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

List of which calculations are completed at LSDA /6-311G*

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	CaH₂	Calcium Hydride	¹A₁	C_2v
62	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
63	B	Boron atom	²P	K_h
64	B	Boron atom	⁴P	K_h
65	B^-	Boron atom anion	³P	K_h
66	B⁺	Boron atom cation	¹S	K_h
67	Al	Aluminum atom	²P	K_h
68	Al^-	Aluminum atom anion	³P	K_h
69	Al⁺	Aluminum atom cation	¹S	K_h
70	Sc	Scandium atom	²D	K_h
71	Sc⁺	Scandium cation	³D	K_h
72	Ga	Gallium atom	²P
73	Ga^-	Gallium atom anion	³P	O_h
74	Ga⁺	Gallium atom cation	¹S
75	BH	Boron monohydride	¹Σ	C_∞v
76	BH	Boron monohydride	³Π	C_∞v
77	BH^-	boron monohydride anion	²Π	C_∞v
78	BH^-	boron monohydride anion	⁴Σ	C_∞v
79	AlH	aluminum monohydride	¹Σ	C_∞v
80	AlH^-	aluminum monohydride anion	²Π	C_∞v
81	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
82	ScH	Scandium monohydride	¹Σ	C_∞v
83	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
84	GaH	Gallium monohydride	¹Σ	C_∞v
85	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
86	BH₂	boron dihydride	²A₁	C_2v
87	BH₂^-	boron dihydride anion	³B₁	C_2v
88	BH₂^-	boron dihydride anion	¹A₁	C_2v
89	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
90	AlH₂	aluminum dihydride	²A₁	C_2v
91	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
92	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
93	BH₃	boron trihydride	¹A₁^'	D_3h
94	BH₃^-	boron trihydride anion	²A₂^"	D_3h
95	BH₃⁺	boron trihydride cation	²E^'	D_3h
96	BH₃⁺	boron trihydride cation	²B₂	C_2v
97	AlH₃	aluminum trihydride	¹A₁^'	D_3h
98	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
99	AlH₃⁺	aluminum trihydride cation	²E	D_3h
100	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
101	ScH₃	Scandium trihydride	¹A₁^'	D_3h
102	ScH₃	Scandium trihydride	¹A₁	C_3v
103	GaH₃	Gallium trihydride	¹A₁^'	D_3h
104	BH₄	borohydride	²B₂	C_2v
105	BH₄^-	borohydride anion	¹A₁	T_d
106	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
107	C	Carbon atom	³P₀	K_h
108	C	Carbon atom	³P₁	K_h
109	C^-	Carbon atom anion	⁴S	K_h
110	C^-	Carbon atom anion	²D	K_h
111	C⁺	Carbon atom cation	²P	K_h
112	Si	Silicon atom	³P	K_h
113	Si	Silicon atom	¹S	K_h
114	Si^-	Silicon atom anion	⁴S	K_h
115	Si⁺	Silicon atom cation	²P	K_h
116	Ti	Titanium atom	³F	K_h
117	Ge	Germanium atom	³P	K_h
118	Ge^-	Germanium anion	⁴S	K_h
119	Ge⁺	Germanium cation	²P	K_h
120	CH	Methylidyne	²Π_1/2	C_∞v
121	CH	Methylidyne	⁴Σ^-	C_∞v
122	CH^-	methylidyne anion	³Σ	C_∞v
123	CH⁺	Methylidyne cation	¹Σ	C_∞v
124	SiH	Silylidyne	²Π	C_∞v
125	SiH^-	silicon monohydride anion	³Σ	C_∞v
126	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
127	GeH	germylidene	²Π	C_∞v
128	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
129	CH₂	Methylene	³B₁	C_2v
130	CH₂	Methylene	³Σ_G	D_∞h
131	CH₂	Methylene	¹A₁	C_2v
132	CH₂⁺	methylene cation	²A₁	C_2v
133	CH₂⁺	methylene cation	²Π	D_∞h
134	SiH₂	silicon dihydride	¹A₁	C_2v
135	SiH₂	silicon dihydride	³B₁	C_2v
136	SiH₂^-	silicon dihydride anion	²B₁	C_2v
137	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
138	GeH₂	germylene	¹A₁	C_2v
139	GeH₂^-	germylene anion	²B₁	C_2v
140	CH₃	Methyl radical	²A₁	D_3h
141	CH₃^-	methyl anion	¹A₁	C_3v
142	CH₃⁺	methyl cation	¹A₁^'	D_3h
143	SiH₃	Silyl radical	²A₁	C_3v
144	SiH₃^-	Silyl anion	¹A₁	C_3v
145	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
146	GeH₃	Germyl radical	²A₁	C_3v
147	GeH₃⁺	germyl cation	¹A₁^'	D_3h
148	CD₄	methane-d4	¹A₁	T_d
149	CH₂D₂	methane-d2	¹A₁	C_2v
150	CH₃D	methane-d	¹A₁	C_3v
151	CH₄^-	Methane anion	²A₁	T_d
152	CH₄^-	Methane anion	²A₁	C_3v
153	CHD₃	methane-d3	¹A₁	C_3v
154	SiH₄	Silane	¹A₁	T_d
155	GeH₄	Germane	¹A₁	T_d
156	N^-	Nitrogen atom anion	³S	K_h
157	N⁺	Nitrogen atom cation	³P	K_h
158	P	Phosphorus atom	⁴S	K_h
159	P^-	Phosphorus atom anion	³P	K_h
160	P⁺	Phosphorus atom cation	³P	K_h
161	V	Vanadium atom	⁴F	K_h
162	V⁺	Vanadium atom cation	⁵D	K_h
163	As^-	Arsenic anion	³P	K_h
164	As⁺	Arsenic cation	³P	K_h
165	NH	Imidogen	³Σ^-	C_∞v
166	NH	Imidogen	¹Σ⁺	C_∞v
167	NH^-	Imidogen anion	²Π	C_∞v
168	NH⁺	imidogen cation	²Π	C_∞v
169	PH	phosphorus monohydride	³Σ^-	C_∞v
170	PH	phosphorus monohydride	¹Δ	C_∞v
171	PH^-	phosphorus monohydride anion	²Π	C_∞v
172	PH⁺	phosphorus monohydride cation	²Π	C_∞v
173	AsH	Arsenic monohydride	³Σ	C_∞v
174	AsH	Arsenic monohydride	¹Σ	C_∞v
175	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
176	ND₂	Amidogen-d2	²B₁	C_2v
177	NH₂	Amino radical	²B₁	C_2v
178	NH₂^-	amino anion	¹A₁	C_2v
179	NH₂⁺	Amino cation	³B₁	C_2v
180	NH₂⁺	Amino cation	¹A₁	C_2v
181	PH₂	Phosphino radical	²B₁	C_2v
182	PH₂^-	Phosphino anion	¹A₁	C_2v
183	PH₂⁺	Phosphino cation	¹A₁	C_2v
184	AsH₂	Arsenic dihydride	²A₁	C_2v
185	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
186	ND₃	Ammonia-d3	¹A₁	C_3v
187	NH₃	Ammonia	¹A₁	C_3v
188	NH₃^-	Ammonia anion	²A₁	C_3v
189	NH₃⁺	ammonia cation	²A₂^"	D_3h
190	PH₃	Phosphine	¹A₁	C_3v
191	PH₃⁺	Phosphine cation	²A₁	C_3v
192	AsH₃	Arsine	¹A₁	C_3v
193	NH₄⁺	ammonium cation	¹A₁	T_d
194	PH₄⁺	phosphonium cation
195	O	Oxygen atom	³S	K_h
196	O^-	Oxygen atom anion	²P	K_h
197	O⁺	Oxygen atom cation	⁴S	K_h
198	S	Sulfur atom	³P	K_h
199	S^-	Sulfur atom anion	²P	K_h
200	S⁺	Sulfur atom cation	⁴S	K_h
201	Se	Selenium atom	³P	K_h
202	Se^-	Selenium atom anion	²P	K_h
203	Se⁺	Selenium atom cation	⁴S	K_h
204	DO	Hydroxyl-d	²Π	C_∞v
205	OH	Hydroxyl radical	²Π	C_∞v
206	OH^-	hydroxide anion	¹Σ	C_∞v
207	OH⁺	hydoxyl cation	³Σ	C_∞v
208	OH⁺	hydoxyl cation	¹Σ	C_∞v
209	DS	Mercapto-d	²Π	C_∞v
210	HS	Mercapto radical	²Π	C_∞v
211	HS^-	mercapto anion	¹Σ	C_∞v
212	HS⁺	sulfur monohydride cation	³Σ	C_∞v
213	CrH	Chromium hydride	⁶Σ	C_∞v
214	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
215	HSe	Selenium monohydride	²Π	C_∞v
216	HSe^-	selenium monohydride anion	¹Σ	C_∞v
217	HSe⁺	selenium monohydride cation	³Σ	C_∞v
218	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
219	D₂O	Deuterium oxide	¹A₁	C_2v
220	H₂O	Water	¹A₁	C_2v
221	HDO	Water-d1	¹A₁	C_2v
222	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
223	H₂S	Hydrogen sulfide	¹A₁	C_2v
224	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
225	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
226	H₂Se	Hydrogen selenide	¹A₁	C_2v
227	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
228	H₃O⁺	hydronium cation	¹A₁	C_3v
229	H₃S⁺	Sulfonium cation	¹A₁	C_3v
230	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
231	F	Fluorine atom	²P	K_h
232	F^-	Fluorine atom anion	¹S	K_h
233	F⁺	Fluorine atom cation	³S	K_h
234	F⁺	Fluorine atom cation	¹D	K_h
235	Cl	Chlorine atom	²P	K_h
236	Cl^-	Chlorine atom anion	¹S	K_h
237	Cl⁺	Chlorine atom cation	³P	K_h
238	Cl⁺	Chlorine atom cation	¹D	K_h
239	Br	Bromine atom	²P	K_h
240	Br^-	Bromine atom anion	¹S	K_h
241	Br⁺	Bromine atom cation	³P	K_h
242	DF	Hydrofluoric acid-d	¹Σ	C_∞v
243	HF	Hydrogen fluoride	¹Σ	C_∞v
244	HF^-	hydrogen fluoride anion	²Σ	C_∞v
245	HF⁺	hydrogen fluoride cation	²Π	C_∞v
246	DCl	Hydrochloric acid-d	¹Σ	C_∞v
247	HCl	Hydrogen chloride	¹Σ	C_∞v
248	HCl^-	hydrogen chloride anion	²Σ	C_∞v
249	HCl⁺	hydrogen chloride cation	²Π	C_∞v
250	HBr	hydrogen bromide	¹Σ	C_∞v
251	HBr^-	hydrogen bromide anion	²Σ	C_∞v
252	HBr⁺	hydrogen bromide cation	²Π	C_∞v
253	HI⁺	Hydrogen iodide cation
254	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
255	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
256	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
257	Ne	Neon atom	¹S	K_h
258	Ne^-	Neon atom anion	²S	K_h
259	Ne⁺	Neon atom cation	²P	K_h
260	Ar	Argon atom	¹S	K_h
261	Ar^-	Argon atom anion	²S	K_h
262	Ar⁺	Argon atom cation	²P	K_h
263	Kr	Krypton atom	¹S	K_h
264	Kr⁺	Krypton cation	²P	K_h
265	NeH	neon hydrogen	²Σ	C_∞v
266	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
267	ArH⁺	Argon hydride cation	¹Σ	C_∞v
268	KrH⁺	Protonated Krypton	¹Σ	C_∞v
269	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
270	Li₂	Lithium diatomic	¹Σ_g	D_∞v
271	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
272	NaLi	lithium sodium	¹Σ	C_∞v
273	NaLi^-	lithium sodium anion	²Σ	C_∞v
274	NaLi⁺	lithium sodium cation	²Σ	C_∞v
275	LiK	Lithium Potassium	¹Σ	C_∞v
276	Na₂	Sodium diatomic	¹Σ_g	D_∞h
277	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
278	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
279	NaK	Sodium Potassium	¹Σ	C_∞v
280	NaK⁺	Sodium Potassium diatomic cation		1
281	K₂	Potassium diatomic	¹Σ_g	D_∞h
282	LiBe	Lithium Beryllium	²Σ	C_∞v
283	LiMg	Lithium magnesium	²Σ	C_∞v
284	NaBe	Sodium Beryllium	²Σ	C_∞v
285	NaMg	Sodium Magnesium	²Σ	C_∞v
286	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
287	Be₂	Beryllium diatomic	³Π_g	D_∞h
288	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
289	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
290	BeMg	Beryllium Magnesium	¹Σ	C_∞v
291	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
292	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
293	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
294	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
295	LiB	Lithium boride	³Π	C_∞v
296	NaAl	Sodium aluminum	¹Σ	C_∞v
297	BeB	Beryllium monoboride	²Π	C_∞v
298	B₂	Boron diatomic	³Σ_g	D_∞h
299	B₂	Boron diatomic	¹Σ_g	D_∞h
300	B₂	Boron diatomic	⁵Σ_u	D_∞h
301	B₂⁺	Boron diatomic cation	²Π	D_∞h
302	BAl	Boron Aluminum	³Σ	C_∞v
303	Al₂	Aluminum diatomic	³Σ_g	D_∞h
304	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
305	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
306	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
307	BGa	Boron Gallium	³Σ	C_∞v
308	AlGa	Aluminum Gallium	³Σ	C_∞v
309	AlGa	Aluminum Gallium	¹Σ	C_∞v
310	Ga₂	Gallium diatomic	³P_iu
311	LiBH₄	Lithium borohydride	¹A₁	C_3v
312	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
313	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
314	B₂H₆	Diborane	¹A_g	D_2h
315	Al₂H₆	dialane	¹A_G	D_2h
316	Ga₂H₆	digallane	¹A_G	D_2h
317	LiC	Lithium Carbide	⁴Σ	C_∞v
318	BeC	Beryllium Carbide	³Σ^-	C_∞v
319	BeC	Beryllium Carbide
320	BC	boron monocarbide	⁴Σ^-	C_∞v
321	BC^-	boron monocarbide anion	³Π_u	C_∞v
322	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
323	BC⁺	boron monocarbide cation	³Σ	C_∞v
324	BC⁺	boron monocarbide cation	¹Σ	C_∞v
325	AlC	Aluminum carbide	⁴Σ	C_∞v
326	BSi	Boron silicide	⁴Σ	C_∞v
327	BSi	Boron silicide	²Σ	C_∞v
328	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
329	C₂	Carbon diatomic	³Π_u	D_∞h
330	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
331	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
332	SiC	silicon monocarbide	³Σ	C_∞v
333	SiC	silicon monocarbide	¹Σ	C_∞v
334	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
335	SiC⁺	silicon monocarbide cation	²Π	C_∞v
336	Si₂	Silicon diatomic	³Σ_g	D_∞h
337	Si₂	Silicon diatomic	¹Σ_g	D_∞h
338	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
339	Si₂⁺	silcon diatomic cation	²Π	D_∞h
340	GeC	Germanium monocarbide	¹Σ	C_∞v
341	GeC	Germanium monocarbide
342	Ge₂	Germanium diatomic	³Σ_g	D_∞h
343	C₂H	Ethynyl radical	²Σ	C_∞v
344	C₂H^-	Ethynyl anion	¹Σ	C_∞v
345	C₂H⁺	Ethynyl cation	³Π	C_∞v
346	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
347	ZnCH₂	Zinc methylene	³B₁	C_2v
348	ZnCH₂	Zinc methylene	¹A₁	C_2v
349	ZnCH₂	Zinc methylene	¹A^'	C_s
350	CCH₂	vinylidene	¹A₁	C_2v
351	CCH₂	vinylidene	³B₂	C_2v
352	CH₃Li	methyl lithium	¹A₁	C_3v
353	ZnCH₃	Zinc monomethyl	²A₁	C_3v
354	CH₂BH	methyleneborane	¹A₁	C_2v
355	C₂H₃	vinyl	²A^'	C_s
356	C₂H₃^-	vinyl anion	¹A^'	C_s
357	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
358	C₂H₄^-	Ethylene anion	²A_g	C_2h
359	C₂H₄⁺	Ethylene cation	²B₃	D₂
360	CH₃CH	methylmethylene	³A^"	C_s
361	CH₂SiH₂	silaethylene	¹A₁	C_2v
362	CH₃BH₂	methylborane	¹A^'	C_s
363	C₂H₅	Ethyl radical	²A^'	C_s
364	C₂H₅^-	Ethyl anion	¹A^'	C_s
365	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
366	C₂H₆	Ethane	¹A_1g	D_3d
367	C₂H₆	Ethane	¹A₁^'	D_3h
368	C₂H₆⁺	ethane cation	²B_g	C_2h
369	C₂H₆⁺	ethane cation	²A_g	C_i
370	CH₃SiH₃	methyl silane	¹A₁	C₃
371	Si₂H₆	disilane	¹E_u	D_3d
372	GeH₃CH₃	methyl germane	¹A₁	C_3v
373	C₂H₇⁺	Ethane, protonated	¹A	C₂
374	LiN	Lithium Nitride	³Σ	C_∞v
375	LiN	Lithium Nitride	¹Σ	C_∞v
376	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
377	BeN	Beryllium mononitride	⁴Σ	C_∞v
378	BeN	Beryllium mononitride	²Π	C_∞v
379	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
380	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
381	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
382	AlN^-	aluminum mononitride anion	²Σ	C_∞v
383	AlN⁺	aluminum mononitride cation	²Π	C_∞v
384	BP	Boron monophosphide	³Π	C_∞v
385	BP	Boron monophosphide	¹Σ	C_∞v
386	AlP	Aluminum monophosphide	³Σ	C_∞v
387	AlP	Aluminum monophosphide	³Π	C_∞v
388	AlP	Aluminum monophosphide	¹Σ	C_∞v
389	GaN	Gallium mononitride	³Π	C_∞v
390	GaN	Gallium mononitride	¹Σ	C_∞v
391	GaP	Gallium monophosphide	³Σ	C_∞v
392	GaP	Gallium monophosphide	¹Σ	C_∞v
393	GaAs	Gallium arsenide	³Π
394	GaAs	Gallium arsenide	¹Σ
395	BN	boron nitride	³Π	C_∞v
396	BN	boron nitride	¹Σ	C_∞v
397	AlN	Aluminum nitride	³Π_i	C_∞v
398	AlN	Aluminum nitride	¹Σ	C_∞v
399	CN	Cyano radical	²Σ	C_∞v
400	CN^-	cyanide anion	¹Σ	C_∞v
401	CN⁺	Cyano cation	¹Σ	C_∞v
402	CP	Carbon monophosphide	²Σ	C_∞v
403	CP^-	carbon monophosphide anion	¹Σ	C_∞v
404	CP⁺	carbon monophosphide cation	³Σ	C_∞v
405	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
406	SiN	Silicon nitride	²Σ	C_∞v
407	SiN^-	silicon mononitride anion	¹Σ	C_∞v
408	SiN⁺	silicon mononitride cation	³Π	C_∞v
409	SiP	Silicon monophosphide	²Π	C_∞v
410	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
411	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
412	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
413	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
414	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
415	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
416	PN	Phosphorus mononitride	¹Σ	C_∞v
417	PN^-	phosphorus nitride anion	²Π	C_∞v
418	PN⁺	phosphorus nitride cation	²Π	C_∞v
419	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
420	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
421	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
422	AsN	Arsenic mononitride	¹Σ	C_∞v
423	AsP	Arsenic monophosphide	¹Σ	C_∞v
424	As₂	Arsenic diatomic	¹Σ_g	D_∞h
425	HNB	hydrogen nitrogen boron	²Σ	C_∞v
426	HNC	hydrogen isocyanide	¹Σ	C_∞v
427	HCN	Hydrogen cyanide	¹Σ	C_∞v
428	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
429	HCP	Phosphaethyne	¹Σ	C_∞v
430	NNH	Dinitrogen monohydride	²A^'	C_s
431	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
432	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
433	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
434	HBNH	Boranimine	¹Σ	C_∞v
435	CNH₂	Aminomethylidyne radical	²B₂	C_2v
436	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
437	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
438	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
439	HCNH	methyleneazane	²A^'	CS cis
440	HCNH	methyleneazane	²A^'	CS trans
441	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
442	N₂H₂	(E)-diazene	¹A_g	C_2h
443	N₂H₂	(Z)-Diazene	¹A₁	C_2v
444	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
445	CH₂NH	Methanimine	¹A^'	C_s
446	CH₂PH	Phosphaethene	¹A^'	C_s
447	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
448	N₂H₄	Hydrazine	¹A	C₂
449	N₂H₄⁺	hydrazine cation	²A_G	C_2h
450	P₂H₄	Diphosphine	¹A	C₂
451	CH₃NH₂	methyl amine	¹A^'	C_s
452	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
453	CH₃PH₂	Methyl phosphine	¹A^'	C_s
454	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
455	BH₃NH₃	borane ammonia	¹A₁	C_3v
456	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
457	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
458	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
459	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
460	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
461	LiO	lithium oxide	²Σ	C_∞v
462	LiO^-	lithium oxide anion	¹Σ	C_∞v
463	LiO^-	lithium oxide anion	³Σ	C_∞v
464	LiO⁺	lithium oxide cation	³Σ	C_∞v
465	LiO⁺	lithium oxide cation	¹Σ	C_∞v
466	LiS	Lithium monosulfide	²Π	C_∞v
467	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
468	NaO	sodium monoxide	²Σ	C_∞v
469	NaO^-	sodium oxide anion	¹Σ	C_∞v
470	NaO⁺	sodium oxide cation	³Σ	C_∞v
471	KO	Potassium monoxide	²Σ	C_∞v
472	KO⁺	Potassium monoxide cation	³Σ	C_∞v
473	NaS	Sodium sulfide	²Π	C_∞v
474	CuO	Copper Monoxide	²Π	C_∞v
475	BeO	beryllium oxide	¹Σ	C_∞v
476	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
477	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
478	BeS	beryllium sulfide	¹Σ	C_∞v
479	MgO	magnesium oxide	¹Σ⁺	C_∞v
480	MgO^-	magnesium oxide anion	²Σ	C_∞v
481	MgO⁺	magnesium oxide cation	²Π	C_∞v
482	CaO	Calcium monoxide	¹Σ	C_∞v
483	MgS	magnesium sulfide	¹Σ	C_∞v
484	MgS^-	magnesium sulfide anion	²Σ	C_∞v
485	MgS⁺	magnesium sulfide cation	²Π	C_∞v
486	CaS	Calcium sulfide	¹Σ	C_∞v
487	ZnO	zinc monoxide	¹Σ	C_∞v
488	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
489	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
490	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
491	BO	boron monoxide	²Σ	C_∞v
492	BO^-	boron monoxide anion	¹Σ	C_∞v
493	AlO	Aluminum monoxide	²Σ	C_∞v
494	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
495	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
496	BS	boron sulfide	²Σ	C_∞v
497	BS^-	boron monosulfide anion	¹Σ	C_∞v
498	BS⁺	boron monosulfide cation	¹Σ	C_∞v
499	AlS	Aluminum sulfide	²Σ	C_∞v
500	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
501	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
502	ScO	Scandium monoxide	²Σ	C_∞v
503	GaO	Gallium monoxide	²Σ	C_∞v
504	CO	Carbon monoxide	¹Σ	C_∞v
505	CO	Carbon monoxide	³Π	C_∞v
506	CO^-	carbon monoxide anion	²Π	C_∞v
507	CO⁺	carbon monoxide cation	²Σ	C_∞v
508	CS	carbon monosulfide	¹Σ	C_∞v
509	CS^-	carbon monosulfide anion	²Π	C_∞v
510	CS⁺	carbon monosulfide cation	²Σ	C_∞v
511	SiO	Silicon monoxide	¹Σ	C_∞v
512	SiO^-	silicon monoxide anion	²Π	C_∞v
513	SiO⁺	silicon monoxide cation	²Σ	C_∞v
514	SiS	silicon monosulfide	¹Σ	C_∞v
515	SiS^-	silicon monosulfide anion	²Π	C_∞v
516	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
517	TiO	Titanium monoxide	³Δ	C_∞v
518	CSe	Carbon monoselenide	¹Σ	C_∞v
519	CSe^-	Carbon monoselenide anion	²Π	C_∞v
520	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
521	GeO	Germanium monoxide	¹Σ	C_∞v
522	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
523	GeS	Germanium monosulfide	¹Σ	C_∞v
524	NO	Nitric oxide	²Π	C_∞v
525	NO^-	nitric oxide anion	³Σ	C_∞v
526	NO^-	nitric oxide anion	¹Δ	C_∞v
527	NO⁺	nitric oxide cation	¹Σ	C_∞v
528	NS	Mononitrogen monosulfide	²Π	C_∞v
529	NS^-	nitrogen sulfide anion	³Σ	C_∞v
530	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
531	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
532	PO	Phosphorus monoxide	²Π	C_∞v
533	PO^-	phosphorus monoxide anion	³Σ	C_∞v
534	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
535	PS	phosphorus sulfide	²Σ	C_∞v
536	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
537	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
538	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
539	VO	Vanadium monoxide	⁴Σ^-
540	AsO	Arsenic monoxide	²Π	C_∞v
541	NSe	Nitrogen monoselenide	²Π	C_∞v
542	AsS	Arsenic monosulfide	²Π	C_∞v
543	PSe	Phosphorus monoselenide	²Π	C_∞v
544	AsSe	Arsenic monoselenide	²Π	C_∞v
545	O₂	Oxygen diatomic	³Σ_g	D_∞h
546	O₂	Oxygen diatomic	¹Δ_g	D_∞h
547	O₂^-	oxygen diatomic anion	²Π	D_∞h
548	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
549	SO	Sulfur monoxide	³Σ	C_∞v
550	SO	Sulfur monoxide	¹Σ	C_∞v
551	SO^-	sulfur monoxide anion	²Π	C_∞v
552	SO⁺	sulfur monoxide cation	²Π	C_∞v
553	S₂	Sulfur diatomic	³Σ_g	D_∞h
554	S₂	Sulfur diatomic	¹Σ	D_∞h
555	S₂^-	sulfur diatomic anion	²Π	D_∞h
556	S₂⁺	sulfur diatomic cation	²Π	D_∞h
557	SeO	Selenium monoxide	³Σ	C_∞v
558	SeO	Selenium monoxide	¹?	C_∞v
559	SeO⁺	selenium monoxide cation	²Π	C_∞v
560	SeS	Selenium monosulfide	³Σ	C_∞v
561	SeS⁺	selenium monosulfide cation	²Π	C_∞v
562	Se₂	Selenium diatomic	³Σ_g	D_∞h
563	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
564	Se₂^-	selenium diatomic anion	²Π	D_∞h
565	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
566	LiOH	lithium hydroxide	¹Σ	C_∞v
567	NaOH	sodium hydroxide	¹Σ	C_∞v
568	KOH	Potassium hydroxide	¹Σ	C_∞v
569	BeOH	beryllium monohydroxide	²A^'	C_s
570	BeOH	beryllium monohydroxide	²Σ	C_∞v
571	MgOH	magnesium hydroxide	²A^'	C_s
572	HBO	Boron hydride oxide	¹Σ	C_∞v
573	HBS	hydrogen boron sulfide	¹Σ	C_∞v
574	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
575	HCO	Formyl radical	²A^'	C_s
576	HCO^-	formyl anion	¹A^'	C_s
577	HCO⁺	Formyl cation	¹Σ	C_∞v
578	HCS	Thioformyl radical	²A^'	C_s
579	HCS^-	Thioformyl anion	¹A^'	C_s
580	HCS⁺	Thioformyl cation	¹Σ	C_∞v
581	HNO	Nitrosyl hydride	¹A^'	C_s
582	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
583	NOH	Hydroxyimidogen	³A^"	C_s
584	NOH⁺	O-protonated nitric oxide	²A^'	C_s
585	HNS	Sulfur imide	¹A^'	C_s
586	HNS^-	Sulfur imide anion	²A	C_s
587	HO₂	Hydroperoxy radical	²A^"	C_s
588	HO₂^-	Hydroperoxy anion	¹A^'	C_s
589	HO₂⁺	Hydroperoxy cation	³A^"	C_s
590	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
591	HS₂	Thiosulfeno radical	²A^"	C_s
592	H₂CO^-	formaldehyde anion	²A^'	C_s
593	H₂CO^-	formaldehyde anion
594	HOCH	hydroxycarbene	¹A^'	CS trans
595	HOCH	hydroxycarbene	¹A^'	CS cis
596	H₂CS	Thioformaldehyde	¹A₁	C_2v
597	H₂CS^-	thioformaldehyde anion
598	H₂CS^-	thioformaldehyde anion
599	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
600	H₂NO	nitroxide	²B₁	C_2v
601	H₂NO	nitroxide	²A^'	C_s
602	H₂O₂	Hydrogen peroxide	¹A	C₂
603	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
604	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
605	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
606	H₂S₂	Disulfane	¹A	C₂
607	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
608	CH₂OH	Hydroxymethyl radical	²A	C₁
609	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
610	CH₃O	Methoxy radical	²A^'	C₁
611	CH₃O^-	methoxy anion	¹A₁	C_3v
612	CH₃O⁺	Methoxy cation	³A₁	C_3v
613	CH₃S	thiomethoxy	²A^'	C_3v
614	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
615	NH₂OH	hydroxylamine	¹A^'	C_s
616	NH₃O	Ammonia Oxide	¹A₁	C_3v
617	H₂POH	Phosphinous acid	¹A₁^'	CS trans
618	H₂POH	Phosphinous acid	¹A₁^'	CS cis
619	H₃PO	Phosphine oxide	¹A₁	C_3v
620	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
621	CH₃OH	Methyl alcohol	¹A^'	C_s
622	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
623	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
624	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
625	CH₃OH⁺	Methyl alcohol cation	²A	C₁
626	CH₃SH	Methanethiol	¹A^'	C_s
627	CH₃SH⁺	Methanethiol cation	²A^"	C_s
628	H₂OH₂O	water dimer	¹A^'	C_s
629	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
630	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
631	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
632	LiF	lithium fluoride	¹Σ	C_∞v
633	LiCl	lithium chloride	¹Σ	C_∞v
634	LiCl^-	lithium chloride anion	²Σ	C_∞v
635	LiCl⁺	lithium chloride cation	²Π	C_∞v
636	NaF	sodium fluoride	¹Σ	C_∞v
637	NaF^-	sodium fluoride anion	²Σ	C_∞v
638	NaF⁺	sodium fluoride cation	²Σ	C_∞v
639	KF	Potassium Fluoride	¹Σ	C_∞v
640	NaCl	Sodium Chloride	¹Σ	C_∞v
641	NaCl^-	sodium chloride anion	²Σ	C_∞v
642	NaCl⁺	sodium chloride cation	²Π	C_∞v
643	KCl	Potassium Chloride	¹Σ	C_∞v
644	CuF	Copper monofluoride	¹Σ	C_∞v
645	LiBr	Lithium Bromide	¹Σ	C_∞v
646	LiBr^-	lithium bromide anion	²Σ	C_∞v
647	LiBr⁺	lithium bromide cation	²Π	C_∞v
648	CuCl	Copper monochloride	¹Σ	C_∞v
649	NaBr	Sodium Bromide	¹Σ	C_∞v
650	NaBr^-	sodium bromide anion	²Σ	C_∞v
651	NaBr⁺	sodium bromide cation	²Π	C_∞v
652	KBr	Potassium Bromide	¹Σ	C_∞v
653	LiI	Lithium Iodide
654	NaI	Sodium Iodide
655	LiF^-	lithium fluoride anion	²Σ	C_∞v
656	LiF⁺	lithium fluoride cation	²Π	C_∞v
657	BeF	Beryllium monofluoride	²Σ	C_∞v
658	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
659	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
660	BeCl	beryllium monochloride	²Σ	C_∞v
661	MgF	Magnesium monofluoride	²Σ	C_∞v
662	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
663	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
664	CaF	Calcium monofluoride	²Σ	C_∞v
665	MgCl	magnesium monochloride	²Σ	C_∞v
666	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
667	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
668	CaCl	calcium monochloride	²Σ	C_∞v
669	TiCl	Titanium Monochloride	⁴Σ	C_∞v
670	ZnF	Zinc monofluoride	²Σ	C_∞v
671	ZnCl	Zinc monochloride	²Σ	C_∞v
672	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
673	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
674	BF	Boron monofluoride	¹Σ	C_∞v
675	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
676	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
677	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
678	BCl	boron monochloride	¹Σ	C_∞v
679	BCl^-	boron monochloride anion	²Π	C_∞v
680	BCl⁺	boron monochloride cation	²Σ	C_∞v
681	AlCl	Aluminum monochloride	¹Σ	C_∞v
682	AlCl^-	aluminum monochloride anion	²Π	C_∞v
683	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
684	ScF	Scandium monofluoride	¹Σ	C_∞v
685	BBr	Boron monobromide	¹Σ	C_∞v
686	GaF	Gallium monofluoride	¹Σ	C_∞v
687	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
688	GaCl	Gallium monochloride	¹Σ_G	C_∞v
689	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
690	CF	Fluoromethylidyne	²Π	C_∞v
691	CF^-	carbon monofluoride anion	³Σ	C_∞v
692	CF^-	carbon monofluoride anion	¹Σ	C_∞v
693	CCl	carbon monochloride	²Π	C_∞v
694	CCl^-	carbon monochloride anion	³Σ	C_∞v
695	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
696	SiF	silicon monofluoride	²Π	C_∞v
697	SiF^-	silicon monofluoride anion	³Σ	C_∞v
698	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
699	SiCl	Clorosilylidyne	²Π	C_∞v
700	SiCl^-	silicon monochloride anion	³Σ	C_∞v
701	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
702	CBr	Carbon monobromide	²Π	C_∞v
703	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
704	GeCl	Germanium monochloride	²Π	C_∞v
705	SiBr	Silicon monobromide	²Π	C_∞v
706	NF	nitrogen fluoride	³Σ	C_∞v
707	NF	nitrogen fluoride	¹Σ	C_∞v
708	NCl	nitrogen monochloride	³Σ	C_∞v
709	NCl	nitrogen monochloride	¹Σ	C_∞v
710	NCl^-	nitrogen monochloride anion	²Π	C_∞v
711	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
712	PF	phosphorus monofluoride	³Σ	C_∞v
713	PF	phosphorus monofluoride	¹Δ	C_∞v
714	PF^-	phosphorus monofluoride anion	²Π	C_∞v
715	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
716	PCl	phosphorus chloride	³Σ	C_∞v
717	PCl	phosphorus chloride	¹Σ	C_∞v
718	PCl^-	phosphorus monochloride anion	²Π	C_∞v
719	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
720	AsF	Arsenic monofluoride	³Σ	C_∞v
721	AsF	Arsenic monofluoride	¹Δ	C_∞v
722	NBr	nitrogen monobromide	³Σ^-	C_∞v
723	AsCl	Arsenic monochloride	³Σ	C_∞v
724	FO	Oxygen monofluoride	²Π	C_∞v
725	ClO	Monochlorine monoxide	²Π	C_∞v
726	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
727	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
728	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
729	SF	Monosulfur monofluoride	²Π	C_∞v
730	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
731	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
732	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
733	SCl	sulfur monochloride	²Π	C_∞v
734	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
735	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
736	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
737	BrO	Bromine monoxide	²Π	C_∞v
738	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
739	SeF	Selenium monofluoride	²Π	C_∞v
740	SeCl	Selenium monochloride	²Π	C_∞v
741	BrCl	Bromine monochloride	¹Σ	C_∞v
742	F₂	Fluorine diatomic	¹Σ_g	D_∞h
743	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
744	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
745	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
746	ClF⁺	clorine monofluoride cation	²Π	C_∞v
747	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
748	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
749	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
750	BrF	Bromine monofluoride	¹Σ	C_∞v
751	BrF^-	bromine fluoride anion	²Σ	C_∞v
752	BrF⁺	bromine fluoride cation	²Π	C_∞v
753	BrCl^-	bromine chloride anion	²Σ	C_∞v
754	BrCl⁺	bromine chloride cation	²Π	C_∞v
755	IF	Iodine monofluoride	¹Σ	C_∞v
756	Br₂	Bromine diatomic	¹Σ_g	D_∞h
757	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
758	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
759	ICl	Iodine monochloride	¹Σ	C_∞v
760	IBr	Iodine monobromide	¹Σ	C_∞v
761	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
762	HCF	Fluoromethylene	¹A^'	C_s
763	HCCl	Chloromethylene	¹A^'	C_s
764	HCCl	Chloromethylene	³A^"	C_s
765	CHBr	bromomethylene	¹A^'	C_s
766	CHBr	bromomethylene	³A^"	C_s
767	HOF	Hypofluorous acid	¹A^'	C_s
768	DOCl	Hypochlorous acid-d	¹A^'	C_s
769	HOCl	hypochlorous acid	¹A^'	C_s
770	HOBr	Hypobromous acid	¹A^'	C_s
771	HOBr⁺	Hypobromous acid cation	²A^"	C_s
772	F₂H⁺	Fluorine, protonated	¹A^'	C_s
773	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
774	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
775	CH₂Br	bromomethyl radical	²A^'	C_s
776	CH₂F	fluoromethyl radical	²A	C_s
777	CH₂Cl	chloromethyl radical	²A^'	C_s
778	CH₂Cl	chloromethyl radical	²B₁	C_2v
779	NH₂F	monofluoroamine	¹A^'	C_s
780	CD₃F	methylfluoride-d3	¹A₁	C_3v
781	CH₃F	Methyl fluoride	¹A₁	C_3v
782	CD₃Cl	methyl chloride d3	¹A₁	C_3v
783	SiH₃F	monofluorosilane	¹A₁	C_3v
784	SiH₃Cl	chlorosilane	¹A₁	C₁
785	SiH₃Br	bromosilane	¹A₁	C_3v
786	Ne₂	Neon diatomic	¹Σ_g	D_∞h
787	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
788	Ar₂	Argon diatomic	¹S_g	D_∞h
789	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
790	Li₃	Lithium trimer	²B₂	C_2v
791	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
792	C₃	carbon trimer	¹Σ_g	D_∞h
793	C₃	carbon trimer	¹A₁	C_2v
794	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
795	C₃H₃	cyclopropenyl radical	²A^'	C_s
796	C₃H₃	Propargyl radical	²B₁	C_s
797	C₃H₃^-	Propargyl anion	¹A^'	C_s
798	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
799	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
800	CH₂CCH₂	allene	¹A₁	D_2d
801	C₃H₅	Allyl radical	²A₂	C_2v
802	C₃H₅	Allyl radical	²A^"	C_s
803	C₃H₅⁺	Allyl cation	¹A₁	C_2v
804	CH₃CHCH	1-propenyl radical	²A^'	C_s
805	Zn(CH₃)₂	dimethyl zinc	¹A₁^'	D_3h
806	C₃H₇	n-Propyl radical	²A^"	C₁
807	C₃H₇⁺	cyclopropane, protonated
808	CH₃CHCH₃	Isopropyl radical	²A	C₂
809	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
810	C₃H₈	Propane	¹A₁	C_2v
811	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
812	LiCN	lithium cyanide	¹Σ	C*V LiCN
813	LiCN	lithium cyanide	¹A^'	C_s
814	LiCN	lithium cyanide	¹Σ	C*V LiNC
815	NaCN	Sodium Cyanide	¹Σ	C_∞v
816	NaCN	Sodium Cyanide	¹A	C_s
817	NaCN	Sodium Cyanide	¹Σ	C_∞v
818	KCN	Potassium cyanide	¹Σ	C_∞v
819	KCN	Potassium cyanide	¹Σ	C_∞v
820	KCN	Potassium cyanide	¹A^'	C_s
821	ZnCN	Zinc monocyanide	²Σ	C_∞v
822	ZnNC	Zinc isocyanide	²Σ	C_∞v
823	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
824	NCN	Cyanoimidogen	³Σ_g	D_∞h
825	NCN	Cyanoimidogen	¹Σ_g	D_∞h
826	N₃	azide radical	²Π_g	D_∞h
827	N₃⁺	azide cation	³Σ_g	D_∞h
828	N₃⁺	azide cation	³Σ	C_∞v
829	HCCN	cyanomethylene	³A^"	C_s
830	HCCN	cyanomethylene	³Σ	C_∞v
831	HCCN	cyanomethylene
832	HN₃	hydrogen azide	¹A^'	C_s
833	HNCNH	diiminomethane	¹A	C₂
834	NH₂CN	cyanamide	¹A^'	C_s
835	NH₂CN	cyanamide	¹A₁	C_2v
836	CH₃CN	Acetonitrile	¹A₁	C_3v
837	CH₃NC	methyl isocyanide	¹A₁	C_3v
838	CHNCH₂	2H-Azirine
839	CHNHCH	1H-Azirine
840	H₂CCNH	Ethenimine
841	H₂CNCH	methyleneaminomethylene
842	HCCNH₂	Ethynamine
843	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
844	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
845	CH₂CHNH	vinylazine	²A^"	CS cis
846	CH₂CHNH	vinylazine	²A^"	CS trans
847	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
848	CH₂CHNH₂	aminoethene	¹A	C₁
849	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
850	CH₃CHNH	ethanimine	¹A^'	CS NH up
851	CH₃CHNH	ethanimine	¹A^'	CS NH down
852	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
853	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
854	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
855	CH₃CH₂NH₂	Ethylamine
856	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
857	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
858	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
859	Li₂O	dilithium oxide	¹Σ_g	D_∞h
860	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
861	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
862	Li₂S	dilithium sulfide	¹A₁	C_2v
863	Na₂O	disodium monoxide	¹Σ_g	Linear
864	Na₂O	disodium monoxide	¹A₁	C_2v
865	CCO	Dicarbon monoxide	³Σ	C_∞v
866	CCO	Dicarbon monoxide	¹Π	C_∞v
867	CNO^-	fulminate	¹Σ	C_∞v
868	NCO	isocyanato radical	²Π	C_∞v
869	NCO^-	cyanate	¹Σ	C_∞v
870	SCN	thiocyanato radical	²Π	C_∞v
871	SCN^-	thiocyanide anion	¹Σ	C_∞v
872	BO₂	Boron dioxide	²A^'	D_∞h
873	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
874	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
875	N₂O	Nitrous oxide	¹Σ	C_∞v
876	N₂O^-	Nitrous oxide anion	²A^'	C_s
877	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
878	NNS	Nitrogen sulfide	¹Σ	C_∞v
879	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
880	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
881	OCS	Carbonyl sulfide	¹Σ	C_∞v
882	SiO₂	silicon dioxide	¹Σ_g	D_∞h
883	CS₂^-	Carbon disulfide anion	²A₁	C_2v
884	TiO₂	Titanium dioxide	¹A₁	C_2v
885	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
886	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
887	OCSe	Carbonyl selenide	¹Σ	C_∞v
888	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
889	CSe₂	Carbon diselenide	¹A₁	D_∞h
890	NO₂	Nitrogen dioxide	²A₁	C_2v
891	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
892	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
893	PO₂	Phosphorus dioxide	²A₁	C_2v
894	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
895	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
896	AsO₂	Aresenic dioxide	²A₁	C_2v
897	O₃	Ozone	¹A₁	C_s
898	O₃^-	Ozone anion	²B₁	C_2v
899	O₃⁺	Ozone cation	²A₁	C_2v
900	SO₂	Sulfur dioxide	¹A₁	C_2v
901	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
902	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
903	SSO	Disulfur monoxide	¹A^'	C_s
904	S₃	Sulfur trimer	¹A₁	C_2v
905	S₃^-	Sulfur trimer anion	²B₁	C_2v
906	S₃⁺	Sulfur trimer cation	²B₂	C_2v
907	SeO₂	Selenium dioxide	¹A₁	C_2v
908	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
909	HCCO	ketenyl radical	²A^"	C_s
910	HCNO	fulminic acid	¹Σ	C_∞v
911	HCNO	fulminic acid	¹A^'	C_s
912	HOCN	cyanic acid	¹A^'	C_s
913	HCO₂^-	formate anion	¹A₁	C_2v
914	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
915	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
916	HCOO	formate neutral radical	²A^'	C_s
917	HOCO	Hydrocarboxyl radical	¹A^'	cis
918	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
919	HNO₂	Nitrous acid	¹A^'	C_s
920	HNO₂⁺	nitrous acid cation	²A^'	C_s
921	O₃H⁺	protonated ozone	¹A^'	C_s
922	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
923	CH₂CO	Ketene	¹A₁	C_2v
924	CH₂CO⁺	Ketene cation	²B₁	C_2v
925	HCCOH	ethynol	¹A^'	C_s
926	Be(OH)₂	Beryllium hydroxide
927	Be(OH)₂	Beryllium hydroxide
928	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
929	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
930	NH₂NO	Nitrosamide	¹A	C₁
931	H₂COO	Dioxymethyl radical	²A^'	C_s
932	H₂COO⁺	dioxymethyl cation	²A^'	C_s
933	HCOOH	Formic acid	¹A^'	C_s
934	HCOOH	Formic acid
935	H₂O₃	Hydrogen trioxide	¹A	C₂
936	HSSSH	trisulfane	¹A	C₂
937	HSSSH	trisulfane	¹A^'	C_s
938	NaOCH₃	Sodium methoxide	¹A₁	C_3v
939	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
940	BH₃CO	Borane carbonyl	¹A₁	C_3v
941	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
942	CH₂CHO	Vinyloxy radical	²A^"	C_s
943	CH₂COH⁺	ketene, protonated
944	CH₃CO	Acetyl radical	²A^'	C_s
945	CH₃CO⁺	acetyl cation	¹A₁	C_3v
946	CH₂NOH	formaldoxime	¹A^'	C_s
947	CH₃NO	nitrosomethane	¹A^'	C_s
948	CHONH₂	formamide	¹A^'	Planar
949	CHONH₂	formamide	¹A	Non-Planar
950	CNOH₃	1,2-oxaziridine	¹A	C₁
951	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
952	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
953	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
954	CH₂OOH	CH2OOH radical	²A	C₁
955	CH₃OO	methylperoxy radical	²A^"	C_s
956	CH₃OO^-	methylperoxy anion	¹A^'	C_s
957	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
958	CH₂CHOH	ethenol	¹A^'	C_s
959	C₂H₄S	Thiirane	¹A₁	C_2v
960	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
961	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
962	CH₂(OH)₂	methanediol	¹A	C₂
963	CH₃OOH	Methyl peroxide	¹A	C₁
964	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
965	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
966	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
967	CH₃CH₂O	Ethoxy radical	²A^'	C_s
968	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
969	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
970	CH₃OCH₂	methoxymethyl radical	²A	C₁
971	CH₃CH₂SH	ethanethiol	¹A	C₁
972	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
973	CuF₂	Copper difluoride	²Π_g	D_∞h
974	ZnF₂	Zinc difluoride	¹Σ_G	D_∞h
975	CNF	iso cyanogen fluoride	¹Σ	C_∞v
976	FCN	Cyanogen fluoride	¹Σ	C_∞v
977	ClCN	chlorocyanogen	¹Σ	C_∞v
978	BrCN	Cyanogen bromide	¹Σ	C_∞v
979	ICN	Cyanogen iodide	¹Σ	C_∞v
980	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
981	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
982	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
983	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
984	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
985	ZnCl₂	Zinc dichloride	¹Σ_G	D_∞h
986	CaF₂	Calcium difluoride	¹Σ_g	C_2v
987	FCO	Carbonyl fluoride	²A^'	C_s
988	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
989	ClCO	carbonyl monochloride	²A^'	C_s
990	BF₂	Boron difluoride radical	²A₁	C_2v
991	FNO	Nitrosyl fluoride	¹A^'	C_s
992	ClNO	Nitrosyl chloride	¹A^'	C_s
993	FNS	Thionitrosyl fluoride	¹A^'	C_s
994	FSN	Thiazyl fluoride	¹A^'	C_s
995	BrNO	Nitrosyl bromide	¹A^'	C_s
996	CF₂	Difluoromethylene	¹A₁	D_∞h
997	CF₂	Difluoromethylene	³B₁	C_2v
998	CF₂^-	Difluoromethylene anion	²B₁	C_2v
999	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1000	CFCl	chlorofluoromethylene	¹A^'	C_s
1001	SiF₂	Silicon difluoride	¹A₁	C_2v
1002	SiF₂	Silicon difluoride	³B₁	C_2v
1003	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1004	CCl₂	dichloromethylene	¹A₁	C_2v
1005	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1006	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1007	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1008	GeF₂	Germanium difluoride	¹A₁	C_2v
1009	GeCl₂	Germanium dichloride	¹A₁	C_2v
1010	CBr₂	dibromomethylene	¹A₁	C_2v
1011	CBr₂	dibromomethylene	³B₁	C_2v
1012	ClOO	chloroperoxy radical	²A^"	C_s
1013	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1014	OClO	Chlorine dioxide	²B₁	D_∞h
1015	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1016	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1017	ClSO	Sulfur chloride oxide	²A^"	C_s
1018	ClS₂	Sulfur chloride	²A^"	C_s
1019	OBrO	Bromine dioxide radical	²B₁	C_2v
1020	NF₂	Difluoroamino radical	²B₁	C_2v
1021	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1022	FClO	chlorosyl fluoride	¹A^'	C_s
1023	F₂O	Difluorine monoxide	¹A₁	C_2v
1024	ClOF	Chlorine hypofluorite	¹A^'	C_s
1025	SF₂	sulfur difluoride	¹A₁	C_2v
1026	SF₂^-	sulfur difluoride anion	²A^'	C_s
1027	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1028	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1029	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1030	SCl₂	Sulfur dichloride	¹A₁	C_2v
1031	BrOCl	Bromine hypochlorite	¹A^'	C_s
1032	BrOBr	Bromine oxide	¹A₁	C_2v
1033	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1034	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1035	HCCF	Fluoroacetylene	¹Σ	C_∞v
1036	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1037	HCCCl	Chloroacetylene	¹Σ	C_∞v
1038	HCCBr	bromoacetylene	¹Σ	C_∞v
1039	HFCO	formyl fluoride	¹A^'	C_s
1040	HFCO⁺	formyl fluoride cation	²A^'	C_s
1041	COHCl	Formyl chloride	¹A^'	C_s
1042	COHBr	Formyl bromide	¹A^'	C_s
1043	BHF₂	Difluoroborane	¹A₁	C_2v
1044	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1045	CHCl₂	dichloromethyl radical	²B₁	C_2v
1046	CHCl₂	dichloromethyl radical	²A^'	C_s
1047	CHF₂	difluoromethyl radical	²A	C_s
1048	HOClO	Chlorous acid	¹A	C₁
1049	CH₂FCl	fluorochloromethane	¹A^'	C_s
1050	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1051	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1052	CH₂FI	fluoroiodomethane
1053	CH₂I₂	Diiodomethane
1054	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1055	C₂H₃Br	vinyl bromide	¹A^'	C_s
1056	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1057	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1058	CHClCH₃	1-chloroethyl radical	²A	C₁
1059	C₂H₅I	Ethyl iodide
1060	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1061	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1062	C₄	Carbon tetramer	³Σ_g	D_∞h
1063	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1064	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1065	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1066	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1067	C₄H₄	cyclobutadiene	¹A_g	D_2h
1068	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1069	C₄H₆	1-Methylcyclopropene	¹A	C₁
1070	C₄H₆	Cyclobutene	¹A₁	C_2v
1071	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1072	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1073	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1074	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1075	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1076	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1077	C₄H₈	methylcyclopropane	¹A^'	C_s
1078	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1079	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1080	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1081	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1082	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1083	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1084	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1085	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1086	Li₃N	trilithium nitride	¹A^'	D_3h
1087	Li₃N	trilithium nitride	¹A₁	C_3v
1088	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1089	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1090	P₄	Phosphorus tetramer	¹A₁	T_d
1091	As₄	Arsenic tetramer	¹A₁	T_d
1092	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1093	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1094	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1095	CH₃N₃	methyl azide	¹A^'	C_s
1096	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1097	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1098	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1099	CH₅N₃	Guanidine	¹A	C₁
1100	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1101	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1102	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1103	CH₆N₃⁺	guanidinium	¹A₁	D₃
1104	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1105	CH₇N₃	triaminomethane
1106	C₄H₈	cyclobutane	¹A₁	D_2d
1107	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1108	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1109	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1110	(CH₃)₃NH⁺	protonated trimethyl amine
1111	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1112	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1113	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1114	ONNO	NO dimer	¹A_g	trans C2H
1115	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1116	CO₃^--	carbonate	¹A₁^'	D_3h
1117	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1118	NO₃^-	nitrate anion	¹A₁^'	D_3h
1119	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1120	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1121	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1122	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1123	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1124	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1125	SeO₃	selenium trioxide	¹A₁^'	D_3h
1126	HNO₃	Nitric acid	¹A^'	C_s
1127	HSO₃	Hydroxysulfonyl radical	²A	C₁
1128	NH₂NO₂	nitramide	¹A^'	C_s
1129	H₂CO₃	Carbonic acid	¹A₁	C_2v
1130	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1131	H₂SO₃	Sulfurous acid	¹A^'	C_s
1132	CH₃ONO	Methyl nitrite	¹A^'	C₁
1133	NH₂COOH	Carbamic acid	¹A^'	C_s
1134	NH₂COOH	Carbamic acid	¹A	C₁
1135	H₃BO₃	Boric acid	¹A^'	C_3h
1136	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1137	C₃H₄O	allenol	¹A^'	C_s
1138	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1139	C₃H₄O	Methylketene	¹A^'	C_s
1140	NH₂CONH₂	Urea	¹A	C₂
1141	NH₂CONH₂	Urea	¹A^'	C_s
1142	NH₂CONH₂	Urea	¹A₁	C_2v
1143	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1144	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1145	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1146	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1147	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1148	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1149	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1150	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1151	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1152	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1153	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1154	C₃H₅OH	Cyclopropanol	¹A	C₁
1155	C₃H₆O	2-Propen-1-ol	¹A	C₁
1156	C₃H₆O	Acetone enol	¹A^'	C_s
1157	C₃H₆O	Oxetane	¹A₁	C_2v
1158	C₃H₆O	Oxetane	¹A^'	C_s
1159	CH₃COCH₃^-	acetone anion	²A^'	C_s
1160	C₃H₆S	Thiirane, methyl-	¹A	C₁
1161	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1162	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1163	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1164	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1165	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1166	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1167	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1168	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1169	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1170	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1171	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1172	FNO₂	Nitryl fluoride	¹A₁	C_2v
1173	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1174	ClNO₂	Nitryl chloride	¹A₁	C_2v
1175	ClONO	chlorine nitrite	¹A^'	CS cis
1176	BrONO	Bromine nitrite	¹A^'	CS trans
1177	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1178	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1179	Cl₂CS	Thiophosgene	¹A₁	C_2v
1180	COBr₂	Carbonic dibromide	¹A₁	C_2v
1181	BF₃	Borane, trifluoro-	¹A^'	D_3h
1182	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1183	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1184	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1185	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1186	BF₃⁺	boron trifluoride cation
1187	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1188	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1189	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1190	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1191	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1192	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1193	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1194	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1195	BBr₃	Boron tribromide	¹A₁^'	D_3h
1196	ClO₃^-	chlorate anion	¹A₁	C_3v
1197	CF₃	Trifluoromethyl radical	²A₁	C_3v
1198	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1199	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1200	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1201	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1202	CCl₃	Trichloromethyl radical	²A₁	C₃
1203	CCl₃^-	Trichloromethyl anion	¹A₁	C_3v
1204	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1205	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1206	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1207	FOOF	Perfluoroperoxide	¹A	C₂
1208	ClO₂F	Chloryl fluoride	¹A^'	C_s
1209	F₂SO	Thionyl Fluoride	¹A^'	C_s
1210	ClOOCl	Dichlorine dioxide	¹A	C₂
1211	FSSF	Difluorodisulfane	¹A	C₂
1212	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1213	SOCl₂	thionyl chloride	¹A^'	C_s
1214	SeOCl₂	selenium oxychloride	¹A^'	C_s
1215	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1216	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1217	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1218	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1219	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1220	NCl₃	nitrogen trichloride	¹A₁	C_3v
1221	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1222	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1223	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1224	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1225	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1226	NI₃	Nitrogen triiodide
1227	PI₃	Phosphorus triiodide
1228	ClSSCl	Disulfur dichloride	¹A	C₂
1229	SF₃	Sulfur trifluoride	²A^'	C_s
1230	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1231	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1232	BrF₃	Bromine trifluoride	¹A₁	C_2v
1233	HClO₃	Chloric Acid	¹A^'	C_s
1234	HClO₃	Chloric Acid	¹A	C₁
1235	CDCl₃	trichloromethane-d	¹A₁	C_3v
1236	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1237	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1238	CHFClBr	fluorochlorobromomethane	¹A	C₁
1239	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1240	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1241	AsF₃H⁺	Arsenic trifluoride, protonated
1242	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1243	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1244	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1245	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1246	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1247	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1248	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1249	CH₃COF	Acetyl fluoride	¹A^'	NULL
1250	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1251	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1252	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1253	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1254	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1255	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1256	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1257	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1258	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1259	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1260	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1261	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1262	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1263	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1264	B₅H₉	pentaborane9
1265	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1266	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1267	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1268	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1269	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1270	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1271	C₅H₆	Propellane	¹A₁	D_3h
1272	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1273	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1274	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1275	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1276	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1277	C₅H₈	1,4-Pentadiene	¹A	C₂
1278	C₅H₈	1-pentyne	¹A^'	C_s
1279	C₅H₈	2,3-Pentadiene	¹A	C₁
1280	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1281	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1282	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1283	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1284	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1285	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1286	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1287	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1288	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1289	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1290	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1291	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1292	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1293	C₄H₄N	pyrrolide radical	²A₂	C_2v
1294	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1295	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1296	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1297	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1298	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1299	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1300	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1301	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1302	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1303	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1304	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1305	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1306	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1307	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1308	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1309	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1310	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1311	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1312	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1313	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1314	CaCO₃	Calcium Carbonate	¹A₁	C_2v
1315	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1316	PO₄^---	phosphate	¹A₁	T_d
1317	SO₄^--	sulfate	¹A₁	T_d
1318	HOONO₂	peroxy nitric acid	¹A	C₁
1319	HSO₄^-	bisulfate anion	¹A^'	C_s
1320	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1321	CHOCOOH	oxo acetic acid	¹A^'	C_s
1322	H₂SO₄	Sulfuric acid	¹A	C₁
1323	H₂SeO₄	Selenic acid	¹A	C₂
1324	C₃H₃NO	Oxazole	¹A^'	C_s
1325	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1326	H₃PO₄	Phosphoric Acid	¹A	C₃
1327	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1328	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1329	C₃H₄O₂	propanedial	¹A	C₁
1330	C₃H₄O₂	propenalol	¹A^'	C_s
1331	HOCHCCHOH	allenediol	¹A	C₂
1332	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1333	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1334	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1335	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1336	C₄H₆O	cis-2-butenal	¹A	C_s
1337	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1338	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1339	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1340	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1341	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1342	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1343	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1344	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1345	CH₂CHSCHCH₂	Divinyl sulfide
1346	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1347	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1348	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1349	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1350	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1351	C₄H₈O	Cyclobutanol	¹A^'	C₁
1352	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1353	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1354	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1355	C₄H₁₀O	1-Butanol	¹A^'	C_s
1356	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1357	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1358	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1359	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1360	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1361	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1362	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1363	FNO₃	Fluorine nitrate	¹A^'	C_s
1364	ClONO₂	Chlorine nitrate	¹A^'	C_s
1365	BrONO₂	Bromine nitrate	¹A^'	C_s
1366	ClO₄^-	perchlorate anion	¹A₁	T_d
1367	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1368	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1369	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1370	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1371	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1372	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1373	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1374	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1375	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1376	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1377	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1378	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1379	CF₃I	trifluoroiodomethane	¹A₁	C_3v
1380	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1381	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1382	CCl₃I	trichloroiodomethane
1383	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1384	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1385	CBr₄	Carbon tetrabromide	¹A₁	T_d
1386	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1387	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1388	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1389	HClO₄	perchloric acid	¹A	C_s
1390	HSO₃F	Fluorosulfonic acid	¹A	C₁
1391	CF₃OH	trifluoromethanol	¹A^'	C_s
1392	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1393	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1394	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1395	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1396	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1397	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1398	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1399	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1400	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1401	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1402	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1403	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1404	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1405	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1406	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1407	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1408	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1409	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1410	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1411	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1412	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1413	C₆H₄	Benzyne	¹A₁	C_2v
1414	C₆H₅	phenyl	²A₁	C_2v
1415	C₆H₅^-	phenyl anion	¹A₁	C_2v
1416	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1417	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1418	C₆H₆	Benzvalene	¹A₁	C_2v
1419	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1420	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1421	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1422	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1423	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1424	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1425	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1426	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1427	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1428	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1429	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1430	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1431	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1432	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1433	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1434	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1435	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1436	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1437	C₆H₁₀	1-Hexyne	¹A^'	C_s
1438	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1439	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1440	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1441	C₆H₁₀	2-Hexyne	¹A^'	C₁
1442	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1443	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1444	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1445	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1446	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1447	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1448	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1449	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1450	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1451	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1452	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1453	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1454	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1455	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1456	C₆H₁₂	hex-1-ene	¹A^'	C_s
1457	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1458	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1459	CH₃N₅	5-Aminotetrazole	¹A	C₁
1460	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1461	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1462	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1463	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1464	B₃N₃H₆	borazine	¹A₁^'	D_3h
1465	C₆H₆	Fulvene	¹A₁	C_2v
1466	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1467	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1468	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1469	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1470	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1471	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1472	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1473	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1474	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1475	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1476	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1477	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1478	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1479	C₂O₄^--	oxalate anion	¹A₁	D_2d
1480	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1481	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1482	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1483	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1484	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1485	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1486	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1487	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1488	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1489	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1490	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1491	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1492	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1493	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1494	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1495	C₄H₅NS	4-Methylthiazole	¹A	C₁
1496	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1497	C₅H₆O	2H-Pyran
1498	C₅H₆O	2-methylfuran	¹A^'	C_s
1499	C₅H₆O	3-Methylfuran	¹A^'	C_s
1500	C₅H₆O	Pentadienal
1501	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1502	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1503	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1504	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1505	C₄H₆OS	2,3-dihydrothiophene-2-ol	¹A	C₁
1506	C₄H₆OS	2,5-dihydrothiophene-3-ol	¹A	C₁
1507	C₄H₆OS	4,5-dihydrothiophene-2-ol	¹A	C₁
1508	C₄H₆OS	4,5-dihydrothiophene-3-ol	¹A	C₁
1509	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1510	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1511	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1512	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1513	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1514	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1515	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1516	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1517	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1518	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1519	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1520	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1521	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1522	C₃H₇ONO	Propyl nitrite	¹A	C₁
1523	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1524	C₅H₈O	Cyclopentanone	¹A	C₂
1525	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1526	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1527	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1528	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1529	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1530	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1531	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1532	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1533	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1534	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1535	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1536	C₄H₉NO	Butanamide	¹A	C₁
1537	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1538	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1539	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1540	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1541	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1542	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1543	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1544	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1545	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1546	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1547	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1548	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1549	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1550	C₅H₁₂O	2-Pentanol	¹A	C₁
1551	C₅H₁₂O	3-Pentanol	¹A	C₁
1552	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1553	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1554	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1555	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1556	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1557	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-
1558	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1559	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1560	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1561	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1562	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1563	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1564	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1565	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1566	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1567	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1568	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1569	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1570	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1571	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1572	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1573	SF₅	Sulfur pentafluoride	²A₁	C_4v
1574	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1575	BrF₅	bromine pentafluoride	¹A₁	C_4v
1576	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1577	IF₅	pentafluoroiodine
1578	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1579	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1580	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1581	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1582	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1583	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1584	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1585	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1586	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1587	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1588	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1589	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1590	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1591	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1592	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1593	C₄H₈O₂	Butanoic acid	¹A	C₁
1594	C₆H₅CH₂	benzyl radical	²B₁	C_s
1595	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1596	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1597	C₇H₁₄	cycloheptane	¹A	C₂
1598	C₇H₁₆	2-methylhexane	¹A	C₁
1599	C₇H₁₆	3-methylhexane	¹A	C₁
1600	C₆H₁₅N	triethylamine	¹A	C₃
1601	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1602	C₅H₄O₂	furfural	¹A^'	OCCO cis
1603	C₅H₄O₂	furfural	¹A^'	OCCO trans
1604	C₅H₅NO	2(1H)-Pyridinone	¹A^'	C_s
1605	C₅H₅NO	2(3H)-Pyridinone	¹A	C_s
1606	C₅H₅NO	2(5H)-Pyridinone	¹A^'	C_s
1607	C₅H₅NO	3(2H)-Pyridinone	¹A^'	C_s
1608	C₅H₅NO	3(4H)-Pyridinone	¹A^'	C₁
1609	C₅H₅NO	3(6H)-Pyridinone	¹A^'	C_s
1610	C₅H₅NO	4(1H)-Pryidinone	¹A^'	C_s
1611	C₅H₅NO	4(3H)-Pryidinone	¹A^'	C_s
1612	C₅H₅NO	4-Pyridinol	¹A^'	C_s
1613	C₆H₆O	2,4-Cyclohexadienone	¹A	C_s
1614	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1615	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1616	C₅H₈O₂	Acetylacetone	¹A	C₂
1617	C₇H₁₀	Norbornene
1618	C₆H₁₂O	Oxepane
1619	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1620	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1621	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1622	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1623	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1624	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1625	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1626	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1627	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1628	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1629	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1630	C₈H₆	Calicene	¹A₁	C_2v
1631	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1632	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1633	C₈H₆	Pentalene	¹A_g	C_2h
1634	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1635	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1636	C₈H₁₆	cyclooctane	¹A₁	D_4d
1637	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1638	S₄N₄	Tetrasulfur tetranitride
1639	S₈	Octasulfur	¹A₁	D_4d
1640	C₅H₉NO₂	Proline	¹A	C₁
1641	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1642	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1643	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1644	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1645	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1646	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1647	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1648	C₆H₄Cl₂	1,4-dichlorobenzene
1649	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1650	C₉H₈	Indene	¹A^'	C_s
1651	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1652	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1653	C₉H₂₀	Nonane	¹A₁	C_2v
1654	C(CN)₄	tetracyanomethane	¹A₁	T_d
1655	C₅H₄N₄	purine	¹A	C_s
1656	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1657	CH₃COC₆H₅	acetophenone	¹A	C₁
1658	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
1659	C₃F₆	hexafluoropropene
1660	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1661	C₈H₁₈O	1-Octanol
1662	C₁₀H₈	Azulene	¹A₁	C_2v
1663	C₁₀H₈	naphthalene	¹A_g	D_2h
1664	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
1665	C₁₀H₂₂	Decane	¹A_G	C_2h
1666	C₄F₆	perfluorobutadiene	¹A_g	C_2h
1667	C₄F₆	perfluorobutadiene	¹A	C₂
1668	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
1669	C₁₂H₈	biphenylene	¹A_g	D_2h
1670	C₁₂H₁₀	Heptalene	¹A	C₂
1671	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
1672	S₂F₁₀	disulphur decafluoride
1673	C₁₄H₁₄	Bibenzyl	¹A	C₂
1674	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
1675	C₆H₅COC₆H₅	benzophenone	¹A	C₂
1676	C₁₆H₁₀	Pyrene	¹A_g	D_2h
1677	C₁₉H₁₆	Triphenylmethane	¹A	C₃
1678	C₂₄H₁₂	Coronene	¹A_1G	D_6h
1679	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	H₂I⁺	Iodonium	h2i+
42	Fe	Iron atom	fe
43	Xe	Xenon atom	xe
44	HeLi⁺	Helium Lithium cation	heli+
45	XeH⁺	Xenon, protonated	xeh+
46	Co	Cobalt atom	cobalt
47	Ni	Nickel atom	ni
48	Li₂⁺	lithium diatomic cation	li2+
49	Cu₂	Copper diatomic	cu2
50	LiAl	Lithium Aluminum	lial
51	B₂^-	Boron diatomic anion	b2-
52	HBBH	Diborane(2)	hbbh
53	B₂H₆⁺	Diborane cation	b2h6
54	CaC	Calcium monocarbide	cac
55	SiGe	Silicon Germanium	sige
56	C₂H₂	Acetylene	c2h2
57	C₂H₂⁺	acetylene cation	c2h2+
58	H₂CC^-	vinylidene anion	h2cc-
59	HCCH^-	acetylene anion	c2h2-
60	Si₂H₂	disilyne	si2h2
61	CuCH₃	monomethyl copper	cuch3
62	C₂H₄	Ethylene	c2h4
63	Si₂H₄	Disilene	si2h4
64	LiP	Lithium monophosphide	lip
65	MgN	Magnesium Nitride	mgn
66	BN^-	boron nitride anion	bn-
67	BN⁺	boron nitride cation	bn+
68	TiN	Titanium mononitride	tin
69	SbN	Antimony nitride	sbn
70	HCN^-	Hydrogen cyanide anion	hcn-
71	HNC⁺	hydrogen isocyanide cation	hnc+
72	HCP⁺	Phosphaethyne cation	hcp+
73	LiNH₂	lithium amide	linh2
74	H₂NN	Isodiazene	h2nn
75	CH₂NH⁺	Methanimine cation	ch2nh+
76	CHNH₂	aminomethylene	chnh2
77	CHNH₂⁺	Aminocarbene cation	chnh2+
78	BH₂NH₂	Boranamine	bh2nh2
79	SiH₃NH₂	Silane, amino	sih3nh2
80	BH₃PH₃	borane phosphine	bh3ph3
81	N₂H₇⁺	ammonia ammonium dimer	n2h7+
82	LiSe	Lithium monoselenide	lise
83	GaS	Gallium monosulfide	gas
84	BO⁺	boron monoxide cation	bo+
85	SiSe	Silicon Monoselenide	sise
86	SiSe⁺	Silicon Monoselenide cation	sise+
87	GeSe	Germanium monoselenide	gese
88	O₂^--	dioxygen dianion	o2--
89	SeO^-	selenium monoxide anion	seo-
90	SeS^-	selenium monosulfide anion	ses-
91	TeO	Tellurium monoxide	teo
92	Te₂	Tellurium diatomic	te2
93	CaOH	Calcium monohydroxide	caoh
94	COH	Hydroxymethylidyne	coh
95	HNO^-	Nitrosyl hydride anion	hno-
96	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
97	SOH	Sulfur Hydroxide	soh
98	SOH⁺	Sulfur Monoxide, protonated	soh+
99	H₂CO	Formaldehyde	h2co
100	H₂CO⁺	formaldehyde cation	h2co+
101	H₂CSe	Selenoformaldehyde	h2cse
102	H₂OO	water oxide	h2oo
103	HOSH	hydrogen thioperoxide	hosh
104	H₂Se₂	hydrogen diselenide	h2se2
105	NH₂OH⁺	Hydroxylamine cation	nh2oh+
106	NH₂SH	Thiohydroxylamine	nh2sh
107	NH₃S	sulfidoazane	nh3s
108	SiH₃OH	silanol	sih3oh
109	CH₃SeH	Methane selenol	ch3seh
110	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
111	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
112	H₂ONH₃	Water Ammonia Dimer	h2onh3
113	KI	Potassium Iodide	ki
114	ZnF^-	Zinc monofluoride anion	znf-
115	ZnF⁺	Zinc monofluoride cation	znf+
116	CaBr	Calcium monobromide	cabr
117	BF^-	Boron monofluoride anion	bf-
118	BF⁺	Boron monofluoride cation	bf+
119	AlBr	Aluminum monobromide	albr
120	AlI	Aluminum monoiodide	ali
121	GaBr	Gallium monobromide	gabr
122	CF⁺	carbon monofluoride cation	cf+
123	GeF	Germanium monofluoride	gef
124	GeCl⁺	Germanium monochloride cation	gecl+
125	SiBr⁺	Silicon monobromide cation	sibr+
126	NF^-	nitrogen monofluorine anion	nf-
127	NF⁺	nitrogen monofluoirde cation	nf+
128	PBr	Phosphorus monobromide	pbr
129	SbF	Antimony monofluoride	sbf
130	SbCl	Antimony monochloride	sbcl
131	FO^-	flourine oxide anion	fo-
132	FO⁺	fluorine monoxide cation	fo+
133	BrO⁺	Bromine monoxide cation	bro+
134	SBr	Sulfur monobromide radical	sbr
135	SBr⁺	Sulfur monobromide cation	sbr+
136	IO	Iodine monoxide	io
137	SeBr	Selenium monobromide	sebr
138	ClF^-	clorine monofluoride anion	clf-
139	I₂	Iodine diatomic	i2
140	HSiF	fluorosilylene	hsif
141	HSiCl	Chlorosilylene	hsicl
142	HSiBr	monobromosilylene	hsibr
143	HOCl⁺	hypochlorous acid cation	hocl+
144	HOI	Hypoiodous acid	hoi
145	FHF	Hydrogen difluoride	fhf
146	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
147	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
148	CH₂F⁺	fluoromethyl cation	ch2f+
149	CH₂Cl⁺	chloromethyl cation	ch2cl+
150	NH₂Cl	chloramine	nh2cl
151	H₂F₂	Hydrogen fluoride dimer	h2f2
152	CH₃F⁺	methyl fluoride cation	ch3f+
153	CH₃Cl	Methyl chloride	ch3cl
154	CH₃Cl⁺	Methyl chloride cation	ch3cl+
155	CH₃Br	methyl bromide	ch3br
156	GeH₃F	monofluorogermane	geh3f
157	GeH₃Cl	monochlorogermane	geh3cl
158	CH₃I	methyl iodide	ch3i
159	SiH₃I	Silyl Iodide	sih3i
160	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
161	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
162	NH₄Cl	Ammonium chloride	nh4cl
163	LiNe⁺	Lithium Neon cation	line+
164	SiC₂	Silicon dicarbide	sic2
165	C₃H₄	cyclopropene	cprop
166	CH₃CCH	propyne	propyne
167	C₃H₆	Cyclopropane	c3h6
168	CH₂CHCH₃	Propene	propene
169	Si₃H₈	trisilane	si3h8
170	CuCN	Copper cyanide	cucn
171	AlCN	Aluminum monocyanide	alcn
172	AlNC	Aluminum isocyanide	alnc
173	CNN	Diazocarbene	cnn
174	N₃^-	azide anion	n3-
175	HCNN	diazomethyl radical	hcnn
176	HN₃⁺	Hydrazoic acid cation	hn3+
177	CH₂N₂	diazirine	ch2n2
178	CH₂NN	diazomethane	ch2nn
179	HNNNH⁺	1,2-Triazadienium	n2h3+
180	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
181	CH₃CN^-	acetonitrile anion	ch3cn-
182	CH₃CN⁺	Acetonitrile cation	ch3cn+
183	HCNCH₂⁺	2H-Azirine cation	hcnch2+
184	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
185	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
186	NHCHNH₂	aminomethanimine	cn2h4
187	C₂H₅N	Aziridine	c2h5n
188	NH₂BHNH₂	diaminoborane	nh2bhnh2
189	CH₃NHCH₃	Dimethylamine	ch3nhch3
190	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
191	Na₂S	Sodium sulfide	na2s
192	LiO₂	Lithium dioxide	lio2
193	NaO₂	Sodium superoxide	nao2
194	CO₂	Carbon dioxide	co2
195	CO₂^-	Carbon dioxide anion	co2-
196	OCS⁺	Carbonyl sulfide cation	cos+
197	CS₂	Carbon disulfide	cs2
198	CS₂⁺	Carbon disulfide cation	cs2+
199	SCSe	Carbon sulfide selenide	scse
200	SCTe	Carbon sulfide Telluride	scte
201	NSO	sulfinyl amidogen	NSO
202	SNO	Nitrogen oxide sulfide	sno
203	TeO₂	Tellurium Dioxide	teo2
204	CS₂H⁺	Carbon disulfide, protonated	cs2h+
205	HNCO	Isocyanic acid	hnco
206	HNCS	Isothiocyanic acid	hncs
207	HSCN	thiocyanic acid	hscn
208	HNNO	nitrosoazane	hnno
209	C₂H₂O	Oxirene	oxirene
210	CH₂CS	Thioketene	ch2cs
211	CH₂O₂	Dioxirane	diox
212	CH₃CO^-	Acetyl anion	ch3co-
213	CHSNH₂	thioformamide	chsnh2
214	NHCHSH	Methanimidothioic acid	nhchsh
215	C₂H₄O	Ethylene oxide	c2h4o
216	C₂H₄O⁺	ethylene oxide cation	c2h4o+
217	CH₃CHO	Acetaldehyde	ch3cho
218	CH₃CHO⁺	acetaldehyde cation	ch3cho+
219	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
220	CH₂CHSH	Ethenethiol	ch2chsh
221	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
222	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
223	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
224	HSCH₂SH	Methanedithiol	ch4s2
225	H₂OH₂CO	water formaldehyde dimer	h2oh2co
226	NH₂CH₂OH	aminomethanol	nh2ch2oh
227	CH₃CH₂OH	Ethanol	etoh
228	CH₃OCH₃	Dimethyl ether	meome
229	CH₃SCH₃	Dimethyl sulfide	mesme
230	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
231	CH₃OHH₂O	methanol water dimer	ch3ohh2o
232	H₂OCH₃OH	water methanol dimer	h2och3oh
233	FBO	Boron monofluoride monoxide	fbo
234	BeBr₂	Beryllium bromide	bebr2
235	CaBr₂	Calcium dibromide	cabr2
236	OPCl	Phosphorus oxychloride	opcl
237	INO	Nitrosyl iodide	ino
238	FOO	Dioxygen monofluoride radical	foo
239	FOO⁺	Fluorine dioxide cation	foo+
240	BrOO	Bromine dioxide	broo
241	PF₂	Phosphorus difluoride	pf2
242	PF₂⁺	Phosphorus difluoride cation	pf2+
243	SeF₂	Selenium difluoride	sef2
244	SeCl₂	Selenium Dichloride	secl2
245	SBr₂	Sulfur dibromide	sbr2
246	SeBr₂	Selenium dibromide	sebr2
247	Br₃^-	tribromide anion	br3-
248	I₃^-	triiodide	i3-
249	SFCl	Sulfur chloride fluoride	sfcl
250	CHF₂⁺	difluoromethyl cation	chf2+
251	CHFCl	Chlorofluoromethyl radical	chfcl
252	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
253	CHCl₂⁺	dichloromethyl cation	chcl2+
254	CHBr₂	dibromomethyl radical	chbr2
255	NHF₂	difluoramine	nhf2
256	NHCl₂	dichloroamine	nhcl2
257	CH₂F₂	Methane, difluoro-	ch2f2
258	SiH₂F₂	difluorosilane	sih2f2
259	CH₂Cl₂	Methylene chloride	ch2cl2
260	CH₂Br₂	dibromomethane	ch2br2
261	CH₂ClI	chloroiodomethane	ch2cli
262	CH₂BrI	bromoiodomethane	ch2bri
263	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
264	CH₂CHF	Ethene, fluoro-	ch2chf
265	CH₂CHF⁺	fluoroethene cation	ch2chf+
266	C₂H₃Cl	Ethene, chloro-	ch2chcl
267	C₂H₃I	Vinyl iodide	c2h3i
268	CH₂FOH	fluoromethanol	ch2foh
269	C₂H₅F	fluoroethane	c2h5f
270	CH₃CH₂Cl	Ethyl chloride	c2h5cl
271	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
272	C₂H₅Br	Ethyl bromide	etbr
273	XeF₂	Xenon difluoride	xef2
274	C₄H₄	Tetrahedrane	c4h4
275	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
276	B(CH₃)₃	trimethylborane	bme3
277	Al(CH₃)₃	trimethyl aluminum	tma
278	CH₃CH(CH₃)CH₃	Isobutane	isobutane
279	SiH(CH₃)₃	trimethylsilane	trimsi
280	H₂CNCN	cyanamide, methylene	ch2ncn
281	HNCCNH	Ethenediimine	hnccnh
282	C₃H₃N	acrylonitrile	ch2chcn
283	C₂H₅CN	ethyl cyanide	c2h5cn
284	H₂NCHCHNH₂	diaminoethylene	dae
285	C₃H₇N	Azetidine	azet
286	C₂H₈N₂	Ethylenediamine	ethdiam
287	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
288	N(CH₃)₃	Trimethylamine	trimeam
289	N(SiH₃)₃	trisilylamine	tsa
290	As(CH₃)₃	trimethyl arsine	tmas
291	Li₂O₂	dilithium dioxide	li2o2
292	Na₂O₂	disodium dioxide	na2o2
293	K₂O₂	dipotassium dioxide	k2o2
294	CO₃	Carbon trioxide	co3
295	CS₃^--	Carbonotrithioate	cs3--
296	SO₃^--	Sulfate dianion	so3--
297	S₄	Sulfur tetramer	s4
298	TeO₃	Tellurium trioxide	teo3
299	HCO₃^-	bicarbonate anion	hco3-
300	C₂H₂CO	cyclopropenone	c2h2co
301	C₃H₂O	Propadienal	c3h2o
302	HCCCHO	2-propynal	hcccho
303	C₂H₂O₂	Ethanedial	c2h2o2
304	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
305	H₂CS₃	thiocarbonic acid	h2cs3
306	C₂H₃NO	Nitrosoethylene	c2h3no
307	CH₃NCO	methylisocyante	ch3nco
308	HOCH₂CN	cyanomethanol	hoch2cn
309	CH₃COO^-	acetate anion	ch3coo-
310	CH₃NO₂	Methane, nitro-	ch3no2
311	H₃AlO₃	Aluminum hydroxide	h3alo3
312	C₃H₄O	2-Propyn-1-ol	c107197
313	CH₂CHCHO	Acrolein	c3h4o
314	NH₂CONH₂⁺	Urea cation	urea+
315	NH₂CSNH₂	Thiourea	thiourea
316	CH₃COOH	Acetic acid	ch3cooh
317	CH₃OCHO	methyl formate	ch3ocho
318	CHOCH₂OH	hydroxy acetaldehyde	haa
319	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
320	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
321	HCOOHH₂O	Formic acid water dimer	hcoohh2o
322	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
323	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
324	CH₃C(OH)=NH	Ethaninidic acid	eia
325	CH₃CONH₂	Acetamide	acetamide
326	CH₃CSNH₂	Ethanethioamide	ch3csnh2
327	C₃H₆O	Propylene oxide	prox
328	CH₃CH₂CHO	Propanal	propanal
329	CH₃COCH₃	Acetone	acetone
330	C₃H₆S	Thietane	thietane
331	C₂H₆O₂	1,2-Ethanediol	ethdiol
332	CH₃SOCH₃	Dimethyl sulfoxide	dmso
333	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
334	C₃H₇OH	1-Propanol	proh
335	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
336	C₃H₇SH	1-Propanethiol	prsh
337	CH₃CHSHCH₃	2-Propanethiol	isoprsh
338	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
339	Li₂F₂	Lithium fluoride dimer	li2f2
340	Na₂F₂	Sodium Fluoride Dimer	na2f2
341	CF₂O	Carbonic difluoride	f2co
342	CF₂O⁺	Carbonic difluoride cation	f2co+
343	COFCl	Carbonic chloride fluoride	cofcl
344	CCl₂O	Phosgene	cl2co
345	BClF₂	Chlorodifluoroborane	bclf2
346	BCl₃⁺	Boron Trichloride cation	bcl3+
347	AlBr₃	Aluminum Bromide	albr3
348	ClO₃	Chlorine trioxide	clo3
349	BrO₃^-	Bromate anion	bro3-
350	CF₂Cl	difluorochloromethyl radical	cf2cl
351	CFCl₂	dichlorofluoromethyl radical	cfcl2
352	CBr₃	tribromomethyl radical	cbr3
353	SSCl₂	Thiothionyl chloride	sscl2
354	SbF₃	Antimony Trifluoride	sbf3
355	SbCl₃	Antimony Trichloride	sbcl3
356	AsBr₃	Arsenic tribromide	asbr3
357	IF₃	iodone trifluoride	if3
358	CHF₃	Methane, trifluoro-	chf3
359	CHF₂Cl	difluorochloromethane	chf2cl
360	SiHF₃	trifluorosilane	sihf3
361	CHFCl₂	fluorodichloromethane	chfcl2
362	CHCl₃	Chloroform	chcl3
363	CHF₂I	difluoroiodomethane	chf2i
364	CHBr₂F	dibromofluoromethane	chbr2f
365	CHFClI	fluorochloroiodomethane	chfcli
366	CHCl₂I	dichloroiodomethane	chcl2i
367	CHClBr₂	Methane, dibromochloro-	chclbr2
368	CHBr₃	bromoform	chbr3
369	CHI₃	Iodoform	chi3
370	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
371	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
372	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
373	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
374	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
375	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
376	CH₂ClCHO	chloroacetaldehyde	ch2clcho
377	CH₃COCl	Acetyl Chloride	ch3cocl
378	C₂H₄F₂	1,2-difluoroethane	c2h4f2
379	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
380	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
381	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
382	CH₂CFCH₃	2-fluoropropene	2fpro
383	CH₂CHCH₂F	Allyl Fluoride	allylf
384	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
385	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
386	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
387	CH₃CH₂CH₂Br	n-propyl bromide	prbr
388	CH₃CHBrCH₃	i-propyl bromide	iprbr
389	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
390	C₅H₄	pentatetraene	ptrene
391	C₅H₅^-	cylopentadienyl anion	c5h5-
392	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
393	C₅H₇	1,3-pentadienyl radical	pdyl
394	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
395	C₅H₈	Bicyclo[1.1.1]pentane	bcp
396	C₅H₈	Cyclopentene	c142290
397	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
398	C₅H₁₀	Cyclopentane	c287923
399	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
400	C₅H₁₂	Butane, 2-methyl-	buta2
401	C₅H₁₂	Pentane	pentane
402	Si(CH₃)₄	tetramethylsilane	tms
403	C₃H₂N₂	Malononitrile	c3h2n2
404	C₂H₃N₃	1H-1,2,4-Triazole	c288880
405	C₃H₄N₂	1H-Pyrazole	1hpyraz
406	C₄H₅N	2H-pyrrole	pyrrole2
407	C₄H₅N	3H-pyrrole	pyrrole3
408	C₄H₅N	Pyrrole	pyrrole
409	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
410	C₃H₆N₂	3-Aminopropionitrile	c151188
411	C₅H₈	Bicyclo[2.1.0]pentane	c185944
412	C₅H₈	Spiropentane	c157404
413	C₄H₉N	Pyrrolidine	pyrrolidine
414	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
415	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
416	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
417	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
418	B₂O₃	diboron trioxide	b2o3
419	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
420	CHOOCHO	diformyl ether	choocho
421	C₃H₃NO	Isoxazole	isox
422	C₃H₃NS	Thiazole	thiazole
423	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
424	C₄H₄O	Furan	furan
425	C₄H₄O⁺	Furan cation	furan+
426	C₄H₄S	Thiophene	furans
427	C₄H₄Se	selenophene	c4h4se
428	C₃H₄O₂	β–Propiolactone	beta
429	C₃H₄O₂	2-Propenoic acid	propenoic2
430	C₂H₄O₃	trioxolane124	triox
431	HOCH₂COOH	Hydroxyacetic acid	hac
432	CH₂CHCONH₂	Acrylamide	c79061
433	CH₅N₃S	Hydrazinecarbothioamide	c79196
434	H₂NCH₂COOH	Glycine	glycine
435	CH₃COOCH₃	methyl acetate	aame
436	HCOOC₂H₅	Ethyl formate	faee
437	C₃H₇NO	dimethylformamide	dmf
438	C₃H₇NO	Propanamide	propanam
439	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
440	C₄H₈O	Furan, tetrahydro-	thf
441	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
442	CH₃COCH₂CH₃	2-Butanone	buta2one
443	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
444	CHOCH₂CH₂CH₃	Butanal	butanal
445	C₃H₈O₂	Methane, dimethoxy-	c109875
446	C₃H₈O₂	Propylene glycol	c57556
447	C₃H₈S₂	1,3-Propanedithiol	c109808
448	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
449	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
450	C₄H₁₀O	Ethoxy ethane	etoet
451	C₄H₁₀O⁺	1-Butanol cation	butanol1+
452	C₂H₅SC₂H₅	Diethyl sulfide	etset
453	C₄H₉SH	1-Butanethiol	bush
454	TiCl₄	Titanium tetrachloride	ticl4
455	CF₄	Carbon tetrafluoride	cf4
456	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
457	CF₂Cl₂	difluorodichloromethane	cf2cl2
458	CFCl₃	Trichloromonofluoromethane	cfcl3
459	CCl₄	Carbon tetrachloride	ccl4
460	CCl₄⁺	Carbon tetrachloride cation	ccl4+
461	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
462	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
463	CBrCl₃	Methane, bromotrichloro-	cbrcl3
464	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
465	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
466	CFClBrI	fluorochlorobromoiodomethane	cfclbri
467	CF₂I₂	difluorodiiodomethane	cf2i2
468	CCl₂I₂	dichlorodiiodomethane	ccl2i2
469	CBr₃I	tribromoiododmethane	cbr3i
470	GeBr₄	Germanium tetrabromide	gebr4
471	CI₄	tetraiodomethane	ci4
472	SiI₄	silicon tetraiodide	sii4
473	SeF₄	Selenium tetrafluoride	sef4
474	SCl₄	Sulfur tetrachloride	scl4
475	C₂HF₃	Trifluoroethylene	c2hf3
476	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
477	CHClCCl₂	Trichloroethylene	chclccl2
478	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
479	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
480	CHClCCHCl	1,3-dichloroallene	chclcchcl
481	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
482	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
483	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
484	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
485	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
486	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
487	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
488	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
489	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
490	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
491	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
492	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
493	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
494	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
495	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
496	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
497	C₄H₉F	1-fluorobutane	butaf1
498	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
499	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
500	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
501	XeF₄	Xenon tetrafluoride	xef4
502	C₂H₂N₂O	Furazan	furazan
503	C₆H₆	Prismane	prismane
504	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
505	C₆H₆	Benzene	benzene
506	C₆H₆	Dewar Benzene	dewar
507	C₆H₆⁺	Benzene cation	c6h6+
508	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
509	C₆H₁₀	cyclohexene	cyclohexene
510	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
511	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
512	C₆H₁₂	3-methylenepentane	c760214
513	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
514	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
515	C₆H₁₂	Cyclohexane	cyclohexane
516	C₆H₁₂	Cyclopentane, methyl-	c96377
517	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
518	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
519	C₆H₁₄	Hexane	hexane
520	C₆H₁₄	Pentane, 2-methyl-	penta2
521	C₆H₁₄	Pentane, 3-methyl-	penta3
522	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine	n3p3
523	C₂H₂N₄	sym-tetrazine	ttz
524	C₃H₃N₃	1,3,5-Triazine	triazine135
525	C₄H₄N₂	1,3-Diazine	diazine13
526	C₄H₄N₂	Pyrazine	pyrazine
527	C₄H₄N₂	Pyridazine	pyridazine
528	C₄H₄N₂	Succinonitrile	c110612
529	C₅H₅N	E-2,4-pentadienenitrile	bdcn
530	C₅H₅N	Pyridine	pyridine
531	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
532	C₅H₉N	Pentanenitrile	c110598
533	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
534	C₅H₁₁N	Piperidine	piper
535	Li₂CO₃	Lithium Carbonate	li2co3
536	C₃H₂O₃	vinylene carbonate	vica
537	C₄H₄O₂	2(5H)-Furanone	furanone
538	C₄H₆O₂	γ–Butyrolactone	c96480
539	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
540	C₃H₆O₃	1,3,5-Trioxane	trioxane
541	C₄H₇NO	Methacrylamide	c79390
542	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
543	CH₃CH(NH₂)COOH	Alanine	alanine
544	CH₃NHCH₂COOH	Sarcosine	sarcosine
545	NH₂CH₂CH₂COOH	β–alanine	betaalanine
546	NH₂COOC₂H₅	Urethane	urethane
547	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
548	C₄H₈O₂	1,4-Dioxane	dioxan14
549	C₃H₈O₃	1,2,3-Propanetriol	glycerin
550	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
551	C₅H₁₀O	2-Pentanone	mpk
552	C₅H₁₀O	3-Pentanone	dek
553	C₅H₁₀O	Cyclopentanol	c96413
554	C₅H₁₀O	Pentanal	pal
555	C₄H₁₀O₂	1,3-Butanediol	budiol13
556	C₄H₁₀O₂	1,4-Butanediol	budiol14
557	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
558	C₄H₁₀OS	Diethyl sulfoxide	c70291
559	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
560	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
561	C₅H₁₂O	1-Pentanol	pentanol1
562	C₅H₁₂S	1-Pentanethiol	c110667
563	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
564	C₄F₂	difluorobutadiyne	c4f2
565	CF₃CN	Acetonitrile, trifluoro-	cf3cn
566	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
567	C₂F₄	Tetrafluoroethylene	c2f4
568	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
569	C₂ClF₃	Ethene, chlorotrifluoro-	c2f3cl
570	C₂FCl₃	fluorotrichloroethene	c2fcl3
571	C₂Cl₄	Tetrachloroethylene	c2cl4
572	C₂Br₄	tetrabromoethene	c2br4
573	CF₃OF	Trifluoromethylhypofluorite	cf3of
574	SiF₅^-	silicon pentafluoride anion	sif5-
575	SbCl₅	Antimony pentachloride	sbcl5
576	CF₃CHO	trifluoroacetaldehyde	cf3cho
577	CCl₃CHO	trichloroacetaldehyde	ccl3cho
578	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
579	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
580	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-	chcl2chcl2
581	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
582	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
583	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
584	C₆H₅CH₃	toluene	toluene
585	C₇H₈	cycloheptatriene	cht
586	C₇H₈	Norbornadiene	norbor
587	C₇H₈	Quadricyclane	qucy
588	C₇H₁₂	Norbornane	nor
589	C₇H₁₆	heptane	heptane
590	CH(CN)₃	tricyanomethane	mecn3
591	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
592	C₆H₇N	2-Methylpyridine	mp
593	C₆H₅NH₂	aniline	aniline
594	C₆H₁₃N	2-Methylpiperidine	pip2m
595	C₆H₁₃N	cyclohexanamine	cham
596	N₂O₅	Dinitrogen pentoxide	n2o5
597	C₄H₂O₃	Maleic Anhydride	malan
598	C₆H₅O	phenoxy radical	phenoxy
599	C₅H₅NO	2-Pyridinol	c109104
600	C₅H₅NO	3-Pyridinol	c109002
601	C₆H₅OH	phenol	phenol
602	C₆H₅SH	Benzenethiol	phsh
603	C₄H₈O₂S	Sulfolane	sulfolane
604	CH(C₂H₃)₃	trivinyl methane	tvm
605	C₆H₁₀O	cyclohexanone	chexo
606	C₆H₁₂O	hexanal	c6h12o
607	F₂CCCF₂	tetrafluoroallene	pfa
608	CF₃COCl	trifluoroacetyl chloride	cf3cocl
609	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
610	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
611	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
612	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
613	C₆H₅Cl	chlorobenzene	bzcl
614	C₆H₅Br	bromobenzene	bzbr
615	C₆H₅CHCH₂	Styrene	styrene
616	C₈H₈	cubane	cubane
617	C₆H₅CH₂CH₃	Ethylbenzene	etbz
618	CH₃C₆H₄CH₃	meta-xylene	mxylene
619	CH₃C₆H₄CH₃	paraxylene	pxylene
620	C₈H₁₈	Octane	c8h18
621	C₆H₅CN	phenyl cyanide	phcn
622	C₆H₁₂N₂	Triethylenediamine	ted
623	C₄O₄^--	squarate dianion	c4o4--
624	C₆H₄O₂	parabenzoquinone	pbq
625	C₄H₄N₂O₂	Uracil	uracil
626	C₆H₅CHO	benzaldehyde	benzal
627	C₆H₅OCH₃	Anisole	anisole
628	C₆H₁₂O₂	Hexanoic acid	hexa
629	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
630	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
631	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
632	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
633	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
634	C₂F₆	hexafluoroethane	c2f6
635	C₂Cl₆	hexachloroethane	c2cl6
636	IF₇	Iodine heptafluoride	if7
637	C₆H₄F₂	metadifluorobenzene	mdfb
638	C₆H₄F₂	orthodifluorobenzene	odfb
639	C₈H₇N	Indole	indole
640	C₆H₅NO₂	Nitrobenzene	c6h5no2
641	C₆H₅COOH	benzoic acid	benzo
642	C₁₀H₁₀	bullvalene	bullv
643	C₁₀H₁₆	adamantane	adamantane
644	C₆N₄^-	tetracyanoethylene anion	tcne-
645	C₃F₈	perfluoropropane	c3f8
646	Fe(CO)₅	Iron pentacarbonyl	ipc
647	Fe(C₅H₅)₂	ferrocene	fecp2
648	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
649	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
650	C₁₂H₈	Acenaphthylene	acenaph
651	C₁₂H₁₀	biphenyl	biphenyl
652	C₆F₆	hexafluorobenzene	c6f6
653	C₁₃H₁₀	Fluorene	fluorene
654	C₁₄H₁₀	Anthracene	anth
655	C₁₄H₁₀	Phenanthrene	phenanthrene
656	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