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

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

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	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen 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	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
57	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
58	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂	aluminum dihydride	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂⁺	methylene cation	²A₁	C_2v
132	CH₂⁺	methylene cation	²Π	D_∞h
133	SiH₂	silicon dihydride	¹A₁	C_2v
134	SiH₂	silicon dihydride	³B₁	C_2v
135	SiH₂^-	silicon dihydride anion	²B₁	C_2v
136	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
137	GeH₂	germylene	¹A₁	C_2v
138	GeH₂^-	germylene anion	²B₁	C_2v
139	CH₃	Methyl radical	²A₁	D_3h
140	CH₃^-	methyl anion	¹A₁	C_3v
141	CH₃⁺	methyl cation	¹A₁^'	D_3h
142	SiH₃	Silyl radical	²A₁	C_3v
143	SiH₃^-	Silyl anion	¹A₁	C_3v
144	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
145	GeH₃	Germyl radical	²A₁	C_3v
146	GeH₃⁺	germyl cation	¹A₁^'	D_3h
147	CD₄	methane-d4	¹A₁	T_d
148	CH₂D₂	methane-d2	¹A₁	C_2v
149	CH₃D	methane-d	¹A₁	C_3v
150	CH₄^-	Methane anion	²A₁	T_d
151	CH₄^-	Methane anion	²A₁	C_3v
152	CHD₃	methane-d3	¹A₁	C_3v
153	SiH₄	Silane	¹A₁	T_d
154	GeH₄	Germane	¹A₁	T_d
155	N^-	Nitrogen atom anion	³S	K_h
156	N⁺	Nitrogen atom cation	³P	K_h
157	P	Phosphorus atom	⁴S	K_h
158	P^-	Phosphorus atom anion	³P	K_h
159	P⁺	Phosphorus atom cation	³P	K_h
160	V	Vanadium atom	⁴F	K_h
161	V⁺	Vanadium atom cation	⁵D	K_h
162	As^-	Arsenic anion	³P	K_h
163	As⁺	Arsenic cation	³P	K_h
164	NH	Imidogen	³Σ^-	C_∞v
165	NH	Imidogen	¹Σ⁺	C_∞v
166	NH^-	Imidogen anion	²Π	C_∞v
167	NH⁺	imidogen cation	²Π	C_∞v
168	PH	phosphorus monohydride	³Σ^-	C_∞v
169	PH	phosphorus monohydride	¹Δ	C_∞v
170	PH^-	phosphorus monohydride anion	²Π	C_∞v
171	PH⁺	phosphorus monohydride cation	²Π	C_∞v
172	AsH	Arsenic monohydride	³Σ	C_∞v
173	AsH	Arsenic monohydride	¹Σ	C_∞v
174	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
175	ND₂	Amidogen-d2	²B₁	C_2v
176	NH₂	Amino radical	²B₁	C_2v
177	NH₂^-	amino anion	¹A₁	C_2v
178	NH₂⁺	Amino cation	³B₁	C_2v
179	NH₂⁺	Amino cation	¹A₁	C_2v
180	PH₂	Phosphino radical	²B₁	C_2v
181	PH₂^-	Phosphino anion	¹A₁	C_2v
182	PH₂⁺	Phosphino cation	¹A₁	C_2v
183	AsH₂	Arsenic dihydride	²A₁	C_2v
184	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
185	ND₃	Ammonia-d3	¹A₁	C_3v
186	NH₃	Ammonia	¹A₁	C_3v
187	NH₃^-	Ammonia anion	²A₁	C_3v
188	NH₃⁺	ammonia cation	²A₂^"	D_3h
189	PH₃	Phosphine	¹A₁	C_3v
190	PH₃⁺	Phosphine cation	²A₁	C_3v
191	AsH₃	Arsine	¹A₁	C_3v
192	NH₄⁺	ammonium cation	¹A₁	T_d
193	PH₄⁺	phosphonium cation
194	O	Oxygen atom	³S	K_h
195	O^-	Oxygen atom anion	²P	K_h
196	O⁺	Oxygen atom cation	⁴S	K_h
197	S	Sulfur atom	³P	K_h
198	S^-	Sulfur atom anion	²P	K_h
199	S⁺	Sulfur atom cation	⁴S	K_h
200	Se	Selenium atom	³P	K_h
201	Se^-	Selenium atom anion	²P	K_h
202	Se⁺	Selenium atom cation	⁴S	K_h
203	DO	Hydroxyl-d	²Π	C_∞v
204	OH	Hydroxyl radical	²Π	C_∞v
205	OH^-	hydroxide anion	¹Σ	C_∞v
206	OH⁺	hydoxyl cation	³Σ	C_∞v
207	OH⁺	hydoxyl cation	¹Σ	C_∞v
208	DS	Mercapto-d	²Π	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	C_∞v
212	CrH	Chromium hydride	⁶Σ	C_∞v
213	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
214	HSe	Selenium monohydride	²Π	C_∞v
215	HSe^-	selenium monohydride anion	¹Σ	C_∞v
216	HSe⁺	selenium monohydride cation	³Σ	C_∞v
217	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
218	D₂O	Deuterium oxide	¹A₁	C_2v
219	H₂O	Water	¹A₁	C_2v
220	HDO	Water-d1	¹A₁	C_2v
221	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
222	H₂S	Hydrogen sulfide	¹A₁	C_2v
223	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
224	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
225	H₂Se	Hydrogen selenide	¹A₁	C_2v
226	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
227	H₃O⁺	hydronium cation	¹A₁	C_3v
228	H₃S⁺	Sulfonium cation	¹A₁	C_3v
229	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
230	F	Fluorine atom	²P	K_h
231	F^-	Fluorine atom anion	¹S	K_h
232	F⁺	Fluorine atom cation	³S	K_h
233	F⁺	Fluorine atom cation	¹D	K_h
234	Cl	Chlorine atom	²P	K_h
235	Cl^-	Chlorine atom anion	¹S	K_h
236	Cl⁺	Chlorine atom cation	³P	K_h
237	Cl⁺	Chlorine atom cation	¹D	K_h
238	Br	Bromine atom	²P	K_h
239	Br^-	Bromine atom anion	¹S	K_h
240	Br⁺	Bromine atom cation	³P	K_h
241	DF	Hydrofluoric acid-d	¹Σ	C_∞v
242	HF	Hydrogen fluoride	¹Σ	C_∞v
243	HF^-	hydrogen fluoride anion	²Σ	C_∞v
244	HF⁺	hydrogen fluoride cation	²Π	C_∞v
245	DCl	Hydrochloric acid-d	¹Σ	C_∞v
246	HCl	Hydrogen chloride	¹Σ	C_∞v
247	HCl^-	hydrogen chloride anion	²Σ	C_∞v
248	HCl⁺	hydrogen chloride cation	²Π	C_∞v
249	HBr	hydrogen bromide	¹Σ	C_∞v
250	HBr^-	hydrogen bromide anion	²Σ	C_∞v
251	HBr⁺	hydrogen bromide cation	²Π	C_∞v
252	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
253	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
254	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
255	Ne	Neon atom	¹S	K_h
256	Ne^-	Neon atom anion	²S	K_h
257	Ne⁺	Neon atom cation	²P	K_h
258	Ar	Argon atom	¹S	K_h
259	Ar^-	Argon atom anion	²S	K_h
260	Ar⁺	Argon atom cation	²P	K_h
261	Kr	Krypton atom	¹S	K_h
262	Kr⁺	Krypton cation	²P	K_h
263	NeH	neon hydrogen	²Σ	C_∞v
264	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
265	ArH⁺	Argon hydride cation	¹Σ	C_∞v
266	KrH⁺	Protonated Krypton	¹Σ	C_∞v
267	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
268	Li₂	Lithium diatomic	¹Σ_g	D_∞v
269	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
270	NaLi	lithium sodium	¹Σ	C_∞v
271	NaLi^-	lithium sodium anion	²Σ	C_∞v
272	NaLi⁺	lithium sodium cation	²Σ	C_∞v
273	LiK	Lithium Potassium	¹Σ	C_∞v
274	Na₂	Sodium diatomic	¹Σ_g	D_∞h
275	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
276	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
277	NaK	Sodium Potassium	¹Σ	C_∞v
278	NaK⁺	Sodium Potassium diatomic cation		1
279	K₂	Potassium diatomic	¹Σ_g	D_∞h
280	LiBe	Lithium Beryllium	²Σ	C_∞v
281	LiMg	Lithium magnesium	²Σ	C_∞v
282	NaBe	Sodium Beryllium	²Σ	C_∞v
283	NaMg	Sodium Magnesium	²Σ	C_∞v
284	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
285	Be₂	Beryllium diatomic	³Π_g	D_∞h
286	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
287	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
288	BeMg	Beryllium Magnesium	¹Σ	C_∞v
289	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
290	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
291	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
292	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
293	LiB	Lithium boride	³Π	C_∞v
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂⁺	Boron diatomic cation	²Π	D_∞h
300	BAl	Boron Aluminum	³Σ	C_∞v
301	Al₂	Aluminum diatomic	³Σ_g	D_∞h
302	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
303	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
304	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
305	BGa	Boron Gallium	³Σ	C_∞v
306	AlGa	Aluminum Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	¹Σ	C_∞v
308	Ga₂	Gallium diatomic	³P_iu
309	LiBH₄	Lithium borohydride	¹A₁	C_3v
310	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
311	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
312	B₂H₆	Diborane	¹A_g	D_2h
313	Al₂H₆	dialane	¹A_G	D_2h
314	Ga₂H₆	digallane	¹A_G	D_2h
315	LiC	Lithium Carbide	⁴Σ	C_∞v
316	BeC	Beryllium Carbide	³Σ^-	C_∞v
317	BeC	Beryllium Carbide
318	BC	boron monocarbide	⁴Σ^-	C_∞v
319	BC^-	boron monocarbide anion	³Π_u	C_∞v
320	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
321	BC⁺	boron monocarbide cation	³Σ	C_∞v
322	BC⁺	boron monocarbide cation	¹Σ	C_∞v
323	AlC	Aluminum carbide	⁴Σ	C_∞v
324	BSi	Boron silicide	⁴Σ	C_∞v
325	BSi	Boron silicide	²Σ	C_∞v
326	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
327	C₂	Carbon diatomic	³Π_u	D_∞h
328	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
329	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
330	SiC	silicon monocarbide	³Σ	C_∞v
331	SiC	silicon monocarbide	¹Σ	C_∞v
332	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
333	SiC⁺	silicon monocarbide cation	²Π	C_∞v
334	Si₂	Silicon diatomic	³Σ_g	D_∞h
335	Si₂	Silicon diatomic	¹Σ_g	D_∞h
336	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
337	Si₂⁺	silcon diatomic cation	²Π	D_∞h
338	GeC	Germanium monocarbide	¹Σ	C_∞v
339	GeC	Germanium monocarbide
340	Ge₂	Germanium diatomic	³Σ_g	D_∞h
341	C₂H	Ethynyl radical	²Σ	C_∞v
342	C₂H^-	Ethynyl anion	¹Σ	C_∞v
343	C₂H⁺	Ethynyl cation	³Π	C_∞v
344	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
345	ZnCH₂	Zinc methylene	³B₁	C_2v
346	ZnCH₂	Zinc methylene	¹A₁	C_2v
347	ZnCH₂	Zinc methylene	¹A^'	C_s
348	CCH₂	vinylidene	¹A₁	C_2v
349	CCH₂	vinylidene	³B₂	C_2v
350	CH₃Li	methyl lithium	¹A₁	C_3v
351	ZnCH₃	Zinc monomethyl	²A₁	C_3v
352	CH₂BH	methyleneborane	¹A₁	C_2v
353	C₂H₃	vinyl	²A^'	C_s
354	C₂H₃^-	vinyl anion	¹A^'	C_s
355	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
356	C₂H₄^-	Ethylene anion	²A_g	C_2h
357	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
358	C₂H₄⁺	Ethylene cation	²B₃	D₂
359	CH₃CH	methylmethylene	³A^"	C_s
360	CH₂SiH₂	silaethylene	¹A₁	C_2v
361	CH₃BH₂	methylborane	¹A^'	C_s
362	C₂H₅	Ethyl radical	²A^'	C_s
363	C₂H₅^-	Ethyl anion	¹A^'	C_s
364	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
365	C₂H₆	Ethane	¹A_1g	D_3d
366	C₂H₆	Ethane	¹A₁^'	D_3h
367	C₂H₆⁺	ethane cation	²B_g	C_2h
368	C₂H₆⁺	ethane cation	²A_g	C_i
369	CH₃SiH₃	methyl silane	¹A₁	C₃
370	Si₂H₆	disilane	¹E_u	D_3d
371	GeH₃CH₃	methyl germane	¹A₁	C_3v
372	C₂H₇⁺	Ethane, protonated	¹A	C₂
373	LiN	Lithium Nitride	³Σ	C_∞v
374	LiN	Lithium Nitride	¹Σ	C_∞v
375	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
376	BeN	Beryllium mononitride	⁴Σ	C_∞v
377	BeN	Beryllium mononitride	²Π	C_∞v
378	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
379	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
380	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
381	AlN^-	aluminum mononitride anion	²Σ	C_∞v
382	AlN⁺	aluminum mononitride cation	²Π	C_∞v
383	BP	Boron monophosphide	³Π	C_∞v
384	BP	Boron monophosphide	¹Σ	C_∞v
385	AlP	Aluminum monophosphide	³Σ	C_∞v
386	AlP	Aluminum monophosphide	³Π	C_∞v
387	AlP	Aluminum monophosphide	¹Σ	C_∞v
388	GaN	Gallium mononitride	³Π	C_∞v
389	GaN	Gallium mononitride	¹Σ	C_∞v
390	GaP	Gallium monophosphide	³Σ	C_∞v
391	GaP	Gallium monophosphide	¹Σ	C_∞v
392	GaAs	Gallium arsenide	³Π
393	GaAs	Gallium arsenide	¹Σ
394	BN	boron nitride	³Π	C_∞v
395	BN	boron nitride	¹Σ	C_∞v
396	AlN	Aluminum nitride	³Π_i	C_∞v
397	AlN	Aluminum nitride	¹Σ	C_∞v
398	CN	Cyano radical	²Σ	C_∞v
399	CN^-	cyanide anion	¹Σ	C_∞v
400	CN⁺	Cyano cation	¹Σ	C_∞v
401	CP	Carbon monophosphide	²Σ	C_∞v
402	CP^-	carbon monophosphide anion	¹Σ	C_∞v
403	CP⁺	carbon monophosphide cation	³Σ	C_∞v
404	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
405	SiN	Silicon nitride	²Σ	C_∞v
406	SiN^-	silicon mononitride anion	¹Σ	C_∞v
407	SiN⁺	silicon mononitride cation	³Π	C_∞v
408	SiP	Silicon monophosphide	²Π	C_∞v
409	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
410	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
411	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
412	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
413	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
414	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
415	PN	Phosphorus mononitride	¹Σ	C_∞v
416	PN^-	phosphorus nitride anion	²Π	C_∞v
417	PN⁺	phosphorus nitride cation	²Π	C_∞v
418	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
419	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
420	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
421	AsN	Arsenic mononitride	¹Σ	C_∞v
422	AsP	Arsenic monophosphide	¹Σ	C_∞v
423	As₂	Arsenic diatomic	¹Σ_g	D_∞h
424	HNB	hydrogen nitrogen boron	²Σ	C_∞v
425	HNC	hydrogen isocyanide	¹Σ	C_∞v
426	HCN	Hydrogen cyanide	¹Σ	C_∞v
427	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
428	HCP	Phosphaethyne	¹Σ	C_∞v
429	NNH	Dinitrogen monohydride	²A^'	C_s
430	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
431	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
432	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
433	HBNH	Boranimine	¹Σ	C_∞v
434	CNH₂	Aminomethylidyne radical	²B₂	C_2v
435	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
436	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
437	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
438	HCNH	methyleneazane	²A^'	CS cis
439	HCNH	methyleneazane	²A^'	CS trans
440	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
441	N₂H₂	(E)-diazene	¹A_g	C_2h
442	N₂H₂	(Z)-Diazene	¹A₁	C_2v
443	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
444	CH₂NH	Methanimine	¹A^'	C_s
445	CH₂PH	Phosphaethene	¹A^'	C_s
446	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
447	N₂H₄⁺	hydrazine cation	²A_G	C_2h
448	P₂H₄	Diphosphine	¹A	C₂
449	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
450	CH₃PH₂	Methyl phosphine	¹A^'	C_s
451	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
452	BH₃NH₃	borane ammonia	¹A₁	C_3v
453	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
454	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
455	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
456	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
457	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
458	LiO	lithium oxide	²Σ	C_∞v
459	LiO^-	lithium oxide anion	¹Σ	C_∞v
460	LiO^-	lithium oxide anion	³Σ	C_∞v
461	LiO⁺	lithium oxide cation	³Σ	C_∞v
462	LiO⁺	lithium oxide cation	¹Σ	C_∞v
463	LiS	Lithium monosulfide	²Π	C_∞v
464	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
465	NaO	sodium monoxide	²Σ	C_∞v
466	NaO^-	sodium oxide anion	¹Σ	C_∞v
467	NaO⁺	sodium oxide cation	³Σ	C_∞v
468	KO	Potassium monoxide	²Σ	C_∞v
469	KO⁺	Potassium monoxide cation	³Σ	C_∞v
470	NaS	Sodium sulfide	²Π	C_∞v
471	CuO	Copper Monoxide	²Π	C_∞v
472	BeO	beryllium oxide	¹Σ	C_∞v
473	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
474	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
475	BeS	beryllium sulfide	¹Σ	C_∞v
476	MgO	magnesium oxide	¹Σ⁺	C_∞v
477	MgO^-	magnesium oxide anion	²Σ	C_∞v
478	MgO⁺	magnesium oxide cation	²Π	C_∞v
479	CaO	Calcium monoxide	¹Σ	C_∞v
480	MgS	magnesium sulfide	¹Σ	C_∞v
481	MgS^-	magnesium sulfide anion	²Σ	C_∞v
482	MgS⁺	magnesium sulfide cation	²Π	C_∞v
483	CaS	Calcium sulfide	¹Σ	C_∞v
484	ZnO	zinc monoxide	¹Σ	C_∞v
485	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
486	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
487	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
488	BO	boron monoxide	²Σ	C_∞v
489	BO^-	boron monoxide anion	¹Σ	C_∞v
490	AlO	Aluminum monoxide	²Σ	C_∞v
491	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
492	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
493	BS	boron sulfide	²Σ	C_∞v
494	BS^-	boron monosulfide anion	¹Σ	C_∞v
495	BS⁺	boron monosulfide cation	¹Σ	C_∞v
496	AlS	Aluminum sulfide	²Σ	C_∞v
497	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
498	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
499	ScO	Scandium monoxide	²Σ	C_∞v
500	GaO	Gallium monoxide	²Σ	C_∞v
501	CO	Carbon monoxide	¹Σ	C_∞v
502	CO	Carbon monoxide	³Π	C_∞v
503	CO^-	carbon monoxide anion	²Π	C_∞v
504	CO⁺	carbon monoxide cation	²Σ	C_∞v
505	CS	carbon monosulfide	¹Σ	C_∞v
506	CS^-	carbon monosulfide anion	²Π	C_∞v
507	CS⁺	carbon monosulfide cation	²Σ	C_∞v
508	SiO	Silicon monoxide	¹Σ	C_∞v
509	SiO^-	silicon monoxide anion	²Π	C_∞v
510	SiO⁺	silicon monoxide cation	²Σ	C_∞v
511	SiS	silicon monosulfide	¹Σ	C_∞v
512	SiS^-	silicon monosulfide anion	²Π	C_∞v
513	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
514	TiO	Titanium monoxide	³Δ	C_∞v
515	CSe	Carbon monoselenide	¹Σ	C_∞v
516	CSe^-	Carbon monoselenide anion	²Π	C_∞v
517	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
518	GeO	Germanium monoxide	¹Σ	C_∞v
519	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
520	GeS	Germanium monosulfide	¹Σ	C_∞v
521	NO	Nitric oxide	²Π	C_∞v
522	NO^-	nitric oxide anion	³Σ	C_∞v
523	NO^-	nitric oxide anion	¹Δ	C_∞v
524	NO⁺	nitric oxide cation	¹Σ	C_∞v
525	NS	Mononitrogen monosulfide	²Π	C_∞v
526	NS^-	nitrogen sulfide anion	³Σ	C_∞v
527	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
528	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
529	PO	Phosphorus monoxide	²Π	C_∞v
530	PO^-	phosphorus monoxide anion	³Σ	C_∞v
531	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
532	PS	phosphorus sulfide	²Σ	C_∞v
533	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
534	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
535	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
536	VO	Vanadium monoxide	⁴Σ^-
537	AsO	Arsenic monoxide	²Π	C_∞v
538	NSe	Nitrogen monoselenide	²Π	C_∞v
539	AsS	Arsenic monosulfide	²Π	C_∞v
540	PSe	Phosphorus monoselenide	²Π	C_∞v
541	AsSe	Arsenic monoselenide	²Π	C_∞v
542	O₂	Oxygen diatomic	³Σ_g	D_∞h
543	O₂	Oxygen diatomic	¹Δ_g	D_∞h
544	O₂^-	oxygen diatomic anion	²Π	D_∞h
545	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
546	SO	Sulfur monoxide	³Σ	C_∞v
547	SO	Sulfur monoxide	¹Σ	C_∞v
548	SO^-	sulfur monoxide anion	²Π	C_∞v
549	SO⁺	sulfur monoxide cation	²Π	C_∞v
550	S₂	Sulfur diatomic	³Σ_g	D_∞h
551	S₂	Sulfur diatomic	¹Σ	D_∞h
552	S₂^-	sulfur diatomic anion	²Π	D_∞h
553	S₂⁺	sulfur diatomic cation	²Π	D_∞h
554	SeO	Selenium monoxide	³Σ	C_∞v
555	SeO	Selenium monoxide	¹?	C_∞v
556	SeO^-	selenium monoxide anion	²Π	C_∞v
557	SeO⁺	selenium monoxide cation	²Π	C_∞v
558	SeS	Selenium monosulfide	³Σ	C_∞v
559	SeS^-	selenium monosulfide anion	²Π	C_∞v
560	SeS⁺	selenium monosulfide cation	²Π	C_∞v
561	Se₂	Selenium diatomic	³Σ_g	D_∞h
562	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
563	Se₂^-	selenium diatomic anion	²Π	D_∞h
564	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
565	LiOH	lithium hydroxide	¹Σ	C_∞v
566	NaOH	sodium hydroxide	¹Σ	C_∞v
567	KOH	Potassium hydroxide	¹Σ	C_∞v
568	BeOH	beryllium monohydroxide	²A^'	C_s
569	BeOH	beryllium monohydroxide	²Σ	C_∞v
570	MgOH	magnesium hydroxide	²A^'	C_s
571	HBO	Boron hydride oxide	¹Σ	C_∞v
572	HBS	hydrogen boron sulfide	¹Σ	C_∞v
573	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
574	HCO	Formyl radical	²A^'	C_s
575	HCO^-	formyl anion	¹A^'	C_s
576	HCO⁺	Formyl cation	¹Σ	C_∞v
577	HCS	Thioformyl radical	²A^'	C_s
578	HCS^-	Thioformyl anion	¹A^'	C_s
579	HCS⁺	Thioformyl cation	¹Σ	C_∞v
580	HNO	Nitrosyl hydride	¹A^'	C_s
581	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
582	NOH	Hydroxyimidogen	³A^"	C_s
583	NOH⁺	O-protonated nitric oxide	²A^'	C_s
584	HNS	Sulfur imide	¹A^'	C_s
585	HNS^-	Sulfur imide anion	²A	C_s
586	HO₂	Hydroperoxy radical	²A^"	C_s
587	HO₂^-	Hydroperoxy anion	¹A^'	C_s
588	HO₂⁺	Hydroperoxy cation	³A^"	C_s
589	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
590	HS₂	Thiosulfeno radical	²A^"	C_s
591	H₂CO^-	formaldehyde anion	²A^'	C_s
592	H₂CO^-	formaldehyde anion
593	HOCH	hydroxycarbene	¹A^'	CS trans
594	HOCH	hydroxycarbene	¹A^'	CS cis
595	H₂CS	Thioformaldehyde	¹A₁	C_2v
596	H₂CS^-	thioformaldehyde anion
597	H₂CS^-	thioformaldehyde anion
598	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
599	H₂NO	nitroxide	²B₁	C_2v
600	H₂NO	nitroxide	²A^'	C_s
601	H₂O₂	Hydrogen peroxide	¹A	C₂
602	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
603	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
604	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
605	H₂S₂	Disulfane	¹A	C₂
606	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
607	CH₂OH	Hydroxymethyl radical	²A	C₁
608	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
609	CH₃O	Methoxy radical	²A^'	C₁
610	CH₃O^-	methoxy anion	¹A₁	C_3v
611	CH₃O⁺	Methoxy cation	³A₁	C_3v
612	CH₃S	thiomethoxy	²A^'	C_3v
613	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
614	NH₂OH	hydroxylamine	¹A^'	C_s
615	NH₃O	Ammonia Oxide	¹A₁	C_3v
616	H₂POH	Phosphinous acid	¹A₁^'	CS trans
617	H₂POH	Phosphinous acid	¹A₁^'	CS cis
618	H₃PO	Phosphine oxide	¹A₁	C_3v
619	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
620	CH₃OH	Methyl alcohol	¹A^'	C_s
621	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
622	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
623	CH₃OH⁺	Methyl alcohol cation	²A	C₁
624	CH₃SH	Methanethiol	¹A^'	C_s
625	CH₃SH⁺	Methanethiol cation	²A^"	C_s
626	H₂OH₂O	water dimer	¹A^'	C_s
627	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
628	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
629	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
630	LiF	lithium fluoride	¹Σ	C_∞v
631	LiCl	lithium chloride	¹Σ	C_∞v
632	LiCl^-	lithium chloride anion	²Σ	C_∞v
633	LiCl⁺	lithium chloride cation	²Π	C_∞v
634	NaF	sodium fluoride	¹Σ	C_∞v
635	NaF^-	sodium fluoride anion	²Σ	C_∞v
636	NaF⁺	sodium fluoride cation	²Σ	C_∞v
637	KF	Potassium Fluoride	¹Σ	C_∞v
638	NaCl	Sodium Chloride	¹Σ	C_∞v
639	NaCl^-	sodium chloride anion	²Σ	C_∞v
640	NaCl⁺	sodium chloride cation	²Π	C_∞v
641	KCl	Potassium Chloride	¹Σ	C_∞v
642	CuF	Copper monofluoride	¹Σ	C_∞v
643	LiBr	Lithium Bromide	¹Σ	C_∞v
644	LiBr^-	lithium bromide anion	²Σ	C_∞v
645	LiBr⁺	lithium bromide cation	²Π	C_∞v
646	CuCl	Copper monochloride	¹Σ	C_∞v
647	NaBr	Sodium Bromide	¹Σ	C_∞v
648	NaBr^-	sodium bromide anion	²Σ	C_∞v
649	NaBr⁺	sodium bromide cation	²Π	C_∞v
650	KBr	Potassium Bromide	¹Σ	C_∞v
651	LiF^-	lithium fluoride anion	²Σ	C_∞v
652	LiF⁺	lithium fluoride cation	²Π	C_∞v
653	BeF	Beryllium monofluoride	²Σ	C_∞v
654	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
655	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
656	BeCl	beryllium monochloride	²Σ	C_∞v
657	MgF	Magnesium monofluoride	²Σ	C_∞v
658	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
659	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
660	CaF	Calcium monofluoride	²Σ	C_∞v
661	MgCl	magnesium monochloride	²Σ	C_∞v
662	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
663	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
664	CaCl	calcium monochloride	²Σ	C_∞v
665	TiCl	Titanium Monochloride	⁴Σ	C_∞v
666	ZnF	Zinc monofluoride	²Σ	C_∞v
667	ZnCl	Zinc monochloride	²Σ	C_∞v
668	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
669	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
670	BF	Boron monofluoride	¹Σ	C_∞v
671	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
672	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
673	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
674	BCl	boron monochloride	¹Σ	C_∞v
675	BCl^-	boron monochloride anion	²Π	C_∞v
676	BCl⁺	boron monochloride cation	²Σ	C_∞v
677	AlCl	Aluminum monochloride	¹Σ	C_∞v
678	AlCl^-	aluminum monochloride anion	²Π	C_∞v
679	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
680	ScF	Scandium monofluoride	¹Σ	C_∞v
681	BBr	Boron monobromide	¹Σ	C_∞v
682	GaF	Gallium monofluoride	¹Σ	C_∞v
683	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
684	GaCl	Gallium monochloride	¹Σ_G	C_∞v
685	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
686	CF	Fluoromethylidyne	²Π	C_∞v
687	CF^-	carbon monofluoride anion	³Σ	C_∞v
688	CF^-	carbon monofluoride anion	¹Σ	C_∞v
689	CCl	carbon monochloride	²Π	C_∞v
690	CCl^-	carbon monochloride anion	³Σ	C_∞v
691	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
692	SiF	silicon monofluoride	²Π	C_∞v
693	SiF^-	silicon monofluoride anion	³Σ	C_∞v
694	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
695	SiCl	Clorosilylidyne	²Π	C_∞v
696	SiCl^-	silicon monochloride anion	³Σ	C_∞v
697	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
698	CBr	Carbon monobromide	²Π	C_∞v
699	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
700	GeCl	Germanium monochloride	²Π	C_∞v
701	SiBr	Silicon monobromide	²Π	C_∞v
702	NF	nitrogen fluoride	³Σ	C_∞v
703	NF	nitrogen fluoride	¹Σ	C_∞v
704	NCl	nitrogen monochloride	³Σ	C_∞v
705	NCl	nitrogen monochloride	¹Σ	C_∞v
706	NCl^-	nitrogen monochloride anion	²Π	C_∞v
707	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
708	PF	phosphorus monofluoride	³Σ	C_∞v
709	PF	phosphorus monofluoride	¹Δ	C_∞v
710	PF^-	phosphorus monofluoride anion	²Π	C_∞v
711	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
712	PCl	phosphorus chloride	³Σ	C_∞v
713	PCl	phosphorus chloride	¹Σ	C_∞v
714	PCl^-	phosphorus monochloride anion	²Π	C_∞v
715	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
716	AsF	Arsenic monofluoride	³Σ	C_∞v
717	AsF	Arsenic monofluoride	¹Δ	C_∞v
718	NBr	nitrogen monobromide	³Σ^-	C_∞v
719	AsCl	Arsenic monochloride	³Σ	C_∞v
720	FO	Oxygen monofluoride	²Π	C_∞v
721	ClO	Monochlorine monoxide	²Π	C_∞v
722	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
723	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
724	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
725	SF	Monosulfur monofluoride	²Π	C_∞v
726	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
727	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
728	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
729	SCl	sulfur monochloride	²Π	C_∞v
730	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
731	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
732	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
733	BrO	Bromine monoxide	²Π	C_∞v
734	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
735	SeF	Selenium monofluoride	²Π	C_∞v
736	SeCl	Selenium monochloride	²Π	C_∞v
737	BrCl	Bromine monochloride	¹Σ	C_∞v
738	F₂	Fluorine diatomic	¹Σ_g	D_∞h
739	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
740	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
741	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
742	ClF^-	clorine monofluoride anion	²Σ	C_∞v
743	ClF⁺	clorine monofluoride cation	²Π	C_∞v
744	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
745	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
746	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
747	BrF	Bromine monofluoride	¹Σ	C_∞v
748	BrF^-	bromine fluoride anion	²Σ	C_∞v
749	BrF⁺	bromine fluoride cation	²Π	C_∞v
750	BrCl^-	bromine chloride anion	²Σ	C_∞v
751	BrCl⁺	bromine chloride cation	²Π	C_∞v
752	Br₂	Bromine diatomic	¹Σ_g	D_∞h
753	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
754	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
755	HCF	Fluoromethylene	¹A^'	C_s
756	HCCl	Chloromethylene	¹A^'	C_s
757	HCCl	Chloromethylene	³A^"	C_s
758	CHBr	bromomethylene	¹A^'	C_s
759	CHBr	bromomethylene	³A^"	C_s
760	HOF	Hypofluorous acid	¹A^'	C_s
761	DOCl	Hypochlorous acid-d	¹A^'	C_s
762	HOCl	hypochlorous acid	¹A^'	C_s
763	HOBr	Hypobromous acid	¹A^'	C_s
764	HOBr⁺	Hypobromous acid cation	²A^"	C_s
765	F₂H⁺	Fluorine, protonated	¹A^'	C_s
766	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
767	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
768	CH₂Br	bromomethyl radical	²A^'	C_s
769	CH₂F	fluoromethyl radical	²A	C_s
770	CH₂Cl	chloromethyl radical	²A^'	C_s
771	CH₂Cl	chloromethyl radical	²B₁	C_2v
772	NH₂F	monofluoroamine	¹A^'	C_s
773	CD₃F	methylfluoride-d3	¹A₁	C_3v
774	CH₃F	Methyl fluoride	¹A₁	C_3v
775	CD₃Cl	methyl chloride d3	¹A₁	C_3v
776	SiH₃F	monofluorosilane	¹A₁	C_3v
777	SiH₃Cl	chlorosilane	¹A₁	C₁
778	SiH₃Br	bromosilane	¹A₁	C_3v
779	Ne₂	Neon diatomic	¹Σ_g	D_∞h
780	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
781	Ar₂	Argon diatomic	¹S_g	D_∞h
782	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
783	Li₃	Lithium trimer	²B₂	C_2v
784	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
785	C₃	carbon trimer	¹Σ_g	D_∞h
786	C₃	carbon trimer	¹A₁	C_2v
787	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
788	C₃H₃	cyclopropenyl radical	²A^'	C_s
789	C₃H₃	Propargyl radical	²B₁	C_s
790	C₃H₃^-	Propargyl anion	¹A^'	C_s
791	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
792	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
793	CH₂CCH₂	allene	¹A₁	D_2d
794	C₃H₅	Allyl radical	²A₂	C_2v
795	C₃H₅	Allyl radical	²A^"	C_s
796	C₃H₅⁺	Allyl cation	¹A₁	C_2v
797	CH₃CHCH	1-propenyl radical	²A^'	C_s
798	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
799	C₃H₇	n-Propyl radical	²A^"	C₁
800	C₃H₇⁺	cyclopropane, protonated
801	CH₃CHCH₃	Isopropyl radical	²A	C₂
802	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
803	C₃H₈	Propane	¹A₁	C_2v
804	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
805	LiCN	lithium cyanide	¹Σ	C*V LiCN
806	LiCN	lithium cyanide	¹A^'	C_s
807	LiCN	lithium cyanide	¹Σ	C*V LiNC
808	NaCN	Sodium Cyanide	¹Σ	C_∞v
809	NaCN	Sodium Cyanide	¹A	C_s
810	NaCN	Sodium Cyanide	¹Σ	C_∞v
811	KCN	Potassium cyanide	¹Σ	C_∞v
812	KCN	Potassium cyanide	¹Σ	C_∞v
813	KCN	Potassium cyanide	¹A^'	C_s
814	ZnCN	Zinc monocyanide	²Σ	C_∞v
815	ZnNC	Zinc isocyanide	²Σ	C_∞v
816	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
817	NCN	Cyanoimidogen	³Σ_g	D_∞h
818	NCN	Cyanoimidogen	¹Σ_g	D_∞h
819	N₃	azide radical	²Π_g	D_∞h
820	N₃⁺	azide cation	³Σ_g	D_∞h
821	N₃⁺	azide cation	³Σ	C_∞v
822	HCCN	cyanomethylene	³A^"	C_s
823	HCCN	cyanomethylene	³Σ	C_∞v
824	HCCN	cyanomethylene
825	HN₃	hydrogen azide	¹A^'	C_s
826	HNCNH	diiminomethane	¹A	C₂
827	CH₂N₂	diazirine	¹A₁	C_2v
828	NH₂CN	cyanamide	¹A^'	C_s
829	NH₂CN	cyanamide	¹A₁	C_2v
830	CH₃CN	Acetonitrile	¹A₁	C_3v
831	CH₃CN^-	acetonitrile anion	²E	C_3v
832	CH₃NC	methyl isocyanide	¹A₁	C_3v
833	CHNCH₂	2H-Azirine
834	CHNHCH	1H-Azirine
835	H₂CCNH	Ethenimine
836	H₂CNCH	methyleneaminomethylene
837	HCCNH₂	Ethynamine
838	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
839	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
840	CH₂CHNH	vinylazine	²A^"	CS cis
841	CH₂CHNH	vinylazine	²A^"	CS trans
842	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
843	CH₂CHNH₂	aminoethene	¹A	C₁
844	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
845	CH₃CHNH	ethanimine	¹A^'	CS NH up
846	CH₃CHNH	ethanimine	¹A^'	CS NH down
847	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
848	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
849	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
850	CH₃CH₂NH₂	Ethylamine
851	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
852	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
853	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
854	Li₂O	dilithium oxide	¹Σ_g	D_∞h
855	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
856	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
857	Li₂S	dilithium sulfide	¹A₁	C_2v
858	Na₂O	disodium monoxide	¹Σ_g	Linear
859	Na₂O	disodium monoxide	¹A₁	C_2v
860	CCO	Dicarbon monoxide	³Σ	C_∞v
861	CCO	Dicarbon monoxide	¹Π	C_∞v
862	CNO^-	fulminate	¹Σ	C_∞v
863	NCO	isocyanato radical	²Π	C_∞v
864	NCO^-	cyanate	¹Σ	C_∞v
865	SCN	thiocyanato radical	²Π	C_∞v
866	SCN^-	thiocyanide anion	¹Σ	C_∞v
867	BO₂	Boron dioxide	²A^'	D_∞h
868	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
869	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
870	N₂O	Nitrous oxide	¹Σ	C_∞v
871	N₂O^-	Nitrous oxide anion	²A^'	C_s
872	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
873	NNS	Nitrogen sulfide	¹Σ	C_∞v
874	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
875	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
876	OCS	Carbonyl sulfide	¹Σ	C_∞v
877	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
878	SiO₂	silicon dioxide	¹Σ_g	D_∞h
879	CS₂^-	Carbon disulfide anion	²A₁	C_2v
880	TiO₂	Titanium dioxide	¹A₁	C_2v
881	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
882	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
883	OCSe	Carbonyl selenide	¹Σ	C_∞v
884	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
885	CSe₂	Carbon diselenide	¹A₁	D_∞h
886	NO₂	Nitrogen dioxide	²A₁	C_2v
887	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
888	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
889	PO₂	Phosphorus dioxide	²A₁	C_2v
890	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
891	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
892	AsO₂	Aresenic dioxide	²A₁	C_2v
893	O₃	Ozone	¹A₁	C_s
894	O₃^-	Ozone anion	²B₁	C_2v
895	O₃⁺	Ozone cation	²A₁	C_2v
896	SO₂	Sulfur dioxide	¹A₁	C_2v
897	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
898	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
899	SSO	Disulfur monoxide	¹A^'	C_s
900	S₃	Sulfur trimer	¹A₁	C_2v
901	S₃^-	Sulfur trimer anion	²B₁	C_2v
902	S₃⁺	Sulfur trimer cation	²B₂	C_2v
903	SeO₂	Selenium dioxide	¹A₁	C_2v
904	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
905	HCCO	ketenyl radical	²A^"	C_s
906	HCNO	fulminic acid	¹Σ	C_∞v
907	HCNO	fulminic acid	¹A^'	C_s
908	HOCN	cyanic acid	¹A^'	C_s
909	HCO₂^-	formate anion	¹A₁	C_2v
910	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
911	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
912	HCOO	formate neutral radical	²A^'	C_s
913	HOCO	Hydrocarboxyl radical	¹A^'	cis
914	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
915	HNO₂	Nitrous acid	¹A^'	C_s
916	HNO₂⁺	nitrous acid cation	²A^'	C_s
917	O₃H⁺	protonated ozone	¹A^'	C_s
918	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
919	CH₂CO	Ketene	¹A₁	C_2v
920	CH₂CO⁺	Ketene cation	²B₁	C_2v
921	HCCOH	ethynol	¹A^'	C_s
922	Be(OH)₂	Beryllium hydroxide
923	Be(OH)₂	Beryllium hydroxide
924	Be(OH)₂	Beryllium hydroxide
925	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
926	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
927	NH₂NO	Nitrosamide	¹A	C₁
928	H₂COO	Dioxymethyl radical	²A^'	C_s
929	H₂COO⁺	dioxymethyl cation	²A^'	C_s
930	HCOOH	Formic acid	¹A^'	C_s
931	HCOOH	Formic acid
932	H₂O₃	Hydrogen trioxide	¹A	C₂
933	HSSSH	trisulfane	¹A	C₂
934	HSSSH	trisulfane	¹A^'	C_s
935	NaOCH₃	Sodium methoxide	¹A₁	C_3v
936	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
937	BH₃CO	Borane carbonyl	¹A₁	C_3v
938	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
939	CH₂CHO	Vinyloxy radical	²A^"	C_s
940	CH₂COH⁺	ketene, protonated
941	CH₃CO	Acetyl radical	²A^'	C_s
942	CH₃CO⁺	acetyl cation	¹A₁	C_3v
943	CH₂NOH	formaldoxime	¹A^'	C_s
944	CH₃NO	nitrosomethane	¹A^'	C_s
945	CHONH₂	formamide	¹A^'	Planar
946	CHONH₂	formamide	¹A	Non-Planar
947	CNOH₃	1,2-oxaziridine	¹A	C₁
948	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
949	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
950	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
951	CH₂OOH	CH2OOH radical	²A	C₁
952	CH₃OO	methylperoxy radical	²A^"	C_s
953	CH₃OO^-	methylperoxy anion	¹A^'	C_s
954	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
955	CH₂CHOH	ethenol	¹A^'	C_s
956	C₂H₄S	Thiirane	¹A₁	C_2v
957	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
958	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
959	CH₂(OH)₂	methanediol	¹A	C₂
960	CH₃OOH	Methyl peroxide	¹A	C₁
961	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
962	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
963	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
964	CH₃CH₂O	Ethoxy radical	²A^'	C_s
965	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
966	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
967	CH₃OCH₂	methoxymethyl radical	²A	C₁
968	CH₃CH₂SH	ethanethiol	¹A	C₁
969	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
970	CuF₂	Copper difluoride	²Π_g	D_∞h
971	CuF₂	Copper difluoride
972	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
973	CNF	iso cyanogen fluoride	¹Σ	C_∞v
974	FCN	Cyanogen fluoride	¹Σ	C_∞v
975	ClCN	chlorocyanogen	¹Σ	C_∞v
976	BrCN	Cyanogen bromide	¹Σ	C_∞v
977	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
978	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
979	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
980	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
981	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
982	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
983	CaF₂	Calcium difluoride	¹Σ_g	C_2v
984	FCO	Carbonyl fluoride	²A^'	C_s
985	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
986	ClCO	carbonyl monochloride	²A^'	C_s
987	BF₂	Boron difluoride radical	²A₁	C_2v
988	FNO	Nitrosyl fluoride	¹A^'	C_s
989	ClNO	Nitrosyl chloride	¹A^'	C_s
990	FNS	Thionitrosyl fluoride	¹A^'	C_s
991	FSN	Thiazyl fluoride	¹A^'	C_s
992	BrNO	Nitrosyl bromide	¹A^'	C_s
993	CF₂	Difluoromethylene	¹A₁	D_∞h
994	CF₂	Difluoromethylene	³B₁	C_2v
995	CF₂^-	Difluoromethylene anion	²B₁	C_2v
996	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
997	CFCl	chlorofluoromethylene	¹A^'	C_s
998	SiF₂	Silicon difluoride	¹A₁	C_2v
999	SiF₂	Silicon difluoride	³B₁	C_2v
1000	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1001	CCl₂	dichloromethylene	¹A₁	C_2v
1002	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1003	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1004	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1005	GeF₂	Germanium difluoride	¹A₁	C_2v
1006	GeCl₂	Germanium dichloride	¹A₁	C_2v
1007	CBr₂	dibromomethylene	¹A₁	C_2v
1008	CBr₂	dibromomethylene	³B₁	C_2v
1009	ClOO	chloroperoxy radical	²A^"	C_s
1010	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1011	OClO	Chlorine dioxide	²B₁	D_∞h
1012	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1013	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1014	ClSO	Sulfur chloride oxide	²A^"	C_s
1015	ClS₂	Sulfur chloride	²A^"	C_s
1016	OBrO	Bromine dioxide radical	²B₁	C_2v
1017	NF₂	Difluoroamino radical	²B₁	C_2v
1018	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1019	FClO	chlorosyl fluoride	¹A^'	C_s
1020	F₂O	Difluorine monoxide	¹A₁	C_2v
1021	ClOF	Chlorine hypofluorite	¹A^'	C_s
1022	SF₂	sulfur difluoride	¹A₁	C_2v
1023	SF₂^-	sulfur difluoride anion	²A^'	C_s
1024	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1025	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1026	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1027	SCl₂	Sulfur dichloride	¹A₁	C_2v
1028	BrOCl	Bromine hypochlorite	¹A^'	C_s
1029	BrOBr	Bromine oxide	¹A₁	C_2v
1030	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1031	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1032	HCCF	Fluoroacetylene	¹Σ	C_∞v
1033	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1034	HCCCl	Chloroacetylene	¹Σ	C_∞v
1035	HCCBr	bromoacetylene	¹Σ	C_∞v
1036	HFCO	formyl fluoride	¹A^'	C_s
1037	HFCO⁺	formyl fluoride cation	²A^'	C_s
1038	COHCl	Formyl chloride	¹A^'	C_s
1039	COHBr	Formyl bromide	¹A^'	C_s
1040	BHF₂	Difluoroborane	¹A₁	C_2v
1041	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1042	CHCl₂	dichloromethyl radical	²B₁	C_2v
1043	CHCl₂	dichloromethyl radical	²A^'	C_s
1044	CHF₂	difluoromethyl radical	²A	C_s
1045	HOClO	Chlorous acid	¹A	C₁
1046	CH₂FCl	fluorochloromethane	¹A^'	C_s
1047	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1048	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1049	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1050	C₂H₃Br	vinyl bromide	¹A^'	C_s
1051	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1052	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1053	CHClCH₃	1-chloroethyl radical	²A	C₁
1054	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1055	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1056	C₄	Carbon tetramer	³Σ_g	D_∞h
1057	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1058	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1059	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1060	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1061	C₄H₄	cyclobutadiene	¹A_g	D_2h
1062	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1063	C₄H₆	1-Methylcyclopropene	¹A	C₁
1064	C₄H₆	Cyclobutene	¹A₁	C_2v
1065	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1066	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1067	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1068	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1069	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1070	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1071	C₄H₈	methylcyclopropane	¹A^'	C_s
1072	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1073	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1074	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1075	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1076	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1077	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1078	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1079	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1080	Li₃N	trilithium nitride	¹A^'	D_3h
1081	Li₃N	trilithium nitride	¹A₁	C_3v
1082	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1083	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1084	P₄	Phosphorus tetramer	¹A₁	T_d
1085	As₄	Arsenic tetramer	¹A₁	T_d
1086	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1087	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1088	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1089	CH₃N₃	methyl azide	¹A^'	C_s
1090	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1091	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1092	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1093	CH₅N₃	Guanidine	¹A	C₁
1094	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1095	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1096	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1097	CH₆N₃⁺	guanidinium	¹A₁	D₃
1098	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1099	CH₇N₃	triaminomethane
1100	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1101	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1102	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1103	(CH₃)₃NH⁺	protonated trimethyl amine
1104	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1105	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1106	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1107	ONNO	NO dimer	¹A_g	trans C2H
1108	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1109	CO₃^--	carbonate	¹A₁^'	D_3h
1110	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1111	NO₃^-	nitrate anion	¹A₁^'	D_3h
1112	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1113	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1114	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1115	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1116	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1117	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1118	SeO₃	selenium trioxide	¹A₁^'	D_3h
1119	HNO₃	Nitric acid	¹A^'	C_s
1120	HSO₃	Hydroxysulfonyl radical	²A	C₁
1121	NH₂NO₂	nitramide	¹A^'	C_s
1122	H₂CO₃	Carbonic acid	¹A₁	C_2v
1123	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1124	H₂SO₃	Sulfurous acid	¹A^'	C_s
1125	CH₃ONO	Methyl nitrite	¹A^'	C₁
1126	NH₂COOH	Carbamic acid	¹A^'	C_s
1127	NH₂COOH	Carbamic acid	¹A	C₁
1128	H₃BO₃	Boric acid	¹A^'	C_3h
1129	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1130	C₃H₄O	allenol	¹A^'	C_s
1131	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1132	C₃H₄O	Methylketene	¹A^'	C_s
1133	NH₂CONH₂	Urea	¹A	C₂
1134	NH₂CONH₂	Urea	¹A^'	C_s
1135	NH₂CONH₂	Urea	¹A₁	C_2v
1136	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1137	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1138	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1139	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1140	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1141	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1142	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1143	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1144	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1145	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1146	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1147	C₃H₅OH	Cyclopropanol	¹A	C₁
1148	C₃H₆O	2-Propen-1-ol	¹A	C₁
1149	C₃H₆O	Acetone enol	¹A^'	C_s
1150	C₃H₆O	Oxetane	¹A₁	C_2v
1151	C₃H₆O	Oxetane	¹A^'	C_s
1152	CH₃COCH₃^-	acetone anion	²A^'	C_s
1153	C₃H₆S	Thiirane, methyl-	¹A	C₁
1154	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1155	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1156	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1157	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1158	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1159	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1160	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1161	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1162	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1163	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1164	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1165	FNO₂	Nitryl fluoride	¹A₁	C_2v
1166	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1167	ClNO₂	Nitryl chloride	¹A₁	C_2v
1168	ClONO	chlorine nitrite	¹A^'	CS cis
1169	BrONO	Bromine nitrite	¹A^'	CS trans
1170	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1171	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1172	Cl₂CS	Thiophosgene	¹A₁	C_2v
1173	COBr₂	Carbonic dibromide	¹A₁	C_2v
1174	BF₃	Borane, trifluoro-	¹A^'	D_3h
1175	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1176	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1177	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1178	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1179	BF₃⁺	boron trifluoride cation
1180	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1181	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1182	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1183	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1184	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1185	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1186	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1187	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1188	BBr₃	Boron tribromide	¹A₁^'	D_3h
1189	ClO₃^-	chlorate anion	¹A₁	C_3v
1190	CF₃	Trifluoromethyl radical	²A₁	C_3v
1191	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1192	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1193	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1194	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1195	CCl₃	Trichloromethyl radical	²A₁	C₃
1196	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1197	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1198	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1199	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1200	FOOF	Perfluoroperoxide	¹A	C₂
1201	ClO₂F	Chloryl fluoride	¹A^'	C_s
1202	F₂SO	Thionyl Fluoride	¹A^'	C_s
1203	ClOOCl	Dichlorine dioxide	¹A	C₂
1204	FSSF	Difluorodisulfane	¹A	C₂
1205	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1206	SOCl₂	thionyl chloride	¹A^'	C_s
1207	SeOCl₂	selenium oxychloride	¹A^'	C_s
1208	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1209	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1210	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1211	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1212	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1213	NCl₃	nitrogen trichloride	¹A₁	C_3v
1214	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1215	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1216	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1217	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1218	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1219	ClSSCl	Disulfur dichloride	¹A	C₂
1220	SF₃	Sulfur trifluoride	²A^'	C_s
1221	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1222	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1223	BrF₃	Bromine trifluoride	¹A₁	C_2v
1224	HClO₃	Chloric Acid	¹A^'	C_s
1225	HClO₃	Chloric Acid	¹A	C₁
1226	CDCl₃	trichloromethane-d	¹A₁	C_3v
1227	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1228	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1229	CHFClBr	fluorochlorobromomethane	¹A	C₁
1230	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1231	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1232	AsF₃H⁺	Arsenic trifluoride, protonated
1233	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1234	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1235	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1236	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1237	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1238	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1239	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1240	CH₃COF	Acetyl fluoride	¹A^'	NULL
1241	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1242	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1243	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1244	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1245	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1246	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1247	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1248	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1249	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1250	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1251	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1252	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1253	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1254	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1255	B₅H₉	pentaborane9
1256	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1257	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1258	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1259	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1260	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1261	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1262	C₅H₆	Propellane	¹A₁	D_3h
1263	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1264	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1265	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1266	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1267	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1268	C₅H₈	1,4-Pentadiene	¹A	C₂
1269	C₅H₈	1-pentyne	¹A^'	C_s
1270	C₅H₈	2,3-Pentadiene	¹A	C₁
1271	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1272	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1273	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1274	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1275	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1276	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1277	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1278	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1279	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1280	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1281	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1282	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1283	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1284	C₄H₄N	pyrrolide radical	²A₂	C_2v
1285	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1286	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1287	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1288	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1289	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1290	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1291	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1292	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1293	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1294	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1295	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1296	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1297	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1298	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1299	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1300	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1301	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1302	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1303	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1304	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1305	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1306	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1307	PO₄^---	phosphate	¹A₁	T_d
1308	SO₄^--	sulfate	¹A₁	T_d
1309	HOONO₂	peroxy nitric acid	¹A	C₁
1310	HSO₄^-	bisulfate anion	¹A^'	C_s
1311	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1312	CHOCOOH	oxo acetic acid	¹A^'	C_s
1313	H₂SO₄	Sulfuric acid	¹A	C₁
1314	H₂SeO₄	Selenic acid	¹A	C₂
1315	C₃H₃NO	Oxazole	¹A^'	C_s
1316	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1317	H₃PO₄	Phosphoric Acid	¹A	C₃
1318	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1319	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1320	C₃H₄O₂	propanedial	¹A	C₁
1321	C₃H₄O₂	propenalol	¹A^'	C_s
1322	HOCHCCHOH	allenediol	¹A	C₂
1323	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1324	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1325	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1326	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1327	C₄H₆O	cis-2-butenal	¹A	C_s
1328	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1329	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1330	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1331	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1332	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1333	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1334	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1335	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1336	CH₂CHSCHCH₂	Divinyl sulfide
1337	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1338	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1339	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1340	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1341	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1342	C₃H₇NO	dimethylformamide	¹A^'	C_s
1343	C₄H₈O	Cyclobutanol	¹A^'	C₁
1344	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1345	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1346	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1347	C₄H₁₀O	1-Butanol	¹A^'	C_s
1348	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1349	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1350	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1351	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1352	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1353	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1354	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1355	FNO₃	Fluorine nitrate	¹A^'	C_s
1356	ClONO₂	Chlorine nitrate	¹A^'	C_s
1357	BrONO₂	Bromine nitrate	¹A^'	C_s
1358	ClO₄^-	perchlorate anion	¹A₁	T_d
1359	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1360	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1361	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1362	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1363	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1364	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1365	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1366	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1367	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1368	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1369	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1370	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1371	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1372	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1373	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1374	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1375	CBr₄	Carbon tetrabromide	¹A₁	T_d
1376	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1377	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1378	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1379	HClO₄	perchloric acid	¹A	C_s
1380	HSO₃F	Fluorosulfonic acid	¹A	C₁
1381	CF₃OH	trifluoromethanol	¹A^'	C_s
1382	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1383	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1384	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1385	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1386	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1387	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1388	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1389	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1390	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1391	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1392	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1393	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1394	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1395	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1396	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1397	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1398	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1399	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1400	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1401	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1402	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1403	C₆H₄	Benzyne	¹A₁	C_2v
1404	C₆H₅	phenyl	²A₁	C_2v
1405	C₆H₅^-	phenyl anion	¹A₁	C_2v
1406	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1407	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1408	C₆H₆	Benzvalene	¹A₁	C_2v
1409	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1410	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1411	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1412	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1413	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1414	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1415	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1416	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1417	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1418	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1419	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1420	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1421	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1422	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1423	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1424	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1425	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1426	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1427	C₆H₁₀	1-Hexyne	¹A^'	C_s
1428	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1429	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1430	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1431	C₆H₁₀	2-Hexyne	¹A^'	C₁
1432	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1433	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1434	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1435	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1436	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1437	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1438	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1439	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1440	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1441	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1442	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1443	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1444	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1445	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1446	C₆H₁₂	hex-1-ene	¹A^'	C_s
1447	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1448	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1449	CH₃N₅	5-Aminotetrazole	¹A	C₁
1450	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1451	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1452	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1453	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1454	B₃N₃H₆	borazine	¹A₁^'	D_3h
1455	C₆H₆	Fulvene	¹A₁	C_2v
1456	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1457	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1458	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1459	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1460	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1461	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1462	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1463	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1464	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1465	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1466	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1467	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1468	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1469	C₂O₄^--	oxalate anion	¹A₁	D_2d
1470	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1471	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1472	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1473	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1474	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1475	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1476	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1477	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1478	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1479	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1480	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1481	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1482	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1483	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1484	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1485	C₄H₅NS	4-Methylthiazole	¹A	C₁
1486	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1487	C₅H₆O	2H-Pyran
1488	C₅H₆O	2-methylfuran	¹A^'	C_s
1489	C₅H₆O	3-Methylfuran	¹A^'	C_s
1490	C₅H₆O	Pentadienal
1491	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1492	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1493	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1494	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1495	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1496	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1497	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1498	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1499	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1500	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1501	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1502	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1503	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1504	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1505	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1506	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1507	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1508	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1509	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1510	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1511	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1512	C₃H₇ONO	Propyl nitrite	¹A	C₁
1513	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1514	C₅H₈O	Cyclopentanone	¹A	C₂
1515	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1516	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1517	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1518	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1519	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1520	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1521	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1522	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1523	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1524	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1525	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1526	C₄H₉NO	Butanamide	¹A	C₁
1527	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1528	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1529	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1530	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1531	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1532	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1533	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1534	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1535	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1536	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1537	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1538	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1539	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1540	C₅H₁₂O	2-Pentanol	¹A	C₁
1541	C₅H₁₂O	3-Pentanol	¹A	C₁
1542	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1543	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1544	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1545	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1546	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1547	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
1548	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1549	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1550	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1551	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1552	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1553	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1554	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1555	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1556	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1557	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1558	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1559	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1560	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1561	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1562	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1563	SF₅	Sulfur pentafluoride	²A₁	C_4v
1564	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1565	BrF₅	bromine pentafluoride	¹A₁	C_4v
1566	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1567	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1568	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1569	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1570	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1571	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1572	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1573	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1574	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1575	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1576	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1577	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1578	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1579	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1580	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1581	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1582	C₄H₈O₂	Butanoic acid	¹A	C₁
1583	C₆H₅CH₂	benzyl radical	²B₁	C_s
1584	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1585	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1586	C₇H₈	Norbornadiene	¹A₁	C_2v
1587	C₇H₁₄	cycloheptane	¹A	C₂
1588	C₇H₁₆	2-methylhexane	¹A	C₁
1589	C₇H₁₆	3-methylhexane	¹A	C₁
1590	C₆H₁₅N	triethylamine	¹A	C₃
1591	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1592	C₅H₄O₂	furfural	¹A^'	OCCO cis
1593	C₅H₄O₂	furfural	¹A^'	OCCO trans
1594	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1595	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
1596	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
1597	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
1598	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
1599	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
1600	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
1601	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
1602	C₅H₅NO	4-Pyridinol	¹A^'	C_s
1603	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
1604	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1605	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1606	C₇H₁₀	Norbornene
1607	C₆H₁₂O	Oxepane
1608	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1609	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1610	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1611	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1612	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1613	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1614	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1615	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1616	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1617	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1618	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1619	C₈H₆	Calicene	¹A₁	C_2v
1620	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1621	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1622	C₈H₆	Pentalene	¹A_g	C_2h
1623	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1624	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1625	C₈H₁₆	cyclooctane	¹A₁	D_4d
1626	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1627	S₄N₄	Tetrasulfur tetranitride
1628	S₈	Octasulfur	¹A₁	D_4d
1629	C₅H₉NO₂	Proline	¹A	C₁
1630	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1631	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1632	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1633	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1634	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1635	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1636	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1637	C₆H₄Cl₂	1,4-dichlorobenzene
1638	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1639	C₉H₈	Indene	¹A^'	C_s
1640	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1641	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1642	C₉H₂₀	Nonane	¹A₁	C_2v
1643	C(CN)₄	tetracyanomethane	¹A₁	T_d
1644	C₅H₄N₄	purine	¹A	C_s
1645	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1646	CH₃COC₆H₅	acetophenone	¹A	C₁
1647	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1648	C₃F₆	hexafluoropropene
1649	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1650	C₈H₁₈O	1-Octanol
1651	C₁₀H₈	Azulene	¹A₁	C_2v
1652	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1653	C₁₀H₂₂	Decane	¹A_G	C_2h
1654	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1655	C₄F₆	perfluorobutadiene	¹A	C₂
1656	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1657	C₃F₈	perfluoropropane	¹A₁	C_2v
1658	C₁₂H₈	biphenylene	¹A_g	D_2h
1659	C₁₂H₁₀	Heptalene	¹A	C₂
1660	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1661	S₂F₁₀	disulphur decafluoride
1662	C₁₄H₁₀	Anthracene	¹A_g	D_2h
1663	C₁₄H₁₄	Bibenzyl	¹A	C₂
1664	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1665	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1666	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1667	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1668	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1669	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	NaH^-	sodium hydride anion	nah-
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	ZnH⁺	Zinc, protonated	znh+
8	BH⁺	boron monohydride cation	bh+
9	Ti^-	Titanium atom anion	ti-
10	Ti⁺	Titanium atom cation	ti+
11	Sn	Tin atom	sn
12	Sn⁺	Tin cation	sn+
13	CH₂^-	methylene anion	ch2-
14	CH₄	Methane	ch4
15	CH₄⁺	Methane cation	ch4+
16	SiH₂D₂	silane-d2	sih2d2
17	SiH₄⁺	Silane cation	sih4+
18	SnH₄	Stannane	snh4
19	SiH₅⁺	Silane, protonated	sih5+
20	N	Nitrogen atom	n
21	As	Arsenic atomic	as
22	Sb	Antimony atom	sb
23	SbH	Antimony monohydride	sbh
24	AsH₃⁺	Arsine cation	ash3+
25	SbH₃	Stibine	sbh3
26	AsH₄⁺	Arsonium	ash4+
27	NH₄	Ammonium radical	nh4
28	PH₄	Phosphoranyl radical	ph4
29	Cr	Chromium atom	cr
30	Te	Tellurium atom	te
31	Te⁺	Tellurium atom cation	te+
32	TeH	Telluryl radical	teh
33	H₂O^-	water anion	h2o-
34	H₂O⁺	water cation	h2o+
35	H₂Te	Hydrogen Telluride	h2te
36	Mn	Manganese atom	mn
37	I	Iodine atom	iodine
38	I^-	Iodine atom anion	iodine-
39	I⁺	Iodine atom cation	iodine+
40	HI	Hydrogen iodide	hi
41	HI⁺	Hydrogen iodide cation	hi+
42	H₂I⁺	Iodonium	h2i+
43	Fe	Iron atom	fe
44	Xe	Xenon atom	xe
45	HeLi⁺	Helium Lithium cation	heli+
46	XeH⁺	Xenon, protonated	xeh+
47	Co	Cobalt atom	cobalt
48	Ni	Nickel atom	ni
49	Li₂⁺	lithium diatomic cation	li2+
50	Cu₂	Copper diatomic	cu2
51	LiAl	Lithium Aluminum	lial
52	B₂^-	Boron diatomic anion	b2-
53	HBBH	Diborane(2)	hbbh
54	B₂H₆⁺	Diborane cation	b2h6
55	CaC	Calcium monocarbide	cac
56	SiGe	Silicon Germanium	sige
57	C₂H₂	Acetylene	c2h2
58	C₂H₂⁺	acetylene cation	c2h2+
59	H₂CC^-	vinylidene anion	h2cc-
60	HCCH^-	acetylene anion	c2h2-
61	Si₂H₂	disilyne	si2h2
62	CuCH₃	monomethyl copper	cuch3
63	C₂H₄	Ethylene	c2h4
64	Si₂H₄	Disilene	si2h4
65	LiP	Lithium monophosphide	lip
66	MgN	Magnesium Nitride	mgn
67	BN^-	boron nitride anion	bn-
68	BN⁺	boron nitride cation	bn+
69	TiN	Titanium mononitride	tin
70	SbN	Antimony nitride	sbn
71	HCN^-	Hydrogen cyanide anion	hcn-
72	HNC⁺	hydrogen isocyanide cation	hnc+
73	HCP⁺	Phosphaethyne cation	hcp+
74	LiNH₂	lithium amide	linh2
75	H₂NN	Isodiazene	h2nn
76	CH₂NH⁺	Methanimine cation	ch2nh+
77	CHNH₂	aminomethylene	chnh2
78	CHNH₂⁺	Aminocarbene cation	chnh2+
79	BH₂NH₂	Boranamine	bh2nh2
80	N₂H₄	Hydrazine	n2h4
81	CH₃NH₂	methyl amine	ch3nh2
82	SiH₃NH₂	Silane, amino	sih3nh2
83	BH₃PH₃	borane phosphine	bh3ph3
84	N₂H₇⁺	ammonia ammonium dimer	n2h7+
85	LiSe	Lithium monoselenide	lise
86	GaS	Gallium monosulfide	gas
87	BO⁺	boron monoxide cation	bo+
88	SiSe	Silicon Monoselenide	sise
89	SiSe⁺	Silicon Monoselenide cation	sise+
90	GeSe	Germanium monoselenide	gese
91	O₂^--	dioxygen dianion	o2--
92	TeO	Tellurium monoxide	teo
93	Te₂	Tellurium diatomic	te2
94	CaOH	Calcium monohydroxide	caoh
95	COH	Hydroxymethylidyne	coh
96	HNO^-	Nitrosyl hydride anion	hno-
97	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
98	SOH	Sulfur Hydroxide	soh
99	SOH⁺	Sulfur Monoxide, protonated	soh+
100	H₂CO	Formaldehyde	h2co
101	H₂CO⁺	formaldehyde cation	h2co+
102	H₂CSe	Selenoformaldehyde	h2cse
103	H₂OO	water oxide	h2oo
104	HOSH	hydrogen thioperoxide	hosh
105	H₂Se₂	hydrogen diselenide	h2se2
106	NH₂OH⁺	Hydroxylamine cation	nh2oh+
107	NH₂SH	Thiohydroxylamine	nh2sh
108	NH₃S	sulfidoazane	nh3s
109	SiH₃OH	silanol	sih3oh
110	CH₃SeH	Methane selenol	ch3seh
111	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
112	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
113	H₂ONH₃	Water Ammonia Dimer	h2onh3
114	LiI	Lithium Iodide	lii
115	NaI	Sodium Iodide	nai
116	KI	Potassium Iodide	ki
117	ZnF^-	Zinc monofluoride anion	znf-
118	ZnF⁺	Zinc monofluoride cation	znf+
119	CaBr	Calcium monobromide	cabr
120	BF^-	Boron monofluoride anion	bf-
121	BF⁺	Boron monofluoride cation	bf+
122	AlBr	Aluminum monobromide	albr
123	AlI	Aluminum monoiodide	ali
124	GaBr	Gallium monobromide	gabr
125	CF⁺	carbon monofluoride cation	cf+
126	GeF	Germanium monofluoride	gef
127	GeCl⁺	Germanium monochloride cation	gecl+
128	SiBr⁺	Silicon monobromide cation	sibr+
129	NF^-	nitrogen monofluorine anion	nf-
130	NF⁺	nitrogen monofluoirde cation	nf+
131	PBr	Phosphorus monobromide	pbr
132	SbF	Antimony monofluoride	sbf
133	SbCl	Antimony monochloride	sbcl
134	FO^-	flourine oxide anion	fo-
135	FO⁺	fluorine monoxide cation	fo+
136	BrO⁺	Bromine monoxide cation	bro+
137	SBr	Sulfur monobromide radical	sbr
138	SBr⁺	Sulfur monobromide cation	sbr+
139	IO	Iodine monoxide	io
140	SeBr	Selenium monobromide	sebr
141	IF	Iodine monofluoride	if
142	ICl	Iodine monochloride	icl
143	IBr	Iodine monobromide	ibr
144	I₂	Iodine diatomic	i2
145	I₂⁺	Iodine diatomic cation	i2+
146	HSiF	fluorosilylene	hsif
147	HSiCl	Chlorosilylene	hsicl
148	HSiBr	monobromosilylene	hsibr
149	HOCl⁺	hypochlorous acid cation	hocl+
150	HOI	Hypoiodous acid	hoi
151	FHF	Hydrogen difluoride	fhf
152	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
153	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
154	CH₂F⁺	fluoromethyl cation	ch2f+
155	CH₂Cl⁺	chloromethyl cation	ch2cl+
156	NH₂Cl	chloramine	nh2cl
157	H₂F₂	Hydrogen fluoride dimer	h2f2
158	CH₃F⁺	methyl fluoride cation	ch3f+
159	CH₃Cl	Methyl chloride	ch3cl
160	CH₃Cl⁺	Methyl chloride cation	ch3cl+
161	CH₃Br	methyl bromide	ch3br
162	GeH₃F	monofluorogermane	geh3f
163	GeH₃Cl	monochlorogermane	geh3cl
164	CH₃I	methyl iodide	ch3i
165	SiH₃I	Silyl Iodide	sih3i
166	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
167	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
168	NH₄Cl	Ammonium chloride	nh4cl
169	LiNe⁺	Lithium Neon cation	line+
170	SiC₂	Silicon dicarbide	sic2
171	C₃H₄	cyclopropene	cprop
172	CH₃CCH	propyne	propyne
173	C₃H₆	Cyclopropane	c3h6
174	CH₂CHCH₃	Propene	propene
175	Si₃H₈	trisilane	si3h8
176	CuCN	Copper cyanide	cucn
177	AlCN	Aluminum monocyanide	alcn
178	AlNC	Aluminum isocyanide	alnc
179	CNN	Diazocarbene	cnn
180	N₃^-	azide anion	n3-
181	HCNN	diazomethyl radical	hcnn
182	HN₃⁺	Hydrazoic acid cation	hn3+
183	CH₂NN	diazomethane	ch2nn
184	HNNNH⁺	1,2-Triazadienium	n2h3+
185	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
186	CH₃CN⁺	Acetonitrile cation	ch3cn+
187	HCNCH₂⁺	2H-Azirine cation	hcnch2+
188	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
189	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
190	NHCHNH₂	aminomethanimine	cn2h4
191	C₂H₅N	Aziridine	c2h5n
192	NH₂BHNH₂	diaminoborane	nh2bhnh2
193	CH₃NHCH₃	Dimethylamine	ch3nhch3
194	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
195	Na₂S	Sodium sulfide	na2s
196	LiO₂	Lithium dioxide	lio2
197	NaO₂	Sodium superoxide	nao2
198	CO₂	Carbon dioxide	co2
199	CO₂^-	Carbon dioxide anion	co2-
200	CS₂	Carbon disulfide	cs2
201	CS₂⁺	Carbon disulfide cation	cs2+
202	SCSe	Carbon sulfide selenide	scse
203	SCTe	Carbon sulfide Telluride	scte
204	NSO	sulfinyl amidogen	NSO
205	SNO	Nitrogen oxide sulfide	sno
206	TeO₂	Tellurium Dioxide	teo2
207	CS₂H⁺	Carbon disulfide, protonated	cs2h+
208	HNCO	Isocyanic acid	hnco
209	HNCS	Isothiocyanic acid	hncs
210	HSCN	thiocyanic acid	hscn
211	HNNO	nitrosoazane	hnno
212	C₂H₂O	Oxirene	oxirene
213	CH₂CS	Thioketene	ch2cs
214	CH₂O₂	Dioxirane	diox
215	CH₃CO^-	Acetyl anion	ch3co-
216	CHSNH₂	thioformamide	chsnh2
217	NHCHSH	Methanimidothioic acid	nhchsh
218	C₂H₄O	Ethylene oxide	c2h4o
219	C₂H₄O⁺	ethylene oxide cation	c2h4o+
220	CH₃CHO	Acetaldehyde	ch3cho
221	CH₃CHO⁺	acetaldehyde cation	ch3cho+
222	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
223	CH₂CHSH	Ethenethiol	ch2chsh
224	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
225	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
226	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
227	HSCH₂SH	Methanedithiol	ch4s2
228	H₂OH₂CO	water formaldehyde dimer	h2oh2co
229	NH₂CH₂OH	aminomethanol	nh2ch2oh
230	CH₃CH₂OH	Ethanol	etoh
231	CH₃OCH₃	Dimethyl ether	meome
232	CH₃SCH₃	Dimethyl sulfide	mesme
233	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
234	CH₃OHH₂O	methanol water dimer	ch3ohh2o
235	H₂OCH₃OH	water methanol dimer	h2och3oh
236	ICN	Cyanogen iodide	icn
237	FBO	Boron monofluoride monoxide	fbo
238	BeBr₂	Beryllium bromide	bebr2
239	CaBr₂	Calcium dibromide	cabr2
240	OPCl	Phosphorus oxychloride	opcl
241	INO	Nitrosyl iodide	ino
242	FOO	Dioxygen monofluoride radical	foo
243	FOO⁺	Fluorine dioxide cation	foo+
244	BrOO	Bromine dioxide	broo
245	PF₂	Phosphorus difluoride	pf2
246	PF₂⁺	Phosphorus difluoride cation	pf2+
247	SeF₂	Selenium difluoride	sef2
248	SeCl₂	Selenium Dichloride	secl2
249	SBr₂	Sulfur dibromide	sbr2
250	SeBr₂	Selenium dibromide	sebr2
251	Br₃^-	tribromide anion	br3-
252	I₃^-	triiodide	i3-
253	SFCl	Sulfur chloride fluoride	sfcl
254	CHF₂⁺	difluoromethyl cation	chf2+
255	CHFCl	Chlorofluoromethyl radical	chfcl
256	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
257	CHCl₂⁺	dichloromethyl cation	chcl2+
258	CHBr₂	dibromomethyl radical	chbr2
259	NHF₂	difluoramine	nhf2
260	NHCl₂	dichloroamine	nhcl2
261	CH₂F₂	Methane, difluoro-	ch2f2
262	SiH₂F₂	difluorosilane	sih2f2
263	CH₂Cl₂	Methylene chloride	ch2cl2
264	CH₂FI	fluoroiodomethane	ch2fi
265	CH₂Br₂	dibromomethane	ch2br2
266	CH₂ClI	chloroiodomethane	ch2cli
267	CH₂BrI	bromoiodomethane	ch2bri
268	CH₂I₂	Diiodomethane	ch2i2
269	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
270	CH₂CHF	Ethene, fluoro-	ch2chf
271	CH₂CHF⁺	fluoroethene cation	ch2chf+
272	C₂H₃Cl	Ethene, chloro-	ch2chcl
273	C₂H₃I	Vinyl iodide	c2h3i
274	CH₂FOH	fluoromethanol	ch2foh
275	C₂H₅F	fluoroethane	c2h5f
276	CH₃CH₂Cl	Ethyl chloride	c2h5cl
277	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
278	C₂H₅Br	Ethyl bromide	etbr
279	C₂H₅I	Ethyl iodide	c2h5i
280	XeF₂	Xenon difluoride	xef2
281	C₄H₄	Tetrahedrane	c4h4
282	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
283	B(CH₃)₃	trimethylborane	bme3
284	Al(CH₃)₃	trimethyl aluminum	tma
285	CH₃CH(CH₃)CH₃	Isobutane	isobutane
286	SiH(CH₃)₃	trimethylsilane	trimsi
287	H₂CNCN	cyanamide, methylene	ch2ncn
288	HNCCNH	Ethenediimine	hnccnh
289	C₃H₃N	acrylonitrile	ch2chcn
290	C₂H₅CN	ethyl cyanide	c2h5cn
291	H₂NCHCHNH₂	diaminoethylene	dae
292	C₃H₇N	Azetidine	azet
293	C₄H₈	cyclobutane	cbutane
294	C₂H₈N₂	Ethylenediamine	ethdiam
295	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
296	N(CH₃)₃	Trimethylamine	trimeam
297	N(SiH₃)₃	trisilylamine	tsa
298	As(CH₃)₃	trimethyl arsine	tmas
299	Li₂O₂	dilithium dioxide	li2o2
300	Na₂O₂	disodium dioxide	na2o2
301	K₂O₂	dipotassium dioxide	k2o2
302	CO₃	Carbon trioxide	co3
303	CS₃^--	Carbonotrithioate	cs3--
304	SO₃^--	Sulfate dianion	so3--
305	S₄	Sulfur tetramer	s4
306	TeO₃	Tellurium trioxide	teo3
307	HCO₃^-	bicarbonate anion	hco3-
308	C₂H₂CO	cyclopropenone	c2h2co
309	C₃H₂O	Propadienal	c3h2o
310	HCCCHO	2-propynal	hcccho
311	C₂H₂O₂	Ethanedial	c2h2o2
312	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
313	H₂CS₃	thiocarbonic acid	h2cs3
314	C₂H₃NO	Nitrosoethylene	c2h3no
315	CH₃NCO	methylisocyante	ch3nco
316	HOCH₂CN	cyanomethanol	hoch2cn
317	CH₃COO^-	acetate anion	ch3coo-
318	CH₃NO₂	Methane, nitro-	ch3no2
319	H₃AlO₃	Aluminum hydroxide	h3alo3
320	C₃H₄O	2-Propyn-1-ol	c107197
321	CH₂CHCHO	Acrolein	c3h4o
322	NH₂CONH₂⁺	Urea cation	urea+
323	NH₂CSNH₂	Thiourea	thiourea
324	CH₃COOH	Acetic acid	ch3cooh
325	CH₃OCHO	methyl formate	ch3ocho
326	CHOCH₂OH	hydroxy acetaldehyde	haa
327	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
328	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
329	HCOOHH₂O	Formic acid water dimer	hcoohh2o
330	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
331	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
332	CH₃C(OH)=NH	Ethaninidic acid	eia
333	CH₃CONH₂	Acetamide	acetamide
334	CH₃CSNH₂	Ethanethioamide	ch3csnh2
335	C₃H₆O	Propylene oxide	prox
336	CH₃CH₂CHO	Propanal	propanal
337	CH₃COCH₃	Acetone	acetone
338	C₃H₆S	Thietane	thietane
339	C₂H₆O₂	1,2-Ethanediol	ethdiol
340	CH₃SOCH₃	Dimethyl sulfoxide	dmso
341	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
342	C₃H₇OH	1-Propanol	proh
343	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
344	C₃H₇SH	1-Propanethiol	prsh
345	CH₃CHSHCH₃	2-Propanethiol	isoprsh
346	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
347	Li₂F₂	Lithium fluoride dimer	li2f2
348	Na₂F₂	Sodium Fluoride Dimer	na2f2
349	CF₂O	Carbonic difluoride	f2co
350	CF₂O⁺	Carbonic difluoride cation	f2co+
351	COFCl	Carbonic chloride fluoride	cofcl
352	CCl₂O	Phosgene	cl2co
353	BClF₂	Chlorodifluoroborane	bclf2
354	BCl₃⁺	Boron Trichloride cation	bcl3+
355	AlBr₃	Aluminum Bromide	albr3
356	ClO₃	Chlorine trioxide	clo3
357	BrO₃^-	Bromate anion	bro3-
358	CF₂Cl	difluorochloromethyl radical	cf2cl
359	CFCl₂	dichlorofluoromethyl radical	cfcl2
360	CBr₃	tribromomethyl radical	cbr3
361	SSCl₂	Thiothionyl chloride	sscl2
362	SbF₃	Antimony Trifluoride	sbf3
363	SbCl₃	Antimony Trichloride	sbcl3
364	AsBr₃	Arsenic tribromide	asbr3
365	NI₃	Nitrogen triiodide	ni3
366	PI₃	Phosphorus triiodide	pi3
367	IF₃	iodone trifluoride	if3
368	CHF₃	Methane, trifluoro-	chf3
369	CHF₂Cl	difluorochloromethane	chf2cl
370	SiHF₃	trifluorosilane	sihf3
371	CHFCl₂	fluorodichloromethane	chfcl2
372	CHCl₃	Chloroform	chcl3
373	CHF₂I	difluoroiodomethane	chf2i
374	CHBr₂F	dibromofluoromethane	chbr2f
375	CHFClI	fluorochloroiodomethane	chfcli
376	CHCl₂I	dichloroiodomethane	chcl2i
377	CHClBr₂	Methane, dibromochloro-	chclbr2
378	CHBr₃	bromoform	chbr3
379	CHI₃	Iodoform	chi3
380	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
381	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
382	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
383	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
384	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
385	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
386	CH₂ClCHO	chloroacetaldehyde	ch2clcho
387	CH₃COCl	Acetyl Chloride	ch3cocl
388	C₂H₄F₂	1,2-difluoroethane	c2h4f2
389	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
390	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
391	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
392	CH₂CFCH₃	2-fluoropropene	2fpro
393	CH₂CHCH₂F	Allyl Fluoride	allylf
394	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
395	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
396	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
397	CH₃CH₂CH₂Br	n-propyl bromide	prbr
398	CH₃CHBrCH₃	i-propyl bromide	iprbr
399	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
400	C₅H₄	pentatetraene	ptrene
401	C₅H₅^-	cylopentadienyl anion	c5h5-
402	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
403	C₅H₇	1,3-pentadienyl radical	pdyl
404	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
405	C₅H₈	Bicyclo[1.1.1]pentane	bcp
406	C₅H₈	Cyclopentene	c142290
407	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
408	C₅H₁₀	Cyclopentane	c287923
409	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
410	C₅H₁₂	Butane, 2-methyl-	buta2
411	C₅H₁₂	Pentane	pentane
412	Si(CH₃)₄	tetramethylsilane	tms
413	C₃H₂N₂	Malononitrile	c3h2n2
414	C₂H₃N₃	1H-1,2,4-Triazole	c288880
415	C₃H₄N₂	1H-Pyrazole	1hpyraz
416	C₄H₅N	2H-pyrrole	pyrrole2
417	C₄H₅N	3H-pyrrole	pyrrole3
418	C₄H₅N	Pyrrole	pyrrole
419	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
420	C₃H₆N₂	3-Aminopropionitrile	c151188
421	C₅H₈	Bicyclo[2.1.0]pentane	c185944
422	C₅H₈	Spiropentane	c157404
423	C₄H₉N	Pyrrolidine	pyrrolidine
424	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
425	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
426	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
427	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
428	B₂O₃	diboron trioxide	b2o3
429	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
430	CHOOCHO	diformyl ether	choocho
431	C₃H₃NO	Isoxazole	isox
432	C₃H₃NS	Thiazole	thiazole
433	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
434	C₄H₄O	Furan	furan
435	C₄H₄O⁺	Furan cation	furan+
436	C₄H₄S	Thiophene	furans
437	C₄H₄Se	selenophene	c4h4se
438	C₃H₄O₂	β–Propiolactone	beta
439	C₃H₄O₂	2-Propenoic acid	propenoic2
440	C₂H₄O₃	trioxolane124	triox
441	HOCH₂COOH	Hydroxyacetic acid	hac
442	CH₂CHCONH₂	Acrylamide	c79061
443	CH₅N₃S	Hydrazinecarbothioamide	c79196
444	H₂NCH₂COOH	Glycine	glycine
445	CH₃COOCH₃	methyl acetate	aame
446	HCOOC₂H₅	Ethyl formate	faee
447	C₃H₇NO	Propanamide	propanam
448	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
449	C₄H₈O	Furan, tetrahydro-	thf
450	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
451	CH₃COCH₂CH₃	2-Butanone	buta2one
452	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
453	CHOCH₂CH₂CH₃	Butanal	butanal
454	C₃H₈O₂	Methane, dimethoxy-	c109875
455	C₃H₈O₂	Propylene glycol	c57556
456	C₃H₈S₂	1,3-Propanedithiol	c109808
457	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
458	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
459	C₄H₁₀O	Ethoxy ethane	etoet
460	C₄H₁₀O⁺	1-Butanol cation	butanol1+
461	C₂H₅SC₂H₅	Diethyl sulfide	etset
462	C₄H₉SH	1-Butanethiol	bush
463	TiCl₄	Titanium tetrachloride	ticl4
464	CF₄	Carbon tetrafluoride	cf4
465	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
466	CF₂Cl₂	difluorodichloromethane	cf2cl2
467	CFCl₃	Trichloromonofluoromethane	cfcl3
468	CCl₄	Carbon tetrachloride	ccl4
469	CCl₄⁺	Carbon tetrachloride cation	ccl4+
470	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
471	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
472	CF₃I	trifluoroiodomethane	cf3i
473	CBrCl₃	Methane, bromotrichloro-	cbrcl3
474	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
475	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
476	CCl₃I	trichloroiodomethane	ccl3i
477	CFClBrI	fluorochlorobromoiodomethane	cfclbri
478	CF₂I₂	difluorodiiodomethane	cf2i2
479	CCl₂I₂	dichlorodiiodomethane	ccl2i2
480	CBr₃I	tribromoiododmethane	cbr3i
481	GeBr₄	Germanium tetrabromide	gebr4
482	CI₄	tetraiodomethane	ci4
483	SiI₄	silicon tetraiodide	sii4
484	SeF₄	Selenium tetrafluoride	sef4
485	SCl₄	Sulfur tetrachloride	scl4
486	C₂HF₃	Trifluoroethylene	c2hf3
487	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
488	CHClCCl₂	Trichloroethylene	chclccl2
489	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
490	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
491	CHClCCHCl	1,3-dichloroallene	chclcchcl
492	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
493	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
494	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
495	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
496	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
497	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
498	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
499	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
500	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
501	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
502	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
503	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
504	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
505	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
506	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
507	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
508	C₄H₉F	1-fluorobutane	butaf1
509	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
510	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
511	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
512	XeF₄	Xenon tetrafluoride	xef4
513	C₂H₂N₂O	Furazan	furazan
514	C₆H₆	Prismane	prismane
515	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
516	C₆H₆	Benzene	benzene
517	C₆H₆	Dewar Benzene	dewar
518	C₆H₆⁺	Benzene cation	c6h6+
519	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
520	C₆H₁₀	cyclohexene	cyclohexene
521	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
522	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
523	C₆H₁₂	3-methylenepentane	c760214
524	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
525	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
526	C₆H₁₂	Cyclohexane	cyclohexane
527	C₆H₁₂	Cyclopentane, methyl-	c96377
528	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
529	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
530	C₆H₁₄	Hexane	hexane
531	C₆H₁₄	Pentane, 2-methyl-	penta2
532	C₆H₁₄	Pentane, 3-methyl-	penta3
533	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
534	C₂H₂N₄	sym-tetrazine	ttz
535	C₃H₃N₃	1,3,5-Triazine	triazine135
536	C₄H₄N₂	1,3-Diazine	diazine13
537	C₄H₄N₂	Pyrazine	pyrazine
538	C₄H₄N₂	Pyridazine	pyridazine
539	C₄H₄N₂	Succinonitrile	c110612
540	C₅H₅N	E-2,4-pentadienenitrile	bdcn
541	C₅H₅N	Pyridine	pyridine
542	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
543	C₅H₉N	Pentanenitrile	c110598
544	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
545	C₅H₁₁N	Piperidine	piper
546	Li₂CO₃	Lithium Carbonate	li2co3
547	C₃H₂O₃	vinylene carbonate	vica
548	C₄H₄O₂	2(5H)-Furanone	furanone
549	C₄H₆O₂	γ–Butyrolactone	c96480
550	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
551	C₃H₆O₃	1,3,5-Trioxane	trioxane
552	C₄H₇NO	Methacrylamide	c79390
553	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
554	CH₃CH(NH₂)COOH	Alanine	alanine
555	CH₃NHCH₂COOH	Sarcosine	sarcosine
556	NH₂CH₂CH₂COOH	β–alanine	betaalanine
557	NH₂COOC₂H₅	Urethane	urethane
558	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
559	C₄H₈O₂	1,4-Dioxane	dioxan14
560	C₃H₈O₃	1,2,3-Propanetriol	glycerin
561	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
562	C₅H₁₀O	2-Pentanone	mpk
563	C₅H₁₀O	3-Pentanone	dek
564	C₅H₁₀O	Cyclopentanol	c96413
565	C₅H₁₀O	Pentanal	pal
566	C₄H₁₀O₂	1,3-Butanediol	budiol13
567	C₄H₁₀O₂	1,4-Butanediol	budiol14
568	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
569	C₄H₁₀OS	Diethyl sulfoxide	c70291
570	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
571	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
572	C₅H₁₂O	1-Pentanol	pentanol1
573	C₅H₁₂S	1-Pentanethiol	c110667
574	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
575	C₄F₂	difluorobutadiyne	c4f2
576	CF₃CN	Acetonitrile, trifluoro-	cf3cn
577	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
578	C₂F₄	Tetrafluoroethylene	c2f4
579	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
580	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
581	C₂FCl₃	fluorotrichloroethene	c2fcl3
582	C₂Cl₄	Tetrachloroethylene	c2cl4
583	C₂Br₄	tetrabromoethene	c2br4
584	CF₃OF	Trifluoromethylhypofluorite	cf3of
585	SiF₅^-	silicon pentafluoride anion	sif5-
586	SbCl₅	Antimony pentachloride	sbcl5
587	IF₅	pentafluoroiodine	if5
588	CF₃CHO	trifluoroacetaldehyde	cf3cho
589	CCl₃CHO	trichloroacetaldehyde	ccl3cho
590	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
591	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
592	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
593	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
594	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
595	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
596	C₆H₅CH₃	toluene	toluene
597	C₇H₈	cycloheptatriene	cht
598	C₇H₈	Quadricyclane	qucy
599	C₇H₁₂	Norbornane	nor
600	C₇H₁₆	heptane	heptane
601	CH(CN)₃	tricyanomethane	mecn3
602	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
603	C₆H₇N	2-Methylpyridine	mp
604	C₆H₅NH₂	aniline	aniline
605	C₆H₁₃N	2-Methylpiperidine	pip2m
606	C₆H₁₃N	cyclohexanamine	cham
607	N₂O₅	Dinitrogen pentoxide	n2o5
608	C₄H₂O₃	Maleic Anhydride	malan
609	C₆H₅O	phenoxy radical	phenoxy
610	C₅H₅NO	2-Pyridinol	c109104
611	C₅H₅NO	3-Pyridinol	c109002
612	C₆H₅OH	phenol	phenol
613	C₆H₅SH	Benzenethiol	phsh
614	C₅H₈O₂	Acetylacetone	acac
615	C₄H₈O₂S	Sulfolane	sulfolane
616	CH(C₂H₃)₃	trivinyl methane	tvm
617	C₆H₁₀O	cyclohexanone	chexo
618	C₆H₁₂O	hexanal	c6h12o
619	F₂CCCF₂	tetrafluoroallene	pfa
620	CF₃COCl	trifluoroacetyl chloride	cf3cocl
621	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
622	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
623	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
624	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
625	C₆H₅Cl	chlorobenzene	bzcl
626	C₆H₅Br	bromobenzene	bzbr
627	C₆H₅CHCH₂	Styrene	styrene
628	C₈H₈	cubane	cubane
629	C₆H₅CH₂CH₃	Ethylbenzene	etbz
630	CH₃C₆H₄CH₃	meta-xylene	mxylene
631	CH₃C₆H₄CH₃	paraxylene	pxylene
632	C₈H₁₈	Octane	c8h18
633	C₆H₅CN	phenyl cyanide	phcn
634	C₆H₁₂N₂	Triethylenediamine	ted
635	C₄O₄^--	squarate dianion	c4o4--
636	C₆H₄O₂	parabenzoquinone	pbq
637	C₄H₄N₂O₂	Uracil	uracil
638	C₆H₅CHO	benzaldehyde	benzal
639	C₆H₅OCH₃	Anisole	anisole
640	C₆H₁₂O₂	Hexanoic acid	hexa
641	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
642	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
643	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
644	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
645	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
646	C₂F₆	hexafluoroethane	c2f6
647	C₂Cl₆	hexachloroethane	c2cl6
648	IF₇	Iodine heptafluoride	if7
649	C₆H₄F₂	metadifluorobenzene	mdfb
650	C₆H₄F₂	orthodifluorobenzene	odfb
651	C₈H₇N	Indole	indole
652	C₆H₅NO₂	Nitrobenzene	c6h5no2
653	C₆H₅COOH	benzoic acid	benzo
654	C₁₀H₈	naphthalene	naph
655	C₁₀H₁₀	bullvalene	bullv
656	C₁₀H₁₆	adamantane	adamantane
657	C₆N₄^-	tetracyanoethylene anion	tcne-
658	Fe(CO)₅	Iron pentacarbonyl	ipc
659	Fe(C₅H₅)₂	ferrocene	fecp2
660	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
661	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
662	C₁₂H₈	Acenaphthylene	acenaph
663	C₁₂H₁₀	biphenyl	biphenyl
664	C₆F₆	hexafluorobenzene	c6f6
665	C₁₃H₁₀	Fluorene	fluorene
666	C₁₄H₁₀	Phenanthrene	phenanthrene
667	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