¹Σ	C_∞v
751	BBr	Boron monobromide	¹Σ	C_∞v
752	GaF	Gallium monofluoride	¹Σ	C_∞v
753	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
754	AlBr	Aluminum monobromide
755	GaCl	Gallium monochloride	¹Σ_G	C_∞v
756	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
757	AlI	Aluminum monoiodide
758	GaBr	Gallium monobromide
759	CF	Fluoromethylidyne	²Π	C_∞v
760	CF^-	carbon monofluoride anion	³Σ	C_∞v
761	CF^-	carbon monofluoride anion	¹Σ	C_∞v
762	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
763	CCl^-	carbon monochloride anion	³Σ	C_∞v
764	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
765	SiF	silicon monofluoride	²Π	C_∞v
766	SiF^-	silicon monofluoride anion	³Σ	C_∞v
767	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
768	SiCl	Clorosilylidyne	²Π	C_∞v
769	SiCl^-	silicon monochloride anion	³Σ	C_∞v
770	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
771	CBr	Carbon monobromide	²Π	C_∞v
772	GeF	Germanium monofluoride	²Π	C_∞v
773	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
774	GeCl	Germanium monochloride	²Π	C_∞v
775	GeCl⁺	Germanium monochloride cation
776	SiBr	Silicon monobromide	²Π	C_∞v
777	SiBr⁺	Silicon monobromide cation
778	NF	nitrogen fluoride	¹Σ	C_∞v
779	NF^-	nitrogen monofluorine anion	²Π	C_∞v
780	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
781	NCl	nitrogen monochloride	³Σ	C_∞v
782	NCl	nitrogen monochloride	¹Σ	C_∞v
783	NCl^-	nitrogen monochloride anion	²Π	C_∞v
784	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
785	PF	phosphorus monofluoride	¹Δ	C_∞v
786	PF^-	phosphorus monofluoride anion	²Π	C_∞v
787	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
788	PCl	phosphorus chloride	¹Σ	C_∞v
789	PCl^-	phosphorus monochloride anion	²Π	C_∞v
790	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
791	AsF	Arsenic monofluoride	³Σ	C_∞v
792	AsF	Arsenic monofluoride	¹Δ	C_∞v
793	NBr	nitrogen monobromide	³Σ^-	C_∞v
794	AsCl	Arsenic monochloride	³Σ	C_∞v
795	PBr	Phosphorus monobromide
796	FO	Oxygen monofluoride	²Π	C_∞v
797	FO^-	flourine oxide anion	¹Σ	C_∞v
798	FO⁺	fluorine monoxide cation	³Σ	C_∞v
799	ClO	Monochlorine monoxide	²Π	C_∞v
800	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
801	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
802	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
803	SF	Monosulfur monofluoride	²Π	C_∞v
804	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
805	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
806	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
807	SCl	sulfur monochloride	²Π	C_∞v
808	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
809	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
810	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
811	BrO	Bromine monoxide	²Π	C_∞v
812	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
813	BrO⁺	Bromine monoxide cation
814	SeF	Selenium monofluoride	²Π	C_∞v
815	SBr	Sulfur monobromide radical
816	SBr⁺	Sulfur monobromide cation
817	SeCl	Selenium monochloride	²Π	C_∞v
818	SeBr	Selenium monobromide
819	BrCl	Bromine monochloride	¹Σ	C_∞v
820	F₂	Fluorine diatomic	¹Σ_g	D_∞h
821	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
822	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
823	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
824	ClF^-	clorine monofluoride anion	²Σ	C_∞v
825	ClF⁺	clorine monofluoride cation	²Π	C_∞v
826	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
827	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
828	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
829	BrF	Bromine monofluoride	¹Σ	C_∞v
830	BrF^-	bromine fluoride anion	²Σ	C_∞v
831	BrF⁺	bromine fluoride cation	²Π	C_∞v
832	BrCl^-	bromine chloride anion	²Σ	C_∞v
833	BrCl⁺	bromine chloride cation	²Π	C_∞v
834	IF	Iodine monofluoride	¹Σ	C_∞v
835	Br₂	Bromine diatomic	¹Σ_g	D_∞h
836	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
837	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
838	ICl	Iodine monochloride	¹Σ	C_∞v
839	IBr	Iodine monobromide	¹Σ	C_∞v
840	I₂	Iodine diatomic	¹Σ_g	D_∞h
841	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
842	HCF	Fluoromethylene	¹A^'	C_s
843	HCF	Fluoromethylene	³A^"	C_s
844	HCCl	Chloromethylene	¹A^'	C_s
845	HCCl	Chloromethylene	³A^"	C_s
846	HSiF	fluorosilylene
847	HSiCl	Chlorosilylene
848	HSiBr	monobromosilylene
849	CHBr	bromomethylene	¹A^'	C_s
850	CHBr	bromomethylene	³A^"	C_s
851	HOF	Hypofluorous acid	¹A^'	C_s
852	HOCl	hypochlorous acid	¹A^'	C_s
853	HOCl⁺	hypochlorous acid cation
854	HOBr	Hypobromous acid	¹A^'	C_s
855	HOBr⁺	Hypobromous acid cation	²A^"	C_s
856	HOI	Hypoiodous acid
857	F₂H⁺	Fluorine, protonated	¹A^'	C_s
858	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
859	ClFH⁺	Chlorine fluoride, F-protonated
860	FClH⁺	Chlorine fluoride, Cl-protonated
861	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
862	CH₂Br	bromomethyl radical	²A^'	C_s
863	CH₂Br	bromomethyl radical
864	CH₂F	fluoromethyl radical	²A	C_s
865	CH₂F⁺	fluoromethyl cation
866	CH₂Cl⁺	chloromethyl cation
867	CH₂Cl	chloromethyl radical	²A^'	C_s
868	CH₂Cl	chloromethyl radical	²B₁	C_2v
869	NH₂F	monofluoroamine	¹A^'	C_s
870	NH₂Cl	chloramine	¹A^'	C_s
871	CH₃F⁺	methyl fluoride cation
872	CD₃F	methylfluoride-d3	¹A₁	C_3v
873	CH₃F	Methyl fluoride	¹A₁	C_3v
874	CD₃Cl	methyl chloride d3	¹A₁	C_3v
875	CH₃Cl	Methyl chloride	¹A₁	C_3v
876	SiH₃F	monofluorosilane	¹A₁	C_3v
877	SiH₃Cl	chlorosilane	¹A₁	C₁
878	CH₃Br	methyl bromide	¹A₁	C_3v
879	GeH₃F	monofluorogermane
880	GeH₃Cl	monochlorogermane
881	SiH₃Br	bromosilane	¹A₁	C_3v
882	CH₃I	methyl iodide	¹A₁	C_3v
883	SiH₃I	Silyl Iodide
884	NH₃Cl⁺	protonated monochloroammonia
885	CH₃ClH⁺	methyl chloride, protonated
886	NH₄Cl	Ammonium chloride
887	LiNe⁺	Lithium Neon cation
888	Ne₂	Neon diatomic	¹Σ_g	D_∞h
889	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
890	Ar₂	Argon diatomic	¹S_g	D_∞h
891	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
892	Li₃	Lithium trimer	²B₂	C_2v
893	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
894	C₃	carbon trimer	¹Σ_g	D_∞h
895	C₃	carbon trimer	¹A₁	C_2v
896	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
897	SiC₂	Silicon dicarbide
898	C₃H₃	cyclopropenyl radical	²A^'	C_s
899	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
900	C₃H₄	cyclopropene	¹A₁	C_2v
901	CH₂CCH₂	allene	¹A₁	D_2d
902	CH₃CCH	propyne	¹A^'	C_3v
903	C₃H₅	Allyl radical	²A₂	C_2v
904	C₃H₅	Allyl radical	²A^"	C_s
905	C₃H₅⁺	Allyl cation	¹A₁	C_2v
906	CH₃CHCH	1-propenyl radical	²A^'	C_s
907	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
908	C₃H₆	Cyclopropane	¹A₁^'	D_3h
909	CH₂CHCH₃	Propene	¹A^'	C_s
910	C₃H₇	n-Propyl radical	²A^"	C₁
911	C₃H₇⁺	cyclopropane, protonated
912	CH₃CHCH₃	Isopropyl radical	²A	C₂
913	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
914	C₃H₈	Propane	¹A₁	C_2v
915	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
916	Si₃H₈	trisilane
917	LiCN	lithium cyanide	¹Σ	C*V LiCN
918	LiCN	lithium cyanide	¹A^'	C_s
919	LiCN	lithium cyanide	¹Σ	C*V LiNC
920	NaCN	Sodium Cyanide	¹Σ	C_∞v
921	NaCN	Sodium Cyanide	¹A	C_s
922	NaCN	Sodium Cyanide	¹Σ	C_∞v
923	KCN	Potassium cyanide	¹Σ	C_∞v
924	KCN	Potassium cyanide	¹Σ	C_∞v
925	KCN	Potassium cyanide	¹A^'	C_s
926	ZnCN	Zinc monocyanide	²Σ	C_∞v
927	ZnNC	Zinc isocyanide	²Σ	C_∞v
928	AlCN	Aluminum monocyanide
929	AlNC	Aluminum isocyanide
930	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
931	CNN	Diazocarbene
932	NCN	Cyanoimidogen	³Σ_g	D_∞h
933	NCN	Cyanoimidogen	¹Σ_g	D_∞h
934	N₃	azide radical	²Π_g	D_∞h
935	N₃^-	azide anion	¹Σ_G	D_∞h
936	N₃⁺	azide cation	³Σ_g	D_∞h
937	N₃⁺	azide cation	³Σ	C_∞v
938	HCCN	cyanomethylene	³A^"	C_s
939	HCCN	cyanomethylene	³Σ	C_∞v
940	HCCN	cyanomethylene
941	HN₃	hydrogen azide	¹A^'	C_s
942	HN₃⁺	Hydrazoic acid cation
943	HNCNH	diiminomethane	¹A	C₂
944	CH₂N₂	diazirine	¹A₁	C_2v
945	NH₂CN	cyanamide	¹A₁	C_2v
946	HNNNH⁺	1,2-Triazadienium
947	NH₂NN⁺	hydrazoic acid, protonated
948	CH₃CN	Acetonitrile	¹A₁	C_3v
949	CH₃CN^-	acetonitrile anion	²E	C_3v
950	CH₃CN^-	acetonitrile anion	²A^'	C_s
951	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
952	CH₃NC	methyl isocyanide	¹A₁	C_3v
953	CHNCH₂	2H-Azirine
954	CHNHCH	1H-Azirine
955	H₂CCNH	Ethenimine
956	H₂CNCH	methyleneaminomethylene
957	HCCNH₂	Ethynamine
958	HCNCH₂⁺	2H-Azirine cation
959	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
960	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
961	NH₂CNH⁺	cyanamide, cn protonated
962	NH₃CN⁺	cyanamide, amine protonated
963	CH₂CHNH	vinylazine	²A^"	CS cis
964	CH₂CHNH	vinylazine	²A^"	CS trans
965	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
966	NHCHNH₂	aminomethanimine	¹A	C₁
967	CH₂CHNH₂	aminoethene	¹A	C₁
968	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
969	CH₃CHNH	ethanimine	¹A^'	CS NH up
970	CH₃CHNH	ethanimine	¹A^'	CS NH down
971	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
972	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
973	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
974	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
975	CH₃CH₂NH₂	Ethylamine
976	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
977	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
978	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
979	Li₂O	dilithium oxide	¹Σ_g	D_∞h
980	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
981	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
982	Li₂S	dilithium sulfide	¹A₁	C_2v
983	Na₂O	disodium monoxide	¹Σ_g	Linear
984	Na₂O	disodium monoxide	¹A₁	C_2v
985	Na₂S	Sodium sulfide
986	Na₂S	Sodium sulfide
987	LiO₂	Lithium dioxide
988	NaO₂	Sodium superoxide
989	CCO	Dicarbon monoxide	³Σ	C_∞v
990	CCO	Dicarbon monoxide	¹Π	C_∞v
991	CNO^-	fulminate	¹Σ	C_∞v
992	NCO	isocyanato radical	²Π	C_∞v
993	NCO^-	cyanate	¹Σ	C_∞v
994	SCN	thiocyanato radical	²Π	C_∞v
995	SCN^-	thiocyanide anion	¹Σ	C_∞v
996	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
997	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
998	N₂O	Nitrous oxide	¹Σ	C_∞v
999	N₂O^-	Nitrous oxide anion	²A^'	C_s
1000	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1001	NNS	Nitrogen sulfide	¹Σ	C_∞v
1002	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1003	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1004	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1005	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1006	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1007	OCS	Carbonyl sulfide	¹Σ	C_∞v
1008	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1009	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1010	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1011	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1012	TiO₂	Titanium dioxide	¹A₁	C_2v
1013	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1014	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1015	OCSe	Carbonyl selenide	¹Σ	C_∞v
1016	SCSe	Carbon sulfide selenide
1017	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1018	CSe₂	Carbon diselenide	¹A₁	D_∞h
1019	SCTe	Carbon sulfide Telluride
1020	NO₂	Nitrogen dioxide	²A₁	C_2v
1021	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1022	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1023	NSO	sulfinyl amidogen
1024	PO₂	Phosphorus dioxide	²A₁	C_2v
1025	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1026	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1027	SNO	Nitrogen oxide sulfide
1028	AsO₂	Aresenic dioxide	²A₁	C_2v
1029	O₃	Ozone	¹A₁	C_s
1030	O₃^-	Ozone anion	²B₁	C_2v
1031	O₃⁺	Ozone cation	²A₁	C_2v
1032	SO₂	Sulfur dioxide	¹A₁	C_2v
1033	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1034	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1035	SSO	Disulfur monoxide	¹A^'	C_s
1036	S₃	Sulfur trimer	¹A₁	C_2v
1037	S₃	Sulfur trimer
1038	S₃^-	Sulfur trimer anion	²B₁	C_2v
1039	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1040	SeO₂	Selenium dioxide	¹A₁	C_2v
1041	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1042	TeO₂	Tellurium Dioxide
1043	HCCO	ketenyl radical	²Π	C_∞v
1044	HCCO	ketenyl radical	²A^"	C_s
1045	HCNO	fulminic acid	¹Σ	C_∞v
1046	HCNO	fulminic acid	¹A^'	C_s
1047	HOCN	cyanic acid	¹A^'	C_s
1048	HNCS	Isothiocyanic acid
1049	HNCS	Isothiocyanic acid
1050	HSCN	thiocyanic acid	¹A^'	C_s
1051	HCO₂^-	formate anion	¹A₁	C_2v
1052	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1053	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1054	HCOO	formate neutral radical	²A^'	C_s
1055	HOCO	Hydrocarboxyl radical	¹A^'	cis
1056	HOCO	Hydrocarboxyl radical	¹A^'	trans
1057	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1058	HNO₂⁺	nitrous acid cation	²A^'	C_s
1059	O₃H⁺	protonated ozone	¹A^'	C_s
1060	O₃H⁺	protonated ozone
1061	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1062	C₂H₂O	Oxirene	¹A₁	C_2v
1063	CH₂CO	Ketene	¹A₁	C_2v
1064	CH₂CO⁺	Ketene cation	²B₁	C_2v
1065	CH₂CS	Thioketene
1066	Be(OH)₂	Beryllium hydroxide
1067	Be(OH)₂	Beryllium hydroxide
1068	Be(OH)₂	Beryllium hydroxide
1069	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1070	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1071	NH₂NO	Nitrosamide	¹A	C₁
1072	CH₂O₂	Dioxirane	¹A₁	C_2v
1073	H₂COO	Dioxymethyl radical	²A^'	C_s
1074	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1075	HCOOH	Formic acid	¹A^'	C_s
1076	HCOOH	Formic acid
1077	H₂O₃	Hydrogen trioxide	¹A	C₂
1078	HSSSH	trisulfane	¹A	C₂
1079	HSSSH	trisulfane	¹A^'	C_s
1080	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1081	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1082	BH₃CO	Borane carbonyl	¹A₁	C_3v
1083	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1084	CH₂CHO	Vinyloxy radical	²A^"	C_s
1085	CH₂COH⁺	ketene, protonated
1086	CH₃CO	Acetyl radical	²A^'	C_s
1087	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1088	CH₂NOH	formaldoxime	¹A^'	C_s
1089	CH₃NO	nitrosomethane	¹A^'	C_s
1090	CHONH₂	formamide	¹A^'	Planar
1091	CHONH₂	formamide	¹A	Non-Planar
1092	CNOH₃	1,2-oxaziridine	¹A	C₁
1093	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1094	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1095	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1096	CHSNH₂	thioformamide
1097	NHCHSH	Methanimidothioic acid
1098	CH₂OOH	CH2OOH radical	²A	C₁
1099	CH₃OO	methylperoxy radical	²A^"	C_s
1100	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1101	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1102	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1103	C₂H₄O⁺	ethylene oxide cation
1104	CH₂CHOH	ethenol	¹A^'	C_s
1105	CH₃CHO	Acetaldehyde	¹A^'	C_s
1106	CH₃CHO⁺	acetaldehyde cation
1107	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1108	C₂H₄S	Thiirane	¹A₁	C_2v
1109	CH₂CHSH	Ethenethiol
1110	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1111	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1112	NH₂CHOH⁺	Formamide, O-protonated
1113	CH₂(OH)₂	methanediol	¹A	C₂
1114	CH₃SSH	Hydrogen methyl disulfide
1115	HSCH₂SH	Methanedithiol
1116	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1117	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1118	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1119	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1120	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1121	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1122	CH₃OCH₂	methoxymethyl radical	²A	C₁
1123	NH₂CH₂OH	aminomethanol
1124	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1125	CH₃CH₂SH	ethanethiol	¹A	C₁
1126	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1127	CH₃SCH₃⁺	dimethyl sulfide cation
1128	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1129	CuF₂	Copper difluoride	²Π_g	D_∞h
1130	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1131	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1132	BrCN	Cyanogen bromide	¹Σ	C_∞v
1133	ICN	Cyanogen iodide	¹Σ	C_∞v
1134	FBO	Boron monofluoride monoxide
1135	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1136	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1137	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1138	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1139	BeBr₂	Beryllium bromide
1140	CaBr₂	Calcium dibromide
1141	FCO	Carbonyl fluoride	²A^'	C_s
1142	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1143	ClCO	carbonyl monochloride	²A^'	C_s
1144	BF₂	Boron difluoride radical	²A₁	C_2v
1145	FNO	Nitrosyl fluoride	¹A^'	C_s
1146	ClNO	Nitrosyl chloride	¹A^'	C_s
1147	FNS	Thionitrosyl fluoride	¹A^'	C_s
1148	FSN	Thiazyl fluoride	¹A^'	C_s
1149	OPCl	Phosphorus oxychloride
1150	BrNO	Nitrosyl bromide	¹A^'	C_s
1151	INO	Nitrosyl iodide	¹A^'	C_s
1152	CF₂	Difluoromethylene	¹A₁	D_∞h
1153	CF₂	Difluoromethylene	³B₁	C_2v
1154	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1155	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1156	CFCl	chlorofluoromethylene	¹A^'	C_s
1157	SiF₂	Silicon difluoride	¹A₁	C_2v
1158	SiF₂	Silicon difluoride	³B₁	C_2v
1159	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1160	CCl₂	dichloromethylene	¹A₁	C_2v
1161	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1162	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1163	GeF₂	Germanium difluoride	¹A₁	C_2v
1164	GeCl₂	Germanium dichloride	¹A₁	C_2v
1165	CBr₂	dibromomethylene	¹A₁	C_2v
1166	CBr₂	dibromomethylene	³B₁	C_2v
1167	FOO⁺	Fluorine dioxide cation
1168	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1169	OClO	Chlorine dioxide	²B₁	D_∞h
1170	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1171	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1172	ClSO	Sulfur chloride oxide	²A^"	C_s
1173	BrOO	Bromine dioxide
1174	OBrO	Bromine dioxide radical	²B₁	C_2v
1175	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1176	PF₂	Phosphorus difluoride
1177	PF₂⁺	Phosphorus difluoride cation
1178	FClO	chlorosyl fluoride	¹A^'	C_s
1179	ClOF	Chlorine hypofluorite	¹A^'	C_s
1180	SF₂	sulfur difluoride	¹A₁	C_2v
1181	SF₂^-	sulfur difluoride anion	²A^'	C_s
1182	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1183	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1184	SCl₂	Sulfur dichloride	¹A₁	C_2v
1185	SeF₂	Selenium difluoride
1186	BrOCl	Bromine hypochlorite	¹A^'	C_s
1187	SeCl₂	Selenium Dichloride
1188	SBr₂	Sulfur dibromide
1189	SeBr₂	Selenium dibromide
1190	BrOBr	Bromine oxide	¹A₁	C_2v
1191	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1192	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1193	Br₃^-	tribromide anion
1194	I₃^-	triiodide
1195	SFCl	Sulfur chloride fluoride
1196	HCCF	Fluoroacetylene	¹Σ	C_∞v
1197	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1198	HCCCl	Chloroacetylene	¹Σ	C_∞v
1199	HCCBr	bromoacetylene	¹Σ	C_∞v
1200	HFCO	formyl fluoride	¹A^'	C_s
1201	HFCO⁺	formyl fluoride cation	²A^'	C_s
1202	COHCl	Formyl chloride	¹A^'	C_s
1203	COHBr	Formyl bromide	¹A^'	C_s
1204	CHCl₂	dichloromethyl radical	²B₁	C_2v
1205	CHCl₂	dichloromethyl radical	²A^'	C_s
1206	CHF₂	difluoromethyl radical	²A	C_s
1207	CHF₂⁺	difluoromethyl cation
1208	CHFCl	Chlorofluoromethyl radical
1209	CHFCl⁺	Chlorofluoromethyl cation
1210	CHCl₂⁺	dichloromethyl cation
1211	CHBr₂	dibromomethyl radical
1212	HOClO	Chlorous acid	¹A	C₁
1213	NHF₂	difluoramine
1214	NHCl₂	dichloroamine
1215	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1216	CH₂FCl	fluorochloromethane	¹A^'	C_s
1217	SiH₂F₂	difluorosilane
1218	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1219	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1220	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1221	CH₂FI	fluoroiodomethane
1222	CH₂Br₂	dibromomethane	¹A₁	C_2v
1223	CH₂ClI	chloroiodomethane
1224	CH₂BrI	bromoiodomethane
1225	CH₂I₂	Diiodomethane
1226	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1227	CH₃MgBr	Methyl Magnesium Bromide
1228	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1229	C₂H₃I	Vinyl iodide
1230	CH₂FOH	fluoromethanol
1231	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1232	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1233	CHClCH₃	1-chloroethyl radical	²A	C₁
1234	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1235	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1236	XeF₂	Xenon difluoride
1237	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1238	C₄	Carbon tetramer	³Σ_g	D_∞h
1239	C₄	Carbon tetramer
1240	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1241	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1242	C₄H₂	Diacetylene	¹A_G	C_∞v
1243	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1244	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1245	C₄H₄	cyclobutadiene	¹A_g	D_2h
1246	C₄H₄	Tetrahedrane
1247	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1248	C₄H₆	1-Methylcyclopropene	¹A	C₁
1249	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1250	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1251	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1252	C₄H₈	methylcyclopropane	¹A^'	C_s
1253	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1254	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1255	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1256	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1257	Li₃N	trilithium nitride	¹A^'	D_3h
1258	Li₃N	trilithium nitride	¹A₁	C_3v
1259	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1260	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1261	As₄	Arsenic tetramer	¹A₁	T_d
1262	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1263	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1264	H₂CNCN	cyanamide, methylene
1265	HNCCNH	Ethenediimine
1266	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1267	CH₃N₃	methyl azide	¹A^'	C_s
1268	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1269	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1270	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1271	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1272	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1273	CH₅N₃	Guanidine	¹A	C₁
1274	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1275	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1276	H₂NCHCHNH₂	diaminoethylene
1277	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1278	CH₆N₃⁺	guanidinium	¹A₁	D₃
1279	CH₇N₃	triaminomethane
1280	C₄H₈	cyclobutane	¹A₁	D_2d
1281	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1282	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1283	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1284	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1285	N(SiH₃)₃	trisilylamine
1286	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1287	(CH₃)₃NH⁺	protonated trimethyl amine
1288	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1289	Na₂O₂	disodium dioxide
1290	K₂O₂	dipotassium dioxide
1291	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1292	ONNO	NO dimer	¹A_g	trans C2H
1293	ONNO	NO dimer	¹A₁	cis C2V
1294	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1295	CO₃^--	carbonate	¹A₁^'	D_3h
1296	CS₃^--	Carbonotrithioate
1297	NO₃^-	nitrate anion	¹A₁^'	D_3h
1298	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1299	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1300	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1301	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1302	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1303	SO₃^--	Sulfate dianion
1304	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1305	SeO₃	selenium trioxide	¹A₁^'	D_3h
1306	S₄	Sulfur tetramer
1307	S₄	Sulfur tetramer
1308	S₄	Sulfur tetramer
1309	TeO₃	Tellurium trioxide
1310	HCO₃^-	bicarbonate anion
1311	HNO₃	Nitric acid	¹A^'	C_s
1312	HSO₃	Hydroxysulfonyl radical	²A	C₁
1313	NH₂NO₂	nitramide	¹A^'	C_s
1314	C₃H₂O	Propadienal
1315	C₃H₂O	Propadienal
1316	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1317	H₂CO₃	Carbonic acid	¹A₁	C_2v
1318	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1319	H₂SO₃	Sulfurous acid	¹A^'	C_s
1320	CH₃NCO	methylisocyante
1321	HOCH₂CN	cyanomethanol
1322	CH₃COO^-	acetate anion	¹A^'	eclipsed
1323	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1324	NH₂COOH	Carbamic acid	¹A^'	C_s
1325	NH₂COOH	Carbamic acid	¹A	C₁
1326	H₃BO₃	Boric acid	¹A^'	C_3h
1327	H₃AlO₃	Aluminum hydroxide
1328	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1329	C₃H₄O	allenol	¹A^'	C_s
1330	CH₂CHCHO	Acrolein	¹A^'	C_s
1331	CH₂CHCHO	Acrolein
1332	NH₂CONH₂	Urea	¹A	C₂
1333	NH₂CONH₂	Urea	¹A^'	C_s
1334	NH₂CONH₂	Urea	¹A₁	C_2v
1335	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1336	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1337	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1338	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1339	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1340	CH₂C(OH)NH₂	1-amino vinyl alchohol
1341	CH₃C(OH)=NH	Ethaninidic acid
1342	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1343	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1344	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1345	CH₃CSNH₂	Ethanethioamide
1346	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1347	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1348	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1349	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1350	C₃H₅OH	Cyclopropanol	¹A	C₁
1351	C₃H₆O	2-Propen-1-ol	¹A	C₁
1352	C₃H₆O	Acetone enol	¹A^'	C_s
1353	C₃H₆O	Oxetane	¹A₁	C_2v
1354	C₃H₆O	Oxetane	¹A^'	C_s
1355	CH₃CH₂CHO	Propanal	¹A^'	C_s
1356	CH₃COCH₃^-	acetone anion	²A^'	C_s
1357	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1358	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1359	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1360	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1361	C₃H₇OH	1-Propanol
1362	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1363	Li₂F₂	Lithium fluoride dimer
1364	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1365	FNO₂	Nitryl fluoride	¹A₁	C_2v
1366	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1367	ClONO	chlorine nitrite	¹A^'	CS cis
1368	BrONO	Bromine nitrite	¹A^'	CS trans
1369	CF₂O	Carbonic difluoride	¹A₁	C_2v
1370	CF₂O⁺	Carbonic difluoride cation
1371	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1372	Cl₂CS	Thiophosgene	¹A₁	C_2v
1373	COBr₂	Carbonic dibromide	¹A₁	C_2v
1374	BF₃	Borane, trifluoro-	¹A^'	D_3h
1375	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1376	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1377	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1378	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1379	BF₃⁺	boron trifluoride cation
1380	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1381	BClF₂	Chlorodifluoroborane
1382	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1383	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1384	BCl₃⁺	Boron Trichloride cation
1385	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1386	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1387	BBr₃	Boron tribromide	¹A₁^'	D_3h
1388	ClO₃^-	chlorate anion	¹A₁	C_3v
1389	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1390	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1391	CF₂Cl	difluorochloromethyl radical
1392	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1393	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1394	CFCl₂	dichlorofluoromethyl radical
1395	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1396	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1397	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1398	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1399	CBr₃	tribromomethyl radical
1400	FOOF	Perfluoroperoxide	¹A	C₂
1401	ClO₂F	Chloryl fluoride	¹A^'	C_s
1402	F₂SO	Thionyl Fluoride	¹A^'	C_s
1403	ClOOCl	Dichlorine dioxide	¹A	C₂
1404	FSSF	Difluorodisulfane	¹A	C₂
1405	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1406	SOCl₂	thionyl chloride	¹A^'	C_s
1407	SSCl₂	Thiothionyl chloride
1408	SeOCl₂	selenium oxychloride	¹A^'	C_s
1409	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1410	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1411	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1412	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1413	NCl₃	nitrogen trichloride	¹A₁	C_3v
1414	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1415	SbF₃	Antimony Trifluoride
1416	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1417	SbCl₃	Antimony Trichloride
1418	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1419	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1420	NI₃	Nitrogen triiodide
1421	PI₃	Phosphorus triiodide
1422	SF₃	Sulfur trifluoride	²A^'	C_s
1423	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1424	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1425	BrF₃	Bromine trifluoride	¹A₁	C_2v
1426	IF₃	iodone trifluoride
1427	HClO₃	Chloric Acid	¹A^'	C_s
1428	HClO₃	Chloric Acid	¹A	C₁
1429	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1430	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1431	SiHF₃	trifluorosilane
1432	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1433	CDCl₃	trichloromethane-d	¹A₁	C_3v
1434	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1435	CHFClBr	fluorochlorobromomethane	¹A	C₁
1436	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1437	CHF₂I	difluoroiodomethane
1438	CHBr₂F	dibromofluoromethane
1439	CHFClI	fluorochloroiodomethane
1440	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1441	CHBr₃	bromoform	¹A₁	C_3v
1442	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1443	AsF₃H⁺	Arsenic trifluoride, protonated
1444	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1445	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1446	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1447	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1448	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1449	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1450	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1451	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1452	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1453	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1454	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1455	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1456	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1457	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1458	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1459	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1460	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1461	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1462	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1463	CH₂CHCH₂F	Allyl Fluoride
1464	CH₂CHCH₂F	Allyl Fluoride
1465	CH₃CHCHF	trans-1-Fluoro-1-propene
1466	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1467	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1468	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1469	CH₂FCH₂OH	2-fluoroethanol
1470	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1471	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1472	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1473	CH₂FCH₂CH₃	1-Fluoropropane
1474	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1475	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1476	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1477	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1478	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1479	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1480	B₅H₉	pentaborane9
1481	C₅H₄	pentatetraene
1482	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1483	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1484	C₅H₆	Propellane	¹A₁	D_3h
1485	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1486	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1487	C₅H₈	1,4-Pentadiene	¹A	C₂
1488	C₅H₈	1-pentyne	¹A^'	C_s
1489	C₅H₈	Bicyclo[1.1.1]pentane
1490	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1491	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1492	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1493	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1494	C₃H₂N₂	Malononitrile	¹A₁	C_s
1495	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1496	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1497	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1498	C₄H₄N	pyrrolide radical	²A₂	C_2v
1499	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1500	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1501	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1502	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1503	C₄H₅N	Pyrrole	¹A₁	C_2v
1504	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1505	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1506	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1507	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1508	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1509	C₄H₉N	Pyrrolidine	¹A^'	C_s
1510	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1511	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1512	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1513	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1514	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1515	B₂O₃	diboron trioxide
1516	B₂O₃	diboron trioxide
1517	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1518	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1519	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1520	PO₄^---	phosphate	¹A₁	T_d
1521	SO₄^--	sulfate	¹A₁	T_d
1522	HOONO₂	peroxy nitric acid	¹A	C₁
1523	HSO₄^-	bisulfate anion	¹A^'	C_s
1524	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1525	CHOCOOH	oxo acetic acid	¹A^'	C_s
1526	CHOOCHO	diformyl ether
1527	H₂SeO₄	Selenic acid	¹A	C₂
1528	C₃H₃NO	Isoxazole	¹A^'	C_s
1529	C₃H₃NO	Oxazole	¹A^'	C_s
1530	C₃H₃NS	Thiazole
1531	H₃PO₄	Phosphoric Acid	¹A	C₃
1532	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1533	C₄H₄Se	selenophene
1534	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1535	C₃H₄O₂	propanedial	¹A	C₁
1536	C₃H₄O₂	propenalol	¹A^'	C_s
1537	HOCHCCHOH	allenediol	¹A	C₂
1538	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1539	C₂H₄O₃	trioxolane124	¹A	C₂
1540	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1541	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1542	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1543	H₂NCH₂COOH	Glycine	¹A^'	C_s
1544	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1545	C₄H₆O	cis-2-butenal	¹A	C_s
1546	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1547	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1548	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1549	CH₂CHSCHCH₂	Divinyl sulfide
1550	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1551	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1552	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1553	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1554	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1555	C₃H₇NO	dimethylformamide	¹A^'	C_s
1556	C₄H₈O	Cyclobutanol	¹A^'	C₁
1557	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1558	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1559	C₄H₁₀O	1-Butanol	¹A^'	C_s
1560	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1561	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1562	C₄H₉SH	1-Butanethiol
1563	ClONO₂	Chlorine nitrate	¹A^'	C_s
1564	BrONO₂	Bromine nitrate	¹A^'	C_s
1565	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1566	ClO₄^-	perchlorate anion	¹A₁	T_d
1567	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1568	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1569	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1570	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1571	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1572	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1573	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1574	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1575	CBrCl₂F	bromodichlorofluoromethane
1576	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1577	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1578	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1579	CBr₂ClF	dibromochlorofluoromethane
1580	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1581	CCl₃I	trichloroiodomethane
1582	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1583	CFClBrI	fluorochlorobromoiodomethane
1584	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1585	CF₂I₂	difluorodiiodomethane
1586	CBr₄	Carbon tetrabromide	¹A₁	T_d
1587	CCl₂I₂	dichlorodiiodomethane
1588	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1589	GeBr₄	Germanium tetrabromide
1590	CI₄	tetraiodomethane
1591	SiI₄	silicon tetraiodide
1592	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1593	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1594	SeF₄	Selenium tetrafluoride
1595	SCl₄	Sulfur tetrachloride
1596	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1597	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1598	HClO₄	perchloric acid	¹A	C_s
1599	CF₃OH	trifluoromethanol	¹A^'	C_s
1600	CH₂ClCCCl	1,3-dichloropropyne
1601	CHCl₂CCH	3,3-dichloropropyne
1602	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1603	CHCl₂CHO	dichloroacetaldehyde
1604	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1605	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1606	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1607	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1608	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1609	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1610	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1611	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1612	CH₂FCH₂CH₂F	1,3-difluoropropane
1613	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1614	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1615	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1616	XeF₄	Xenon tetrafluoride
1617	C₂H₂N₂O	Furazan
1618	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1619	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1620	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1621	C₆H₄	Benzyne	¹A₁	C_2v
1622	C₆H₅^-	phenyl anion	¹A₁	C_2v
1623	C₆H₆	Prismane
1624	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1625	C₆H₆	Benzvalene	¹A₁	C_2v
1626	C₆H₆	Dewar Benzene
1627	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1628	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1629	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1630	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1631	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1632	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1633	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1634	C₆H₁₀	cyclohexene	¹A	C₂
1635	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1636	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1637	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1638	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1639	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1640	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1641	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1642	C₆H₁₂	Cyclohexane	¹A	twist boat
1643	C₆H₁₂	hex-1-ene	¹A^'	C_s
1644	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1645	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1646	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1647	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1648	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1649	B₃N₃H₆	borazine	¹A₁^'	D_3h
1650	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1651	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1652	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1653	C₅H₁₁N	Piperidine	¹A^'	NH axial
1654	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1655	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1656	C₃H₂O₃	vinylene carbonate
1657	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1658	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1659	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1660	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1661	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1662	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1663	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1664	C₅H₆O	2H-Pyran
1665	C₅H₆O	2-methylfuran	¹A^'	C_s
1666	C₅H₆O	3-Methylfuran	¹A^'	C_s
1667	C₅H₆O	Pentadienal
1668	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1669	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1670	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1671	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1672	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1673	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1674	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1675	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1676	C₃H₇ONO	Propyl nitrite	¹A	C₁
1677	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1678	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1679	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1680	C₅H₈O	Cyclopentanone	¹A	C₂
1681	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1682	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1683	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1684	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1685	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1686	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1687	C₅H₁₀O	Pentanal	¹A^'	C₁
1688	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1689	C₅H₁₂O	3-Pentanol	¹A	C₁
1690	C₄F₂	difluorobutadiyne
1691	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1692	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1693	C₂ClF₃	Ethene, chlorotrifluoro-
1694	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1695	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1696	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1697	C₂Br₄	tetrabromoethene
1698	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1699	SiF₅^-	silicon pentafluoride anion
1700	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1701	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1702	SF₅	Sulfur pentafluoride	²A₁	C_4v
1703	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1704	BrF₅	bromine pentafluoride	¹A₁	C_4v
1705	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1706	IF₅	pentafluoroiodine
1707	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1708	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1709	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1710	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1711	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1712	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1713	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1714	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1715	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1716	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1717	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1718	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1719	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1720	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1721	C₄H₈O₂	Butanoic acid	¹A	C₁
1722	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1723	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1724	C₇H₈	Norbornadiene	¹A₁	C_2v
1725	C₇H₁₂	Norbornane	¹A₁	C_2v
1726	C₇H₁₄	cycloheptane	¹A	C₂
1727	C₇H₁₆	2-methylhexane	¹A	C₁
1728	CH(CN)₃	tricyanomethane
1729	HN=C=C(CN)₂	Dicyanoketenimine
1730	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1731	C₆H₁₃N	cyclohexanamine	¹A	C₁
1732	C₆H₁₅N	triethylamine	¹A	C₃
1733	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1734	C₅H₄O₂	furfural	¹A^'	OCCO cis
1735	C₅H₄O₂	furfural	¹A^'	OCCO trans
1736	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1737	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1738	C₅H₈O₂	Acetylacetone	¹A	C₂
1739	C₇H₁₀	Norbornene
1740	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1741	C₆H₁₂O	Oxepane
1742	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1743	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1744	F₂CCCF₂	tetrafluoroallene
1745	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1746	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1747	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1748	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1749	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1750	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1751	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1752	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1753	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1754	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1755	C₆H₅Br	bromobenzene	¹A₁	C_2v
1756	C₈H₆	Calicene	¹A₁	C_2v
1757	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1758	C₈H₆	Pentalene	¹A_g	C_2h
1759	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1760	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1761	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1762	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
1763	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1764	S₄N₄	Tetrasulfur tetranitride
1765	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1766	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1767	C₅H₉NO₂	Proline	¹A	C₁
1768	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1769	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1770	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1771	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1772	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1773	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1774	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1775	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1776	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1777	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1778	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1779	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1780	C₆H₄Cl₂	1,4-dichlorobenzene
1781	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1782	C₉H₈	Indene	¹A^'	C_s
1783	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1784	C₉H₂₀	Nonane	¹A₁	C_2v
1785	C(CN)₄	tetracyanomethane	¹A₁	T_d
1786	C₅H₄N₄	purine	¹A	C_s
1787	C₈H₇N	Indole	¹A^'	C_s
1788	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1789	C₆H₅COOH	benzoic acid	¹A^'	C_s
1790	CH₃COC₆H₅	acetophenone	¹A	C₁
1791	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1792	C₃F₆	hexafluoropropene
1793	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1794	C₈H₁₈O	1-Octanol
1795	C₁₀H₈	Azulene	¹A₁	C_2v
1796	C₁₀H₈	naphthalene	¹A_g	D_2h
1797	C₁₀H₁₀	bullvalene
1798	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1799	C₁₀H₂₂	Decane	¹A_G	C_2h
1800	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1801	C₄F₆	perfluorobutadiene	¹A	C₂
1802	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1803	C₁₂H₈	biphenylene	¹A_g	D_2h
1804	C₁₂H₁₀	Heptalene	¹A	C₂
1805	S₂F₁₀	disulphur decafluoride
1806	C₁₄H₁₄	Bibenzyl	¹A	C₂
1807	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1808	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1809	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1810	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1811	C₂₄H₁₂	Coronene	¹A_1G	D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	HeH	Helium hydride	heh
8	Ca	Calcium atom	ca
9	Zn^-	Zinc atom anion	zn-
10	Zn⁺	Zinc atom cation	zn+
11	AlH	aluminum monohydride	alh
12	BH₂	boron dihydride	bh2
13	AlH₂	aluminum dihydride	alh2
14	Ti^-	Titanium atom anion	ti-
15	Ti⁺	Titanium atom cation	ti+
16	SiH₂	silicon dihydride	sih2
17	SiH₄⁺	Silane cation	sih4+
18	NH	Imidogen	nh
19	ND₂	Amidogen-d2	nd2
20	PH₂	Phosphino radical	ph2
21	ND₃	Ammonia-d3	nd3
22	Cr	Chromium atom	cr
23	DO	Hydroxyl-d	od
24	DS	Mercapto-d	ds
25	D₂O	Deuterium oxide	d2o
26	D₂S	Hydrogen sulfide-d2	d2s
27	Mn	Manganese atom	mn
28	I^-	Iodine atom anion	iodine-
29	I⁺	Iodine atom cation	iodine+
30	DCl	Hydrochloric acid-d	dcl
31	HI⁺	Hydrogen iodide cation	hi+
32	H₂I⁺	Iodonium	h2i+
33	Fe	Iron atom	fe
34	NeH	neon hydrogen	neh
35	Co	Cobalt atom	cobalt
36	Ni	Nickel atom	ni
37	Li₂^-	lithium diatomic anion	li2-
38	Li₂⁺	lithium diatomic cation	li2+
39	NaLi^-	lithium sodium anion	lina-
40	Al₂	Aluminum diatomic	al2
41	BC⁺	boron monocarbide cation	bc+
42	CH₃SiH₃	methyl silane	ch3sih3
43	CP	Carbon monophosphide	cp
44	SiN	Silicon nitride	sin
45	TiN	Titanium mononitride	tin
46	SbN	Antimony nitride	sbn
47	HCP	Phosphaethyne	hcp
48	HPO	Hydrogen phosphorus oxide	hpo
49	P₂H₄	Diphosphine	p2h4
50	CH₃PH₂	Methyl phosphine	ch3ph2
51	BeS	beryllium sulfide	bes
52	MgO	magnesium oxide	mgo
53	MgS	magnesium sulfide	mgs
54	AlO	Aluminum monoxide	alo
55	BS	boron sulfide	bs
56	AlS	Aluminum sulfide	als
57	SiO^-	silicon monoxide anion	sio-
58	CSe⁺	Carbon monoselenide cation	cse+
59	NS	Mononitrogen monosulfide	ns
60	NaOH	sodium hydroxide	naoh
61	MgOH	magnesium hydroxide	mgoh
62	CaOH	Calcium monohydroxide	caoh
63	CH₃O	Methoxy radical	ch3o
64	CH₃S	thiomethoxy	ch3s
65	CH₃SeH	Methane selenol	ch3seh
66	H₂ONH₃	Water Ammonia Dimer	h2onh3
67	NaBr	Sodium Bromide	nabr
68	KI	Potassium Iodide	ki
69	BeF	Beryllium monofluoride	bef
70	BeCl	beryllium monochloride	becl
71	MgF	Magnesium monofluoride	mgf
72	CaF	Calcium monofluoride	caf
73	MgCl	magnesium monochloride	mgcl
74	CaCl	calcium monochloride	cacl
75	ZnF^-	Zinc monofluoride anion	znf-
76	ZnF⁺	Zinc monofluoride cation	znf+
77	BCl	boron monochloride	bcl
78	CCl	carbon monochloride	ccl
79	NF	nitrogen fluoride	nf
80	PF	phosphorus monofluoride	pf
81	PCl	phosphorus chloride	pcl
82	SbF	Antimony monofluoride	sbf
83	SbCl	Antimony monochloride	sbcl
84	IO	Iodine monoxide	io
85	DOCl	Hypochlorous acid-d	docl
86	FHF	Hydrogen difluoride	fhf
87	H₂F₂	Hydrogen fluoride dimer	h2f2
88	CH₃Cl⁺	Methyl chloride cation	ch3cl+
89	C₃H₃	Propargyl radical	propargyl
90	C₃H₃^-	Propargyl anion	c3h3-
91	C₃H₃⁺	cyclopropenyl cation	cpr+
92	CuCN	Copper cyanide	cucn
93	HCNN	diazomethyl radical	hcnn
94	CH₂NN	diazomethane	ch2nn
95	C₂H₅N	Aziridine	c2h5n
96	NH₂BHNH₂	diaminoborane	nh2bhnh2
97	CH₃NHCH₃	Dimethylamine	ch3nhch3
98	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
99	BO₂	Boron dioxide	bo2
100	SiO₂	silicon dioxide	sio2
101	CS₂H⁺	Carbon disulfide, protonated	cs2h+
102	HNCO	Isocyanic acid	hnco
103	HNNO	nitrosoazane	hnno
104	HNO₂	Nitrous acid	hno2
105	HCCOH	ethynol	hccoh
106	CH₃CO^-	Acetyl anion	ch3co-
107	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
108	CH₃OOH	Methyl peroxide	ch3ooh
109	H₂OH₂CO	water formaldehyde dimer	h2oh2co
110	CH₃CH₂OH	Ethanol	etoh
111	CH₃OCH₃	Dimethyl ether	meome
112	CH₃OHH₂O	methanol water dimer	ch3ohh2o
113	H₂OCH₃OH	water methanol dimer	h2och3oh
114	FCN	Cyanogen fluoride	fcn
115	ClCN	chlorocyanogen	clcn
116	MgCl₂	Magnesium dichloride	mgcl2
117	ZnCl₂	Zinc dichloride	zncl2
118	CaF₂	Calcium difluoride	caf2
119	SiCl₂	Dichlorosilylene	sicl2
120	FOO	Dioxygen monofluoride radical	foo
121	ClOO	chloroperoxy radical	cloo
122	ClS₂	Sulfur chloride	cls2
123	NF₂	Difluoroamino radical	nf2
124	F₂O	Difluorine monoxide	f2o
125	Cl₂O	Dichlorine monoxide	cl2o
126	BHF₂	Difluoroborane	bhf2
127	BHCl₂	Borane, dichloro-	bhcl2
128	CH₂CHF⁺	fluoroethene cation	ch2chf+
129	C₂H₃Cl	Ethene, chloro-	ch2chcl
130	C₂H₃Br	vinyl bromide	c2h3br
131	C₂H₅F	fluoroethane	c2h5f
132	CH₃CH₂Cl	Ethyl chloride	c2h5cl
133	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
134	C₂H₅I	Ethyl iodide	c2h5i
135	C₄H₆	Cyclobutene	c822355
136	C₄H₆	Methylenecyclopropane	c6142730
137	CH₂CCHCH₃	1,2-Butadiene	butad12
138	CH₃CCCH₃	2-Butyne	c503173
139	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
140	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
141	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
142	B(CH₃)₃	trimethylborane	bme3
143	C(CH₃)₃	Tert-butyl radical	tbutyl
144	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
145	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
146	CH₃CH(CH₃)CH₃	Isobutane	isobutane
147	SiH(CH₃)₃	trimethylsilane	trimsi
148	P₄	Phosphorus tetramer	p4
149	C₃H₃N	acrylonitrile	ch2chcn
150	C₃H₇N	Cyclopropylamine	cpram
151	C₃H₇N	Azetidine	azet
152	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
153	N(CH₃)₃	Trimethylamine	trimeam
154	Li₂O₂	dilithium dioxide	li2o2
155	B₂O₂	Diboron dioxide	b2o2
156	CO₃	Carbon trioxide	co3
157	NO₃	Nitrogen trioxide	no3
158	C₂H₂CO	cyclopropenone	c2h2co
159	HCCCHO	2-propynal	hcccho
160	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
161	H₂CS₃	thiocarbonic acid	h2cs3
162	C₂H₃NO	Nitrosoethylene	c2h3no
163	CH₃ONO	Methyl nitrite	ch3ono
164	C₃H₄O	2-Propyn-1-ol	c107197
165	C₃H₄O	Cyclopropanone	cpone
166	C₃H₄O	Methylketene	c6004440
167	NH₂CONH₂⁺	Urea cation	urea+
168	NH₂CSNH₂	Thiourea	thiourea
169	CH₃COOH	Acetic acid	ch3cooh
170	CH₃OCHO	methyl formate	ch3ocho
171	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
172	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
173	HCOOHH₂O	Formic acid water dimer	hcoohh2o
174	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
175	CH₃CONH₂	Acetamide	acetamide
176	C₃H₆O	Propylene oxide	prox
177	CH₃COCH₃	Acetone	acetone
178	C₃H₆S	Thietane	thietane
179	C₃H₆S	Thiirane, methyl-	methiirane
180	C₂H₆O₂	1,2-Ethanediol	ethdiol
181	CH₃SOCH₃	Dimethyl sulfoxide	dmso
182	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
183	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
184	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
185	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
186	C₃H₇SH	1-Propanethiol	prsh
187	CH₃CHSHCH₃	2-Propanethiol	isoprsh
188	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
189	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
190	Na₂F₂	Sodium Fluoride Dimer	na2f2
191	Na₂Cl₂	Disodium dichloride	na2cl2
192	C₂F₂	difluoroacetylene	c2f2
193	C₂Cl₂	dichloroacetylene	c2cl2
194	ClNO₂	Nitryl chloride	clno2
195	N₂F₂	(Z)-Difluorodiazene	n2f2_z
196	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
197	CCl₂O	Phosgene	cl2co
198	AlF₂Cl	Aluminum chloride difluoride	alclf2
199	AlFCl₂	Aluminum dichloride fluoride	alcl2f
200	AlCl₃	Aluminum trichloride	alcl3
201	AlBr₃	Aluminum Bromide	albr3
202	ClO₃	Chlorine trioxide	clo3
203	BrO₃^-	Bromate anion	bro3-
204	CF₃	Trifluoromethyl radical	cf3
205	CCl₃	Trichloromethyl radical	ccl3
206	PF₃	Phosphorus trifluoride	pf3
207	PCl₃	Phosphorus trichloride	pcl3
208	AsBr₃	Arsenic tribromide	asbr3
209	ClSSCl	Disulfur dichloride	s2cl2
210	CHCl₃	Chloroform	chcl3
211	SiHCl₃	Trichlorosilane	sihcl3
212	CHCl₂I	dichloroiodomethane	chcl2i
213	CHI₃	Iodoform	chi3
214	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
215	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
216	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
217	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
218	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
219	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
220	CH₃COF	Acetyl fluoride	ch3cof
221	CH₃COCl	Acetyl Chloride	ch3cocl
222	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
223	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
224	CH₂CFCH₃	2-fluoropropene	2fpro
225	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
226	C₅H₆	1,3-Cyclopentadiene	c542927
227	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
228	C₅H₆	3-Penten-1-yne, (E)-	c2004695
229	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
230	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
231	C₅H₆	Cyclopropylacetylene	c6746947
232	C₅H₇	1,3-pentadienyl radical	pdyl
233	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
234	C₅H₈	1,2-Pentadiene	c591957
235	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
236	C₅H₈	1,3-Pentadiene, (E)-	c2004708
237	C₅H₈	2,3-Pentadiene	c591968
238	C₅H₈	Cyclobutane, methylene-	c1120565
239	C₅H₈	Cyclopentene	c142290
240	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
241	C₅H₁₀	1-Butene, 2-methyl-	c563462
242	C₅H₁₀	2-Butene, 2-methyl-	c513359
243	C₅H₁₀	2-Pentene, (E)-	c646048
244	C₅H₁₀	2-Pentene, (Z)-	c627203
245	C₅H₁₀	Cyclopentane	c287923
246	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
247	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
248	C₅H₁₂	Butane, 2-methyl-	buta2
249	C₅H₁₂	Pentane	pentane
250	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
251	N₂O₃	Dinitrogen trioxide	n2o3
252	C₂H₃N₃	1H-1,2,4-Triazole	c288880
253	C₃H₄N₂	1H-Pyrazole	1hpyraz
254	C₄H₅N	(E)-2-Butenenitrile	c627269
255	C₄H₅N	(Z)-2-Butenenitrile	c1190767
256	C₄H₅N	2H-pyrrole	pyrrole2
257	C₄H₅N	3H-pyrrole	pyrrole3
258	C₄H₅N	Cyclopropanecarbonitrile	c5500210
259	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
260	C₃H₆N₂	3-Aminopropionitrile	c151188
261	C₅H₈	Bicyclo[2.1.0]pentane	c185944
262	C₅H₈	Spiropentane	c157404
263	C₄H₉N	Cyclobutylamine	cbam
264	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
265	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
266	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
267	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
268	CaCO₃	Calcium Carbonate	caco3
269	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
270	H₂SO₄	Sulfuric acid	h2so4
271	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
272	CH₃NO₃	Methyl nitrate	ch3no3
273	C₄H₄O	Furan	furan
274	C₄H₄O⁺	Furan cation	furan+
275	C₄H₄S	Thiophene	furans
276	C₃H₄O₂	β–Propiolactone	beta
277	C₃H₄O₂	2-Propenoic acid	propenoic2
278	CH₂CHCONH₂	Acrylamide	c79061
279	CH₅N₃S	Hydrazinecarbothioamide	c79196
280	C₄H₆O	Cyclobutanone	cbutone
281	C₄H₆O	Furan, 2,3-dihydro-	furan23h
282	CHOCHCHCH₃	2-Butenal	butenal2
283	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
284	C₂H₆N₂O	Urea, methyl-	c598505
285	C₃H₆O₂	1,3-Dioxolane	dioxolane
286	C₃H₇NO	Propanamide	propanam
287	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
288	C₄H₈O	Furan, tetrahydro-	thf
289	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
290	CH₃COCH₂CH₃	2-Butanone	buta2one
291	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
292	CHOCH₂CH₂CH₃	Butanal	butanal
293	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
294	C₃H₈O₂	Methane, dimethoxy-	c109875
295	C₃H₈O₂	Propylene glycol	c57556
296	C₃H₈S₂	1,3-Propanedithiol	c109808
297	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
298	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
299	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
300	C₄H₁₀O	Ethoxy ethane	etoet
301	C₄H₁₀O	Propane, 2-methoxy-	c598538
302	C₄H₁₀O⁺	1-Butanol cation	butanol1+
303	C₂H₅SC₂H₅	Diethyl sulfide	etset
304	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
305	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
306	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
307	FNO₃	Fluorine nitrate	fno3
308	ClFO₃	Perchloryl fluoride	clfo3
309	SO₂Cl₂	Sulfuryl chloride	so2cl2
310	F₃NO	Nitrogen trifluoride oxide	f3no
311	F₃PO	Phosphoryl fluoride	pf3o
312	Cl₃PO	Phosphoryl chloride	pcl3o
313	CF₄	Carbon tetrafluoride	cf4
314	SiF₄	Silicon tetrafluoride	sif4
315	CFCl₃	Trichloromonofluoromethane	cfcl3
316	CCl₄	Carbon tetrachloride	ccl4
317	CCl₄⁺	Carbon tetrachloride cation	ccl4+
318	SiCl₄	Silane, tetrachloro-	sicl4
319	CF₃I	trifluoroiodomethane	cf3i
320	CBr₃I	tribromoiododmethane	cbr3i
321	CHClCCl₂	Trichloroethylene	chclccl2
322	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
323	HSO₃F	Fluorosulfonic acid	hso3f
324	CHClCCHCl	1,3-dichloroallene	chclcchcl
325	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
326	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
327	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
328	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
329	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
330	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
331	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
332	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
333	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
334	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
335	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
336	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
337	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
338	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
339	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
340	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
341	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
342	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
343	C₄H₉F	1-fluorobutane	butaf1
344	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
345	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
346	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
347	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
348	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
349	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
350	C₆H₅	phenyl	phenyl
351	C₆H₆	2,4-Hexadiyne	hexadiyne
352	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
353	C₆H₆	Benzene	benzene
354	C₆H₆⁺	Benzene cation	c6h6+
355	C₆H₈	(E)-hexa-1,3,5-triene	c821078
356	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
357	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
358	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
359	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
360	C₆H₈	3-Methylenecyclopentene	c930267
361	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
362	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
363	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
364	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
365	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
366	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
367	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
368	C₆H₁₀	1-Hexyne	hexyne1
369	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
370	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
371	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
372	C₆H₁₀	2-Hexyne	c764352
373	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
374	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
375	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
376	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
377	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
378	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
379	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
380	C₆H₁₂	3-methylenepentane	c760214
381	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
382	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
383	C₆H₁₂	Cyclopentane, methyl-	c96377
384	C₆H₁₂	Ethylcyclobutane	c4806615
385	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
386	C₆H₁₄	Hexane	hexane
387	C₆H₁₄	Pentane, 2-methyl-	penta2
388	C₆H₁₄	Pentane, 3-methyl-	penta3
389	C₄N₂	2-Butynedinitrile	c4n2
390	C₃H₃N₃	1,3,5-Triazine	triazine135
391	CH₃N₅	5-Aminotetrazole	c4418615
392	C₄H₄N₂	1,3-Diazine	diazine13
393	C₄H₄N₂	Pyridazine	pyridazine
394	C₄H₄N₂	Succinonitrile	c110612
395	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
396	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
397	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
398	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
399	C₅H₅N	E-2,4-pentadienenitrile	bdcn
400	C₅H₅N	Pyridine	pyridine
401	C₆H₆	Fulvene	fulvene
402	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
403	C₅H₇N	(E)-2-Pentenenitrile	c26294984
404	C₅H₇N	(E)-3-Pentenenitrile	c16529661
405	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
406	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
407	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
408	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
409	C₅H₉N	Pentanenitrile	c110598
410	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
411	C₅H₁₁N	Cyclopentanamine	cypentam
412	C₄H₁₂N₂	1,2-Butanediamine	c4426486
413	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
414	Li₂CO₃	Lithium Carbonate	li2co3
415	C₂O₄^--	oxalate anion	c2o4
416	N₂O₄	Dinitrogen tetroxide	n2o4
417	C₄H₄O₂	2(5H)-Furanone	furanone
418	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
419	C₂H₄N₂O₂	Oxalamide	oxalamide
420	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
421	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
422	C₂H₄O₄	Formic acid dimer	fadimer
423	C₄H₅NO	3-Methylisoxazole	isox3m
424	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
425	C₄H₅NS	4-Methylthiazole	c693958
426	C₅H₆S	Thiophene, 2-methyl-	c554143
427	C₅H₆S	Thiophene, 3-methyl-	c616444
428	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
429	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
430	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
431	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
432	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
433	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
434	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
435	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
436	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
437	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
438	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
439	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
440	C₄H₇NO	2-Pyrrolidinone	c616455
441	C₄H₇NO	Methacrylamide	c79390
442	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
443	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
444	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
445	NH₂COOC₂H₅	Urethane	urethane
446	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
447	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
448	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
449	NH₂CONHC₂H₅	Urea, ethyl-	c625525
450	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
451	C₄H₈O₂	1,4-Dioxane	dioxan14
452	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
453	C₄H₈OS	s-Ethyl thioacetate	c625605
454	C₃H₈O₃	1,2,3-Propanetriol	glycerin
455	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
456	C₄H₉NO	Butanamide	c541355
457	C₄H₉NO	Propanamide, 2-methyl-	c563837
458	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
459	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
460	C₅H₁₀O	2-Pentanone	mpk
461	C₅H₁₀O	Cyclopentanol	c96413
462	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
463	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
464	C₅H₁₀S	Cyclopentanethiol	c1679078
465	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
466	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
467	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
468	C₄H₁₀O₂	1,3-Butanediol	budiol13
469	C₄H₁₀O₂	1,4-Butanediol	budiol14
470	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
471	C₄H₁₀OS	Diethyl sulfoxide	c70291
472	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
473	C₄H₁₁NO	Diethylhydroxylamine	c3710847
474	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
475	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
476	C₅H₁₂O	1-Pentanol	pentanol1
477	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
478	C₅H₁₂O	2-Pentanol	peol2
479	C₅H₁₂O	Butane, 1-methoxy-	meobu
480	C₅H₁₂O	Propane, 1-ethoxy-	proet
481	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
482	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
483	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
484	C₅H₁₂S	1-Pentanethiol	c110667
485	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
486	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
487	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
488	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
489	C₅H₁₂S	Ethyl propyl sulfide	c4110503
490	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
491	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
492	CF₃CN	Acetonitrile, trifluoro-	cf3cn
493	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
494	B₂F₄	Diboron tetrafluoride	b2f4
495	C₂F₄	Tetrafluoroethylene	c2f4
496	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
497	C₂FCl₃	fluorotrichloroethene	c2fcl3
498	C₂Cl₄	Tetrachloroethylene	c2cl4
499	PF₅	Phosphorus pentafluoride	pf5
500	PCl₅	Phosphorus pentachloride	pcl5
501	SbCl₅	Antimony pentachloride	sbcl5
502	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
503	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
504	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
505	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
506	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
507	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
508	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
509	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
510	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
511	C₆H₅CH₂	benzyl radical	benzyl
512	C₆H₅CH₃	toluene	toluene
513	C₇H₈	cycloheptatriene	cht
514	C₇H₈	Quadricyclane	qucy
515	C₇H₁₆	3-methylhexane	hex3m
516	C₇H₁₆	heptane	heptane
517	C₆H₇N	2-Methylpyridine	mp
518	C₆H₅NH₂	aniline	aniline
519	N₂O₅	Dinitrogen pentoxide	n2o5
520	C₄H₂O₃	Maleic Anhydride	malan
521	C₆H₅O	phenoxy radical	phenoxy
522	C₅H₅NO	2(1H)-Pyridinone	c72762006
523	C₅H₅NO	2(3H)-Pyridinone	c9000048
524	C₅H₅NO	2(5H)-Pyridinone	c9000037
525	C₅H₅NO	2-Pyridinol	c109104
526	C₅H₅NO	3(2H)-Pyridinone	c9000004
527	C₅H₅NO	3(4H)-Pyridinone	c9000026
528	C₅H₅NO	3(6H)-Pyridinone	c9000015
529	C₅H₅NO	3-Pyridinol	c109002
530	C₅H₅NO	4(1H)-Pryidinone	c9000060
531	C₅H₅NO	4(3H)-Pryidinone	c9000059
532	C₅H₅NO	4-Pyridinol	c626642
533	C₆H₅OH	phenol	phenol
534	C₆H₆O	2,4-Cyclohexadienone	c24599573
535	C₆H₅SH	Benzenethiol	phsh
536	C₄H₈O₂S	Sulfolane	sulfolane
537	CH(C₂H₃)₃	trivinyl methane	tvm
538	C₆H₁₂O	hexanal	c6h12o
539	CF₃COCl	trifluoroacetyl chloride	cf3cocl
540	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
541	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
542	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
543	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
544	C₆H₅CCH	phenylacetylene	phac
545	C₆H₅CHCH₂	Styrene	styrene
546	C₈H₈	cubane	cubane
547	C₈H₈	cyclooctatetraene	cot
548	C₆H₅CH₂CH₃	Ethylbenzene	etbz
549	CH₃C₆H₄CH₃	meta-xylene	mxylene
550	CH₃C₆H₄CH₃	paraxylene	pxylene
551	C₈H₁₆	cyclooctane	cyclooct
552	C₈H₁₈	Octane	c8h18
553	C₄O₄^--	squarate dianion	c4o4--
554	S₈	Octasulfur	s8
555	C₄H₄N₂O₂	Uracil	uracil
556	C₆H₅OCH₃	Anisole	anisole
557	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
558	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
559	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
560	C₂F₆	hexafluoroethane	c2f6
561	IF₇	Iodine heptafluoride	if7
562	C₆H₄F₂	metadifluorobenzene	mdfb
563	C₉H₁₂	n-propyl benzene	prbz
564	C₆H₅NO₂	Nitrobenzene	c6h5no2
565	C₁₀H₁₆	adamantane	adamantane
566	C₆N₄^-	tetracyanoethylene anion	tcne-
567	C₃F₈	perfluoropropane	c3f8
568	Fe(CO)₅	Iron pentacarbonyl	ipc
569	Fe(C₅H₅)₂	ferrocene	fecp2
570	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
571	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
572	C₁₂H₈	Acenaphthylene	acenaph
573	C₁₂H₁₀	biphenyl	biphenyl
574	C₆H₁₂O₆	Inositol	inositol
575	C₆F₆	hexafluorobenzene	c6f6
576	C₁₃H₁₀	Fluorene	fluorene
577	C₁₄H₁₀	Anthracene	anth
578	C₁₄H₁₀	Phenanthrene	phenanthrene
579	C₁₈H₁₂	Tetracene	tetracene
580	C₆₀	Buckminsterfullerene	c60

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

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