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

List of which calculations are completed at B97D3 /6-31+G**

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	D^-	Deuterium atom anion	²S	K_h
3	D⁺	Deuterium atom cation		K_h
4	H	Hydrogen atom	¹S	K_h
5	H^-	Hydrogen atom anion	²S	K_h
6	H⁺	Hydrogen atom cation		K_h
7	D₂	Deuterium diatomic	¹Σ_g	D_∞h
8	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
9	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
10	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
11	HD	Deuterium hydride	¹Σ_g	D_∞h
12	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
13	He	Helium atom	¹S	K_h
14	He	Helium atom
15	He^-	Helium atom anion	²S	K_h
16	He⁺	Helium atom cation	²S	K_h
17	HeH	Helium hydride	²Σ	C_∞v
18	HeH⁺	Helium hydride cation	¹Σ	C_∞v
19	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
20	Li	Lithium atom	²S	K_h
21	Li^-	Lithium atom anion	¹S	K_h
22	Li⁺	Lithium atom cation	¹S	K_h
23	Na	Sodium atom	²S	K_h
24	Na^-	Sodium atom anion	¹S	K_h
25	Na⁺	Sodium atom cation	¹S	K_h
26	K	Potassium atom	²S	K_h
27	K^-	Potassium atom anion	¹S	K_h
28	K⁺	Potassium atom cation	¹S	K_h
29	Cu	Copper atom	²S	K_h
30	Cu^-	Copper atom anion	¹S	K_h
31	Cu⁺	Copper atom cation	¹S	K_h
32	LiH	Lithium Hydride	¹Σ	C_∞v
33	LiH^-	lithium hydride anion	²Σ	C_∞v
34	LiH⁺	lithium hydride cation	²Σ	C_∞v
35	NaH	sodium hydride	¹Σ	C_∞v
36	NaH^-	sodium hydride anion	²Σ	C_∞v
37	NaH⁺	sodium hydride cation	²Σ	C_∞v
38	KH	Potassium hydride	¹Σ	C_∞v
39	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
40	CuH	Copper monohydride	¹Σ	C_∞v
41	Be	Beryllium atom	¹S	K_h
42	Be^-	Beryllium atom anion	²P	K_h
43	Be⁺	Beryllium atom cation	²S	K_h
44	Mg	Magnesium atom	¹S	K_h
45	Mg^-	Magnesium atom anion	²P	K_h
46	Mg⁺	Magnesium atom cation	²S	K_h
47	Ca	Calcium atom	¹S	K_h
48	Ca^-	Calcium atom anion	²D	K_h
49	Ca⁺	Calcium atom cation	²S	K_h
50	Zn	Zinc atom	¹S	K_h
51	Zn^-	Zinc atom anion	²P	K_h
52	Zn⁺	Zinc atom cation	²S	K_h
53	BeH	beryllium monohydride	²Σ	C_∞v
54	BeH^-	berylium monohydride anion	¹Σ	C_∞v
55	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
56	MgH	magnesium monohydride	²Σ	C_∞v
57	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
58	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
59	CaH	Calcium monohydride	²Σ	C_∞v
60	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
61	TiH	Titanium monohydride	⁴Φ	C_∞v
62	ZnH	Zinc monohydride	²Σ	C_∞v
63	ZnH⁺	Zinc, protonated
64	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
65	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
66	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
67	BeH₂⁺	Beryllium dihydride cation
68	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
69	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
70	CaH₂	Calcium Hydride	¹A₁	C_2v
71	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
72	ZnH₂	Zinc hydride	¹A₁	C_2v
73	B	Boron atom	²P	K_h
74	B	Boron atom	⁴P	K_h
75	B^-	Boron atom anion	³P	K_h
76	B^-	Boron atom anion	¹D	K_h
77	B⁺	Boron atom cation	¹S	K_h
78	Al	Aluminum atom	²P	K_h
79	Al^-	Aluminum atom anion	³P	K_h
80	Al^-	Aluminum atom anion	¹D	K_h
81	Al⁺	Aluminum atom cation	¹S	K_h
82	Sc	Scandium atom	²D	K_h
83	Sc	Scandium atom	⁴F	K_h
84	Sc⁺	Scandium cation	³D	K_h
85	Ga	Gallium atom	²P
86	Ga^-	Gallium atom anion	³P	O_h
87	Ga⁺	Gallium atom cation	¹S
88	BH	Boron monohydride	¹Σ	C_∞v
89	BH^-	boron monohydride anion	²Π	C_∞v
90	BH^-	boron monohydride anion	⁴Σ	C_∞v
91	BH⁺	boron monohydride cation	²Σ	C_∞v
92	AlH	aluminum monohydride	¹Σ	C_∞v
93	AlH^-	aluminum monohydride anion	²Π	C_∞v
94	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
95	ScH	Scandium monohydride	¹Σ	C_∞v
96	GaH	Gallium monohydride	¹Σ	C_∞v
97	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
98	BH₂	boron dihydride	²A₁	C_2v
99	BH₂^-	boron dihydride anion	³B₁	C_2v
100	BH₂^-	boron dihydride anion	¹A₁	C_2v
101	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
102	AlH₂	aluminum dihydride	²A₁	C_2v
103	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
104	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
105	BH₃	boron trihydride	¹A₁^'	D_3h
106	BH₃^-	boron trihydride anion	²A₂^"	D_3h
107	BH₃^-	boron trihydride anion	²A₁	C_3v
108	BH₃⁺	boron trihydride cation	²E^'	D_3h
109	BH₃⁺	boron trihydride cation	²B₂	C_2v
110	BH₃⁺	boron trihydride cation		C_2v
111	AlH₃	aluminum trihydride	¹A₁^'	D_3h
112	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
113	AlH₃^-	aluminum trihydride anion		C_3v
114	AlH₃⁺	aluminum trihydride cation	²E	D_3h
115	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
116	GaH₃	Gallium trihydride	¹A₁^'	D_3h
117	BH₄^-	borohydride anion	¹A₁	T_d
118	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
119	C	Carbon atom	³P₀	K_h
120	C	Carbon atom	³P₁	K_h
121	C^-	Carbon atom anion	⁴S	K_h
122	C^-	Carbon atom anion	²D	K_h
123	C⁺	Carbon atom cation	²P	K_h
124	Si	Silicon atom	³P	K_h
125	Si	Silicon atom	¹S	K_h
126	Si^-	Silicon atom anion	⁴S	K_h
127	Si⁺	Silicon atom cation	²P	K_h
128	Ti	Titanium atom	³F	K_h
129	Ti^-	Titanium atom anion	⁴F	K_h
130	Ti⁺	Titanium atom cation	²D	K_h
131	Ge	Germanium atom	³P	K_h
132	Ge^-	Germanium anion	⁴S	K_h
133	Ge⁺	Germanium cation	²P	K_h
134	CH	Methylidyne	²Π_1/2	C_∞v
135	CH	Methylidyne	⁴Σ^-	C_∞v
136	CH^-	methylidyne anion	³Σ	C_∞v
137	CH⁺	Methylidyne cation	¹Σ	C_∞v
138	SiH	Silylidyne	²Π	C_∞v
139	SiH^-	silicon monohydride anion	³Σ	C_∞v
140	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
141	GeH	germylidene	²Π	C_∞v
142	CH₂	Methylene	³B₁	C_2v
143	CH₂	Methylene	³Σ_G	D_∞h
144	CH₂	Methylene	¹A₁	C_2v
145	CH₂^-	methylene anion	²B₁	C_2v
146	CH₂⁺	methylene cation	²A₁	C_2v
147	CH₂⁺	methylene cation	²Π	D_∞h
148	SiH₂	silicon dihydride	¹A₁	C_2v
149	SiH₂	silicon dihydride	³B₁	C_2v
150	SiH₂^-	silicon dihydride anion	²B₁	C_2v
151	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
152	GeH₂	germylene	¹A₁	C_2v
153	GeH₂^-	germylene anion	²B₁	C_2v
154	CH₃	Methyl radical	²A₁	D_3h
155	CH₃^-	methyl anion	¹A₁	C_3v
156	CH₃⁺	methyl cation	¹A₁^'	D_3h
157	SiH₃	Silyl radical	²A₁	C_3v
158	SiH₃^-	Silyl anion	¹A₁	C_3v
159	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
160	GeH₃	Germyl radical	²A₁	C_3v
161	GeH₃⁺	germyl cation	¹A₁^'	D_3h
162	CD₄	methane-d4	¹A₁	T_d
163	CH₂D₂	methane-d2	¹A₁	C_2v
164	CH₃D	methane-d	¹A₁	C_3v
165	CH₄	Methane	¹A₁	T_d
166	CH₄⁺	Methane cation	²B₁	C_2v
167	CH₄⁺	Methane cation	²T₂	T_d
168	CH₄⁺	Methane cation	²B₂	D_2d
169	CHD₃	methane-d3	¹A₁	C_3v
170	SiH₂D₂	silane-d2
171	SiH₄	Silane	¹A₁	T_d
172	SiH₄⁺	Silane cation	²B₁	C_2v
173	GeH₄	Germane	¹A₁	T_d
174	SiH₅⁺	Silane, protonated
175	N	Nitrogen atom	⁴S	K_h
176	N	Nitrogen atom	²D	K_h
177	N^-	Nitrogen atom anion	³S	K_h
178	N⁺	Nitrogen atom cation	³P	K_h
179	P	Phosphorus atom	⁴S	K_h
180	P^-	Phosphorus atom anion	³P	K_h
181	P⁺	Phosphorus atom cation	³P	K_h
182	V	Vanadium atom	⁴F	K_h
183	V⁺	Vanadium atom cation	⁵D	K_h
184	As	Arsenic atomic	⁴S	K_h
185	As^-	Arsenic anion	³P	K_h
186	As⁺	Arsenic cation	³P	K_h
187	NH	Imidogen	³Σ^-	C_∞v
188	NH	Imidogen	¹Σ⁺	C_∞v
189	NH^-	Imidogen anion	²Π	C_∞v
190	NH⁺	imidogen cation	²Π	C_∞v
191	PH	phosphorus monohydride	³Σ^-	C_∞v
192	PH	phosphorus monohydride	¹Δ	C_∞v
193	PH	phosphorus monohydride	¹Σ⁺	C_∞v
194	PH^-	phosphorus monohydride anion	²Π	C_∞v
195	PH⁺	phosphorus monohydride cation	²Π	C_∞v
196	AsH	Arsenic monohydride	³Σ	C_∞v
197	AsH	Arsenic monohydride	¹Σ	C_∞v
198	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
199	ND₂	Amidogen-d2	²B₁	C_2v
200	NH₂	Amino radical	²B₁	C_2v
201	NH₂^-	amino anion	¹A₁	C_2v
202	NH₂⁺	Amino cation	³B₁	C_2v
203	NH₂⁺	Amino cation	¹A₁	C_2v
204	PH₂	Phosphino radical	²B₁	C_2v
205	PH₂^-	Phosphino anion	¹A₁	C_2v
206	PH₂⁺	Phosphino cation	¹A₁	C_2v
207	AsH₂	Arsenic dihydride	²A₁	C_2v
208	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
209	ND₃	Ammonia-d3	¹A₁	C_3v
210	NH₃	Ammonia	¹A₁	C_3v
211	NH₃⁺	ammonia cation	²A₂^"	D_3h
212	PH₃	Phosphine	¹A₁	C_3v
213	PH₃⁺	Phosphine cation	²A₁	C_3v
214	AsH₃	Arsine	¹A₁	C_3v
215	AsH₃⁺	Arsine cation	²A₁	C_3v
216	AsH₄⁺	Arsonium
217	NH₄	Ammonium radical
218	NH₄⁺	ammonium cation	¹A₁	T_d
219	PH₄	Phosphoranyl radical
220	PH₄⁺	phosphonium cation
221	O	Oxygen atom	³S	K_h
222	O^-	Oxygen atom anion	²P	K_h
223	O⁺	Oxygen atom cation	⁴S	K_h
224	S	Sulfur atom	³P	K_h
225	S	Sulfur atom
226	S^-	Sulfur atom anion	²P	K_h
227	S⁺	Sulfur atom cation	⁴S	K_h
228	Se	Selenium atom	³P	K_h
229	Se^-	Selenium atom anion	²P	K_h
230	Se⁺	Selenium atom cation	⁴S	K_h
231	DO	Hydroxyl-d	²Π	C_∞v
232	OH	Hydroxyl radical	²Π	C_∞v
233	OH^-	hydroxide anion	¹Σ	C_∞v
234	OH⁺	hydoxyl cation	³Σ	C_∞v
235	OH⁺	hydoxyl cation	³Π	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	HS⁺	sulfur monohydride cation	¹Π	C_∞v
242	CrH	Chromium hydride	⁶Σ	C_∞v
243	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
244	HSe	Selenium monohydride	²Π	C_∞v
245	HSe^-	selenium monohydride anion	¹Σ	C_∞v
246	HSe⁺	selenium monohydride cation	³Σ	C_∞v
247	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
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	²B₂	C_2v
257	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
258	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
259	H₂Se	Hydrogen selenide	¹A₁	C_2v
260	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
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 anion		K_h
271	Cl⁺	Chlorine atom cation	³P	K_h
272	Cl⁺	Chlorine atom cation	¹D	K_h
273	Br	Bromine atom	²P	K_h
274	Br^-	Bromine atom anion	¹S	K_h
275	Br⁺	Bromine atom cation	³P	K_h
276	DF	Hydrofluoric acid-d	¹Σ	C_∞v
277	HF	Hydrogen fluoride	¹Σ	C_∞v
278	HF^-	hydrogen fluoride anion	²Σ	C_∞v
279	HF⁺	hydrogen fluoride cation	²Π	C_∞v
280	DCl	Hydrochloric acid-d	¹Σ	C_∞v
281	HCl	Hydrogen chloride	¹Σ	C_∞v
282	HCl^-	hydrogen chloride anion	²Σ	C_∞v
283	HCl⁺	hydrogen chloride cation	²Π	C_∞v
284	HBr	hydrogen bromide	¹Σ	C_∞v
285	HBr^-	hydrogen bromide anion	²Σ	C_∞v
286	HBr⁺	hydrogen bromide cation	²Π	C_∞v
287	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
288	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
289	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
290	Ne	Neon atom	¹S	K_h
291	Ne	Neon atom
292	Ne^-	Neon atom anion	²S	K_h
293	Ne⁺	Neon atom cation	²P	K_h
294	Ar	Argon atom	¹S	K_h
295	Ar^-	Argon atom anion	²S	K_h
296	Ar⁺	Argon atom cation	²P	K_h
297	Fe	Iron atom	⁵D	K_h
298	Kr	Krypton atom	¹S	K_h
299	Kr⁺	Krypton cation	²P	K_h
300	HeLi⁺	Helium Lithium cation
301	NeH	neon hydrogen	²Σ	C_∞v
302	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
303	ArH⁺	Argon hydride cation	¹Σ	C_∞v
304	KrH⁺	Protonated Krypton	¹Σ	C_∞v
305	Li₂	Lithium diatomic	¹Σ_g	D_∞v
306	Li₂	Lithium diatomic	³Σ_u	D_∞v
307	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
308	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
309	NaLi	lithium sodium	¹Σ	C_∞v
310	NaLi^-	lithium sodium anion	²Σ	C_∞v
311	NaLi⁺	lithium sodium cation	²Σ	C_∞v
312	LiK	Lithium Potassium	¹Σ	C_∞v
313	Na₂	Sodium diatomic	¹Σ_g	D_∞h
314	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
315	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
316	NaK	Sodium Potassium	¹Σ	C_∞v
317	K₂	Potassium diatomic	¹Σ_g	D_∞h
318	Cu₂	Copper diatomic	¹Σ_g	D_∞h
319	LiBe	Lithium Beryllium	²Σ	C_∞v
320	LiMg	Lithium magnesium	²Σ	C_∞v
321	NaBe	Sodium Beryllium	²Σ	C_∞v
322	NaMg	Sodium Magnesium	²Σ	C_∞v
323	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
324	Be₂	Beryllium diatomic	³Π_g	D_∞h
325	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
326	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
327	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
328	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
329	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
330	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
331	LiB	Lithium boride	³Π	C_∞v
332	LiAl	Lithium Aluminum
333	NaAl	Sodium aluminum	¹Σ	C_∞v
334	BeB	Beryllium monoboride	²Π	C_∞v
335	B₂	Boron diatomic	³Σ_g	D_∞h
336	B₂	Boron diatomic	¹Σ_g	D_∞h
337	B₂	Boron diatomic	⁵Σ_u	D_∞h
338	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
339	B₂⁺	Boron diatomic cation	²Π	D_∞h
340	Al₂	Aluminum diatomic	³Σ_g	D_∞h
341	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
342	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
343	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
344	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
345	Ga₂	Gallium diatomic	³P_iu
346	HBBH	Diborane(2)	³Σ_G	D_∞h
347	LiBH₄	Lithium borohydride	¹A₁	C_3v
348	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
349	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
350	B₂H₆	Diborane	¹A_g	D_2h
351	B₂H₆⁺	Diborane cation
352	Al₂H₆	dialane	¹A_G	D_2h
353	Ga₂H₆	digallane	¹A_G	D_2h
354	LiC	Lithium Carbide	⁴Σ	C_∞v
355	BeC	Beryllium Carbide	³Σ^-	C_∞v
356	CaC	Calcium monocarbide
357	BC	boron monocarbide	⁴Σ^-	C_∞v
358	BC	boron monocarbide	²Π	C_∞v
359	BC^-	boron monocarbide anion	³Π_u	C_∞v
360	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
361	BC⁺	boron monocarbide cation	³Σ	C_∞v
362	BC⁺	boron monocarbide cation	¹Σ	C_∞v
363	AlC	Aluminum carbide	⁴Σ	C_∞v
364	BSi	Boron silicide	⁴Σ	C_∞v
365	BSi	Boron silicide	²Σ	C_∞v
366	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
367	C₂	Carbon diatomic	³Π_u	D_∞h
368	C₂	Carbon diatomic	¹Π_u
369	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
370	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
371	C₂⁺	carbon diatomic cation	²Π	D_∞h
372	SiC	silicon monocarbide	³Σ	C_∞v
373	SiC	silicon monocarbide	¹Σ	C_∞v
374	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
375	SiC⁺	silicon monocarbide cation	²Π	C_∞v
376	Si₂	Silicon diatomic	³Σ_g	D_∞h
377	Si₂	Silicon diatomic	¹Σ_g	D_∞h
378	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
379	Si₂⁺	silcon diatomic cation	²Π	D_∞h
380	GeC	Germanium monocarbide	¹Σ	C_∞v
381	GeC	Germanium monocarbide
382	SiGe	Silicon Germanium
383	Ge₂	Germanium diatomic	³Σ_g	D_∞h
384	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
385	C₂H	Ethynyl radical	²Σ	C_∞v
386	C₂H^-	Ethynyl anion	¹Σ	C_∞v
387	C₂H⁺	Ethynyl cation	³Π	C_∞v
388	C₂H⁺	Ethynyl cation	¹A^'	C_s
389	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
390	ZnCH₂	Zinc methylene	³B₁	C_2v
391	ZnCH₂	Zinc methylene	¹A₁	C_2v
392	ZnCH₂	Zinc methylene	¹A^'	C_s
393	C₂H₂	Acetylene	¹Σ_g	D_∞h
394	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
395	C₂H₂⁺	acetylene cation
396	CCH₂	vinylidene	¹A₁	C_2v
397	CCH₂	vinylidene	³B₂	C_2v
398	H₂CC^-	vinylidene anion
399	HCCH^-	acetylene anion
400	HCCH^-	acetylene anion
401	Si₂H₂	disilyne
402	Si₂H₂	disilyne
403	Si₂H₂	disilyne
404	Si₂H₂	disilyne
405	CH₃Li	methyl lithium	¹A₁	C_3v
406	CuCH₃	monomethyl copper	¹A₁	C_3v
407	ZnCH₃	Zinc monomethyl	²A₁	C_3v
408	C₂H₃	vinyl	²A^'	C_s
409	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
410	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
411	C₂H₄	Ethylene	¹A_g	D_2h
412	C₂H₄^-	Ethylene anion	²B_2g	D_2h
413	C₂H₄^-	Ethylene anion	²A_g	C_2h
414	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
415	C₂H₄⁺	Ethylene cation	²B₃	D₂
416	CH₃CH	methylmethylene	³A^"	C_s
417	CH₂SiH₂	silaethylene	¹A₁	C_2v
418	Si₂H₄	Disilene
419	Si₂H₄	Disilene
420	Si₂H₄	Disilene
421	C₂H₅	Ethyl radical	²A^'	C_s
422	C₂H₅^-	Ethyl anion	¹A^'	C_s
423	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
424	C₂H₅⁺	Ethyl cation	¹A^'	C_s
425	C₂H₆	Ethane	¹A_1g	D_3d
426	C₂H₆	Ethane	¹A₁^'	D_3h
427	C₂H₆⁺	ethane cation	²B_g	C_2h
428	C₂H₆⁺	ethane cation	²A_g	C_i
429	C₂H₆⁺	ethane cation	²A_1g	D_3d
430	CH₃SiH₃	methyl silane	¹A₁	C₃
431	Si₂H₆	disilane	¹E_u	D_3d
432	GeH₃CH₃	methyl germane	¹A₁	C_3v
433	C₂H₇⁺	Ethane, protonated	¹A	C₂
434	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
435	LiN	Lithium Nitride	³Σ	C_∞v
436	LiN	Lithium Nitride	¹Σ	C_∞v
437	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
438	LiN⁺	Lithium Nitride cation	²Π	C_∞v
439	LiP	Lithium monophosphide
440	LiP	Lithium monophosphide
441	BeN	Beryllium mononitride	⁴Σ	C_∞v
442	BeN	Beryllium mononitride	²Π	C_∞v
443	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
444	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
445	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
446	MgN	Magnesium Nitride
447	MgN	Magnesium Nitride
448	BN^-	boron nitride anion	²Σ	C_∞v
449	AlN^-	aluminum mononitride anion	²Σ	C_∞v
450	AlN⁺	aluminum mononitride cation	²Π	C_∞v
451	AlP	Aluminum monophosphide	³Σ	C_∞v
452	AlP	Aluminum monophosphide	³Π	C_∞v
453	GaN	Gallium mononitride	³Π	C_∞v
454	GaN	Gallium mononitride	¹Σ	C_∞v
455	GaAs	Gallium arsenide	³Π
456	GaAs	Gallium arsenide	¹Σ
457	BN	boron nitride	³Π	C_∞v
458	BN	boron nitride	¹Σ	C_∞v
459	BN⁺	boron nitride cation	²Π	C_∞v
460	AlN	Aluminum nitride	³Π_i	C_∞v
461	AlN	Aluminum nitride	¹Σ	C_∞v
462	CN	Cyano radical	²Σ	C_∞v
463	CN^-	cyanide anion	¹Σ	C_∞v
464	CN⁺	Cyano cation	¹Σ	C_∞v
465	CP	Carbon monophosphide	²Σ	C_∞v
466	CP^-	carbon monophosphide anion	¹Σ	C_∞v
467	CP⁺	carbon monophosphide cation	³Σ	C_∞v
468	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
469	SiN	Silicon nitride	²Σ	C_∞v
470	SiN^-	silicon mononitride anion	¹Σ	C_∞v
471	SiN⁺	silicon mononitride cation	³Π	C_∞v
472	SiP	Silicon monophosphide	²Π	C_∞v
473	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
474	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
475	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
476	TiN	Titanium mononitride	²Σ	C_∞v
477	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
478	N₂	Nitrogen diatomic
479	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
480	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
481	PN	Phosphorus mononitride	¹Σ	C_∞v
482	PN^-	phosphorus nitride anion	²Π	C_∞v
483	PN⁺	phosphorus nitride cation	²Π	C_∞v
484	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
485	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
486	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
487	AsN	Arsenic mononitride	¹Σ	C_∞v
488	AsP	Arsenic monophosphide	¹Σ	C_∞v
489	As₂	Arsenic diatomic	¹Σ_g	D_∞h
490	HNB	hydrogen nitrogen boron	²Σ	C_∞v
491	HNC	hydrogen isocyanide	¹Σ	C_∞v
492	HCN	Hydrogen cyanide	¹Σ	C_∞v
493	HCN^-	Hydrogen cyanide anion	²A^'	C_s
494	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
495	HNC⁺	hydrogen isocyanide cation
496	HCP	Phosphaethyne	¹Σ	C_∞v
497	HCP⁺	Phosphaethyne cation
498	NNH	Dinitrogen monohydride	²A^'	C_s
499	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
500	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
501	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
502	LiNH₂	lithium amide
503	HBNH	Boranimine	¹Σ	C_∞v
504	CNH₂	Aminomethylidyne radical	²B₂	C_2v
505	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
506	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
507	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
508	HCNH	methyleneazane	²A^'	CS cis
509	HCNH	methyleneazane	²A^'	CS trans
510	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
511	H₂NN	Isodiazene
512	N₂H₂	(E)-diazene	¹A_g	C_2h
513	N₂H₂	(Z)-Diazene	¹A₁	C_2v
514	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
515	CH₂NH	Methanimine	¹A^'	C_s
516	CH₂NH⁺	Methanimine cation
517	CHNH₂	aminomethylene
518	CHNH₂⁺	Aminocarbene cation
519	CH₂PH	Phosphaethene	¹A^'	C_s
520	BH₂NH₂	Boranamine
521	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
522	N₂H₄	Hydrazine	¹A	C₂
523	N₂H₄⁺	hydrazine cation	²A_G	C_2h
524	P₂H₄	Diphosphine	¹A	C₂
525	CH₃NH₂	methyl amine	¹A^'	C_s
526	CH₃PH₂	Methyl phosphine	¹A^'	C_s
527	SiH₃NH₂	Silane, amino
528	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
529	BH₃PH₃	borane phosphine
530	BH₃NH₃	borane ammonia	¹A₁	C_3v
531	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
532	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
533	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
534	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
535	N₂H₇⁺	ammonia ammonium dimer
536	LiO	lithium oxide	²Σ	C_∞v
537	LiO^-	lithium oxide anion	¹Σ	C_∞v
538	LiO^-	lithium oxide anion	³Σ	C_∞v
539	LiO⁺	lithium oxide cation	³Σ	C_∞v
540	LiO⁺	lithium oxide cation	¹Σ	C_∞v
541	LiS	Lithium monosulfide	²Π	C_∞v
542	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
543	NaO	sodium monoxide	²Σ	C_∞v
544	NaO^-	sodium oxide anion	¹Σ	C_∞v
545	NaO⁺	sodium oxide cation	³Σ	C_∞v
546	KO	Potassium monoxide	²Σ	C_∞v
547	KO⁺	Potassium monoxide cation	³Σ	C_∞v
548	NaS	Sodium sulfide	²Π	C_∞v
549	CuO	Copper Monoxide	²Π	C_∞v
550	LiSe	Lithium monoselenide
551	BeO	beryllium oxide	¹Σ	C_∞v
552	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
553	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
554	BeS	beryllium sulfide	¹Σ	C_∞v
555	MgO	magnesium oxide	¹Σ⁺	C_∞v
556	MgO^-	magnesium oxide anion	²Σ	C_∞v
557	MgO⁺	magnesium oxide cation	²Π	C_∞v
558	CaO	Calcium monoxide	¹Σ	C_∞v
559	MgS	magnesium sulfide	¹Σ	C_∞v
560	MgS^-	magnesium sulfide anion	²Σ	C_∞v
561	MgS⁺	magnesium sulfide cation	²Π	C_∞v
562	CaS	Calcium sulfide	¹Σ	C_∞v
563	ZnO	zinc monoxide	¹Σ	C_∞v
564	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
565	ZnS	Zinc sulfide	³Π	C_∞v
566	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
567	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
568	BO	boron monoxide	²Σ	C_∞v
569	BO^-	boron monoxide anion	¹Σ	C_∞v
570	AlO	Aluminum monoxide	²Σ	C_∞v
571	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
572	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
573	BS	boron sulfide	²Σ	C_∞v
574	BS^-	boron monosulfide anion	¹Σ	C_∞v
575	BS⁺	boron monosulfide cation	¹Σ	C_∞v
576	AlS	Aluminum sulfide	²Σ	C_∞v
577	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
578	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
579	ScO	Scandium monoxide	²Σ	C_∞v
580	GaO	Gallium monoxide	²Σ	C_∞v
581	GaS	Gallium monosulfide
582	BO⁺	boron monoxide cation	¹Σ	C_∞v
583	CO	Carbon monoxide	¹Σ	C_∞v
584	CO	Carbon monoxide	³Π	C_∞v
585	CO^-	carbon monoxide anion	²Π	C_∞v
586	CO⁺	carbon monoxide cation	²Σ	C_∞v
587	CS	carbon monosulfide	¹Σ	C_∞v
588	CS^-	carbon monosulfide anion	²Π	C_∞v
589	CS⁺	carbon monosulfide cation	²Σ	C_∞v
590	SiO	Silicon monoxide	¹Σ	C_∞v
591	SiO^-	silicon monoxide anion	²Π	C_∞v
592	SiO⁺	silicon monoxide cation	²Σ	C_∞v
593	SiS	silicon monosulfide	¹Σ	C_∞v
594	SiS^-	silicon monosulfide anion	²Π	C_∞v
595	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
596	TiO	Titanium monoxide	³Δ	C_∞v
597	CSe	Carbon monoselenide	¹Σ	C_∞v
598	CSe^-	Carbon monoselenide anion	²Π	C_∞v
599	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
600	GeO	Germanium monoxide	¹Σ	C_∞v
601	SiSe	Silicon Monoselenide
602	SiSe⁺	Silicon Monoselenide cation
603	GeSe	Germanium monoselenide
604	NO	Nitric oxide	²Π	C_∞v
605	NO^-	nitric oxide anion	³Σ	C_∞v
606	NO^-	nitric oxide anion	¹Δ	C_∞v
607	NO⁺	nitric oxide cation	¹Σ	C_∞v
608	NS	Mononitrogen monosulfide	²Π	C_∞v
609	NS^-	nitrogen sulfide anion	³Σ	C_∞v
610	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
611	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
612	PO	Phosphorus monoxide	²Π	C_∞v
613	PO^-	phosphorus monoxide anion	³Σ	C_∞v
614	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
615	PS	phosphorus sulfide	²Σ	C_∞v
616	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
617	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
618	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
619	VO	Vanadium monoxide	⁴Σ^-
620	AsO	Arsenic monoxide	²Π	C_∞v
621	NSe	Nitrogen monoselenide	²Π	C_∞v
622	AsS	Arsenic monosulfide	²Π	C_∞v
623	PSe	Phosphorus monoselenide	²Π	C_∞v
624	AsSe	Arsenic monoselenide	²Π	C_∞v
625	O₂	Oxygen diatomic	³Σ_g	D_∞h
626	O₂	Oxygen diatomic	¹Δ_g	D_∞h
627	O₂	Oxygen diatomic	¹Σ_u^-	D_∞h
628	O₂^-	oxygen diatomic anion	²Π	D_∞h
629	O₂^--	dioxygen dianion
630	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
631	SO	Sulfur monoxide	³Σ	C_∞v
632	SO	Sulfur monoxide	¹Σ	C_∞v
633	SO^-	sulfur monoxide anion	²Π	C_∞v
634	SO⁺	sulfur monoxide cation	²Π	C_∞v
635	S₂	Sulfur diatomic	³Σ_g	D_∞h
636	S₂	Sulfur diatomic	¹Σ	D_∞h
637	S₂^-	sulfur diatomic anion	²Π	D_∞h
638	S₂⁺	sulfur diatomic cation	²Π	D_∞h
639	SeO	Selenium monoxide	³Σ	C_∞v
640	SeO	Selenium monoxide	¹?	C_∞v
641	SeO^-	selenium monoxide anion	²Π	C_∞v
642	SeO⁺	selenium monoxide cation	²Π	C_∞v
643	SeS	Selenium monosulfide	³Σ	C_∞v
644	SeS^-	selenium monosulfide anion	²Π	C_∞v
645	SeS⁺	selenium monosulfide cation	²Π	C_∞v
646	Se₂	Selenium diatomic	³Σ_g	D_∞h
647	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
648	Se₂^-	selenium diatomic anion	²Π	D_∞h
649	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
650	LiOH	lithium hydroxide	¹Σ	C_∞v
651	NaOH	sodium hydroxide	¹Σ	C_∞v
652	KOH	Potassium hydroxide	¹Σ	C_∞v
653	BeOH	beryllium monohydroxide	²A^'	C_s
654	BeOH	beryllium monohydroxide	²Σ	C_∞v
655	MgOH	magnesium hydroxide	²A^'	C_s
656	CaOH	Calcium monohydroxide	²Σ⁺	C_∞v
657	HBO	Boron hydride oxide	¹Σ	C_∞v
658	HBS	hydrogen boron sulfide	¹Σ	C_∞v
659	COH	Hydroxymethylidyne
660	HCO	Formyl radical	²A^'	C_s
661	HCO^-	formyl anion	¹A^'	C_s
662	HCO⁺	Formyl cation	¹Σ	C_∞v
663	HCS	Thioformyl radical	²A^'	C_s
664	HCS	Thioformyl radical	²Π	C_∞v
665	HCS^-	Thioformyl anion	¹A^'	C_s
666	HCS^-	Thioformyl anion	³A^"	C_s
667	HCS⁺	Thioformyl cation	¹Σ	C_∞v
668	HNO	Nitrosyl hydride	¹A^'	C_s
669	HNO^-	Nitrosyl hydride anion	²A^"	C_s
670	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
671	HNS	Sulfur imide	¹A^'	C_s
672	HNS^-	Sulfur imide anion	²A	C_s
673	HO₂	Hydroperoxy radical	²A^"	C_s
674	HO₂	Hydroperoxy radical	²Π	C_∞v
675	HO₂^-	Hydroperoxy anion	¹A^'	C_s
676	HO₂⁺	Hydroperoxy cation	³A^"	C_s
677	HO₂⁺	Hydroperoxy cation	³Σ	C_∞v
678	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
679	HSO⁺	Sulfur Monoxide, S-protonated
680	SOH	Sulfur Hydroxide
681	SOH⁺	Sulfur Monoxide, protonated
682	HS₂	Thiosulfeno radical	²A^"	C_s
683	H₂CO	Formaldehyde	¹A₁	C_2v
684	H₂CO^-	formaldehyde anion	²A^'	C_s
685	H₂CO^-	formaldehyde anion
686	H₂CO⁺	formaldehyde cation	²B₂	C_2v
687	HOCH	hydroxycarbene	¹A^'	CS trans
688	HOCH	hydroxycarbene	¹A^'	CS cis
689	H₂CS	Thioformaldehyde	¹A₁	C_2v
690	H₂CS^-	thioformaldehyde anion
691	H₂CS^-	thioformaldehyde anion
692	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
693	H₂CSe	Selenoformaldehyde
694	H₂O₂	Hydrogen peroxide	¹A	C₂
695	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
696	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
697	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
698	H₂OO	water oxide
699	HOSH	hydrogen thioperoxide
700	H₂S₂	Disulfane	¹A	C₂
701	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
702	H₂Se₂	hydrogen diselenide
703	CH₂OH	Hydroxymethyl radical	²A	C₁
704	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
705	CH₃O	Methoxy radical	²A^'	C₁
706	CH₃O^-	methoxy anion	¹A₁	C_3v
707	CH₃S	thiomethoxy	²A^'	C_3v
708	NH₂OH	hydroxylamine	¹A^'	C_s
709	NH₂OH⁺	Hydroxylamine cation
710	NH₃O	Ammonia Oxide	¹A₁	C_3v
711	H₂POH	Phosphinous acid	¹A₁^'	CS trans
712	H₂POH	Phosphinous acid	¹A₁^'	CS cis
713	H₃PO	Phosphine oxide	¹A₁	C_3v
714	NH₂SH	Thiohydroxylamine
715	NH₂SH	Thiohydroxylamine
716	NH₃S	sulfidoazane
717	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
718	CH₃OH	Methyl alcohol	¹A^'	C_s
719	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
720	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
721	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
722	CH₃OH⁺	Methyl alcohol cation	²A	C₁
723	CH₃SH	Methanethiol	¹A^'	C_s
724	SiH₃OH	silanol
725	CH₃SeH	Methane selenol	¹A^'	C_s
726	NH₂OH₂⁺	protonated hydroxylamine
727	NH₃OH⁺	N-protonated hydroxylamine
728	H₂OH₂O	water dimer	¹A^'	C_s
729	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
730	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
731	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
732	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
733	LiF	lithium fluoride	¹Σ	C_∞v
734	LiCl	lithium chloride	¹Σ	C_∞v
735	LiCl^-	lithium chloride anion	²Σ	C_∞v
736	LiCl⁺	lithium chloride cation	²Π	C_∞v
737	NaF	sodium fluoride	¹Σ	C_∞v
738	NaF^-	sodium fluoride anion	²Σ	C_∞v
739	NaF⁺	sodium fluoride cation	²Σ	C_∞v
740	KF	Potassium Fluoride	¹Σ	C_∞v
741	NaCl	Sodium Chloride	¹Σ	C_∞v
742	NaCl^-	sodium chloride anion	²Σ	C_∞v
743	NaCl⁺	sodium chloride cation	²Π	C_∞v
744	KCl	Potassium Chloride	¹Σ	C_∞v
745	CuF	Copper monofluoride	¹Σ	C_∞v
746	LiBr	Lithium Bromide	¹Σ	C_∞v
747	LiBr^-	lithium bromide anion	²Σ	C_∞v
748	LiBr⁺	lithium bromide cation	²Π	C_∞v
749	CuCl	Copper monochloride	¹Σ	C_∞v
750	NaBr	Sodium Bromide	¹Σ	C_∞v
751	NaBr^-	sodium bromide anion	²Σ	C_∞v
752	NaBr⁺	sodium bromide cation	²Π	C_∞v
753	KBr	Potassium Bromide	¹Σ	C_∞v
754	LiF^-	lithium fluoride anion	²Σ	C_∞v
755	LiF⁺	lithium fluoride cation	²Π	C_∞v
756	BeF	Beryllium monofluoride	²Σ	C_∞v
757	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
758	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
759	BeCl	beryllium monochloride	²Σ	C_∞v
760	MgF	Magnesium monofluoride	²Σ	C_∞v
761	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
762	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
763	CaF	Calcium monofluoride	²Σ	C_∞v
764	MgCl	magnesium monochloride	²Σ	C_∞v
765	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
766	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
767	CaCl	calcium monochloride	²Σ	C_∞v
768	ZnF	Zinc monofluoride	²Σ	C_∞v
769	ZnF^-	Zinc monofluoride anion	¹Σ	C_∞v
770	ZnCl	Zinc monochloride	²Σ	C_∞v
771	CaBr	Calcium monobromide
772	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
773	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
774	BF	Boron monofluoride	¹Σ	C_∞v
775	BF^-	Boron monofluoride anion	²Π	C_∞v
776	BF⁺	Boron monofluoride cation	²Σ	C_∞v
777	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
778	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
779	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
780	BCl	boron monochloride	¹Σ	C_∞v
781	BCl^-	boron monochloride anion	²Π	C_∞v
782	BCl⁺	boron monochloride cation	²Σ	C_∞v
783	AlCl	Aluminum monochloride	¹Σ	C_∞v
784	AlCl^-	aluminum monochloride anion	²Π	C_∞v
785	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
786	ScF	Scandium monofluoride	¹Σ	C_∞v
787	ScF	Scandium monofluoride	³Δ	C_∞v
788	BBr	Boron monobromide	¹Σ	C_∞v
789	GaF	Gallium monofluoride	¹Σ	C_∞v
790	AlBr	Aluminum monobromide
791	GaCl	Gallium monochloride	¹Σ_G	C_∞v
792	GaBr	Gallium monobromide
793	CF	Fluoromethylidyne	²Π	C_∞v
794	CF^-	carbon monofluoride anion	³Σ	C_∞v
795	CF^-	carbon monofluoride anion	¹Σ	C_∞v
796	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
797	CCl	carbon monochloride	²Π	C_∞v
798	CCl^-	carbon monochloride anion	³Σ	C_∞v
799	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
800	SiF	silicon monofluoride	²Π	C_∞v
801	SiF^-	silicon monofluoride anion	³Σ	C_∞v
802	SiF^-	silicon monofluoride anion	¹Σ	C_∞v
803	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
804	SiCl	Clorosilylidyne	²Π	C_∞v
805	SiCl^-	silicon monochloride anion	³Σ	C_∞v
806	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
807	CBr	Carbon monobromide	²Π	C_∞v
808	GeF	Germanium monofluoride	²Π	C_∞v
809	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
810	GeCl	Germanium monochloride	²Π	C_∞v
811	GeCl⁺	Germanium monochloride cation
812	SiBr	Silicon monobromide	²Π	C_∞v
813	SiBr⁺	Silicon monobromide cation
814	NF	nitrogen fluoride	³Σ	C_∞v
815	NF	nitrogen fluoride	¹Σ	C_∞v
816	NF^-	nitrogen monofluorine anion	²Π	C_∞v
817	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
818	NCl	nitrogen monochloride	³Σ	C_∞v
819	NCl	nitrogen monochloride	¹Σ	C_∞v
820	NCl^-	nitrogen monochloride anion	²Π	C_∞v
821	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
822	PF	phosphorus monofluoride	³Σ	C_∞v
823	PF	phosphorus monofluoride	¹Δ	C_∞v
824	PF	phosphorus monofluoride	¹Σ	C_∞v
825	PF^-	phosphorus monofluoride anion	²Π	C_∞v
826	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
827	PCl	phosphorus chloride	³Σ	C_∞v
828	PCl	phosphorus chloride	¹Σ	C_∞v
829	PCl^-	phosphorus monochloride anion	²Π	C_∞v
830	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
831	AsF	Arsenic monofluoride	³Σ	C_∞v
832	AsF	Arsenic monofluoride	¹Δ	C_∞v
833	AsF	Arsenic monofluoride	¹Σ	C_∞v
834	NBr	nitrogen monobromide	³Σ^-	C_∞v
835	AsCl	Arsenic monochloride	³Σ	C_∞v
836	PBr	Phosphorus monobromide
837	FO	Oxygen monofluoride	²Π	C_∞v
838	FO^-	flourine oxide anion	¹Σ	C_∞v
839	FO⁺	fluorine monoxide cation	³Σ	C_∞v
840	ClO	Monochlorine monoxide	²Π	C_∞v
841	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
842	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
843	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
844	SF	Monosulfur monofluoride	²Π	C_∞v
845	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
846	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
847	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
848	SCl	sulfur monochloride	²Π	C_∞v
849	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
850	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
851	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
852	BrO	Bromine monoxide	²Π	C_∞v
853	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
854	BrO⁺	Bromine monoxide cation
855	SeF	Selenium monofluoride	²Π	C_∞v
856	SBr	Sulfur monobromide radical
857	SBr⁺	Sulfur monobromide cation
858	SeCl	Selenium monochloride	²Π	C_∞v
859	SeBr	Selenium monobromide
860	BrCl	Bromine monochloride	¹Σ	C_∞v
861	F₂	Fluorine diatomic	¹Σ_g	D_∞h
862	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
863	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
864	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
865	ClF^-	clorine monofluoride anion	²Σ	C_∞v
866	ClF⁺	clorine monofluoride cation	²Π	C_∞v
867	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
868	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
869	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
870	BrF	Bromine monofluoride	¹Σ	C_∞v
871	BrF^-	bromine fluoride anion	²Σ	C_∞v
872	BrF⁺	bromine fluoride cation	²Π	C_∞v
873	BrCl^-	bromine chloride anion	²Σ	C_∞v
874	BrCl⁺	bromine chloride cation	²Π	C_∞v
875	Br₂	Bromine diatomic	¹Σ_g	D_∞h
876	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
877	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
878	HCF	Fluoromethylene	¹A^'	C_s
879	HCF	Fluoromethylene	³A^"	C_s
880	HCCl	Chloromethylene	¹A^'	C_s
881	HCCl	Chloromethylene	³A^"	C_s
882	HCCl	Chloromethylene	³Σ	C_∞v
883	HSiF	fluorosilylene
884	HSiCl	Chlorosilylene
885	HSiBr	monobromosilylene
886	CHBr	bromomethylene	¹A^'	C_s
887	CHBr	bromomethylene	³A^"	C_s
888	HOF	Hypofluorous acid	¹A^'	C_s
889	DOCl	Hypochlorous acid-d	¹A^'	C_s
890	HOCl	hypochlorous acid	¹A^'	C_s
891	HOCl⁺	hypochlorous acid cation
892	HOBr	Hypobromous acid	¹A^'	C_s
893	HOBr⁺	Hypobromous acid cation	²A^"	C_s
894	F₂H⁺	Fluorine, protonated	¹A^'	C_s
895	FHF	Hydrogen difluoride	²Π	D_∞h
896	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
897	ClFH⁺	Chlorine fluoride, F-protonated
898	FClH⁺	Chlorine fluoride, Cl-protonated
899	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
900	CH₂Br	bromomethyl radical	²A^'	C_s
901	CH₂Br	bromomethyl radical
902	CH₂F	fluoromethyl radical	²A	C_s
903	CH₂F⁺	fluoromethyl cation
904	CH₂Cl⁺	chloromethyl cation
905	CH₂Cl	chloromethyl radical	²A^'	C_s
906	CH₂Cl	chloromethyl radical	²B₁	C_2v
907	NH₂F	monofluoroamine	¹A^'	C_s
908	NH₂Cl	chloramine	¹A^'	C_s
909	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
910	CH₃F⁺	methyl fluoride cation
911	CD₃F	methylfluoride-d3	¹A₁	C_3v
912	CH₃F	Methyl fluoride	¹A₁	C_3v
913	CD₃Cl	methyl chloride d3	¹A₁	C_3v
914	CH₃Cl	Methyl chloride	¹A₁	C_3v
915	CH₃Cl⁺	Methyl chloride cation
916	SiH₃F	monofluorosilane	¹A₁	C_3v
917	SiH₃Cl	chlorosilane	¹A₁	C₁
918	CH₃Br	methyl bromide	¹A₁	C_3v
919	GeH₃F	monofluorogermane
920	GeH₃Cl	monochlorogermane
921	SiH₃Br	bromosilane	¹A₁	C_3v
922	NH₃Cl⁺	protonated monochloroammonia
923	CH₃ClH⁺	methyl chloride, protonated
924	NH₄Cl	Ammonium chloride
925	LiNe⁺	Lithium Neon cation
926	Ne₂	Neon diatomic	¹Σ_g	D_∞h
927	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
928	Ar₂	Argon diatomic	¹S_g	D_∞h
929	Li₃	Lithium trimer	²B₂	C_2v
930	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
931	C₃	carbon trimer	¹Σ_g	D_∞h
932	C₃	carbon trimer	¹A₁	C_2v
933	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
934	C₃⁺	carbon trimer cation	²B₂	C_2v
935	SiC₂	Silicon dicarbide
936	C₃H₃	Propargyl radical	²B₁	C_s
937	C₃H₃^-	Propargyl anion	¹A^'	C_s
938	C₃H₃^-	Propargyl anion	¹A₁	C_2v
939	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
940	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
941	C₃H₄	cyclopropene	¹A₁	C_2v
942	CH₂CCH₂	allene	¹A₁	D_2d
943	CH₃CCH	propyne	¹A^'	C_3v
944	C₃H₅	Allyl radical	²A₂	C_2v
945	C₃H₅	Allyl radical	²A^"	C_s
946	C₃H₅⁺	Allyl cation	¹A₁	C_2v
947	CH₃CHCH	1-propenyl radical	²A^'	C_s
948	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
949	Zn(CH₃)₂	dimethyl zinc	¹A_1G	D_3d
950	Zn(CH₃)₂	dimethyl zinc	¹A₁	C_2v
951	C₃H₆	Cyclopropane	¹A₁^'	D_3h
952	CH₂CHCH₃	Propene	¹A^'	C_s
953	C₃H₇	n-Propyl radical	²A^"	C₁
954	C₃H₇⁺	cyclopropane, protonated
955	CH₃CHCH₃	Isopropyl radical	²A	C₂
956	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
957	C₃H₈	Propane	¹A₁	C_2v
958	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
959	Si₃H₈	trisilane
960	LiCN	lithium cyanide	¹Σ	C*V LiCN
961	LiCN	lithium cyanide	¹A^'	C_s
962	LiCN	lithium cyanide	¹Σ	C*V LiNC
963	NaCN	Sodium Cyanide	¹Σ	C_∞v
964	NaCN	Sodium Cyanide	¹A	C_s
965	NaCN	Sodium Cyanide	¹Σ	C_∞v
966	KCN	Potassium cyanide	¹Σ	C_∞v
967	KCN	Potassium cyanide	¹Σ	C_∞v
968	KCN	Potassium cyanide	¹A^'	C_s
969	CuCN	Copper cyanide	¹Σ	C_∞v
970	CuCN	Copper cyanide	³Π	C_s
971	ZnCN	Zinc monocyanide	²Σ	C_∞v
972	ZnNC	Zinc isocyanide	²Σ	C_∞v
973	AlCN	Aluminum monocyanide
974	AlNC	Aluminum isocyanide
975	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
976	CNN	Diazocarbene
977	NCN	Cyanoimidogen	³Σ_g	D_∞h
978	NCN	Cyanoimidogen	¹Σ_g	D_∞h
979	N₃	azide radical	²Π_g	D_∞h
980	N₃^-	azide anion	¹Σ_G	D_∞h
981	N₃⁺	azide cation	³Σ	C_∞v
982	HCCN	cyanomethylene	³A^"	C_s
983	HCCN	cyanomethylene	³Σ	C_∞v
984	HN₃	hydrogen azide	¹A^'	C_s
985	HN₃⁺	Hydrazoic acid cation
986	HNCNH	diiminomethane	¹A	C₂
987	CH₂N₂	diazirine	¹A₁	C_2v
988	CH₂NN	diazomethane	¹A₁	C_2v
989	NH₂CN	cyanamide	¹A^'	C_s
990	NH₂CN	cyanamide	¹A₁	C_2v
991	HNNNH⁺	1,2-Triazadienium
992	NH₂NN⁺	hydrazoic acid, protonated
993	CH₃CN	Acetonitrile	¹A₁	C_3v
994	CH₃CN^-	acetonitrile anion	²E	C_3v
995	CH₃CN^-	acetonitrile anion	²A^'	C_s
996	CH₃CN⁺	Acetonitrile cation	²E	C_3v
997	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
998	CH₃NC	methyl isocyanide	¹A₁	C_3v
999	CHNCH₂	2H-Azirine
1000	CHNHCH	1H-Azirine
1001	H₂CCNH	Ethenimine
1002	H₂CNCH	methyleneaminomethylene
1003	HCCNH₂	Ethynamine
1004	HCNCH₂⁺	2H-Azirine cation
1005	NH₂CNH⁺	cyanamide, cn protonated
1006	NH₃CN⁺	cyanamide, amine protonated
1007	CH₂CHNH	vinylazine	²A^"	CS cis
1008	CH₂CHNH	vinylazine	²A^"	CS trans
1009	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
1010	NHCHNH₂	aminomethanimine	¹A	C₁
1011	C₂H₅N	Aziridine	¹A^'	C₁
1012	CH₂CHNH₂	aminoethene	¹A	C₁
1013	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
1014	CH₃CHNH	ethanimine	¹A^'	CS NH up
1015	CH₃CHNH	ethanimine	¹A^'	CS NH down
1016	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
1017	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
1018	NH₂CH₂NH₂	diaminomethane	¹A	C₂
1019	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
1020	CH₃CH₂NH₂	Ethylamine
1021	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
1022	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
1023	Li₂O	dilithium oxide	¹Σ_g	D_∞h
1024	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
1025	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
1026	Li₂S	dilithium sulfide	¹A₁	C_2v
1027	Na₂O	disodium monoxide	¹Σ_g	Linear
1028	Na₂O	disodium monoxide	¹A₁	C_2v
1029	Na₂S	Sodium sulfide
1030	Na₂S	Sodium sulfide
1031	LiO₂	Lithium dioxide
1032	NaO₂	Sodium superoxide
1033	CCO	Dicarbon monoxide	³Σ	C_∞v
1034	CCO	Dicarbon monoxide	¹Π	C_∞v
1035	CNO^-	fulminate	¹Σ	C_∞v
1036	NCO	isocyanato radical	²Π	C_∞v
1037	NCO^-	cyanate	¹Σ	C_∞v
1038	SCN	thiocyanato radical	²Π	C_∞v
1039	SCN^-	thiocyanide anion	¹Σ	C_∞v
1040	BO₂	Boron dioxide	²A^'	D_∞h
1041	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
1042	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
1043	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
1044	N₂O	Nitrous oxide	¹Σ	C_∞v
1045	N₂O^-	Nitrous oxide anion	²A^'	C_s
1046	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
1047	NNS	Nitrogen sulfide	¹Σ	C_∞v
1048	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
1049	CO₂	Carbon dioxide	¹Σ_g	D_∞h
1050	CO₂^-	Carbon dioxide anion	²A₁	C_2v
1051	CO₂^-	Carbon dioxide anion	²Π_u	D_∞h
1052	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
1053	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
1054	OCS	Carbonyl sulfide	¹Σ	C_∞v
1055	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
1056	SiO₂	silicon dioxide	¹Σ_g	D_∞h
1057	CS₂	Carbon disulfide	¹Σ_g	D_∞h
1058	CS₂^-	Carbon disulfide anion	²A₁	C_2v
1059	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
1060	TiO₂	Titanium dioxide	¹A₁	C_2v
1061	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1062	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1063	OCSe	Carbonyl selenide	¹Σ	C_∞v
1064	SCSe	Carbon sulfide selenide
1065	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1066	CSe₂	Carbon diselenide	¹A₁	D_∞h
1067	NO₂	Nitrogen dioxide	²A₁	C_2v
1068	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1069	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1070	NSO	sulfinyl amidogen
1071	PO₂	Phosphorus dioxide	²A₁	C_2v
1072	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1073	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1074	SNO	Nitrogen oxide sulfide
1075	AsO₂	Aresenic dioxide	²A₁	C_2v
1076	O₃	Ozone	¹A₁	C_s
1077	O₃^-	Ozone anion	²B₁	C_2v
1078	O₃^-	Ozone anion		C_s
1079	O₃⁺	Ozone cation	²A₁	C_2v
1080	SO₂	Sulfur dioxide	¹A₁	C_2v
1081	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1082	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1083	SSO	Disulfur monoxide	¹A^'	C_s
1084	S₃	Sulfur trimer	¹A₁	C_2v
1085	S₃	Sulfur trimer
1086	S₃^-	Sulfur trimer anion	²B₁	C_2v
1087	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1088	SeO₂	Selenium dioxide	¹A₁	C_2v
1089	HCCO	ketenyl radical	²Π	C_∞v
1090	HCCO	ketenyl radical	²A^"	C_s
1091	HCNO	fulminic acid	¹Σ	C_∞v
1092	HCNO	fulminic acid	¹A^'	C_s
1093	HNCO	Isocyanic acid	¹A^'	C_s
1094	HOCN	cyanic acid	¹A^'	C_s
1095	HNCS	Isothiocyanic acid
1096	HSCN	thiocyanic acid	¹A^'	C_s
1097	HCO₂^-	formate anion	¹A₁	C_2v
1098	HCOO	formate neutral radical	²A^'	C_s
1099	HOCO	Hydrocarboxyl radical	¹A^'	cis
1100	HOCO	Hydrocarboxyl radical	¹A^'	trans
1101	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1102	HNO₂	Nitrous acid	¹A^'	C_s
1103	HNO₂⁺	nitrous acid cation	²A^'	C_s
1104	O₃H⁺	protonated ozone	¹A^'	C_s
1105	O₃H⁺	protonated ozone
1106	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1107	C₂H₂O	Oxirene	¹A₁	C_2v
1108	CH₂CO	Ketene	¹A₁	C_2v
1109	CH₂CO⁺	Ketene cation	²B₁	C_2v
1110	HCCOH	ethynol	¹A^'	C_s
1111	CH₂CS	Thioketene
1112	Be(OH)₂	Beryllium hydroxide
1113	Be(OH)₂	Beryllium hydroxide
1114	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1115	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1116	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1117	NH₂NO	Nitrosamide	¹A	C₁
1118	CH₂O₂	Dioxirane	¹A₁	C_2v
1119	H₂COO	Dioxymethyl radical	²A^'	C_s
1120	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1121	HCOOH	Formic acid	¹A^'	C_s
1122	HCOOH	Formic acid
1123	H₂O₃	Hydrogen trioxide	¹A	C₂
1124	HSSSH	trisulfane	¹A	C₂
1125	HSSSH	trisulfane	¹A^'	C_s
1126	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1127	BH₃CO	Borane carbonyl	¹A₁	C_3v
1128	CH₂CHO	Vinyloxy radical	²A^"	C_s
1129	CH₂COH⁺	ketene, protonated
1130	CH₃CO	Acetyl radical	²A^'	C_s
1131	CH₃CO^-	Acetyl anion	¹A^'	C_s
1132	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1133	CHONH₂	formamide	¹A^'	Planar
1134	CHONH₂	formamide	¹A	Non-Planar
1135	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1136	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1137	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1138	CHSNH₂	thioformamide
1139	NHCHSH	Methanimidothioic acid
1140	CH₂OOH	CH2OOH radical	²A	C₁
1141	CH₃OO	methylperoxy radical	²A^"	C_s
1142	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1143	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1144	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1145	CH₃OO⁺	methylperoxy cation	¹A^'	CS eclipsed
1146	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1147	C₂H₄O⁺	ethylene oxide cation
1148	CH₂CHOH	ethenol	¹A^'	C_s
1149	CH₃CHO	Acetaldehyde	¹A^'	C_s
1150	CH₃CHO⁺	acetaldehyde cation
1151	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1152	C₂H₄S	Thiirane	¹A₁	C_2v
1153	CH₂CHSH	Ethenethiol
1154	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1155	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1156	NH₂CHOH⁺	Formamide, O-protonated
1157	CH₂(OH)₂	methanediol	¹A	C₂
1158	CH₃OOH	Methyl peroxide	¹A	C₁
1159	CH₃SSH	Hydrogen methyl disulfide
1160	HSCH₂SH	Methanedithiol
1161	H₂OH₂CO	water formaldehyde dimer	¹A	C₁
1162	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1163	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1164	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1165	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1166	CH₃OCH₂	methoxymethyl radical	²A	C₁
1167	NH₂CH₂OH	aminomethanol
1168	CH₃CH₂OH	Ethanol	¹A^'	C_s
1169	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1170	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1171	CH₃CH₂SH	ethanethiol	¹A	C₁
1172	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1173	CH₃SCH₃⁺	dimethyl sulfide cation
1174	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1175	CH₃OHH₂O	methanol water dimer	¹A^'	C₁
1176	H₂OCH₃OH	water methanol dimer	¹A	C₁
1177	CuF₂	Copper difluoride	²Π_g	D_∞h
1178	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
1179	ZnF₂	Zinc difluoride	¹A₁	C_2v
1180	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1181	FCN	Cyanogen fluoride	¹Σ	C_∞v
1182	ClCN	chlorocyanogen	¹Σ	C_∞v
1183	BrCN	Cyanogen bromide	¹Σ	C_∞v
1184	FBO	Boron monofluoride monoxide
1185	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1186	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1187	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1188	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1189	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1190	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
1191	ZnCl₂	Zinc dichloride	¹A₁	C_2v
1192	BeBr₂	Beryllium bromide
1193	CaBr₂	Calcium dibromide
1194	CaF₂	Calcium difluoride	¹Σ_g	C_2v
1195	FCO	Carbonyl fluoride	²A^'	C_s
1196	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1197	ClCO	carbonyl monochloride	²A^'	C_s
1198	ClCO	carbonyl monochloride	²Σ	C_∞v
1199	BF₂	Boron difluoride radical	²A₁	C_2v
1200	FNO	Nitrosyl fluoride	¹A^'	C_s
1201	ClNO	Nitrosyl chloride	¹A^'	C_s
1202	FNS	Thionitrosyl fluoride	¹A^'	C_s
1203	FSN	Thiazyl fluoride	¹A^'	C_s
1204	OPCl	Phosphorus oxychloride
1205	BrNO	Nitrosyl bromide	¹A^'	C_s
1206	CF₂	Difluoromethylene	¹A₁	D_∞h
1207	CF₂	Difluoromethylene	³B₁	C_2v
1208	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1209	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1210	CFCl	chlorofluoromethylene	¹A^'	C_s
1211	SiF₂	Silicon difluoride	¹A₁	C_2v
1212	SiF₂	Silicon difluoride	³B₁	C_2v
1213	CCl₂	dichloromethylene	¹A₁	C_2v
1214	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1215	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1216	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1217	GeF₂	Germanium difluoride	¹A₁	C_2v
1218	GeCl₂	Germanium dichloride	¹A₁	C_2v
1219	CBr₂	dibromomethylene	¹A₁	C_2v
1220	CBr₂	dibromomethylene	³B₁	C_2v
1221	FOO	Dioxygen monofluoride radical	²A^"	C_s
1222	FOO⁺	Fluorine dioxide cation
1223	ClOO	chloroperoxy radical	²A^"	C_s
1224	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1225	OClO	Chlorine dioxide	²B₁	D_∞h
1226	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1227	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1228	ClSO	Sulfur chloride oxide	²A^"	C_s
1229	ClS₂	Sulfur chloride	²A^"	C_s
1230	BrOO	Bromine dioxide
1231	OBrO	Bromine dioxide radical	²B₁	C_2v
1232	NF₂	Difluoroamino radical	²B₁	C_2v
1233	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1234	PF₂	Phosphorus difluoride
1235	PF₂⁺	Phosphorus difluoride cation
1236	FClO	chlorosyl fluoride	¹A^'	C_s
1237	F₂O	Difluorine monoxide	¹A₁	C_2v
1238	ClOF	Chlorine hypofluorite	¹A^'	C_s
1239	SF₂	sulfur difluoride	¹A₁	C_2v
1240	SF₂^-	sulfur difluoride anion	²A^'	C_s
1241	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1242	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1243	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1244	SCl₂	Sulfur dichloride	¹A₁	C_2v
1245	SeF₂	Selenium difluoride
1246	BrOCl	Bromine hypochlorite	¹A^'	C_s
1247	SeCl₂	Selenium Dichloride
1248	SBr₂	Sulfur dibromide
1249	SeBr₂	Selenium dibromide
1250	BrOBr	Bromine oxide	¹A₁	C_2v
1251	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1252	F₃^-	trifluoride anion	¹Σ	C_∞v
1253	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1254	Br₃^-	tribromide anion
1255	SFCl	Sulfur chloride fluoride
1256	HCCF	Fluoroacetylene	¹Σ	C_∞v
1257	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1258	HCCCl	Chloroacetylene	¹Σ	C_∞v
1259	HCCBr	bromoacetylene	¹Σ	C_∞v
1260	HFCO	formyl fluoride	¹A^'	C_s
1261	COHCl	Formyl chloride	¹A^'	C_s
1262	COHBr	Formyl bromide	¹A^'	C_s
1263	BHF₂	Difluoroborane	¹A₁	C_2v
1264	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1265	CHF₂	difluoromethyl radical	²A	C_s
1266	CHF₂⁺	difluoromethyl cation
1267	CHFCl	Chlorofluoromethyl radical
1268	CHFCl⁺	Chlorofluoromethyl cation
1269	CHCl₂⁺	dichloromethyl cation
1270	CHBr₂	dibromomethyl radical
1271	HOClO	Chlorous acid	¹A	C₁
1272	HOClO	Chlorous acid	¹A^'	C_s
1273	NHF₂	difluoramine
1274	NHCl₂	dichloroamine
1275	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1276	CH₂FCl	fluorochloromethane	¹A^'	C_s
1277	SiH₂F₂	difluorosilane
1278	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1279	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1280	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1281	CH₂Br₂	dibromomethane	¹A₁	C_2v
1282	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1283	CH₃MgBr	Methyl Magnesium Bromide
1284	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1285	CH₂CHF⁺	fluoroethene cation	²A^"	C_s
1286	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1287	C₂H₃Br	vinyl bromide	¹A^'	C_s
1288	CH₂FOH	fluoromethanol
1289	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1290	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1291	CHClCH₃	1-chloroethyl radical	²A	C₁
1292	C₂H₅F	fluoroethane	¹A^'	C_s
1293	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1294	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1295	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1296	C₄	Carbon tetramer	³Σ_g	D_∞h
1297	C₄	Carbon tetramer
1298	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1299	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1300	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1301	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1302	C₄H₄	cyclobutadiene	¹A_g	D_2h
1303	C₄H₄	cyclobutadiene	¹A_1g	D_4h
1304	C₄H₄	Tetrahedrane
1305	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1306	C₄H₆	1-Methylcyclopropene	¹A	C₁
1307	C₄H₆	Cyclobutene	¹A₁	C_2v
1308	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1309	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1310	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1311	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1312	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1313	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1314	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1315	C₄H₈	methylcyclopropane	¹A^'	C_s
1316	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1317	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1318	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1319	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1320	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1321	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1322	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1323	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1324	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1325	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1326	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1327	SiH(CH₃)₃	trimethylsilane	¹A₁	C_3v
1328	Li₃N	trilithium nitride	¹A^'	D_3h
1329	Li₃N	trilithium nitride	¹A₁	C_3v
1330	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1331	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1332	P₄	Phosphorus tetramer	¹A₁	T_d
1333	As₄	Arsenic tetramer	¹A₁	T_d
1334	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1335	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1336	H₂CNCN	cyanamide, methylene
1337	HNCCNH	Ethenediimine
1338	C₃H₃N	acrylonitrile	¹A^'	C_s
1339	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1340	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1341	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1342	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1343	CH₅N₃	Guanidine	¹A	C₁
1344	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1345	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1346	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A	C₂
1347	H₂NCHCHNH₂	diaminoethylene
1348	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1349	CH₆N₃⁺	guanidinium	¹A₁	D₃
1350	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1351	CH₇N₃	triaminomethane
1352	C₄H₈	cyclobutane	¹A₁	D_2d
1353	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1354	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1355	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1356	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1357	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1358	N(SiH₃)₃	trisilylamine
1359	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1360	(CH₃)₃NH⁺	protonated trimethyl amine
1361	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1362	K₂O₂	dipotassium dioxide
1363	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1364	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1365	ONNO	NO dimer	¹A_g	trans C2H
1366	ONNO	NO dimer	¹A₁	cis C2V
1367	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1368	CO₃	Carbon trioxide	¹A₁	C_2v
1369	CO₃^--	carbonate	¹A₁^'	D_3h
1370	CS₃^--	Carbonotrithioate
1371	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1372	NO₃	Nitrogen trioxide	²B₂	one short, two long
1373	NO₃	Nitrogen trioxide	²B₂	one long, two short
1374	NO₃^-	nitrate anion	¹A₁^'	D_3h
1375	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1376	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1377	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1378	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1379	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1380	SO₃^--	Sulfate dianion
1381	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1382	SeO₃	selenium trioxide	¹A₁^'	D_3h
1383	SeO₃	selenium trioxide	¹A₁	C_2v
1384	S₄	Sulfur tetramer
1385	S₄	Sulfur tetramer
1386	S₄	Sulfur tetramer
1387	HCO₃^-	bicarbonate anion	¹A^'	C_s
1388	HNO₃	Nitric acid	¹A^'	C_s
1389	HSO₃	Hydroxysulfonyl radical	²A	C₁
1390	C₃H₂O	Propadienal
1391	C₃H₂O	Propadienal
1392	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1393	C₂H₂O₂⁺	Ethanedial cation	²A_G	C_2h
1394	H₂CO₃	Carbonic acid	¹A₁	C_2v
1395	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1396	H₂SO₃	Sulfurous acid	¹A^'	C_s
1397	H₂SO₃	Sulfurous acid	¹A^'	C_s
1398	C₂H₃NO	Nitrosoethylene
1399	CH₃NCO	methylisocyante
1400	HOCH₂CN	cyanomethanol
1401	CH₃COO^-	acetate anion	¹A^'	eclipsed
1402	CH₃COO^-	acetate anion		offset. at
1403	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1404	CH₃ONO	Methyl nitrite	¹A^'	C₁
1405	NH₂COOH	Carbamic acid	¹A^'	C_s
1406	NH₂COOH	Carbamic acid	¹A	C₁
1407	H₃BO₃	Boric acid	¹A^'	C_3h
1408	H₃AlO₃	Aluminum hydroxide
1409	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1410	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1411	C₃H₄O	allenol	¹A^'	C_s
1412	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1413	C₃H₄O	Methylketene	¹A^'	C_s
1414	CH₂CHCHO	Acrolein	¹A^'	C_s
1415	CH₂CHCHO	Acrolein
1416	NH₂CONH₂	Urea	¹A	C₂
1417	NH₂CONH₂	Urea	¹A^'	C_s
1418	NH₂CONH₂⁺	Urea cation	²A₂	C₂
1419	NH₂CSNH₂	Thiourea	¹A	C₂
1420	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1421	C₂H₄O₂	1,3-dioxetane		C_2v
1422	CH₃COOH	Acetic acid	¹A^'	C_s
1423	CH₃OCHO	methyl formate	¹A^'	C_s
1424	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1425	H₂OHCOOH	Water formic acid dimer 1	¹A	C₁
1426	H₂OHCOOH	Water formic acid dimer 2	¹A	C₁
1427	HCOOHH₂O	Formic acid water dimer	¹A	C₁
1428	HOCH₂OOH	hydroxy methyl peroxide	¹A	C₁
1429	CH₂C(OH)NH₂	1-amino vinyl alchohol
1430	CH₃C(OH)=NH	Ethaninidic acid
1431	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1432	CH₃CONH₂	Acetamide	¹A^'	C₁
1433	CH₃CSNH₂	Ethanethioamide
1434	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1435	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1436	C₃H₅OH	Cyclopropanol	¹A	C₁
1437	C₃H₆O	2-Propen-1-ol	¹A	C₁
1438	C₃H₆O	2-Propen-1-ol	¹A^'	C_s
1439	C₃H₆O	Acetone enol	¹A^'	C_s
1440	C₃H₆O	Oxetane	¹A₁	C_2v
1441	C₃H₆O	Propylene oxide	¹A	C₁
1442	CH₃CH₂CHO	Propanal	¹A^'	C_s
1443	CH₃COCH₃	Acetone	¹A₁	C_2v
1444	CH₃COCH₃	Acetone	¹A	C₂
1445	CH₃COCH₃	Acetone	³A^"	C_s
1446	CH₃COCH₃^-	acetone anion	²A^'	C_s
1447	C₃H₆S	Thietane	¹A^'	C_s
1448	C₃H₆S	Thiirane, methyl-	¹A	C₁
1449	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1450	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1451	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1452	CH₃OOCH₃	dimethylperoxide	¹A	C₂
1453	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1454	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1455	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1456	HOCH₂CH₂NH₂	monoethanolamine	¹A^'	C_s
1457	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH out
1458	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1459	C₃H₇OH	1-Propanol	¹A^'	C_s
1460	C₃H₇OH	1-Propanol
1461	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1462	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1463	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1464	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1465	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1466	H₂OCH₃OCH₃	water dimethylether dimer	¹A	C₁
1467	Li₂F₂	Lithium fluoride dimer
1468	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1469	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1470	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1471	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1472	FNO₂	Nitryl fluoride	¹A₁	C_2v
1473	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1474	ClNO₂	Nitryl chloride	¹A₁	C_2v
1475	BrONO	Bromine nitrite	¹A^'	CS trans
1476	BrONO	Bromine nitrite	¹A^'	CS cis
1477	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1478	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1479	CF₂O	Carbonic difluoride	¹A₁	C_2v
1480	CF₂O⁺	Carbonic difluoride cation
1481	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1482	CCl₂O	Phosgene	¹A₁	C_2v
1483	Cl₂CS	Thiophosgene	¹A₁	C_2v
1484	COBr₂	Carbonic dibromide	¹A₁	C_2v
1485	BF₃	Borane, trifluoro-	¹A^'	D_3h
1486	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1487	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1488	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1489	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1490	BF₃⁺	boron trifluoride cation
1491	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1492	BClF₂	Chlorodifluoroborane
1493	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1494	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1495	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1496	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1497	BCl₃⁺	Boron Trichloride cation
1498	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1499	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1500	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1501	BBr₃	Boron tribromide	¹A₁^'	D_3h
1502	ClO₃^-	chlorate anion	¹A₁	C_3v
1503	CF₃	Trifluoromethyl radical	²A₁	C_3v
1504	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1505	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1506	CF₂Cl	difluorochloromethyl radical
1507	CFCl₂	dichlorofluoromethyl radical
1508	CCl₃	Trichloromethyl radical	²A₁	C₃
1509	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1510	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1511	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1512	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1513	CBr₃	tribromomethyl radical
1514	FOOF	Perfluoroperoxide	¹A	C₂
1515	ClO₂F	Chloryl fluoride	¹A^'	C_s
1516	F₂SO	Thionyl Fluoride	¹A^'	C_s
1517	ClOOCl	Dichlorine dioxide	¹A	C₂
1518	FSSF	Difluorodisulfane	¹A	C₂
1519	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1520	SOCl₂	thionyl chloride	¹A^'	C_s
1521	SSCl₂	Thiothionyl chloride
1522	SeOCl₂	selenium oxychloride	¹A^'	C_s
1523	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1524	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1525	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1526	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1527	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1528	NCl₃	nitrogen trichloride	¹A₁	C_3v
1529	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1530	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1531	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1532	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1533	ClSSCl	Disulfur dichloride	¹A	C₂
1534	SF₃	Sulfur trifluoride	²A^'	C_s
1535	SF₃	Sulfur trifluoride	²B₁	C_2v
1536	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1537	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1538	BrF₃	Bromine trifluoride	¹A₁	C_2v
1539	HClO₃	Chloric Acid	¹A^'	C_s
1540	HClO₃	Chloric Acid	¹A	C₁
1541	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1542	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1543	SiHF₃	trifluorosilane
1544	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1545	CDCl₃	trichloromethane-d	¹A₁	C_3v
1546	CHCl₃	Chloroform	¹A₁	C_3v
1547	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1548	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1549	CHFClBr	fluorochlorobromomethane	¹A	C₁
1550	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1551	CHBr₂F	dibromofluoromethane
1552	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1553	CHBr₃	bromoform	¹A₁	C_3v
1554	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1555	AsF₃H⁺	Arsenic trifluoride, protonated
1556	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1557	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1558	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1559	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1560	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1561	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1562	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1563	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1564	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1565	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1566	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1567	CH₃COF	Acetyl fluoride	¹A^'	NULL
1568	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1569	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1570	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1571	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1572	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1573	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1574	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1575	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1576	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1577	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1578	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1579	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1580	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1581	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1582	CH₂CHCH₂F	Allyl Fluoride
1583	CH₂CHCH₂F	Allyl Fluoride
1584	CH₃CHCHF	trans-1-Fluoro-1-propene
1585	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1586	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1587	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1588	CH₂FCH₂OH	2-fluoroethanol
1589	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1590	CH₂FCH₂CH₃	1-Fluoropropane
1591	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1592	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1593	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1594	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1595	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1596	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1597	B₅H₉	pentaborane9
1598	C₅H₄	pentatetraene
1599	C₅H₅	cyclopentadienyl radical	²E₁^"	D_5h
1600	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1601	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1602	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1603	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1604	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1605	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1606	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1607	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1608	C₅H₆	Propellane	¹A₁	D_3h
1609	C₅H₇	1,3-pentadienyl radical	²B₁	C_2v
1610	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1611	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1612	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1613	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1614	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1615	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1616	C₅H₈	1,4-Pentadiene	¹A	C₂
1617	C₅H₈	1-pentyne	¹A^'	C_s
1618	C₅H₈	2,3-Pentadiene	¹A	C₁
1619	C₅H₈	Bicyclo[1.1.1]pentane
1620	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1621	C₅H₈	Cyclopentene	¹A^'	C_s
1622	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1623	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1624	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1625	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1626	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1627	C₅H₁₀	Cyclopentane	¹A	C₁
1628	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1629	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1630	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1631	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1632	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1633	C₅H₁₂	Pentane	¹A₁	C_2v
1634	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1635	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1636	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1637	C₃H₂N₂	Malononitrile	¹A₁	C_s
1638	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1639	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1640	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1641	C₄H₄N	pyrrolide radical	²A₂	C_2v
1642	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1643	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1644	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1645	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1646	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1647	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1648	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1649	C₄H₅N	2H-pyrrole	¹A^'	C_s
1650	C₄H₅N	3H-pyrrole	¹A^'	C_s
1651	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1652	C₄H₅N	Pyrrole	¹A₁	C_2v
1653	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1654	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1655	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1656	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1657	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1658	C₅H₈	Spiropentane	¹A₁	D_2d
1659	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1660	C₄H₉N	Pyrrolidine	¹A^'	C_s
1661	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1662	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	¹A	C₁
1663	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1664	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1665	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1666	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1667	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1668	C₃O₂	Carbon suboxide	¹A₁	C_2v
1669	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1670	B₂O₃	diboron trioxide
1671	B₂O₃	diboron trioxide
1672	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1673	CaCO₃	Calcium Carbonate	¹A^'	C_s
1674	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1675	PO₄^---	phosphate	¹A₁	T_d
1676	SO₄^--	sulfate	¹A₁	T_d
1677	HOONO₂	peroxy nitric acid	¹A	C₁
1678	HSO₄^-	bisulfate anion	¹A^'	C_s
1679	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1680	CHOCOOH	oxo acetic acid	¹A^'	C_s
1681	CHOOCHO	diformyl ether
1682	H₂SO₄	Sulfuric acid	¹A	C₁
1683	H₂SeO₄	Selenic acid	¹A	C₂
1684	C₃H₃NO	Isoxazole	¹A^'	C_s
1685	C₃H₃NO	Oxazole	¹A^'	C_s
1686	C₃H₃NS	Thiazole
1687	CH₃C(O)OO	acetyl peroxy radical	¹A^'	C_s
1688	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1689	H₃PO₄	Phosphoric Acid	¹A	C₃
1690	C₄H₄O	Furan	¹A₁	C₂
1691	C₄H₄O⁺	Furan cation	¹A₁	C₂
1692	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1693	C₄H₄S	Thiophene	¹A₁	C_2v
1694	C₄H₄Se	selenophene
1695	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1696	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1697	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1698	C₃H₄O₂	propanedial	¹A	C₁
1699	C₃H₄O₂	propenalol	¹A^'	C_s
1700	HOCHCCHOH	allenediol	¹A	C₂
1701	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1702	C₂H₄O₃	trioxolane124	¹A	C₂
1703	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1704	HOCH₂COOH	Hydroxyacetic acid	¹A	C₁
1705	CH₂CHCONH₂	Acrylamide	¹A	C_s
1706	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1707	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1708	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1709	H₂NCH₂COOH	Glycine	¹A^'	C_s
1710	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1711	C₄H₆O	cis-2-butenal	¹A	C_s
1712	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1713	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1714	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1715	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1716	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1717	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1718	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1719	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1720	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1721	CH₂CHSCHCH₂	Divinyl sulfide
1722	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1723	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1724	C₃H₆O₂	1,3-Dioxolane	¹A^'	C_s
1725	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1726	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1727	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1728	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1729	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1730	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1731	C₃H₇NO	dimethylformamide	¹A^'	C_s
1732	C₃H₇NO	dimethylformamide	¹A	C₁
1733	C₃H₇NO	Propanamide	¹A^'	C₁
1734	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1735	C₄H₈O	Cyclobutanol	¹A^'	C₁
1736	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1737	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1738	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1739	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1740	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1741	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1742	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1743	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1744	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1745	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1746	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1747	C₃H₈O₂	Propylene glycol	¹A	C₁
1748	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1749	C₄H₁₀O	1-Butanol	¹A^'	C_s
1750	C₄H₁₀O	1-Butanol	¹A	C₁
1751	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1752	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1753	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1754	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1755	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1756	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1757	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1758	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1759	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1760	C₄H₉SH	1-Butanethiol
1761	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1762	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1763	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1764	FNO₃	Fluorine nitrate	¹A^'	C_s
1765	ClONO₂	Chlorine nitrate	¹A^'	C_s
1766	BrONO₂	Bromine nitrate	¹A^'	C_s
1767	TiCl₄	Titanium tetrachloride	¹A₁	T_d
1768	ClO₄^-	perchlorate anion	¹A₁	T_d
1769	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1770	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1771	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1772	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1773	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1774	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1775	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1776	CF₄	Carbon tetrafluoride	¹A₁	T_d
1777	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1778	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1779	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1780	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1781	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1782	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1783	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1784	CCl₄	Carbon tetrachloride	¹A₁	T_d
1785	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1786	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1787	CBrCl₂F	bromodichlorofluoromethane
1788	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1789	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1790	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1791	CBr₂ClF	dibromochlorofluoromethane
1792	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1793	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1794	CBr₄	Carbon tetrabromide	¹A₁	T_d
1795	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1796	GeBr₄	Germanium tetrabromide
1797	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1798	SeF₄	Selenium tetrafluoride
1799	SCl₄	Sulfur tetrachloride
1800	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1801	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1802	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1803	CHBrCF₂	1-Bromo-2,2-difluoroethylene	¹A^'	C_s
1804	HClO₄	perchloric acid	¹A	C_s
1805	HSO₃F	Fluorosulfonic acid	¹A	C₁
1806	CF₃OH	trifluoromethanol	¹A^'	C_s
1807	CH₂ClCCCl	1,3-dichloropropyne
1808	CHCl₂CCH	3,3-dichloropropyne
1809	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1810	CHCl₂CHO	dichloroacetaldehyde
1811	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1812	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1813	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1814	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1815	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	¹A^'	C_s
1816	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1817	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1818	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1819	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1820	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1821	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1822	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1823	CH₂FCH₂CH₂F	1,3-difluoropropane
1824	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1825	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1826	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1827	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1828	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1829	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1830	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1831	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1832	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1833	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1834	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1835	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1836	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1837	C₂H₂N₂O	Furazan
1838	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1839	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1840	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1841	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1842	C₆H₄	Benzyne	¹A₁	C_2v
1843	C₆H₅	phenyl	²A₁	C_2v
1844	C₆H₅^-	phenyl anion	¹A₁	C_2v
1845	C₆H₆	Prismane
1846	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1847	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1848	C₆H₆	2,4-Hexadiyne	¹A_1G	D_3d
1849	C₆H₆	Benzene	¹A_1g	D_6h
1850	C₆H₆	Benzvalene	¹A₁	C_2v
1851	C₆H₆	Dewar Benzene
1852	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1853	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1854	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1855	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1856	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1857	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1858	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1859	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1860	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1861	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1862	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1863	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1864	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1865	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1866	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1867	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1868	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1869	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1870	C₆H₁₀	1-Hexyne	¹A^'	C_s
1871	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1872	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1873	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1874	C₆H₁₀	2-Hexyne	¹A^'	C₁
1875	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1876	C₆H₁₀	cyclohexene	¹A	C₂
1877	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1878	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1879	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1880	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1881	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	¹A	C_s
1882	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1883	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1884	C₆H₁₂	(E)-2-Hexene	¹A^'	C_s
1885	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1886	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1887	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1888	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1889	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1890	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1891	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1892	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1893	C₆H₁₂	3-methylenepentane	¹A	C₁
1894	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A^'	C_s
1895	C₆H₁₂	cis-1,2-dimethylcyclobutane	¹A	C₁
1896	C₆H₁₂	cis-1,3-dimethylcyclobutane	¹A₁	C_2v
1897	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1898	C₆H₁₂	Cyclohexane	¹A	twist boat
1899	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1900	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1901	C₆H₁₂	hex-1-ene	¹A^'	C_s
1902	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1903	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1904	C₆H₁₄	Hexane	¹A_g	C_2h
1905	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1906	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1907	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1908	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1909	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1910	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1911	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1912	CH₃N₅	5-Aminotetrazole	¹A	C₁
1913	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1914	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1915	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1916	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1917	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1918	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1919	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1920	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1921	C₅H₅N	Pyridine	¹A₁	C_2v
1922	B₃N₃H₆	borazine	¹A₁^'	D_3h
1923	C₆H₆	Fulvene	¹A₁	C_2v
1924	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1925	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1926	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1927	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1928	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1929	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1930	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1931	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1932	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1933	C₅H₉N	Pentanenitrile	¹A^'	C_s
1934	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1935	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1936	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1937	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1938	C₅H₁₁N	Piperidine	¹A^'	NH axial
1939	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1940	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1941	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1942	C₂O₄^--	oxalate anion	¹A_g	D_2h
1943	C₂O₄^--	oxalate anion	¹A₁	D_2d
1944	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1945	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1946	C₃H₂O₃	vinylene carbonate
1947	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1948	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1949	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1950	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1951	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1952	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1953	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1954	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1955	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1956	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1957	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1958	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1959	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1960	C₄H₅NS	4-Methylthiazole	¹A	C₁
1961	C₅H₆O	2H-Pyran
1962	C₅H₆O	2-methylfuran	¹A	C₁
1963	C₅H₆O	2-methylfuran	¹A^'	C_s
1964	C₅H₆O	3-Methylfuran	¹A^'	C_s
1965	C₅H₆O	Pentadienal
1966	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1967	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1968	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1969	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1970	C₄H₆O₂	2,3-Butanedione	¹A	C₂
1971	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
1972	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1973	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1974	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1975	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1976	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1977	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1978	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1979	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1980	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1981	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1982	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1983	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_G	C_i
1984	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1985	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1986	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1987	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1988	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1989	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1990	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1991	C₄H₇NO	Methacrylamide	¹A	C₁
1992	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1993	HCONH₂CN₂H₄	formamide aminomethanimine dimer	¹A	C₁
1994	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1995	C₃H₇ONO	Propyl nitrite	¹A	C₁
1996	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1997	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1998	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1999	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
2000	NH₂COOC₂H₅	Urethane	¹A	C₁
2001	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
2002	C₅H₈O	Cyclopentanone	¹A	C₂
2003	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
2004	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
2005	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
2006	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
2007	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
2008	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
2009	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
2010	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
2011	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
2012	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
2013	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
2014	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
2015	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
2016	C₄H₉NO	Butanamide	¹A	C₁
2017	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
2018	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
2019	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
2020	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
2021	C₅H₁₀O	2-Pentanone	¹A^'	C_s
2022	C₅H₁₀O	2-Pentanone	¹A	C₁
2023	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
2024	C₅H₁₀O	Cyclopentanol	¹A	C₁
2025	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
2026	C₅H₁₀O	Pentanal	¹A^'	C₁
2027	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
2028	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
2029	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
2030	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
2031	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
2032	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
2033	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
2034	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
2035	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
2036	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
2037	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
2038	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
2039	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
2040	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
2041	C₅H₁₂O	1-Pentanol	¹A^'	C_s
2042	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
2043	C₅H₁₂O	2-Pentanol	¹A	C₁
2044	C₅H₁₂O	3-Pentanol	¹A	C₁
2045	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
2046	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
2047	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
2048	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
2049	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
2050	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
2051	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
2052	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
2053	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
2054	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
2055	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
2056	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
2057	C₄F₂	difluorobutadiyne
2058	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
2059	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
2060	CF₃CN⁺	Acetonitrile, trifluoro- cation	²A^'	C_s
2061	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
2062	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
2063	B₂F₄	Diboron tetrafluoride	¹A	D₂
2064	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
2065	B₂Cl₄	Diboron tetrachloride	¹A	C₁
2066	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
2067	C₂F₄⁺	Tetrafluoroethylene cation	²B_3u	D_2h
2068	C₂ClF₃	Ethene, chlorotrifluoro-
2069	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
2070	C₂Br₄	tetrabromoethene
2071	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
2072	SiF₅^-	silicon pentafluoride anion
2073	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
2074	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
2075	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
2076	SF₅	Sulfur pentafluoride	²A₁	C_4v
2077	SF₅	Sulfur pentafluoride	²A^'	C_s
2078	BrF₅	bromine pentafluoride	¹A₁	C_4v
2079	ClF₅	chlorinepentafluoride	¹A₁	C_4v
2080	ClF₅	chlorinepentafluoride	¹A₁^'	D_3h
2081	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
2082	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
2083	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
2084	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
2085	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
2086	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
2087	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
2088	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
2089	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
2090	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
2091	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
2092	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
2093	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
2094	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
2095	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
2096	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
2097	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
2098	C₄H₈O₂	Butanoic acid	¹A	C₁
2099	C₆H₅CH₂	benzyl radical	²B₁	C_s
2100	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
2101	C₇H₇	cycloheptatrienyl radical	²A^"	C_s
2102	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
2103	C₆H₅CH₃	toluene	¹A^'	C_s
2104	C₇H₈	Norbornadiene	¹A₁	C_2v
2105	C₇H₁₂	Norbornane	¹A₁	C_2v
2106	C₇H₁₄	cycloheptane	¹A	C₂
2107	C₇H₁₆	2-methylhexane	¹A	C₁
2108	C₇H₁₆	3-methylhexane	¹A	C₁
2109	C₇H₁₆	heptane	¹A₁	C_2v
2110	CH(CN)₃	tricyanomethane
2111	HN=C=C(CN)₂	Dicyanoketenimine
2112	C₆H₇N	2-Methylpyridine	¹A^'	C_s
2113	C₆H₅NH₂	aniline	¹A^'	C_s
2114	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
2115	C₆H₁₃N	cyclohexanamine	¹A	C₁
2116	C₆H₁₅N	triethylamine	¹A	C₃
2117	N₂O₅	Dinitrogen pentoxide	¹A^'	C_s
2118	N₂O₅	Dinitrogen pentoxide		C₂
2119	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
2120	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
2121	C₅H₄O₂	furfural	¹A^'	OCCO cis
2122	C₅H₄O₂	furfural	¹A^'	OCCO trans
2123	C₆H₅O	phenoxy radical	²B₁	C_2v
2124	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
2125	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
2126	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
2127	C₅H₅NO	2-Pyridinol	¹A^'	C_s
2128	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
2129	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
2130	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
2131	C₅H₅NO	3-Pyridinol	¹A^'	C_s
2132	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
2133	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
2134	C₅H₅NO	4-Pyridinol	¹A^'	C_s
2135	C₆H₅OH	phenol	¹A^'	C_s
2136	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
2137	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
2138	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
2139	C₇H₁₀	Norbornene
2140	C₆H₁₀O	cyclohexanone	¹A^'	C_s
2141	C₆H₁₂O	Oxepane
2142	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
2143	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
2144	F₂CCCF₂	tetrafluoroallene
2145	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
2146	CF₃COCl	trifluoroacetyl chloride	¹A^'	C_s
2147	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
2148	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
2149	SeF₆	Selenium hexafluoride	¹A_1G	O_h
2150	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
2151	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
2152	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	¹A	C₁
2153	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	¹A^'	C_s
2154	C₆H₅F	Fluorobenzene	¹A₁	C_2v
2155	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
2156	C₆H₅Br	bromobenzene	¹A₁	C_2v
2157	C₈H₆	Calicene	¹A₁	C_2v
2158	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
2159	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
2160	C₈H₆	Pentalene	¹A_g	C_2h
2161	C₆H₅CHCH₂	Styrene	¹A^'	C_s
2162	C₈H₈	cubane	¹A_1G	O_h
2163	C₈H₈	cyclooctatetraene	¹A₁	D_2d
2164	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
2165	CH₃C₆H₄CH₃	meta-xylene	¹A^'	C_s
2166	CH₃C₆H₄CH₃	paraxylene	¹A_g	C_2h
2167	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
2168	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
2169	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2170	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D₃
2171	C₈H₁₈	Octane	¹A_G	C_2h
2172	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2173	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2174	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
2175	S₄N₄	Tetrasulfur tetranitride
2176	S₈	Octasulfur	¹A₁	D_4d
2177	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2178	C₄H₄N₂O₂	Uracil	¹A^'	C_s
2179	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2180	C₆H₅OCH₃	Anisole	¹A^'	C_s
2181	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2182	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2183	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2184	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2185	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2186	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2187	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2188	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	¹A^'	C_s
2189	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2190	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2191	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2192	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2193	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2194	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2195	C₆H₄Cl₂	1,4-dichlorobenzene
2196	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2197	C₉H₈	Indene	¹A^'	C_s
2198	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2199	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2200	C(CN)₄	tetracyanomethane	¹A₁	T_d
2201	C₅H₄N₄	purine	¹A	C_s
2202	C₈H₇N	Indole	¹A^'	C_s
2203	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2204	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2205	C₆H₅COOH	benzoic acid	¹A^'	C_s
2206	CH₃COC₆H₅	acetophenone	¹A	C₁
2207	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2208	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2209	C₃F₆	hexafluoropropene
2210	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2211	C₈H₁₈O	1-Octanol
2212	C₁₀H₈	Azulene	¹A₁	C_2v
2213	C₁₀H₈	Azulene	¹A^'	C_s
2214	C₁₀H₈	naphthalene	¹A_g	D_2h
2215	C₁₀H₁₀	bullvalene
2216	C₁₀H₁₆	adamantane	¹A₁	T_d
2217	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2218	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2219	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2220	C₄F₆	perfluorobutadiene	¹A	C₂
2221	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2222	C₃F₈	perfluoropropane	¹A₁	C_2v
2223	Fe(C₅H₅)₂	ferrocene	¹A₁^'	D_5h
2224	Fe(C₅H₅)₂	ferrocene	¹A_1g	D_5d
2225	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2226	C₁₂H₈	Acenaphthylene	¹A₁	C_2v
2227	C₁₂H₈	biphenylene	¹A_g	D_2h
2228	C₁₂H₁₀	biphenyl	¹A	D₂
2229	C₁₂H₁₀	Heptalene	¹A	C₂
2230	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2231	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2232	S₂F₁₀	disulphur decafluoride
2233	C₁₃H₁₀	Fluorene
2234	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2235	C₁₄H₁₀	Phenanthrene	¹A₁	C_2v
2236	C₁₄H₁₄	Bibenzyl	¹A	C₂
2237	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2238	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2239	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2240	C₁₉H₁₆	Triphenylmethane	¹A	C₃
2241	C₂₄H₁₂	Coronene	¹A_1G	D_6h
2242	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	ScH⁺	Scandium monohydride cation	sch+
2	ScH₃	Scandium trihydride	sch3
3	BH₄	borohydride	bh4
4	Sn	Tin atom	sn
5	Sn⁺	Tin cation	sn+
6	GeH⁺	Germaniun monohyrdide cation	geh+
7	CH₄^-	Methane anion	ch4-
8	SnH₄	Stannane	snh4
9	Sb	Antimony atom	sb
10	SbH	Antimony monohydride	sbh
11	NH₃^-	Ammonia anion	nh3-
12	SbH₃	Stibine	sbh3
13	Cr	Chromium atom	cr
14	Te	Tellurium atom	te
15	Te⁺	Tellurium atom cation	te+
16	TeH	Telluryl radical	teh
17	H₂Te	Hydrogen Telluride	h2te
18	Mn	Manganese atom	mn
19	I	Iodine atom	iodine
20	I^-	Iodine atom anion	iodine-
21	I⁺	Iodine atom cation	iodine+
22	HI	Hydrogen iodide	hi
23	HI⁺	Hydrogen iodide cation	hi+
24	H₂I⁺	Iodonium	h2i+
25	Xe	Xenon atom	xe
26	XeH⁺	Xenon, protonated	xeh+
27	H₂Ar	H2 Ar dimer	h2ar
28	Co	Cobalt atom	cobalt
29	Ni	Nickel atom	ni
30	NaK⁺	Sodium Potassium diatomic cation	nak+
31	BeMg	Beryllium Magnesium	bemg
32	BAl	Boron Aluminum	bal
33	BGa	Boron Gallium	bga
34	AlGa	Aluminum Gallium	alga
35	CH₂BH	methyleneborane	ch2bh
36	C₂H₃^-	vinyl anion	c2h3-
37	CH₃BH₂	methylborane	ch3bh2
38	BP	Boron monophosphide	bp
39	GaP	Gallium monophosphide	gap
40	SbN	Antimony nitride	sbn
41	CH₃NH₂⁺	methyl amine cation	ch3nh2+
42	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
43	GeO⁺	Germanium monoxide cation	geo+
44	GeS	Germanium monosulfide	ges
45	TeO	Tellurium monoxide	teo
46	Te₂	Tellurium diatomic	te2
47	COH⁺	Carbon Monoxide, protonated	coh+
48	NOH	Hydroxyimidogen	noh
49	NOH⁺	O-protonated nitric oxide	noh+
50	H₂NO	nitroxide	h2no
51	CH₃O⁺	Methoxy cation	ch3o+
52	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
53	CH₃SH⁺	Methanethiol cation	ch3sh+
54	LiI	Lithium Iodide	lii
55	NaI	Sodium Iodide	nai
56	KI	Potassium Iodide	ki
57	TiCl	Titanium Monochloride	ticl
58	ZnF⁺	Zinc monofluoride cation	znf+
59	GaF⁺	Gallium monofluoride cation	gaf+
60	GaCl⁺	Gallium monochloride cation	gacl+
61	AlI	Aluminum monoiodide	ali
62	SbF	Antimony monofluoride	sbf
63	SbCl	Antimony monochloride	sbcl
64	IO	Iodine monoxide	io
65	IF	Iodine monofluoride	if
66	ICl	Iodine monochloride	icl
67	IBr	Iodine monobromide	ibr
68	I₂	Iodine diatomic	i2
69	I₂⁺	Iodine diatomic cation	i2+
70	HOI	Hypoiodous acid	hoi
71	CH₃I	methyl iodide	ch3i
72	SiH₃I	Silyl Iodide	sih3i
73	Ar₂⁺	Argon diatomic cation	ar2+
74	C₃H₃	cyclopropenyl radical	cpr
75	HCNN	diazomethyl radical	hcnn
76	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
77	NCNH₃⁺	Cyanamide, protonated	ncnh3+
78	NH₂BHNH₂	diaminoborane	nh2bhnh2
79	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
80	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
81	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
82	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
83	SCTe	Carbon sulfide Telluride	scte
84	SeO₂⁺	Selenium dioxide cation	seo2+
85	TeO₂	Tellurium Dioxide	teo2
86	CS₂H⁺	Carbon disulfide, protonated	cs2h+
87	HNNO	nitrosoazane	hnno
88	HNNO⁺	Nitrous oxide, N-protonated	hnno+
89	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
90	CH₂BOH	hydroxy(methylene)borane	ch2boh
91	CH₃BO	Borane, methyloxo-	ch3bo
92	CH₂NOH	formaldoxime	ch2noh
93	CH₃NO	nitrosomethane	ch3no
94	CNOH₃	1,2-oxaziridine	cnoh3
95	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
96	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
97	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
98	ICN	Cyanogen iodide	icn
99	INO	Nitrosyl iodide	ino
100	SiF₂⁺	Silicon difluoride cation	sif2+
101	I₃^-	triiodide	i3-
102	HFCO⁺	formyl fluoride cation	hfco+
103	CHCl₂	dichloromethyl radical	chcl2
104	CH₂FI	fluoroiodomethane	ch2fi
105	CH₂ClI	chloroiodomethane	ch2cli
106	CH₂BrI	bromoiodomethane	ch2bri
107	CH₂I₂	Diiodomethane	ch2i2
108	C₂H₃I	Vinyl iodide	c2h3i
109	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
110	C₂H₅I	Ethyl iodide	c2h5i
111	XeF₂	Xenon difluoride	xef2
112	B₄H₁₀	Tetraborane(10)	b4h10
113	B(CH₃)₃	trimethylborane	bme3
114	CH₃N₃	methyl azide	ch3n3
115	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
116	C₃H₇N	Azetidine	azet
117	P(CH₃)₃	trimethylphosphine	tmp
118	Li₂O₂	dilithium dioxide	li2o2
119	Na₂O₂	disodium dioxide	na2o2
120	TeO₃	Tellurium trioxide	teo3
121	NH₂NO₂	nitramide	nh2no2
122	C₂H₂CO	cyclopropenone	c2h2co
123	HCCCHO	2-propynal	hcccho
124	H₂CS₃	thiocarbonic acid	h2cs3
125	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
126	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
127	CH₃COCH₂	Acetonyl radical	ch3coch2
128	HCONHCH₃	N-methylformamide	nmfa
129	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
130	H₂NCOHNH₂⁺	urea, protonated	ureah+
131	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
132	Na₂F₂	Sodium Fluoride Dimer	na2f2
133	ClONO	chlorine nitrite	clono
134	AlBr₃	Aluminum Bromide	albr3
135	ClO₃	Chlorine trioxide	clo3
136	BrO₃^-	Bromate anion	bro3-
137	SiF₃	Silicon trifluoride radical	sif3
138	SiF₃⁺	Silicon trifluoride cation	sif3+
139	SbF₃	Antimony Trifluoride	sbf3
140	AsCl₃	Arsenous trichloride	ascl3
141	SbCl₃	Antimony Trichloride	sbcl3
142	AsBr₃	Arsenic tribromide	asbr3
143	NI₃	Nitrogen triiodide	ni3
144	PI₃	Phosphorus triiodide	pi3
145	IF₃	iodone trifluoride	if3
146	CHF₂I	difluoroiodomethane	chf2i
147	CHFClI	fluorochloroiodomethane	chfcli
148	CHCl₂I	dichloroiodomethane	chcl2i
149	CHI₃	Iodoform	chi3
150	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
151	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
152	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
153	CH₂CFCH₃	2-fluoropropene	2fpro
154	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
155	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
156	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
157	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
158	C₂H₃N₃	1H-1,2,4-Triazole	c288880
159	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
160	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
161	C₄H₆N⁺	pyrrole, protonated	ppyr
162	NH(C₂H₅)₂	diethylamine	dea
163	MgCO₃	Magnesium Carbonate	mgco3
164	BeCO₃	Beryllium Carbonate	beco3
165	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
166	C₄H₈O	Furan, tetrahydro-	thf
167	C₄H₁₀O⁺	1-Butanol cation	butanol1+
168	CCl₄⁺	Carbon tetrachloride cation	ccl4+
169	CF₃I	trifluoroiodomethane	cf3i
170	CCl₃I	trichloroiodomethane	ccl3i
171	CFBr₃	fluorotribromomethane	cfbr3
172	CFClBrI	fluorochlorobromoiodomethane	cfclbri
173	CF₂I₂	difluorodiiodomethane	cf2i2
174	CCl₂I₂	dichlorodiiodomethane	ccl2i2
175	CBr₃I	tribromoiododmethane	cbr3i
176	CI₄	tetraiodomethane	ci4
177	SiI₄	silicon tetraiodide	sii4
178	ClOF₃	Chlorine trifluoride oxide	clof3
179	CHClCCHCl	1,3-dichloroallene	chclcchcl
180	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
181	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
182	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
183	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
184	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
185	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
186	C₄H₉F	1-fluorobutane	butaf1
187	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
188	XeF₄	Xenon tetrafluoride	xef4
189	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
190	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
191	C₆H₆⁺	Benzene cation	c6h6+
192	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
193	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
194	C₅H₅N	E-2,4-pentadienenitrile	bdcn
195	Li₂CO₃	Lithium Carbonate	li2co3
196	C₄H₄O₂	2(5H)-Furanone	furanone
197	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
198	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
199	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
200	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
201	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
202	C₂FCl₃	fluorotrichloroethene	c2fcl3
203	SOF₄	Sulfur tetrafluoride oxide	sof4
204	SF₅⁺	pentafluoro sulfur cation	sf5+
205	SbCl₅	Antimony pentachloride	sbcl5
206	IF₅	pentafluoroiodine	if5
207	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
208	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
209	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
210	C₄H₃ClO	Furan, 2-chloro	fur2cl
211	C₄H₃ClO	Furan,3-chloro	fur3cl
212	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
213	C₇H₈	cycloheptatriene	cht
214	C₇H₈	Quadricyclane	qucy
215	C₆H₅SH	Benzenethiol	phsh
216	C₅H₈O₂	Acetylacetone	acac
217	C₄H₈O₂S	Sulfolane	sulfolane
218	CH(C₂H₃)₃	trivinyl methane	tvm
219	C₆H₁₂O	hexanal	c6h12o
220	CF₃COO^-	trifluoro acetate anion	cf3coo-
221	PF₆	Hexafluorophosphate neutral	pf6
222	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
223	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
224	C₈H₁₆	cyclooctane	cyclooct
225	C₄O₄^--	squarate dianion	c4o4--
226	C₅H₉NO₂	Proline	proline
227	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
228	IF₇	Iodine heptafluoride	if7
229	C₆H₄F₂	metadifluorobenzene	mdfb
230	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
231	C₉H₂₀	Nonane	nonane
232	C₁₀H₂₂	Decane	decane
233	Fe(CO)₅	Iron pentacarbonyl	ipc
234	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
235	C₁₈H₁₂	Tetracene	tetracene

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

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