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

List of which calculations are completed at LSDA /cc-pVDZ

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be^-	Beryllium atom anion	²P	K_h
29	Be⁺	Beryllium atom cation	²S	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Mg⁺	Magnesium atom cation	²S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	CaH	Calcium monohydride	²Σ	C_∞v
40	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
41	TiH	Titanium monohydride	⁴Φ	C_∞v
42	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
43	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
44	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
45	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
46	B	Boron atom	²P	K_h
47	B	Boron atom	⁴P	K_h
48	B^-	Boron atom anion	³P	K_h
49	B⁺	Boron atom cation	¹S	K_h
50	Al	Aluminum atom	²P	K_h
51	Al^-	Aluminum atom anion	³P	K_h
52	Al⁺	Aluminum atom cation	¹S	K_h
53	Sc	Scandium atom	²D	K_h
54	Sc⁺	Scandium cation	³D	K_h
55	Ga	Gallium atom	²P
56	Ga^-	Gallium atom anion	³P	O_h
57	Ga⁺	Gallium atom cation	¹S
58	BH	Boron monohydride	¹Σ	C_∞v
59	BH	Boron monohydride	³Π	C_∞v
60	BH^-	boron monohydride anion	²Π	C_∞v
61	BH^-	boron monohydride anion	⁴Σ	C_∞v
62	AlH	aluminum monohydride	¹Σ	C_∞v
63	AlH^-	aluminum monohydride anion	²Π	C_∞v
64	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
65	ScH	Scandium monohydride	¹Σ	C_∞v
66	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
67	GaH	Gallium monohydride	¹Σ	C_∞v
68	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
69	BH₂	boron dihydride	²A₁	C_2v
70	BH₂^-	boron dihydride anion	³B₁	C_2v
71	BH₂^-	boron dihydride anion	¹A₁	C_2v
72	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
73	AlH₂	aluminum dihydride	²A₁	C_2v
74	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
75	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
76	BH₃	boron trihydride	¹A₁^'	D_3h
77	BH₃^-	boron trihydride anion	²A₂^"	D_3h
78	BH₃⁺	boron trihydride cation	²E^'	D_3h
79	BH₃⁺	boron trihydride cation	²B₂	C_2v
80	AlH₃	aluminum trihydride	¹A₁^'	D_3h
81	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
82	AlH₃⁺	aluminum trihydride cation	²E	D_3h
83	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
84	ScH₃	Scandium trihydride	¹A₁^'	D_3h
85	ScH₃	Scandium trihydride	¹A₁	C_3v
86	GaH₃	Gallium trihydride	¹A₁^'	D_3h
87	BH₄	borohydride	²B₂	C_2v
88	BH₄^-	borohydride anion	¹A₁	T_d
89	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
90	C	Carbon atom	³P₀	K_h
91	C	Carbon atom	³P₁	K_h
92	C^-	Carbon atom anion	⁴S	K_h
93	C^-	Carbon atom anion	²D	K_h
94	C⁺	Carbon atom cation	²P	K_h
95	Si	Silicon atom	³P	K_h
96	Si	Silicon atom	¹S	K_h
97	Si^-	Silicon atom anion	⁴S	K_h
98	Si⁺	Silicon atom cation	²P	K_h
99	Ge	Germanium atom	³P	K_h
100	Ge^-	Germanium anion	⁴S	K_h
101	Ge⁺	Germanium cation	²P	K_h
102	CH	Methylidyne	²Π_1/2	C_∞v
103	CH	Methylidyne	⁴Σ^-	C_∞v
104	CH^-	methylidyne anion	³Σ	C_∞v
105	CH⁺	Methylidyne cation	¹Σ	C_∞v
106	SiH	Silylidyne	²Π	C_∞v
107	SiH^-	silicon monohydride anion	³Σ	C_∞v
108	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
109	GeH	germylidene	²Π	C_∞v
110	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
111	CH₂	Methylene	³B₁	C_2v
112	CH₂	Methylene	³Σ_G	D_∞h
113	CH₂	Methylene	¹A₁	C_2v
114	CH₂⁺	methylene cation	²A₁	C_2v
115	CH₂⁺	methylene cation	²Π	D_∞h
116	SiH₂	silicon dihydride	¹A₁	C_2v
117	SiH₂	silicon dihydride	³B₁	C_2v
118	SiH₂^-	silicon dihydride anion	²B₁	C_2v
119	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
120	GeH₂	germylene	¹A₁	C_2v
121	GeH₂^-	germylene anion	²B₁	C_2v
122	CH₃	Methyl radical	²A₁	D_3h
123	CH₃^-	methyl anion	¹A₁	C_3v
124	CH₃⁺	methyl cation	¹A₁^'	D_3h
125	SiH₃	Silyl radical	²A₁	C_3v
126	SiH₃^-	Silyl anion	¹A₁	C_3v
127	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
128	GeH₃	Germyl radical	²A₁	C_3v
129	GeH₃⁺	germyl cation	¹A₁^'	D_3h
130	CD₄	methane-d4	¹A₁	T_d
131	CH₂D₂	methane-d2	¹A₁	C_2v
132	CH₃D	methane-d	¹A₁	C_3v
133	CH₄^-	Methane anion	²A₁	T_d
134	CH₄^-	Methane anion	²A₁	C_3v
135	CHD₃	methane-d3	¹A₁	C_3v
136	SiH₄	Silane	¹A₁	T_d
137	GeH₄	Germane	¹A₁	T_d
138	N	Nitrogen atom	⁴S	K_h
139	N^-	Nitrogen atom anion	³S	K_h
140	N⁺	Nitrogen atom cation	³P	K_h
141	P	Phosphorus atom	⁴S	K_h
142	P^-	Phosphorus atom anion	³P	K_h
143	P⁺	Phosphorus atom cation	³P	K_h
144	V	Vanadium atom	⁴F	K_h
145	V⁺	Vanadium atom cation	⁵D	K_h
146	As^-	Arsenic anion	³P	K_h
147	As⁺	Arsenic cation	³P	K_h
148	NH	Imidogen	³Σ^-	C_∞v
149	NH	Imidogen	¹Σ⁺	C_∞v
150	NH^-	Imidogen anion	²Π	C_∞v
151	NH⁺	imidogen cation	²Π	C_∞v
152	PH	phosphorus monohydride	³Σ^-	C_∞v
153	PH	phosphorus monohydride	¹Δ	C_∞v
154	PH^-	phosphorus monohydride anion	²Π	C_∞v
155	PH⁺	phosphorus monohydride cation	²Π	C_∞v
156	AsH	Arsenic monohydride	³Σ	C_∞v
157	AsH	Arsenic monohydride	¹Σ	C_∞v
158	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
159	ND₂	Amidogen-d2	²B₁	C_2v
160	NH₂	Amino radical	²B₁	C_2v
161	NH₂^-	amino anion	¹A₁	C_2v
162	NH₂⁺	Amino cation	³B₁	C_2v
163	NH₂⁺	Amino cation	¹A₁	C_2v
164	PH₂	Phosphino radical	²B₁	C_2v
165	PH₂^-	Phosphino anion	¹A₁	C_2v
166	PH₂⁺	Phosphino cation	¹A₁	C_2v
167	AsH₂	Arsenic dihydride	²A₁	C_2v
168	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
169	ND₃	Ammonia-d3	¹A₁	C_3v
170	NH₃	Ammonia	¹A₁	C_3v
171	NH₃^-	Ammonia anion	²A₁	C_3v
172	NH₃⁺	ammonia cation	²A₂^"	D_3h
173	PH₃	Phosphine	¹A₁	C_3v
174	PH₃⁺	Phosphine cation	²A₁	C_3v
175	AsH₃	Arsine	¹A₁	C_3v
176	NH₄⁺	ammonium cation	¹A₁	T_d
177	PH₄⁺	phosphonium cation
178	O	Oxygen atom	³S	K_h
179	O^-	Oxygen atom anion	²P	K_h
180	O⁺	Oxygen atom cation	⁴S	K_h
181	S	Sulfur atom	³P	K_h
182	S^-	Sulfur atom anion	²P	K_h
183	S⁺	Sulfur atom cation	⁴S	K_h
184	Se	Selenium atom	³P	K_h
185	Se^-	Selenium atom anion	²P	K_h
186	Se⁺	Selenium atom cation	⁴S	K_h
187	DO	Hydroxyl-d	²Π	C_∞v
188	OH	Hydroxyl radical	²Π	C_∞v
189	OH^-	hydroxide anion	¹Σ	C_∞v
190	OH⁺	hydoxyl cation	³Σ	C_∞v
191	OH⁺	hydoxyl cation	¹Σ	C_∞v
192	DS	Mercapto-d	²Π	C_∞v
193	HS	Mercapto radical	²Π	C_∞v
194	HS^-	mercapto anion	¹Σ	C_∞v
195	HS⁺	sulfur monohydride cation	³Σ	C_∞v
196	CrH	Chromium hydride	⁶Σ	C_∞v
197	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
198	HSe	Selenium monohydride	²Π	C_∞v
199	HSe^-	selenium monohydride anion	¹Σ	C_∞v
200	HSe⁺	selenium monohydride cation	³Σ	C_∞v
201	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
202	D₂O	Deuterium oxide	¹A₁	C_2v
203	H₂O	Water	¹A₁	C_2v
204	HDO	Water-d1	¹A₁	C_2v
205	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
206	H₂S	Hydrogen sulfide	¹A₁	C_2v
207	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
208	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
209	H₂Se	Hydrogen selenide	¹A₁	C_2v
210	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
211	H₃O⁺	hydronium cation	¹A₁	C_3v
212	H₃S⁺	Sulfonium cation	¹A₁	C_3v
213	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
214	F	Fluorine atom	²P	K_h
215	F^-	Fluorine atom anion	¹S	K_h
216	F⁺	Fluorine atom cation	³S	K_h
217	F⁺	Fluorine atom cation	¹D	K_h
218	Cl	Chlorine atom	²P	K_h
219	Cl^-	Chlorine atom anion	¹S	K_h
220	Cl⁺	Chlorine atom cation	³P	K_h
221	Cl⁺	Chlorine atom cation	¹D	K_h
222	Br	Bromine atom	²P	K_h
223	Br^-	Bromine atom anion	¹S	K_h
224	Br⁺	Bromine atom cation	³P	K_h
225	DF	Hydrofluoric acid-d	¹Σ	C_∞v
226	HF	Hydrogen fluoride	¹Σ	C_∞v
227	HF^-	hydrogen fluoride anion	²Σ	C_∞v
228	HF⁺	hydrogen fluoride cation	²Π	C_∞v
229	DCl	Hydrochloric acid-d	¹Σ	C_∞v
230	HCl	Hydrogen chloride	¹Σ	C_∞v
231	HCl^-	hydrogen chloride anion	²Σ	C_∞v
232	HCl⁺	hydrogen chloride cation	²Π	C_∞v
233	HBr	hydrogen bromide	¹Σ	C_∞v
234	HBr^-	hydrogen bromide anion	²Σ	C_∞v
235	HBr⁺	hydrogen bromide cation	²Π	C_∞v
236	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
237	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
238	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
239	Ne	Neon atom	¹S	K_h
240	Ne^-	Neon atom anion	²S	K_h
241	Ne⁺	Neon atom cation	²P	K_h
242	Ar	Argon atom	¹S	K_h
243	Ar^-	Argon atom anion	²S	K_h
244	Ar⁺	Argon atom cation	²P	K_h
245	Kr	Krypton atom	¹S	K_h
246	Kr⁺	Krypton cation	²P	K_h
247	NeH	neon hydrogen	²Σ	C_∞v
248	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
249	ArH⁺	Argon hydride cation	¹Σ	C_∞v
250	KrH⁺	Protonated Krypton	¹Σ	C_∞v
251	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
252	Li₂	Lithium diatomic	¹Σ_g	D_∞v
253	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
254	NaLi	lithium sodium	¹Σ	C_∞v
255	NaLi^-	lithium sodium anion	²Σ	C_∞v
256	NaLi⁺	lithium sodium cation	²Σ	C_∞v
257	Na₂	Sodium diatomic	¹Σ_g	D_∞h
258	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
259	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
260	LiBe	Lithium Beryllium	²Σ	C_∞v
261	LiMg	Lithium magnesium	²Σ	C_∞v
262	NaBe	Sodium Beryllium	²Σ	C_∞v
263	NaMg	Sodium Magnesium	²Σ	C_∞v
264	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
265	Be₂	Beryllium diatomic	³Π_g	D_∞h
266	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
267	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
268	BeMg	Beryllium Magnesium	¹Σ	C_∞v
269	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
270	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
271	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
272	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
273	LiB	Lithium boride	³Π	C_∞v
274	NaAl	Sodium aluminum	¹Σ	C_∞v
275	BeB	Beryllium monoboride	²Π	C_∞v
276	B₂	Boron diatomic	³Σ_g	D_∞h
277	B₂	Boron diatomic	¹Σ_g	D_∞h
278	B₂	Boron diatomic	⁵Σ_u	D_∞h
279	B₂⁺	Boron diatomic cation	²Π	D_∞h
280	BAl	Boron Aluminum	³Σ	C_∞v
281	Al₂	Aluminum diatomic	³Σ_g	D_∞h
282	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
283	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
284	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
285	BGa	Boron Gallium	³Σ	C_∞v
286	AlGa	Aluminum Gallium	³Σ	C_∞v
287	AlGa	Aluminum Gallium	¹Σ	C_∞v
288	Ga₂	Gallium diatomic	³P_iu
289	LiBH₄	Lithium borohydride	¹A₁	C_3v
290	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
291	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
292	B₂H₆	Diborane	¹A_g	D_2h
293	Al₂H₆	dialane	¹A_G	D_2h
294	Ga₂H₆	digallane	¹A_G	D_2h
295	LiC	Lithium Carbide	⁴Σ	C_∞v
296	BeC	Beryllium Carbide	³Σ^-	C_∞v
297	BeC	Beryllium Carbide
298	BC	boron monocarbide	⁴Σ^-	C_∞v
299	BC^-	boron monocarbide anion	³Π_u	C_∞v
300	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
301	BC⁺	boron monocarbide cation	³Σ	C_∞v
302	BC⁺	boron monocarbide cation	¹Σ	C_∞v
303	AlC	Aluminum carbide	⁴Σ	C_∞v
304	BSi	Boron silicide	⁴Σ	C_∞v
305	BSi	Boron silicide	²Σ	C_∞v
306	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
307	C₂	Carbon diatomic	³Π_u	D_∞h
308	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
309	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
310	SiC	silicon monocarbide	³Σ	C_∞v
311	SiC	silicon monocarbide	¹Σ	C_∞v
312	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
313	SiC⁺	silicon monocarbide cation	²Π	C_∞v
314	Si₂	Silicon diatomic	³Σ_g	D_∞h
315	Si₂	Silicon diatomic	¹Σ_g	D_∞h
316	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
317	Si₂⁺	silcon diatomic cation	²Π	D_∞h
318	GeC	Germanium monocarbide	¹Σ	C_∞v
319	GeC	Germanium monocarbide
320	Ge₂	Germanium diatomic	³Σ_g	D_∞h
321	C₂H	Ethynyl radical	²Σ	C_∞v
322	C₂H	Ethynyl radical
323	C₂H^-	Ethynyl anion	¹Σ	C_∞v
324	C₂H⁺	Ethynyl cation	³Π	C_∞v
325	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
326	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
327	CCH₂	vinylidene	¹A₁	C_2v
328	CCH₂	vinylidene	³B₂	C_2v
329	CH₃Li	methyl lithium	¹A₁	C_3v
330	CH₂BH	methyleneborane	¹A₁	C_2v
331	C₂H₃	vinyl	²A^'	C_s
332	C₂H₃^-	vinyl anion	¹A^'	C_s
333	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
334	C₂H₄^-	Ethylene anion	²A_g	C_2h
335	C₂H₄⁺	Ethylene cation	²B₃	D₂
336	CH₃CH	methylmethylene	³A^"	C_s
337	CH₂SiH₂	silaethylene	¹A₁	C_2v
338	CH₃BH₂	methylborane	¹A^'	C_s
339	C₂H₅	Ethyl radical	²A^'	C_s
340	C₂H₅^-	Ethyl anion	¹A^'	C_s
341	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
342	C₂H₆	Ethane	¹A_1g	D_3d
343	C₂H₆	Ethane	¹A₁^'	D_3h
344	C₂H₆⁺	ethane cation	²B_g	C_2h
345	C₂H₆⁺	ethane cation	²A_g	C_i
346	CH₃SiH₃	methyl silane	¹A₁	C₃
347	Si₂H₆	disilane	¹E_u	D_3d
348	GeH₃CH₃	methyl germane	¹A₁	C_3v
349	C₂H₇⁺	Ethane, protonated	¹A	C₂
350	LiN	Lithium Nitride	³Σ	C_∞v
351	LiN	Lithium Nitride	¹Σ	C_∞v
352	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
353	BeN	Beryllium mononitride	⁴Σ	C_∞v
354	BeN	Beryllium mononitride	²Π	C_∞v
355	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
356	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
357	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
358	AlN^-	aluminum mononitride anion	²Σ	C_∞v
359	AlN⁺	aluminum mononitride cation	²Π	C_∞v
360	BP	Boron monophosphide	³Π	C_∞v
361	BP	Boron monophosphide	¹Σ	C_∞v
362	AlP	Aluminum monophosphide	³Σ	C_∞v
363	AlP	Aluminum monophosphide	³Π	C_∞v
364	AlP	Aluminum monophosphide	¹Σ	C_∞v
365	GaN	Gallium mononitride	³Π	C_∞v
366	GaN	Gallium mononitride	¹Σ	C_∞v
367	GaP	Gallium monophosphide	³Σ	C_∞v
368	GaP	Gallium monophosphide	¹Σ	C_∞v
369	GaAs	Gallium arsenide	³Π
370	GaAs	Gallium arsenide	¹Σ
371	BN	boron nitride	³Π	C_∞v
372	BN	boron nitride	¹Σ	C_∞v
373	AlN	Aluminum nitride	³Π_i	C_∞v
374	AlN	Aluminum nitride	¹Σ	C_∞v
375	CN	Cyano radical	²Σ	C_∞v
376	CN^-	cyanide anion	¹Σ	C_∞v
377	CN⁺	Cyano cation	¹Σ	C_∞v
378	CP	Carbon monophosphide	²Σ	C_∞v
379	CP^-	carbon monophosphide anion	¹Σ	C_∞v
380	CP⁺	carbon monophosphide cation	³Σ	C_∞v
381	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
382	SiN	Silicon nitride	²Σ	C_∞v
383	SiN^-	silicon mononitride anion	¹Σ	C_∞v
384	SiN⁺	silicon mononitride cation	³Π	C_∞v
385	SiP	Silicon monophosphide	²Π	C_∞v
386	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
387	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
388	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
389	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
390	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
391	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
392	PN	Phosphorus mononitride	¹Σ	C_∞v
393	PN^-	phosphorus nitride anion	²Π	C_∞v
394	PN⁺	phosphorus nitride cation	²Π	C_∞v
395	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
396	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
397	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
398	AsN	Arsenic mononitride	¹Σ	C_∞v
399	AsP	Arsenic monophosphide	¹Σ	C_∞v
400	As₂	Arsenic diatomic	¹Σ_g	D_∞h
401	HNB	hydrogen nitrogen boron	²Σ	C_∞v
402	HNC	hydrogen isocyanide	¹Σ	C_∞v
403	HCN	Hydrogen cyanide	¹Σ	C_∞v
404	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
405	HCP	Phosphaethyne	¹Σ	C_∞v
406	NNH	Dinitrogen monohydride	²A^'	C_s
407	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
408	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
409	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
410	HBNH	Boranimine	¹Σ	C_∞v
411	CNH₂	Aminomethylidyne radical	²B₂	C_2v
412	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
413	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
414	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
415	HCNH	methyleneazane	²A^'	CS cis
416	HCNH	methyleneazane	²A^'	CS trans
417	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
418	N₂H₂	(E)-diazene	¹A_g	C_2h
419	N₂H₂	(Z)-Diazene	¹A₁	C_2v
420	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
421	CH₂NH	Methanimine	¹A^'	C_s
422	CH₂PH	Phosphaethene	¹A^'	C_s
423	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
424	N₂H₄⁺	hydrazine cation	²A_G	C_2h
425	P₂H₄	Diphosphine	¹A	C₂
426	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
427	CH₃PH₂	Methyl phosphine	¹A^'	C_s
428	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
429	BH₃NH₃	borane ammonia	¹A₁	C_3v
430	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
431	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
432	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
433	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
434	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
435	LiO	lithium oxide	²Σ	C_∞v
436	LiO^-	lithium oxide anion	¹Σ	C_∞v
437	LiO^-	lithium oxide anion	³Σ	C_∞v
438	LiO⁺	lithium oxide cation	³Σ	C_∞v
439	LiO⁺	lithium oxide cation	¹Σ	C_∞v
440	LiS	Lithium monosulfide	²Π	C_∞v
441	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
442	NaO	sodium monoxide	²Σ	C_∞v
443	NaO^-	sodium oxide anion	¹Σ	C_∞v
444	NaO⁺	sodium oxide cation	³Σ	C_∞v
445	NaS	Sodium sulfide	²Π	C_∞v
446	BeO	beryllium oxide	¹Σ	C_∞v
447	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
448	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
449	BeS	beryllium sulfide	¹Σ	C_∞v
450	MgO	magnesium oxide	¹Σ⁺	C_∞v
451	MgO^-	magnesium oxide anion	²Σ	C_∞v
452	MgO⁺	magnesium oxide cation	²Π	C_∞v
453	MgS	magnesium sulfide	¹Σ	C_∞v
454	MgS^-	magnesium sulfide anion	²Σ	C_∞v
455	MgS⁺	magnesium sulfide cation	²Π	C_∞v
456	CaS	Calcium sulfide	¹Σ	C_∞v
457	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
458	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
459	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
460	BO	boron monoxide	²Σ	C_∞v
461	BO^-	boron monoxide anion	¹Σ	C_∞v
462	AlO	Aluminum monoxide	²Σ	C_∞v
463	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
464	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
465	BS	boron sulfide	²Σ	C_∞v
466	BS^-	boron monosulfide anion	¹Σ	C_∞v
467	BS⁺	boron monosulfide cation	¹Σ	C_∞v
468	AlS	Aluminum sulfide	²Σ	C_∞v
469	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
470	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
471	ScO	Scandium monoxide	²Σ	C_∞v
472	GaO	Gallium monoxide	²Σ	C_∞v
473	CO	Carbon monoxide	¹Σ	C_∞v
474	CO	Carbon monoxide	³Π	C_∞v
475	CO^-	carbon monoxide anion	²Π	C_∞v
476	CO⁺	carbon monoxide cation	²Σ	C_∞v
477	CS	carbon monosulfide	¹Σ	C_∞v
478	CS^-	carbon monosulfide anion	²Π	C_∞v
479	CS⁺	carbon monosulfide cation	²Σ	C_∞v
480	SiO	Silicon monoxide	¹Σ	C_∞v
481	SiO^-	silicon monoxide anion	²Π	C_∞v
482	SiO⁺	silicon monoxide cation	²Σ	C_∞v
483	SiS	silicon monosulfide	¹Σ	C_∞v
484	SiS^-	silicon monosulfide anion	²Π	C_∞v
485	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
486	TiO	Titanium monoxide	³Δ	C_∞v
487	CSe	Carbon monoselenide	¹Σ	C_∞v
488	CSe^-	Carbon monoselenide anion	²Π	C_∞v
489	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
490	GeO	Germanium monoxide	¹Σ	C_∞v
491	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
492	GeS	Germanium monosulfide	¹Σ	C_∞v
493	NO	Nitric oxide	²Π	C_∞v
494	NO^-	nitric oxide anion	³Σ	C_∞v
495	NO^-	nitric oxide anion	¹Δ	C_∞v
496	NO⁺	nitric oxide cation	¹Σ	C_∞v
497	NS	Mononitrogen monosulfide	²Π	C_∞v
498	NS^-	nitrogen sulfide anion	³Σ	C_∞v
499	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
500	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
501	PO	Phosphorus monoxide	²Π	C_∞v
502	PO^-	phosphorus monoxide anion	³Σ	C_∞v
503	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
504	PS	phosphorus sulfide	²Σ	C_∞v
505	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
506	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
507	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
508	VO	Vanadium monoxide	⁴Σ^-
509	AsO	Arsenic monoxide	²Π	C_∞v
510	NSe	Nitrogen monoselenide	²Π	C_∞v
511	AsS	Arsenic monosulfide	²Π	C_∞v
512	PSe	Phosphorus monoselenide	²Π	C_∞v
513	AsSe	Arsenic monoselenide	²Π	C_∞v
514	O₂	Oxygen diatomic	³Σ_g	D_∞h
515	O₂	Oxygen diatomic	¹Δ_g	D_∞h
516	O₂^-	oxygen diatomic anion	²Π	D_∞h
517	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
518	SO	Sulfur monoxide	³Σ	C_∞v
519	SO	Sulfur monoxide	¹Σ	C_∞v
520	SO^-	sulfur monoxide anion	²Π	C_∞v
521	SO⁺	sulfur monoxide cation	²Π	C_∞v
522	S₂	Sulfur diatomic	³Σ_g	D_∞h
523	S₂	Sulfur diatomic	¹Σ	D_∞h
524	S₂^-	sulfur diatomic anion	²Π	D_∞h
525	S₂⁺	sulfur diatomic cation	²Π	D_∞h
526	SeO	Selenium monoxide	³Σ	C_∞v
527	SeO	Selenium monoxide	¹?	C_∞v
528	SeO^-	selenium monoxide anion	²Π	C_∞v
529	SeS	Selenium monosulfide	³Σ	C_∞v
530	SeS^-	selenium monosulfide anion	²Π	C_∞v
531	SeS⁺	selenium monosulfide cation	²Π	C_∞v
532	Se₂	Selenium diatomic	³Σ_g	D_∞h
533	Se₂^-	selenium diatomic anion	²Π	D_∞h
534	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
535	LiOH	lithium hydroxide	¹Σ	C_∞v
536	NaOH	sodium hydroxide	¹Σ	C_∞v
537	BeOH	beryllium monohydroxide	²A^'	C_s
538	BeOH	beryllium monohydroxide	²Σ	C_∞v
539	MgOH	magnesium hydroxide	²A^'	C_s
540	HBO	Boron hydride oxide	¹Σ	C_∞v
541	HBS	hydrogen boron sulfide	¹Σ	C_∞v
542	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
543	HCO	Formyl radical	²A^'	C_s
544	HCO^-	formyl anion	¹A^'	C_s
545	HCO⁺	Formyl cation	¹Σ	C_∞v
546	HCS	Thioformyl radical	²A^'	C_s
547	HCS^-	Thioformyl anion	¹A^'	C_s
548	HCS⁺	Thioformyl cation	¹Σ	C_∞v
549	HNO	Nitrosyl hydride	¹A^'	C_s
550	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
551	NOH	Hydroxyimidogen	³A^"	C_s
552	NOH⁺	O-protonated nitric oxide	²A^'	C_s
553	HNS	Sulfur imide	¹A^'	C_s
554	HNS^-	Sulfur imide anion	²A	C_s
555	HO₂	Hydroperoxy radical	²A^"	C_s
556	HO₂^-	Hydroperoxy anion	¹A^'	C_s
557	HO₂⁺	Hydroperoxy cation	³A^"	C_s
558	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
559	HS₂	Thiosulfeno radical	²A^"	C_s
560	H₂CO	Formaldehyde	¹A₁	C_2v
561	H₂CO^-	formaldehyde anion	²A^'	C_s
562	H₂CO^-	formaldehyde anion
563	H₂CO⁺	formaldehyde cation	²B₂	C_2v
564	HOCH	hydroxycarbene	¹A^'	CS trans
565	HOCH	hydroxycarbene	¹A^'	CS cis
566	H₂CS	Thioformaldehyde	¹A₁	C_2v
567	H₂CS^-	thioformaldehyde anion
568	H₂CS^-	thioformaldehyde anion
569	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
570	H₂NO	nitroxide	²B₁	C_2v
571	H₂NO	nitroxide	²A^'	C_s
572	H₂O₂	Hydrogen peroxide	¹A	C₂
573	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
574	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
575	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
576	H₂S₂	Disulfane	¹A	C₂
577	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
578	CH₂OH	Hydroxymethyl radical	²A	C₁
579	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
580	CH₃O	Methoxy radical	²A^'	C₁
581	CH₃O^-	methoxy anion	¹A₁	C_3v
582	CH₃O⁺	Methoxy cation	³A₁	C_3v
583	CH₃S	thiomethoxy	²A^'	C_3v
584	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
585	NH₂OH	hydroxylamine	¹A^'	C_s
586	NH₃O	Ammonia Oxide	¹A₁	C_3v
587	H₂POH	Phosphinous acid	¹A₁^'	CS trans
588	H₂POH	Phosphinous acid	¹A₁^'	CS cis
589	H₃PO	Phosphine oxide	¹A₁	C_3v
590	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
591	CH₃OH	Methyl alcohol	¹A^'	C_s
592	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
593	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
594	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
595	CH₃OH⁺	Methyl alcohol cation	²A	C₁
596	CH₃SH	Methanethiol	¹A^'	C_s
597	CH₃SH⁺	Methanethiol cation	²A^"	C_s
598	H₂OH₂O	water dimer	¹A^'	C_s
599	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
600	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
601	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
602	LiF	lithium fluoride	¹Σ	C_∞v
603	LiCl	lithium chloride	¹Σ	C_∞v
604	LiCl^-	lithium chloride anion	²Σ	C_∞v
605	LiCl⁺	lithium chloride cation	²Π	C_∞v
606	NaF	sodium fluoride	¹Σ	C_∞v
607	NaF^-	sodium fluoride anion	²Σ	C_∞v
608	NaF⁺	sodium fluoride cation	²Σ	C_∞v
609	NaCl	Sodium Chloride	¹Σ	C_∞v
610	NaCl^-	sodium chloride anion	²Σ	C_∞v
611	NaCl⁺	sodium chloride cation	²Π	C_∞v
612	LiBr	Lithium Bromide	¹Σ	C_∞v
613	LiBr^-	lithium bromide anion	²Σ	C_∞v
614	LiBr⁺	lithium bromide cation	²Π	C_∞v
615	NaBr	Sodium Bromide	¹Σ	C_∞v
616	NaBr^-	sodium bromide anion	²Σ	C_∞v
617	LiF^-	lithium fluoride anion	²Σ	C_∞v
618	LiF⁺	lithium fluoride cation	²Π	C_∞v
619	BeF	Beryllium monofluoride	²Σ	C_∞v
620	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
621	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
622	BeCl	beryllium monochloride	²Σ	C_∞v
623	MgF	Magnesium monofluoride	²Σ	C_∞v
624	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
625	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
626	MgCl	magnesium monochloride	²Σ	C_∞v
627	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
628	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
629	TiCl	Titanium Monochloride	⁴Σ	C_∞v
630	ZnF	Zinc monofluoride	²Σ	C_∞v
631	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
632	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
633	BF	Boron monofluoride	¹Σ	C_∞v
634	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
635	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
636	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
637	BCl	boron monochloride	¹Σ	C_∞v
638	BCl^-	boron monochloride anion	²Π	C_∞v
639	BCl⁺	boron monochloride cation	²Σ	C_∞v
640	AlCl	Aluminum monochloride	¹Σ	C_∞v
641	AlCl^-	aluminum monochloride anion	²Π	C_∞v
642	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
643	ScF	Scandium monofluoride	¹Σ	C_∞v
644	BBr	Boron monobromide	¹Σ	C_∞v
645	GaF	Gallium monofluoride	¹Σ	C_∞v
646	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
647	GaCl	Gallium monochloride	¹Σ_G	C_∞v
648	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
649	CF	Fluoromethylidyne	²Π	C_∞v
650	CF^-	carbon monofluoride anion	³Σ	C_∞v
651	CF^-	carbon monofluoride anion	¹Σ	C_∞v
652	CCl	carbon monochloride	²Π	C_∞v
653	CCl^-	carbon monochloride anion	³Σ	C_∞v
654	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
655	SiF	silicon monofluoride	²Π	C_∞v
656	SiF^-	silicon monofluoride anion	³Σ	C_∞v
657	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
658	SiCl	Clorosilylidyne	²Π	C_∞v
659	SiCl^-	silicon monochloride anion	³Σ	C_∞v
660	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
661	CBr	Carbon monobromide	²Π	C_∞v
662	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
663	GeCl	Germanium monochloride	²Π	C_∞v
664	SiBr	Silicon monobromide	²Π	C_∞v
665	NF	nitrogen fluoride	³Σ	C_∞v
666	NF	nitrogen fluoride	¹Σ	C_∞v
667	NCl	nitrogen monochloride	³Σ	C_∞v
668	NCl	nitrogen monochloride	¹Σ	C_∞v
669	NCl^-	nitrogen monochloride anion	²Π	C_∞v
670	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
671	PF	phosphorus monofluoride	³Σ	C_∞v
672	PF	phosphorus monofluoride	¹Δ	C_∞v
673	PF^-	phosphorus monofluoride anion	²Π	C_∞v
674	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
675	PCl	phosphorus chloride	³Σ	C_∞v
676	PCl	phosphorus chloride	¹Σ	C_∞v
677	PCl^-	phosphorus monochloride anion	²Π	C_∞v
678	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
679	AsF	Arsenic monofluoride	³Σ	C_∞v
680	AsF	Arsenic monofluoride	¹Δ	C_∞v
681	NBr	nitrogen monobromide	³Σ^-	C_∞v
682	AsCl	Arsenic monochloride	³Σ	C_∞v
683	FO	Oxygen monofluoride	²Π	C_∞v
684	ClO	Monochlorine monoxide	²Π	C_∞v
685	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
686	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
687	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
688	SF	Monosulfur monofluoride	²Π	C_∞v
689	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
690	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
691	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
692	SCl	sulfur monochloride	²Π	C_∞v
693	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
694	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
695	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
696	BrO	Bromine monoxide	²Π	C_∞v
697	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
698	SeF	Selenium monofluoride	²Π	C_∞v
699	SeCl	Selenium monochloride	²Π	C_∞v
700	BrCl	Bromine monochloride	¹Σ	C_∞v
701	F₂	Fluorine diatomic	¹Σ_g	D_∞h
702	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
703	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
704	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
705	ClF⁺	clorine monofluoride cation	²Π	C_∞v
706	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
707	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
708	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
709	BrF	Bromine monofluoride	¹Σ	C_∞v
710	BrF^-	bromine fluoride anion	²Σ	C_∞v
711	BrF⁺	bromine fluoride cation	²Π	C_∞v
712	BrCl^-	bromine chloride anion	²Σ	C_∞v
713	BrCl⁺	bromine chloride cation	²Π	C_∞v
714	Br₂	Bromine diatomic	¹Σ_g	D_∞h
715	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
716	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
717	HCF	Fluoromethylene	¹A^'	C_s
718	HCCl	Chloromethylene	¹A^'	C_s
719	HCCl	Chloromethylene	³A^"	C_s
720	CHBr	bromomethylene	¹A^'	C_s
721	CHBr	bromomethylene	³A^"	C_s
722	HOF	Hypofluorous acid	¹A^'	C_s
723	DOCl	Hypochlorous acid-d	¹A^'	C_s
724	HOCl	hypochlorous acid	¹A^'	C_s
725	HOBr	Hypobromous acid	¹A^'	C_s
726	HOBr⁺	Hypobromous acid cation	²A^"	C_s
727	F₂H⁺	Fluorine, protonated	¹A^'	C_s
728	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
729	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
730	CH₂Br	bromomethyl radical	²A^'	C_s
731	CH₂F	fluoromethyl radical	²A	C_s
732	CH₂Cl	chloromethyl radical	²A^'	C_s
733	CH₂Cl	chloromethyl radical	²B₁	C_2v
734	NH₂F	monofluoroamine	¹A^'	C_s
735	CD₃F	methylfluoride-d3	¹A₁	C_3v
736	CH₃F	Methyl fluoride	¹A₁	C_3v
737	CD₃Cl	methyl chloride d3	¹A₁	C_3v
738	CH₃Cl	Methyl chloride	¹A₁	C_3v
739	SiH₃F	monofluorosilane	¹A₁	C_3v
740	SiH₃Cl	chlorosilane	¹A₁	C₁
741	CH₃Br	methyl bromide	¹A₁	C_3v
742	SiH₃Br	bromosilane	¹A₁	C_3v
743	Ne₂	Neon diatomic	¹Σ_g	D_∞h
744	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
745	Ar₂	Argon diatomic	¹S_g	D_∞h
746	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
747	Li₃	Lithium trimer	²B₂	C_2v
748	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
749	C₃	carbon trimer	¹Σ_g	D_∞h
750	C₃	carbon trimer	¹A₁	C_2v
751	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
752	C₃H₃	cyclopropenyl radical	²A^'	C_s
753	C₃H₃	Propargyl radical	²B₁	C_s
754	C₃H₃^-	Propargyl anion	¹A^'	C_s
755	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
756	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
757	CH₂CCH₂	allene	¹A₁	D_2d
758	CH₃CCH	propyne	¹A^'	C_3v
759	C₃H₅	Allyl radical	²A₂	C_2v
760	C₃H₅⁺	Allyl cation	¹A₁	C_2v
761	CH₃CHCH	1-propenyl radical	²A^'	C_s
762	C₃H₇	n-Propyl radical	²A^"	C₁
763	C₃H₇⁺	cyclopropane, protonated
764	CH₃CHCH₃	Isopropyl radical	²A	C₂
765	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
766	C₃H₈	Propane	¹A₁	C_2v
767	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
768	LiCN	lithium cyanide	¹Σ	C*V LiCN
769	LiCN	lithium cyanide	¹A^'	C_s
770	LiCN	lithium cyanide	¹Σ	C*V LiNC
771	NaCN	Sodium Cyanide	¹Σ	C_∞v
772	NaCN	Sodium Cyanide	¹A	C_s
773	NaCN	Sodium Cyanide	¹Σ	C_∞v
774	ZnCN	Zinc monocyanide	²Σ	C_∞v
775	ZnNC	Zinc isocyanide	²Σ	C_∞v
776	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
777	NCN	Cyanoimidogen	³Σ_g	D_∞h
778	NCN	Cyanoimidogen	¹Σ_g	D_∞h
779	N₃	azide radical	²Π_g	D_∞h
780	N₃⁺	azide cation	³Σ_g	D_∞h
781	N₃⁺	azide cation	³Σ	C_∞v
782	HCCN	cyanomethylene	³A^"	C_s
783	HCCN	cyanomethylene	³Σ	C_∞v
784	HCCN	cyanomethylene
785	HN₃	hydrogen azide	¹A^'	C_s
786	HNCNH	diiminomethane	¹A	C₂
787	NH₂CN	cyanamide	¹A^'	C_s
788	NH₂CN	cyanamide	¹A₁	C_2v
789	CH₃CN	Acetonitrile	¹A₁	C_3v
790	CH₃NC	methyl isocyanide	¹A₁	C_3v
791	CHNCH₂	2H-Azirine
792	CHNHCH	1H-Azirine
793	H₂CCNH	Ethenimine
794	H₂CNCH	methyleneaminomethylene
795	HCCNH₂	Ethynamine
796	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
797	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
798	CH₂CHNH	vinylazine	²A^"	CS cis
799	CH₂CHNH	vinylazine	²A^"	CS trans
800	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
801	CH₂CHNH₂	aminoethene	¹A	C₁
802	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
803	CH₃CHNH	ethanimine	¹A^'	CS NH up
804	CH₃CHNH	ethanimine	¹A^'	CS NH down
805	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
806	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
807	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
808	CH₃CH₂NH₂	Ethylamine
809	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
810	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
811	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
812	Li₂O	dilithium oxide	¹Σ_g	D_∞h
813	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
814	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
815	Li₂S	dilithium sulfide	¹A₁	C_2v
816	Na₂O	disodium monoxide	¹Σ_g	Linear
817	Na₂O	disodium monoxide	¹A₁	C_2v
818	CCO	Dicarbon monoxide	³Σ	C_∞v
819	CCO	Dicarbon monoxide	¹Π	C_∞v
820	CNO^-	fulminate	¹Σ	C_∞v
821	NCO	isocyanato radical	²Π	C_∞v
822	NCO^-	cyanate	¹Σ	C_∞v
823	SCN	thiocyanato radical	²Π	C_∞v
824	SCN^-	thiocyanide anion	¹Σ	C_∞v
825	BO₂	Boron dioxide	²A^'	D_∞h
826	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
827	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
828	N₂O	Nitrous oxide	¹Σ	C_∞v
829	N₂O^-	Nitrous oxide anion	²A^'	C_s
830	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
831	NNS	Nitrogen sulfide	¹Σ	C_∞v
832	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
833	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
834	OCS	Carbonyl sulfide	¹Σ	C_∞v
835	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
836	SiO₂	silicon dioxide	¹Σ_g	D_∞h
837	CS₂^-	Carbon disulfide anion	²A₁	C_2v
838	TiO₂	Titanium dioxide	¹A₁	C_2v
839	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
840	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
841	OCSe	Carbonyl selenide	¹Σ	C_∞v
842	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
843	CSe₂	Carbon diselenide	¹A₁	D_∞h
844	NO₂	Nitrogen dioxide	²A₁	C_2v
845	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
846	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
847	PO₂	Phosphorus dioxide	²A₁	C_2v
848	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
849	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
850	AsO₂	Aresenic dioxide	²A₁	C_2v
851	O₃	Ozone	¹A₁	C_s
852	O₃^-	Ozone anion	²B₁	C_2v
853	O₃⁺	Ozone cation	²A₁	C_2v
854	SO₂	Sulfur dioxide	¹A₁	C_2v
855	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
856	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
857	SSO	Disulfur monoxide	¹A^'	C_s
858	S₃	Sulfur trimer	¹A₁	C_2v
859	S₃^-	Sulfur trimer anion	²B₁	C_2v
860	S₃⁺	Sulfur trimer cation	²B₂	C_2v
861	SeO₂	Selenium dioxide	¹A₁	C_2v
862	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
863	HCCO	ketenyl radical	²Π	C_∞v
864	HCCO	ketenyl radical	²A^"	C_s
865	HCNO	fulminic acid	¹Σ	C_∞v
866	HCNO	fulminic acid	¹A^'	C_s
867	HOCN	cyanic acid	¹A^'	C_s
868	HCO₂^-	formate anion	¹A₁	C_2v
869	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
870	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
871	HCOO	formate neutral radical	²A^'	C_s
872	HOCO	Hydrocarboxyl radical	¹A^'	cis
873	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
874	HNO₂	Nitrous acid	¹A^'	C_s
875	HNO₂⁺	nitrous acid cation	²A^'	C_s
876	O₃H⁺	protonated ozone	¹A^'	C_s
877	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
878	CH₂CO	Ketene	¹A₁	C_2v
879	CH₂CO⁺	Ketene cation	²B₁	C_2v
880	HCCOH	ethynol	¹A^'	C_s
881	Be(OH)₂	Beryllium hydroxide
882	Be(OH)₂	Beryllium hydroxide
883	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
884	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
885	NH₂NO	Nitrosamide	¹A	C₁
886	H₂COO	Dioxymethyl radical	²A^'	C_s
887	H₂COO⁺	dioxymethyl cation	²A^'	C_s
888	HCOOH	Formic acid	¹A^'	C_s
889	HCOOH	Formic acid
890	H₂O₃	Hydrogen trioxide	¹A	C₂
891	HSSSH	trisulfane	¹A	C₂
892	HSSSH	trisulfane	¹A^'	C_s
893	NaOCH₃	Sodium methoxide	¹A₁	C_3v
894	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
895	BH₃CO	Borane carbonyl	¹A₁	C_3v
896	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
897	CH₂CHO	Vinyloxy radical	²A^"	C_s
898	CH₂COH⁺	ketene, protonated
899	CH₃CO	Acetyl radical	²A^'	C_s
900	CH₃CO⁺	acetyl cation	¹A₁	C_3v
901	CH₂NOH	formaldoxime	¹A^'	C_s
902	CH₃NO	nitrosomethane	¹A^'	C_s
903	CHONH₂	formamide	¹A^'	Planar
904	CHONH₂	formamide	¹A	Non-Planar
905	CNOH₃	1,2-oxaziridine	¹A	C₁
906	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
907	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
908	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
909	CH₂OOH	CH2OOH radical	²A	C₁
910	CH₃OO	methylperoxy radical	²A^"	C_s
911	CH₃OO^-	methylperoxy anion	¹A^'	C_s
912	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
913	CH₂CHOH	ethenol	¹A^'	C_s
914	CH₃CHO	Acetaldehyde	¹A^'	C_s
915	C₂H₄S	Thiirane	¹A₁	C_2v
916	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
917	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
918	CH₂(OH)₂	methanediol	¹A	C₂
919	CH₃OOH	Methyl peroxide	¹A	C₁
920	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
921	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
922	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
923	CH₃CH₂O	Ethoxy radical	²A^'	C_s
924	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
925	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
926	CH₃OCH₂	methoxymethyl radical	²A	C₁
927	CH₃CH₂SH	ethanethiol	¹A^'	C_s
928	CH₃CH₂SH	ethanethiol	¹A	C₁
929	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
930	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
931	CuF₂	Copper difluoride	²Π_g	D_∞h
932	CNF	iso cyanogen fluoride	¹Σ	C_∞v
933	FCN	Cyanogen fluoride	¹Σ	C_∞v
934	ClCN	chlorocyanogen	¹Σ	C_∞v
935	BrCN	Cyanogen bromide	¹Σ	C_∞v
936	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
937	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
938	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
939	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
940	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
941	FCO	Carbonyl fluoride	²A^'	C_s
942	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
943	ClCO	carbonyl monochloride	²A^'	C_s
944	BF₂	Boron difluoride radical	²A₁	C_2v
945	FNO	Nitrosyl fluoride	¹A^'	C_s
946	ClNO	Nitrosyl chloride	¹A^'	C_s
947	FNS	Thionitrosyl fluoride	¹A^'	C_s
948	FSN	Thiazyl fluoride	¹A^'	C_s
949	BrNO	Nitrosyl bromide	¹A^'	C_s
950	CF₂	Difluoromethylene	¹A₁	D_∞h
951	CF₂	Difluoromethylene	³B₁	C_2v
952	CF₂^-	Difluoromethylene anion	²B₁	C_2v
953	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
954	CFCl	chlorofluoromethylene	¹A^'	C_s
955	SiF₂	Silicon difluoride	¹A₁	C_2v
956	SiF₂	Silicon difluoride	³B₁	C_2v
957	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
958	CCl₂	dichloromethylene	¹A₁	C_2v
959	CCl₂^-	dichloromethylene anion	²B₁	C_2v
960	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
961	SiCl₂	Dichlorosilylene	¹A₁	C_2v
962	GeF₂	Germanium difluoride	¹A₁	C_2v
963	GeCl₂	Germanium dichloride	¹A₁	C_2v
964	CBr₂	dibromomethylene	¹A₁	C_2v
965	CBr₂	dibromomethylene	³B₁	C_2v
966	ClOO	chloroperoxy radical	²A^"	C_s
967	ClOO⁺	chloroperoxy cation	¹A^'	C_s
968	OClO	Chlorine dioxide	²B₁	D_∞h
969	OClO^-	Chlorine dioxide anion	¹A^'	C_s
970	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
971	ClSO	Sulfur chloride oxide	²A^"	C_s
972	ClS₂	Sulfur chloride	²A^"	C_s
973	OBrO	Bromine dioxide radical	²B₁	C_2v
974	NF₂	Difluoroamino radical	²B₁	C_2v
975	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
976	FClO	chlorosyl fluoride	¹A^'	C_s
977	F₂O	Difluorine monoxide	¹A₁	C_2v
978	ClOF	Chlorine hypofluorite	¹A^'	C_s
979	SF₂	sulfur difluoride	¹A₁	C_2v
980	SF₂^-	sulfur difluoride anion	²A^'	C_s
981	SF₂^-	sulfur difluoride anion	²Π	D_∞h
982	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
983	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
984	SCl₂	Sulfur dichloride	¹A₁	C_2v
985	BrOCl	Bromine hypochlorite	¹A^'	C_s
986	BrOBr	Bromine oxide	¹A₁	C_2v
987	F₃^-	trifluoride anion	¹Σ_g	D_∞h
988	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
989	HCCF	Fluoroacetylene	¹Σ	C_∞v
990	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
991	HCCCl	Chloroacetylene	¹Σ	C_∞v
992	HCCBr	bromoacetylene	¹Σ	C_∞v
993	HFCO	formyl fluoride	¹A^'	C_s
994	HFCO⁺	formyl fluoride cation	²A^'	C_s
995	COHCl	Formyl chloride	¹A^'	C_s
996	COHBr	Formyl bromide	¹A^'	C_s
997	BHF₂	Difluoroborane	¹A₁	C_2v
998	BHCl₂	Borane, dichloro-	¹A₁	C_2v
999	CHCl₂	dichloromethyl radical	²B₁	C_2v
1000	CHCl₂	dichloromethyl radical	²A^'	C_s
1001	CHF₂	difluoromethyl radical	²A	C_s
1002	HOClO	Chlorous acid	¹A	C₁
1003	CH₂FCl	fluorochloromethane	¹A^'	C_s
1004	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1005	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1006	CH₂Br₂	dibromomethane	¹A₁	C_2v
1007	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1008	C₂H₃Br	vinyl bromide	¹A^'	C_s
1009	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1010	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1011	CHClCH₃	1-chloroethyl radical	²A	C₁
1012	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1013	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1014	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1015	C₄	Carbon tetramer	³Σ_g	D_∞h
1016	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1017	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1018	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1019	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1020	C₄H₄	cyclobutadiene	¹A_g	D_2h
1021	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1022	C₄H₆	1-Methylcyclopropene	¹A	C₁
1023	C₄H₆	Cyclobutene	¹A₁	C_2v
1024	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1025	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1026	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1027	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1028	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1029	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1030	C₄H₈	methylcyclopropane	¹A^'	C_s
1031	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1032	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1033	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1034	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1035	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1036	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1037	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1038	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1039	Li₃N	trilithium nitride	¹A^'	D_3h
1040	Li₃N	trilithium nitride	¹A₁	C_3v
1041	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1042	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1043	P₄	Phosphorus tetramer	¹A₁	T_d
1044	As₄	Arsenic tetramer	¹A₁	T_d
1045	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1046	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1047	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1048	CH₃N₃	methyl azide	¹A^'	C_s
1049	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1050	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1051	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1052	CH₅N₃	Guanidine	¹A	C₁
1053	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1054	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1055	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1056	CH₆N₃⁺	guanidinium	¹A₁	D₃
1057	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1058	CH₇N₃	triaminomethane
1059	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1060	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1061	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1062	(CH₃)₃NH⁺	protonated trimethyl amine
1063	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1064	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1065	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1066	ONNO	NO dimer	¹A₁	cis C2V
1067	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1068	CO₃^--	carbonate	¹A₁^'	D_3h
1069	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1070	NO₃^-	nitrate anion	¹A₁^'	D_3h
1071	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1072	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1073	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1074	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1075	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1076	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1077	SeO₃	selenium trioxide	¹A₁^'	D_3h
1078	HNO₃	Nitric acid	¹A^'	C_s
1079	HSO₃	Hydroxysulfonyl radical	²A	C₁
1080	NH₂NO₂	nitramide	¹A^'	C_s
1081	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1082	H₂CO₃	Carbonic acid	¹A₁	C_2v
1083	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1084	H₂SO₃	Sulfurous acid	¹A^'	C_s
1085	CH₃ONO	Methyl nitrite	¹A^'	C₁
1086	NH₂COOH	Carbamic acid	¹A^'	C_s
1087	NH₂COOH	Carbamic acid	¹A	C₁
1088	H₃BO₃	Boric acid	¹A^'	C_3h
1089	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1090	C₃H₄O	allenol	¹A^'	C_s
1091	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1092	C₃H₄O	Methylketene	¹A^'	C_s
1093	NH₂CONH₂	Urea	¹A	C₂
1094	NH₂CONH₂	Urea	¹A^'	C_s
1095	NH₂CONH₂	Urea	¹A₁	C_2v
1096	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1097	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1098	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1099	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1100	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1101	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1102	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1103	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1104	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1105	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1106	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1107	C₃H₅OH	Cyclopropanol	¹A	C₁
1108	C₃H₆O	2-Propen-1-ol	¹A	C₁
1109	C₃H₆O	Acetone enol	¹A^'	C_s
1110	C₃H₆O	Oxetane	¹A₁	C_2v
1111	C₃H₆O	Oxetane	¹A^'	C_s
1112	CH₃COCH₃^-	acetone anion	²A^'	C_s
1113	C₃H₆S	Thiirane, methyl-	¹A	C₁
1114	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1115	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1116	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1117	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1118	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1119	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1120	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1121	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1122	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1123	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1124	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1125	FNO₂	Nitryl fluoride	¹A₁	C_2v
1126	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1127	ClNO₂	Nitryl chloride	¹A₁	C_2v
1128	ClONO	chlorine nitrite	¹A^'	CS cis
1129	BrONO	Bromine nitrite	¹A^'	CS trans
1130	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1131	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1132	Cl₂CS	Thiophosgene	¹A₁	C_2v
1133	COBr₂	Carbonic dibromide	¹A₁	C_2v
1134	BF₃	Borane, trifluoro-	¹A^'	D_3h
1135	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1136	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1137	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1138	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1139	BF₃⁺	boron trifluoride cation
1140	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1141	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1142	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1143	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1144	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1145	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1146	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1147	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1148	BBr₃	Boron tribromide	¹A₁^'	D_3h
1149	ClO₃^-	chlorate anion	¹A₁	C_3v
1150	CF₃	Trifluoromethyl radical	²A₁	C_3v
1151	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1152	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1153	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1154	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1155	CCl₃	Trichloromethyl radical	²A₁	C₃
1156	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1157	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1158	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1159	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1160	FOOF	Perfluoroperoxide	¹A	C₂
1161	ClO₂F	Chloryl fluoride	¹A^'	C_s
1162	F₂SO	Thionyl Fluoride	¹A^'	C_s
1163	ClOOCl	Dichlorine dioxide	¹A	C₂
1164	FSSF	Difluorodisulfane	¹A	C₂
1165	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1166	SOCl₂	thionyl chloride	¹A^'	C_s
1167	SeOCl₂	selenium oxychloride	¹A^'	C_s
1168	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1169	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1170	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1171	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1172	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1173	NCl₃	nitrogen trichloride	¹A₁	C_3v
1174	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1175	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1176	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1177	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1178	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1179	ClSSCl	Disulfur dichloride	¹A	C₂
1180	SF₃	Sulfur trifluoride	²A^'	C_s
1181	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1182	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1183	BrF₃	Bromine trifluoride	¹A₁	C_2v
1184	HClO₃	Chloric Acid	¹A^'	C_s
1185	HClO₃	Chloric Acid	¹A	C₁
1186	CDCl₃	trichloromethane-d	¹A₁	C_3v
1187	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1188	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1189	CHFClBr	fluorochlorobromomethane	¹A	C₁
1190	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1191	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1192	AsF₃H⁺	Arsenic trifluoride, protonated
1193	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1194	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1195	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1196	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1197	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1198	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1199	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1200	CH₃COF	Acetyl fluoride	¹A^'	NULL
1201	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1202	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1203	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1204	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1205	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1206	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1207	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1208	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1209	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1210	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1211	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1212	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1213	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1214	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1215	B₅H₉	pentaborane9
1216	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1217	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1218	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1219	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1220	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1221	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1222	C₅H₆	Propellane	¹A₁	D_3h
1223	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1224	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1225	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1226	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1227	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1228	C₅H₈	1,4-Pentadiene	¹A	C₂
1229	C₅H₈	1-pentyne	¹A^'	C_s
1230	C₅H₈	2,3-Pentadiene	¹A	C₁
1231	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1232	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1233	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1234	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1235	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1236	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1237	C₅H₁₀	Cyclopentane	¹A	C₁
1238	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1239	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1240	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1241	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1242	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1243	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1244	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1245	C₄H₄N	pyrrolide radical	²A₂	C_2v
1246	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1247	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1248	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1249	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1250	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1251	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1252	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1253	C₄H₅N	Pyrrole	¹A₁	C_2v
1254	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1255	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1256	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1257	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1258	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1259	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1260	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1261	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1262	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1263	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1264	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1265	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1266	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1267	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1268	PO₄^---	phosphate	¹A₁	T_d
1269	SO₄^--	sulfate	¹A₁	T_d
1270	HOONO₂	peroxy nitric acid	¹A	C₁
1271	HSO₄^-	bisulfate anion	¹A^'	C_s
1272	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1273	CHOCOOH	oxo acetic acid	¹A^'	C_s
1274	H₂SO₄	Sulfuric acid	¹A	C₁
1275	H₂SeO₄	Selenic acid	¹A	C₂
1276	C₃H₃NO	Oxazole	¹A^'	C_s
1277	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1278	H₃PO₄	Phosphoric Acid	¹A	C₃
1279	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1280	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1281	C₃H₄O₂	propanedial	¹A	C₁
1282	C₃H₄O₂	propenalol	¹A^'	C_s
1283	HOCHCCHOH	allenediol	¹A	C₂
1284	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1285	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1286	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1287	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1288	C₄H₆O	cis-2-butenal	¹A	C_s
1289	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1290	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1291	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1292	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1293	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1294	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1295	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1296	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1297	CH₂CHSCHCH₂	Divinyl sulfide
1298	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1299	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1300	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1301	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1302	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1303	C₄H₈O	Cyclobutanol	¹A^'	C₁
1304	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1305	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1306	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1307	C₄H₁₀O	1-Butanol	¹A^'	C_s
1308	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1309	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1310	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1311	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1312	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1313	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1314	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1315	FNO₃	Fluorine nitrate	¹A^'	C_s
1316	ClONO₂	Chlorine nitrate	¹A^'	C_s
1317	BrONO₂	Bromine nitrate	¹A^'	C_s
1318	ClO₄^-	perchlorate anion	¹A₁	T_d
1319	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1320	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1321	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1322	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1323	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1324	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1325	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1326	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1327	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1328	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1329	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1330	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1331	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1332	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1333	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1334	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1335	CBr₄	Carbon tetrabromide	¹A₁	T_d
1336	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1337	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1338	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1339	HClO₄	perchloric acid	¹A	C_s
1340	HSO₃F	Fluorosulfonic acid	¹A	C₁
1341	CF₃OH	trifluoromethanol	¹A^'	C_s
1342	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1343	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1344	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1345	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1346	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1347	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1348	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1349	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1350	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1351	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1352	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1353	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1354	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1355	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1356	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1357	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1358	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1359	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1360	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1361	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1362	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1363	C₆H₄	Benzyne	¹A₁	C_2v
1364	C₆H₅	phenyl	²A₁	C_2v
1365	C₆H₅^-	phenyl anion	¹A₁	C_2v
1366	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1367	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1368	C₆H₆	Benzvalene	¹A₁	C_2v
1369	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1370	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1371	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1372	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1373	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1374	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1375	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1376	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1377	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1378	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1379	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1380	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1381	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1382	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1383	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1384	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1385	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1386	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1387	C₆H₁₀	1-Hexyne	¹A^'	C_s
1388	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1389	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1390	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1391	C₆H₁₀	2-Hexyne	¹A^'	C₁
1392	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1393	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1394	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1395	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1396	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1397	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1398	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1399	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1400	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1401	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1402	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1403	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1404	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1405	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1406	C₆H₁₂	hex-1-ene	¹A^'	C_s
1407	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1408	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1409	CH₃N₅	5-Aminotetrazole	¹A	C₁
1410	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1411	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1412	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1413	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1414	B₃N₃H₆	borazine	¹A₁^'	D_3h
1415	C₆H₆	Fulvene	¹A₁	C_2v
1416	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1417	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1418	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1419	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1420	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1421	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1422	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1423	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1424	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1425	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1426	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1427	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1428	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1429	C₂O₄^--	oxalate anion	¹A₁	D_2d
1430	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1431	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1432	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1433	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1434	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1435	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1436	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1437	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1438	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1439	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1440	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1441	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1442	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1443	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1444	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1445	C₄H₅NS	4-Methylthiazole	¹A	C₁
1446	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1447	C₅H₆O	2H-Pyran
1448	C₅H₆O	2-methylfuran	¹A^'	C_s
1449	C₅H₆O	3-Methylfuran	¹A^'	C_s
1450	C₅H₆O	Pentadienal
1451	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1452	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1453	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1454	C₄H₆O₂	2,3-Butanedione	¹A	C₂
1455	C₄H₆O₂	2,3-Butanedione	¹A_g	C_i
1456	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1457	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1458	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1459	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1460	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1461	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1462	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1463	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1464	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1465	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1466	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1467	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1468	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1469	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1470	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1471	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1472	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1473	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1474	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1475	C₃H₇ONO	Propyl nitrite	¹A	C₁
1476	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1477	C₅H₈O	Cyclopentanone	¹A	C₂
1478	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1479	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1480	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1481	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1482	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1483	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1484	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1485	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1486	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1487	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1488	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1489	C₄H₉NO	Butanamide	¹A	C₁
1490	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1491	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1492	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1493	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1494	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1495	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1496	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1497	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1498	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1499	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1500	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1501	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1502	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1503	C₅H₁₂O	2-Pentanol	¹A	C₁
1504	C₅H₁₂O	3-Pentanol	¹A	C₁
1505	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1506	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1507	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1508	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1509	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1510	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1511	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1512	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1513	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1514	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1515	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1516	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1517	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1518	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1519	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1520	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1521	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1522	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1523	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1524	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1525	SF₅	Sulfur pentafluoride	²A₁	C_4v
1526	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1527	BrF₅	bromine pentafluoride	¹A₁	C_4v
1528	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1529	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1530	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1531	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1532	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1533	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1534	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1535	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1536	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1537	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1538	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1539	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1540	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1541	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1542	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1543	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1544	C₄H₈O₂	Butanoic acid	¹A	C₁
1545	C₆H₅CH₂	benzyl radical	²B₁	C_s
1546	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1547	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1548	C₇H₁₄	cycloheptane	¹A	C₂
1549	C₇H₁₆	2-methylhexane	¹A	C₁
1550	C₇H₁₆	3-methylhexane	¹A	C₁
1551	C₆H₁₅N	triethylamine	¹A	C₃
1552	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1553	C₅H₄O₂	furfural	¹A^'	OCCO cis
1554	C₅H₄O₂	furfural	¹A^'	OCCO trans
1555	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1556	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
1557	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
1558	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
1559	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
1560	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
1561	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
1562	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
1563	C₅H₅NO	4-Pyridinol	¹A^'	C_s
1564	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
1565	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1566	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1567	C₅H₈O₂	Acetylacetone	¹A	C₂
1568	C₇H₁₀	Norbornene
1569	C₆H₁₂O	Oxepane
1570	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1571	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1572	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1573	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1574	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1575	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1576	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1577	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1578	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1579	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1580	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1581	C₈H₆	Calicene	¹A₁	C_2v
1582	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1583	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1584	C₈H₆	Pentalene	¹A_g	C_2h
1585	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1586	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1587	C₈H₁₆	cyclooctane	¹A₁	D_4d
1588	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1589	S₄N₄	Tetrasulfur tetranitride
1590	S₈	Octasulfur	¹A₁	D_4d
1591	C₅H₉NO₂	Proline	¹A	C₁
1592	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1593	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1594	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1595	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1596	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1597	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1598	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1599	C₆H₄Cl₂	1,4-dichlorobenzene
1600	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1601	C₉H₈	Indene	¹A^'	C_s
1602	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1603	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1604	C₉H₂₀	Nonane	¹A₁	C_2v
1605	C(CN)₄	tetracyanomethane	¹A₁	T_d
1606	C₅H₄N₄	purine	¹A	C_s
1607	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1608	CH₃COC₆H₅	acetophenone	¹A	C₁
1609	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1610	C₃F₆	hexafluoropropene
1611	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1612	C₈H₁₈O	1-Octanol
1613	C₁₀H₈	Azulene	¹A₁	C_2v
1614	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1615	C₁₀H₂₂	Decane	¹A_G	C_2h
1616	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1617	C₄F₆	perfluorobutadiene	¹A	C₂
1618	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1619	C₁₂H₈	biphenylene	¹A_g	D_2h
1620	C₁₂H₁₀	Heptalene	¹A	C₂
1621	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1622	S₂F₁₀	disulphur decafluoride
1623	C₁₄H₁₄	Bibenzyl	¹A	C₂
1624	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1625	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1626	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1627	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1628	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1629	C₆₀	Buckminsterfullerene	¹A_G	I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	K	Potassium atom	k
5	K^-	Potassium atom anion	k-
6	K⁺	Potassium atom cation	k+
7	Cu	Copper atom	cu
8	Cu^-	Copper atom anion	cu-
9	Cu⁺	Copper atom cation	cu+
10	NaH^-	sodium hydride anion	nah-
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	Ca	Calcium atom	ca
15	Ca^-	Calcium atom anion	ca-
16	Ca⁺	Calcium atom cation	ca+
17	Zn	Zinc atom	zn
18	Zn^-	Zinc atom anion	zn-
19	Zn⁺	Zinc atom cation	zn+
20	ZnH	Zinc monohydride	znh
21	ZnH⁺	Zinc, protonated	znh+
22	CaH₂	Calcium Hydride	cah2
23	ZnH₂	Zinc hydride	znh2
24	BH⁺	boron monohydride cation	bh+
25	Ti	Titanium atom	ti
26	Ti^-	Titanium atom anion	ti-
27	Ti⁺	Titanium atom cation	ti+
28	Sn	Tin atom	sn
29	Sn⁺	Tin cation	sn+
30	CH₂^-	methylene anion	ch2-
31	CH₄	Methane	ch4
32	CH₄⁺	Methane cation	ch4+
33	SiH₂D₂	silane-d2	sih2d2
34	SiH₄⁺	Silane cation	sih4+
35	SnH₄	Stannane	snh4
36	SiH₅⁺	Silane, protonated	sih5+
37	As	Arsenic atomic	as
38	Sb	Antimony atom	sb
39	SbH	Antimony monohydride	sbh
40	AsH₃⁺	Arsine cation	ash3+
41	SbH₃	Stibine	sbh3
42	AsH₄⁺	Arsonium	ash4+
43	NH₄	Ammonium radical	nh4
44	PH₄	Phosphoranyl radical	ph4
45	Cr	Chromium atom	cr
46	Te	Tellurium atom	te
47	Te⁺	Tellurium atom cation	te+
48	TeH	Telluryl radical	teh
49	H₂O^-	water anion	h2o-
50	H₂O⁺	water cation	h2o+
51	H₂Te	Hydrogen Telluride	h2te
52	Mn	Manganese atom	mn
53	I	Iodine atom	iodine
54	I^-	Iodine atom anion	iodine-
55	I⁺	Iodine atom cation	iodine+
56	HI	Hydrogen iodide	hi
57	HI⁺	Hydrogen iodide cation	hi+
58	H₂I⁺	Iodonium	h2i+
59	Fe	Iron atom	fe
60	Xe	Xenon atom	xe
61	HeLi⁺	Helium Lithium cation	heli+
62	XeH⁺	Xenon, protonated	xeh+
63	Co	Cobalt atom	cobalt
64	Ni	Nickel atom	ni
65	Li₂⁺	lithium diatomic cation	li2+
66	LiK	Lithium Potassium	lik
67	NaK	Sodium Potassium	nak
68	NaK⁺	Sodium Potassium diatomic cation	nak+
69	K₂	Potassium diatomic	k2
70	Cu₂	Copper diatomic	cu2
71	LiAl	Lithium Aluminum	lial
72	B₂^-	Boron diatomic anion	b2-
73	HBBH	Diborane(2)	hbbh
74	B₂H₆⁺	Diborane cation	b2h6
75	CaC	Calcium monocarbide	cac
76	SiGe	Silicon Germanium	sige
77	ZnCH₂	Zinc methylene	znch2
78	C₂H₂	Acetylene	c2h2
79	H₂CC^-	vinylidene anion	h2cc-
80	HCCH^-	acetylene anion	c2h2-
81	Si₂H₂	disilyne	si2h2
82	CuCH₃	monomethyl copper	cuch3
83	ZnCH₃	Zinc monomethyl	znch3
84	C₂H₄	Ethylene	c2h4
85	Si₂H₄	Disilene	si2h4
86	LiP	Lithium monophosphide	lip
87	MgN	Magnesium Nitride	mgn
88	BN^-	boron nitride anion	bn-
89	BN⁺	boron nitride cation	bn+
90	TiN	Titanium mononitride	tin
91	SbN	Antimony nitride	sbn
92	HCN^-	Hydrogen cyanide anion	hcn-
93	HNC⁺	hydrogen isocyanide cation	hnc+
94	HCP⁺	Phosphaethyne cation	hcp+
95	LiNH₂	lithium amide	linh2
96	H₂NN	Isodiazene	h2nn
97	CH₂NH⁺	Methanimine cation	ch2nh+
98	CHNH₂	aminomethylene	chnh2
99	CHNH₂⁺	Aminocarbene cation	chnh2+
100	BH₂NH₂	Boranamine	bh2nh2
101	N₂H₄	Hydrazine	n2h4
102	CH₃NH₂	methyl amine	ch3nh2
103	SiH₃NH₂	Silane, amino	sih3nh2
104	BH₃PH₃	borane phosphine	bh3ph3
105	N₂H₇⁺	ammonia ammonium dimer	n2h7+
106	KO	Potassium monoxide	ko
107	KO⁺	Potassium monoxide cation	ko+
108	CuO	Copper Monoxide	cuo
109	LiSe	Lithium monoselenide	lise
110	CaO	Calcium monoxide	cao
111	ZnO	zinc monoxide	zno
112	GaS	Gallium monosulfide	gas
113	BO⁺	boron monoxide cation	bo+
114	SiSe	Silicon Monoselenide	sise
115	SiSe⁺	Silicon Monoselenide cation	sise+
116	GeSe	Germanium monoselenide	gese
117	O₂^--	dioxygen dianion	o2--
118	SeO⁺	selenium monoxide cation	seo+
119	TeO	Tellurium monoxide	teo
120	Te₂	Tellurium diatomic	te2
121	KOH	Potassium hydroxide	koh
122	CaOH	Calcium monohydroxide	caoh
123	COH	Hydroxymethylidyne	coh
124	HNO^-	Nitrosyl hydride anion	hno-
125	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
126	SOH	Sulfur Hydroxide	soh
127	SOH⁺	Sulfur Monoxide, protonated	soh+
128	H₂CSe	Selenoformaldehyde	h2cse
129	H₂OO	water oxide	h2oo
130	HOSH	hydrogen thioperoxide	hosh
131	H₂Se₂	hydrogen diselenide	h2se2
132	NH₂OH⁺	Hydroxylamine cation	nh2oh+
133	NH₂SH	Thiohydroxylamine	nh2sh
134	NH₃S	sulfidoazane	nh3s
135	SiH₃OH	silanol	sih3oh
136	CH₃SeH	Methane selenol	ch3seh
137	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
138	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
139	H₂ONH₃	Water Ammonia Dimer	h2onh3
140	KF	Potassium Fluoride	kf
141	KCl	Potassium Chloride	kcl
142	CuF	Copper monofluoride	cuf
143	CuCl	Copper monochloride	cucl
144	NaBr⁺	sodium bromide cation	nabr+
145	KBr	Potassium Bromide	kbr
146	LiI	Lithium Iodide	lii
147	NaI	Sodium Iodide	nai
148	KI	Potassium Iodide	ki
149	CaF	Calcium monofluoride	caf
150	CaCl	calcium monochloride	cacl
151	ZnF^-	Zinc monofluoride anion	znf-
152	ZnF⁺	Zinc monofluoride cation	znf+
153	ZnCl	Zinc monochloride	zncl
154	CaBr	Calcium monobromide	cabr
155	BF^-	Boron monofluoride anion	bf-
156	BF⁺	Boron monofluoride cation	bf+
157	AlBr	Aluminum monobromide	albr
158	AlI	Aluminum monoiodide	ali
159	GaBr	Gallium monobromide	gabr
160	CF⁺	carbon monofluoride cation	cf+
161	GeF	Germanium monofluoride	gef
162	GeCl⁺	Germanium monochloride cation	gecl+
163	SiBr⁺	Silicon monobromide cation	sibr+
164	NF^-	nitrogen monofluorine anion	nf-
165	NF⁺	nitrogen monofluoirde cation	nf+
166	PBr	Phosphorus monobromide	pbr
167	SbF	Antimony monofluoride	sbf
168	SbCl	Antimony monochloride	sbcl
169	FO^-	flourine oxide anion	fo-
170	FO⁺	fluorine monoxide cation	fo+
171	BrO⁺	Bromine monoxide cation	bro+
172	SBr	Sulfur monobromide radical	sbr
173	SBr⁺	Sulfur monobromide cation	sbr+
174	IO	Iodine monoxide	io
175	SeBr	Selenium monobromide	sebr
176	ClF^-	clorine monofluoride anion	clf-
177	IF	Iodine monofluoride	if
178	ICl	Iodine monochloride	icl
179	IBr	Iodine monobromide	ibr
180	I₂	Iodine diatomic	i2
181	I₂⁺	Iodine diatomic cation	i2+
182	HSiF	fluorosilylene	hsif
183	HSiCl	Chlorosilylene	hsicl
184	HSiBr	monobromosilylene	hsibr
185	HOCl⁺	hypochlorous acid cation	hocl+
186	HOI	Hypoiodous acid	hoi
187	FHF	Hydrogen difluoride	fhf
188	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
189	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
190	CH₂F⁺	fluoromethyl cation	ch2f+
191	CH₂Cl⁺	chloromethyl cation	ch2cl+
192	NH₂Cl	chloramine	nh2cl
193	H₂F₂	Hydrogen fluoride dimer	h2f2
194	CH₃F⁺	methyl fluoride cation	ch3f+
195	CH₃Cl⁺	Methyl chloride cation	ch3cl+
196	GeH₃F	monofluorogermane	geh3f
197	GeH₃Cl	monochlorogermane	geh3cl
198	CH₃I	methyl iodide	ch3i
199	SiH₃I	Silyl Iodide	sih3i
200	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
201	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
202	NH₄Cl	Ammonium chloride	nh4cl
203	LiNe⁺	Lithium Neon cation	line+
204	SiC₂	Silicon dicarbide	sic2
205	C₃H₄	cyclopropene	cprop
206	Zn(CH₃)₂	dimethyl zinc	dmz
207	C₃H₆	Cyclopropane	c3h6
208	CH₂CHCH₃	Propene	propene
209	Si₃H₈	trisilane	si3h8
210	KCN	Potassium cyanide	kcn
211	CuCN	Copper cyanide	cucn
212	AlCN	Aluminum monocyanide	alcn
213	AlNC	Aluminum isocyanide	alnc
214	CNN	Diazocarbene	cnn
215	N₃^-	azide anion	n3-
216	HCNN	diazomethyl radical	hcnn
217	HN₃⁺	Hydrazoic acid cation	hn3+
218	CH₂N₂	diazirine	ch2n2
219	CH₂NN	diazomethane	ch2nn
220	HNNNH⁺	1,2-Triazadienium	n2h3+
221	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
222	CH₃CN^-	acetonitrile anion	ch3cn-
223	CH₃CN⁺	Acetonitrile cation	ch3cn+
224	HCNCH₂⁺	2H-Azirine cation	hcnch2+
225	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
226	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
227	NHCHNH₂	aminomethanimine	cn2h4
228	C₂H₅N	Aziridine	c2h5n
229	NH₂BHNH₂	diaminoborane	nh2bhnh2
230	CH₃NHCH₃	Dimethylamine	ch3nhch3
231	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
232	Na₂S	Sodium sulfide	na2s
233	LiO₂	Lithium dioxide	lio2
234	NaO₂	Sodium superoxide	nao2
235	CO₂	Carbon dioxide	co2
236	CO₂^-	Carbon dioxide anion	co2-
237	CS₂	Carbon disulfide	cs2
238	CS₂⁺	Carbon disulfide cation	cs2+
239	SCSe	Carbon sulfide selenide	scse
240	SCTe	Carbon sulfide Telluride	scte
241	NSO	sulfinyl amidogen	NSO
242	SNO	Nitrogen oxide sulfide	sno
243	TeO₂	Tellurium Dioxide	teo2
244	CS₂H⁺	Carbon disulfide, protonated	cs2h+
245	HNCO	Isocyanic acid	hnco
246	HNCS	Isothiocyanic acid	hncs
247	HSCN	thiocyanic acid	hscn
248	HNNO	nitrosoazane	hnno
249	C₂H₂O	Oxirene	oxirene
250	CH₂CS	Thioketene	ch2cs
251	CH₂O₂	Dioxirane	diox
252	CH₃CO^-	Acetyl anion	ch3co-
253	CHSNH₂	thioformamide	chsnh2
254	NHCHSH	Methanimidothioic acid	nhchsh
255	C₂H₄O	Ethylene oxide	c2h4o
256	C₂H₄O⁺	ethylene oxide cation	c2h4o+
257	CH₃CHO⁺	acetaldehyde cation	ch3cho+
258	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
259	CH₂CHSH	Ethenethiol	ch2chsh
260	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
261	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
262	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
263	HSCH₂SH	Methanedithiol	ch4s2
264	H₂OH₂CO	water formaldehyde dimer	h2oh2co
265	NH₂CH₂OH	aminomethanol	nh2ch2oh
266	CH₃CH₂OH	Ethanol	etoh
267	CH₃OCH₃	Dimethyl ether	meome
268	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
269	CH₃OHH₂O	methanol water dimer	ch3ohh2o
270	H₂OCH₃OH	water methanol dimer	h2och3oh
271	ZnF₂	Zinc difluoride	znf2
272	ICN	Cyanogen iodide	icn
273	FBO	Boron monofluoride monoxide	fbo
274	ZnCl₂	Zinc dichloride	zncl2
275	BeBr₂	Beryllium bromide	bebr2
276	CaBr₂	Calcium dibromide	cabr2
277	CaF₂	Calcium difluoride	caf2
278	OPCl	Phosphorus oxychloride	opcl
279	INO	Nitrosyl iodide	ino
280	FOO	Dioxygen monofluoride radical	foo
281	FOO⁺	Fluorine dioxide cation	foo+
282	BrOO	Bromine dioxide	broo
283	PF₂	Phosphorus difluoride	pf2
284	PF₂⁺	Phosphorus difluoride cation	pf2+
285	SeF₂	Selenium difluoride	sef2
286	SeCl₂	Selenium Dichloride	secl2
287	SBr₂	Sulfur dibromide	sbr2
288	SeBr₂	Selenium dibromide	sebr2
289	Br₃^-	tribromide anion	br3-
290	I₃^-	triiodide	i3-
291	SFCl	Sulfur chloride fluoride	sfcl
292	CHF₂⁺	difluoromethyl cation	chf2+
293	CHFCl	Chlorofluoromethyl radical	chfcl
294	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
295	CHCl₂⁺	dichloromethyl cation	chcl2+
296	CHBr₂	dibromomethyl radical	chbr2
297	NHF₂	difluoramine	nhf2
298	NHCl₂	dichloroamine	nhcl2
299	CH₂F₂	Methane, difluoro-	ch2f2
300	SiH₂F₂	difluorosilane	sih2f2
301	CH₂Cl₂	Methylene chloride	ch2cl2
302	CH₂FI	fluoroiodomethane	ch2fi
303	CH₂ClI	chloroiodomethane	ch2cli
304	CH₂BrI	bromoiodomethane	ch2bri
305	CH₂I₂	Diiodomethane	ch2i2
306	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
307	CH₂CHF	Ethene, fluoro-	ch2chf
308	CH₂CHF⁺	fluoroethene cation	ch2chf+
309	C₂H₃Cl	Ethene, chloro-	ch2chcl
310	C₂H₃I	Vinyl iodide	c2h3i
311	CH₂FOH	fluoromethanol	ch2foh
312	C₂H₅F	fluoroethane	c2h5f
313	CH₃CH₂Cl	Ethyl chloride	c2h5cl
314	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
315	C₂H₅I	Ethyl iodide	c2h5i
316	XeF₂	Xenon difluoride	xef2
317	C₄H₄	Tetrahedrane	c4h4
318	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
319	B(CH₃)₃	trimethylborane	bme3
320	Al(CH₃)₃	trimethyl aluminum	tma
321	CH₃CH(CH₃)CH₃	Isobutane	isobutane
322	SiH(CH₃)₃	trimethylsilane	trimsi
323	H₂CNCN	cyanamide, methylene	ch2ncn
324	HNCCNH	Ethenediimine	hnccnh
325	C₃H₃N	acrylonitrile	ch2chcn
326	C₂H₅CN	ethyl cyanide	c2h5cn
327	H₂NCHCHNH₂	diaminoethylene	dae
328	C₃H₇N	Azetidine	azet
329	C₄H₈	cyclobutane	cbutane
330	C₂H₈N₂	Ethylenediamine	ethdiam
331	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
332	N(CH₃)₃	Trimethylamine	trimeam
333	N(SiH₃)₃	trisilylamine	tsa
334	As(CH₃)₃	trimethyl arsine	tmas
335	Li₂O₂	dilithium dioxide	li2o2
336	Na₂O₂	disodium dioxide	na2o2
337	K₂O₂	dipotassium dioxide	k2o2
338	CO₃	Carbon trioxide	co3
339	CS₃^--	Carbonotrithioate	cs3--
340	SO₃^--	Sulfate dianion	so3--
341	S₄	Sulfur tetramer	s4
342	TeO₃	Tellurium trioxide	teo3
343	HCO₃^-	bicarbonate anion	hco3-
344	C₂H₂CO	cyclopropenone	c2h2co
345	C₃H₂O	Propadienal	c3h2o
346	HCCCHO	2-propynal	hcccho
347	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
348	H₂CS₃	thiocarbonic acid	h2cs3
349	C₂H₃NO	Nitrosoethylene	c2h3no
350	CH₃NCO	methylisocyante	ch3nco
351	HOCH₂CN	cyanomethanol	hoch2cn
352	CH₃COO^-	acetate anion	ch3coo-
353	CH₃NO₂	Methane, nitro-	ch3no2
354	H₃AlO₃	Aluminum hydroxide	h3alo3
355	C₃H₄O	2-Propyn-1-ol	c107197
356	CH₂CHCHO	Acrolein	c3h4o
357	NH₂CONH₂⁺	Urea cation	urea+
358	NH₂CSNH₂	Thiourea	thiourea
359	CH₃COOH	Acetic acid	ch3cooh
360	CH₃OCHO	methyl formate	ch3ocho
361	CHOCH₂OH	hydroxy acetaldehyde	haa
362	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
363	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
364	HCOOHH₂O	Formic acid water dimer	hcoohh2o
365	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
366	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
367	CH₃C(OH)=NH	Ethaninidic acid	eia
368	CH₃CONH₂	Acetamide	acetamide
369	CH₃CSNH₂	Ethanethioamide	ch3csnh2
370	C₃H₆O	Propylene oxide	prox
371	CH₃CH₂CHO	Propanal	propanal
372	CH₃COCH₃	Acetone	acetone
373	C₃H₆S	Thietane	thietane
374	C₂H₆O₂	1,2-Ethanediol	ethdiol
375	CH₃SOCH₃	Dimethyl sulfoxide	dmso
376	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
377	C₃H₇OH	1-Propanol	proh
378	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
379	C₃H₇SH	1-Propanethiol	prsh
380	CH₃CHSHCH₃	2-Propanethiol	isoprsh
381	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
382	Li₂F₂	Lithium fluoride dimer	li2f2
383	Na₂F₂	Sodium Fluoride Dimer	na2f2
384	CF₂O	Carbonic difluoride	f2co
385	CF₂O⁺	Carbonic difluoride cation	f2co+
386	COFCl	Carbonic chloride fluoride	cofcl
387	CCl₂O	Phosgene	cl2co
388	BClF₂	Chlorodifluoroborane	bclf2
389	BCl₃⁺	Boron Trichloride cation	bcl3+
390	AlBr₃	Aluminum Bromide	albr3
391	ClO₃	Chlorine trioxide	clo3
392	BrO₃^-	Bromate anion	bro3-
393	CF₂Cl	difluorochloromethyl radical	cf2cl
394	CFCl₂	dichlorofluoromethyl radical	cfcl2
395	CBr₃	tribromomethyl radical	cbr3
396	SSCl₂	Thiothionyl chloride	sscl2
397	SbF₃	Antimony Trifluoride	sbf3
398	SbCl₃	Antimony Trichloride	sbcl3
399	AsBr₃	Arsenic tribromide	asbr3
400	NI₃	Nitrogen triiodide	ni3
401	PI₃	Phosphorus triiodide	pi3
402	IF₃	iodone trifluoride	if3
403	CHF₃	Methane, trifluoro-	chf3
404	CHF₂Cl	difluorochloromethane	chf2cl
405	SiHF₃	trifluorosilane	sihf3
406	CHFCl₂	fluorodichloromethane	chfcl2
407	CHCl₃	Chloroform	chcl3
408	CHF₂I	difluoroiodomethane	chf2i
409	CHBr₂F	dibromofluoromethane	chbr2f
410	CHFClI	fluorochloroiodomethane	chfcli
411	CHCl₂I	dichloroiodomethane	chcl2i
412	CHClBr₂	Methane, dibromochloro-	chclbr2
413	CHBr₃	bromoform	chbr3
414	CHI₃	Iodoform	chi3
415	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
416	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
417	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
418	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
419	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
420	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
421	CH₂ClCHO	chloroacetaldehyde	ch2clcho
422	CH₃COCl	Acetyl Chloride	ch3cocl
423	C₂H₄F₂	1,2-difluoroethane	c2h4f2
424	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
425	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
426	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
427	CH₂CFCH₃	2-fluoropropene	2fpro
428	CH₂CHCH₂F	Allyl Fluoride	allylf
429	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
430	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
431	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
432	CH₃CH₂CH₂Br	n-propyl bromide	prbr
433	CH₃CHBrCH₃	i-propyl bromide	iprbr
434	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
435	C₅H₄	pentatetraene	ptrene
436	C₅H₅^-	cylopentadienyl anion	c5h5-
437	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
438	C₅H₇	1,3-pentadienyl radical	pdyl
439	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
440	C₅H₈	Bicyclo[1.1.1]pentane	bcp
441	C₅H₈	Cyclopentene	c142290
442	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
443	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
444	C₅H₁₂	Butane, 2-methyl-	buta2
445	C₅H₁₂	Pentane	pentane
446	Si(CH₃)₄	tetramethylsilane	tms
447	C₃H₂N₂	Malononitrile	c3h2n2
448	C₂H₃N₃	1H-1,2,4-Triazole	c288880
449	C₃H₄N₂	1H-Pyrazole	1hpyraz
450	C₄H₅N	2H-pyrrole	pyrrole2
451	C₄H₅N	3H-pyrrole	pyrrole3
452	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
453	C₃H₆N₂	3-Aminopropionitrile	c151188
454	C₅H₈	Bicyclo[2.1.0]pentane	c185944
455	C₅H₈	Spiropentane	c157404
456	C₄H₉N	Pyrrolidine	pyrrolidine
457	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
458	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
459	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
460	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
461	B₂O₃	diboron trioxide	b2o3
462	CaCO₃	Calcium Carbonate	caco3
463	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
464	CHOOCHO	diformyl ether	choocho
465	C₃H₃NO	Isoxazole	isox
466	C₃H₃NS	Thiazole	thiazole
467	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
468	C₄H₄O	Furan	furan
469	C₄H₄O⁺	Furan cation	furan+
470	C₄H₄S	Thiophene	furans
471	C₄H₄Se	selenophene	c4h4se
472	C₃H₄O₂	β–Propiolactone	beta
473	C₃H₄O₂	2-Propenoic acid	propenoic2
474	C₂H₄O₃	trioxolane124	triox
475	HOCH₂COOH	Hydroxyacetic acid	hac
476	CH₂CHCONH₂	Acrylamide	c79061
477	CH₅N₃S	Hydrazinecarbothioamide	c79196
478	H₂NCH₂COOH	Glycine	glycine
479	CH₃COOCH₃	methyl acetate	aame
480	HCOOC₂H₅	Ethyl formate	faee
481	C₃H₇NO	dimethylformamide	dmf
482	C₃H₇NO	Propanamide	propanam
483	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
484	C₄H₈O	Furan, tetrahydro-	thf
485	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
486	CH₃COCH₂CH₃	2-Butanone	buta2one
487	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
488	CHOCH₂CH₂CH₃	Butanal	butanal
489	C₃H₈O₂	Methane, dimethoxy-	c109875
490	C₃H₈O₂	Propylene glycol	c57556
491	C₃H₈S₂	1,3-Propanedithiol	c109808
492	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
493	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
494	C₄H₁₀O	Ethoxy ethane	etoet
495	C₄H₁₀O⁺	1-Butanol cation	butanol1+
496	C₂H₅SC₂H₅	Diethyl sulfide	etset
497	C₄H₉SH	1-Butanethiol	bush
498	TiCl₄	Titanium tetrachloride	ticl4
499	CF₄	Carbon tetrafluoride	cf4
500	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
501	CF₂Cl₂	difluorodichloromethane	cf2cl2
502	CFCl₃	Trichloromonofluoromethane	cfcl3
503	CCl₄	Carbon tetrachloride	ccl4
504	CCl₄⁺	Carbon tetrachloride cation	ccl4+
505	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
506	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
507	CF₃I	trifluoroiodomethane	cf3i
508	CBrCl₃	Methane, bromotrichloro-	cbrcl3
509	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
510	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
511	CCl₃I	trichloroiodomethane	ccl3i
512	CFClBrI	fluorochlorobromoiodomethane	cfclbri
513	CF₂I₂	difluorodiiodomethane	cf2i2
514	CCl₂I₂	dichlorodiiodomethane	ccl2i2
515	CBr₃I	tribromoiododmethane	cbr3i
516	GeBr₄	Germanium tetrabromide	gebr4
517	CI₄	tetraiodomethane	ci4
518	SiI₄	silicon tetraiodide	sii4
519	SeF₄	Selenium tetrafluoride	sef4
520	SCl₄	Sulfur tetrachloride	scl4
521	C₂HF₃	Trifluoroethylene	c2hf3
522	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
523	CHClCCl₂	Trichloroethylene	chclccl2
524	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
525	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
526	CHClCCHCl	1,3-dichloroallene	chclcchcl
527	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
528	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
529	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
530	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
531	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
532	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
533	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
534	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
535	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
536	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
537	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
538	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
539	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
540	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
541	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
542	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
543	C₄H₉F	1-fluorobutane	butaf1
544	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
545	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
546	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
547	XeF₄	Xenon tetrafluoride	xef4
548	C₂H₂N₂O	Furazan	furazan
549	C₆H₆	Prismane	prismane
550	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
551	C₆H₆	Benzene	benzene
552	C₆H₆	Dewar Benzene	dewar
553	C₆H₆⁺	Benzene cation	c6h6+
554	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
555	C₆H₁₀	cyclohexene	cyclohexene
556	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
557	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
558	C₆H₁₂	3-methylenepentane	c760214
559	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
560	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
561	C₆H₁₂	Cyclohexane	cyclohexane
562	C₆H₁₂	Cyclopentane, methyl-	c96377
563	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
564	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
565	C₆H₁₄	Hexane	hexane
566	C₆H₁₄	Pentane, 2-methyl-	penta2
567	C₆H₁₄	Pentane, 3-methyl-	penta3
568	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
569	C₂H₂N₄	sym-tetrazine	ttz
570	C₃H₃N₃	1,3,5-Triazine	triazine135
571	C₄H₄N₂	1,3-Diazine	diazine13
572	C₄H₄N₂	Pyrazine	pyrazine
573	C₄H₄N₂	Pyridazine	pyridazine
574	C₄H₄N₂	Succinonitrile	c110612
575	C₅H₅N	E-2,4-pentadienenitrile	bdcn
576	C₅H₅N	Pyridine	pyridine
577	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
578	C₅H₉N	Pentanenitrile	c110598
579	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
580	C₅H₁₁N	Piperidine	piper
581	Li₂CO₃	Lithium Carbonate	li2co3
582	C₃H₂O₃	vinylene carbonate	vica
583	C₄H₄O₂	2(5H)-Furanone	furanone
584	C₄H₆O₂	γ–Butyrolactone	c96480
585	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
586	C₄H₇NO	Methacrylamide	c79390
587	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
588	CH₃CH(NH₂)COOH	Alanine	alanine
589	CH₃NHCH₂COOH	Sarcosine	sarcosine
590	NH₂CH₂CH₂COOH	β–alanine	betaalanine
591	NH₂COOC₂H₅	Urethane	urethane
592	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
593	C₄H₈O₂	1,4-Dioxane	dioxan14
594	C₃H₈O₃	1,2,3-Propanetriol	glycerin
595	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
596	C₅H₁₀O	2-Pentanone	mpk
597	C₅H₁₀O	3-Pentanone	dek
598	C₅H₁₀O	Cyclopentanol	c96413
599	C₅H₁₀O	Pentanal	pal
600	C₄H₁₀O₂	1,3-Butanediol	budiol13
601	C₄H₁₀O₂	1,4-Butanediol	budiol14
602	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
603	C₄H₁₀OS	Diethyl sulfoxide	c70291
604	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
605	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
606	C₅H₁₂O	1-Pentanol	pentanol1
607	C₅H₁₂S	1-Pentanethiol	c110667
608	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
609	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
610	C₄F₂	difluorobutadiyne	c4f2
611	CF₃CN	Acetonitrile, trifluoro-	cf3cn
612	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
613	C₂F₄	Tetrafluoroethylene	c2f4
614	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
615	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
616	C₂FCl₃	fluorotrichloroethene	c2fcl3
617	C₂Cl₄	Tetrachloroethylene	c2cl4
618	C₂Br₄	tetrabromoethene	c2br4
619	CF₃OF	Trifluoromethylhypofluorite	cf3of
620	SiF₅^-	silicon pentafluoride anion	sif5-
621	SbCl₅	Antimony pentachloride	sbcl5
622	IF₅	pentafluoroiodine	if5
623	CF₃CHO	trifluoroacetaldehyde	cf3cho
624	CCl₃CHO	trichloroacetaldehyde	ccl3cho
625	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
626	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
627	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
628	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
629	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
630	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
631	C₆H₅CH₃	toluene	toluene
632	C₇H₈	cycloheptatriene	cht
633	C₇H₈	Norbornadiene	norbor
634	C₇H₈	Quadricyclane	qucy
635	C₇H₁₂	Norbornane	nor
636	C₇H₁₆	heptane	heptane
637	CH(CN)₃	tricyanomethane	mecn3
638	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
639	C₆H₇N	2-Methylpyridine	mp
640	C₆H₅NH₂	aniline	aniline
641	C₆H₁₃N	2-Methylpiperidine	pip2m
642	C₆H₁₃N	cyclohexanamine	cham
643	N₂O₅	Dinitrogen pentoxide	n2o5
644	C₄H₂O₃	Maleic Anhydride	malan
645	C₆H₅O	phenoxy radical	phenoxy
646	C₅H₅NO	2-Pyridinol	c109104
647	C₅H₅NO	3-Pyridinol	c109002
648	C₆H₅OH	phenol	phenol
649	C₆H₅SH	Benzenethiol	phsh
650	C₄H₈O₂S	Sulfolane	sulfolane
651	CH(C₂H₃)₃	trivinyl methane	tvm
652	C₆H₁₀O	cyclohexanone	chexo
653	C₆H₁₂O	hexanal	c6h12o
654	F₂CCCF₂	tetrafluoroallene	pfa
655	CF₃COCl	trifluoroacetyl chloride	cf3cocl
656	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
657	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
658	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
659	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
660	C₆H₅Cl	chlorobenzene	bzcl
661	C₆H₅Br	bromobenzene	bzbr
662	C₆H₅CHCH₂	Styrene	styrene
663	C₈H₈	cubane	cubane
664	C₆H₅CH₂CH₃	Ethylbenzene	etbz
665	CH₃C₆H₄CH₃	meta-xylene	mxylene
666	CH₃C₆H₄CH₃	paraxylene	pxylene
667	C₈H₁₈	Octane	c8h18
668	C₆H₅CN	phenyl cyanide	phcn
669	C₆H₁₂N₂	Triethylenediamine	ted
670	C₄O₄^--	squarate dianion	c4o4--
671	C₆H₄O₂	parabenzoquinone	pbq
672	C₄H₄N₂O₂	Uracil	uracil
673	C₆H₅CHO	benzaldehyde	benzal
674	C₆H₅OCH₃	Anisole	anisole
675	C₆H₁₂O₂	Hexanoic acid	hexa
676	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
677	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
678	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
679	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
680	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
681	C₂F₆	hexafluoroethane	c2f6
682	C₂Cl₆	hexachloroethane	c2cl6
683	IF₇	Iodine heptafluoride	if7
684	C₆H₄F₂	metadifluorobenzene	mdfb
685	C₆H₄F₂	orthodifluorobenzene	odfb
686	C₈H₇N	Indole	indole
687	C₆H₅NO₂	Nitrobenzene	c6h5no2
688	C₆H₅COOH	benzoic acid	benzo
689	C₁₀H₈	naphthalene	naph
690	C₁₀H₁₀	bullvalene	bullv
691	C₁₀H₁₆	adamantane	adamantane
692	C₆N₄^-	tetracyanoethylene anion	tcne-
693	C₃F₈	perfluoropropane	c3f8
694	Fe(CO)₅	Iron pentacarbonyl	ipc
695	Fe(C₅H₅)₂	ferrocene	fecp2
696	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
697	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
698	C₁₂H₈	Acenaphthylene	acenaph
699	C₁₂H₁₀	biphenyl	biphenyl
700	C₆F₆	hexafluorobenzene	c6f6
701	C₁₃H₁₀	Fluorene	fluorene
702	C₁₄H₁₀	Anthracene	anth
703	C₁₄H₁₀	Phenanthrene	phenanthrene
704	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