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

List of which calculations are completed at wB97X-D /cc-pVTZ

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

Species NOT done yet

count	Species	Name	file name
1	K	Potassium atom	k
2	K^-	Potassium atom anion	k-
3	K⁺	Potassium atom cation	k+
4	KH	Potassium hydride	kh
5	KH⁺	Potassium hydrogen cation	kh+
6	ScH₃	Scandium trihydride	sch3
7	Sn	Tin atom	sn
8	Sn⁺	Tin cation	sn+
9	SnH₄	Stannane	snh4
10	Sb	Antimony atom	sb
11	SbH	Antimony monohydride	sbh
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	Co	Cobalt atom	cobalt
28	Ni	Nickel atom	ni
29	LiK	Lithium Potassium	lik
30	NaK	Sodium Potassium	nak
31	NaK⁺	Sodium Potassium diatomic cation	nak+
32	K₂	Potassium diatomic	k2
33	AlP	Aluminum monophosphide	alp
34	SbN	Antimony nitride	sbn
35	CH₃NH₂⁺	methyl amine cation	ch3nh2+
36	KO	Potassium monoxide	ko
37	KO⁺	Potassium monoxide cation	ko+
38	TeO	Tellurium monoxide	teo
39	Te₂	Tellurium diatomic	te2
40	KOH	Potassium hydroxide	koh
41	KF	Potassium Fluoride	kf
42	KCl	Potassium Chloride	kcl
43	KBr	Potassium Bromide	kbr
44	LiI	Lithium Iodide	lii
45	NaI	Sodium Iodide	nai
46	KI	Potassium Iodide	ki
47	ZnF⁺	Zinc monofluoride cation	znf+
48	AlI	Aluminum monoiodide	ali
49	SbF	Antimony monofluoride	sbf
50	SbCl	Antimony monochloride	sbcl
51	IO	Iodine monoxide	io
52	IF	Iodine monofluoride	if
53	ICl	Iodine monochloride	icl
54	IBr	Iodine monobromide	ibr
55	I₂	Iodine diatomic	i2
56	I₂⁺	Iodine diatomic cation	i2+
57	HOI	Hypoiodous acid	hoi
58	CH₃I	methyl iodide	ch3i
59	SiH₃I	Silyl Iodide	sih3i
60	C₃H₃	cyclopropenyl radical	cpr
61	KCN	Potassium cyanide	kcn
62	HCNN	diazomethyl radical	hcnn
63	NH₂BHNH₂	diaminoborane	nh2bhnh2
64	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
65	SCTe	Carbon sulfide Telluride	scte
66	TeO₂	Tellurium Dioxide	teo2
67	CS₂H⁺	Carbon disulfide, protonated	cs2h+
68	HNNO	nitrosoazane	hnno
69	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
70	ICN	Cyanogen iodide	icn
71	INO	Nitrosyl iodide	ino
72	I₃^-	triiodide	i3-
73	HFCO⁺	formyl fluoride cation	hfco+
74	CH₂FI	fluoroiodomethane	ch2fi
75	CH₂ClI	chloroiodomethane	ch2cli
76	CH₂BrI	bromoiodomethane	ch2bri
77	CH₂I₂	Diiodomethane	ch2i2
78	C₂H₃I	Vinyl iodide	c2h3i
79	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
80	C₂H₅I	Ethyl iodide	c2h5i
81	XeF₂	Xenon difluoride	xef2
82	B₄H₁₀	Tetraborane(10)	b4h10
83	B(CH₃)₃	trimethylborane	bme3
84	C₃H₇N	Azetidine	azet
85	P(CH₃)₃	trimethylphosphine	tmp
86	Li₂O₂	dilithium dioxide	li2o2
87	Na₂O₂	disodium dioxide	na2o2
88	K₂O₂	dipotassium dioxide	k2o2
89	TeO₃	Tellurium trioxide	teo3
90	C₂H₂CO	cyclopropenone	c2h2co
91	HCCCHO	2-propynal	hcccho
92	H₂CS₃	thiocarbonic acid	h2cs3
93	CH₃COCH₂	Acetonyl radical	ch3coch2
94	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
95	Na₂F₂	Sodium Fluoride Dimer	na2f2
96	AlBr₃	Aluminum Bromide	albr3
97	ClO₃	Chlorine trioxide	clo3
98	BrO₃^-	Bromate anion	bro3-
99	SbF₃	Antimony Trifluoride	sbf3
100	SbCl₃	Antimony Trichloride	sbcl3
101	AsBr₃	Arsenic tribromide	asbr3
102	NI₃	Nitrogen triiodide	ni3
103	PI₃	Phosphorus triiodide	pi3
104	IF₃	iodone trifluoride	if3
105	CHF₂I	difluoroiodomethane	chf2i
106	CHFClI	fluorochloroiodomethane	chfcli
107	CHCl₂I	dichloroiodomethane	chcl2i
108	CHI₃	Iodoform	chi3
109	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
110	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
111	CH₂CFCH₃	2-fluoropropene	2fpro
112	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
113	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
114	C₂H₃N₃	1H-1,2,4-Triazole	c288880
115	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
116	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
117	C₄H₈O	Furan, tetrahydro-	thf
118	C₄H₁₀O⁺	1-Butanol cation	butanol1+
119	CCl₄⁺	Carbon tetrachloride cation	ccl4+
120	CF₃I	trifluoroiodomethane	cf3i
121	CCl₃I	trichloroiodomethane	ccl3i
122	CFClBrI	fluorochlorobromoiodomethane	cfclbri
123	CF₂I₂	difluorodiiodomethane	cf2i2
124	CCl₂I₂	dichlorodiiodomethane	ccl2i2
125	CBr₃I	tribromoiododmethane	cbr3i
126	CI₄	tetraiodomethane	ci4
127	SiI₄	silicon tetraiodide	sii4
128	CHClCCHCl	1,3-dichloroallene	chclcchcl
129	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
130	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
131	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
132	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
133	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
134	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
135	C₄H₉F	1-fluorobutane	butaf1
136	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
137	XeF₄	Xenon tetrafluoride	xef4
138	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
139	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
140	C₆H₆⁺	Benzene cation	c6h6+
141	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
142	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
143	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
144	C₅H₅N	E-2,4-pentadienenitrile	bdcn
145	Li₂CO₃	Lithium Carbonate	li2co3
146	C₄H₄O₂	2(5H)-Furanone	furanone
147	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
148	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
149	C₂FCl₃	fluorotrichloroethene	c2fcl3
150	SbCl₅	Antimony pentachloride	sbcl5
151	IF₅	pentafluoroiodine	if5
152	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
153	C₇H₈	cycloheptatriene	cht
154	C₇H₈	Quadricyclane	qucy
155	C₆H₅SH	Benzenethiol	phsh
156	C₅H₈O₂	Acetylacetone	acac
157	C₄H₈O₂S	Sulfolane	sulfolane
158	CH(C₂H₃)₃	trivinyl methane	tvm
159	C₆H₁₂O	hexanal	c6h12o
160	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
161	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
162	CH₃C₆H₄CH₃	paraxylene	pxylene
163	C₈H₁₆	cyclooctane	cyclooct
164	C₄O₄^--	squarate dianion	c4o4--
165	C₅H₉NO₂	Proline	proline
166	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
167	IF₇	Iodine heptafluoride	if7
168	C₆H₄F₂	metadifluorobenzene	mdfb
169	C₁₀H₂₂	Decane	decane
170	Fe(CO)₅	Iron pentacarbonyl	ipc
171	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
172	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