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

List of which calculations are completed at G3

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
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH	sodium hydride	¹Σ	C_∞v
27	NaH^-	sodium hydride anion	²Σ	C_∞v
28	NaH⁺	sodium hydride cation	²Σ	C_∞v
29	KH	Potassium hydride	¹Σ	C_∞v
30	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
31	Be	Beryllium atom	¹S	K_h
32	Be^-	Beryllium atom anion	²P	K_h
33	Be⁺	Beryllium atom cation	²S	K_h
34	Mg	Magnesium atom	¹S	K_h
35	Mg^-	Magnesium atom anion	²P	K_h
36	Mg⁺	Magnesium atom cation	²S	K_h
37	BeH	beryllium monohydride	²Σ	C_∞v
38	BeH^-	berylium monohydride anion	¹Σ	C_∞v
39	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
40	MgH	magnesium monohydride	²Σ	C_∞v
41	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
42	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
43	CaH	Calcium monohydride	²Σ	C_∞v
44	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
45	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
46	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
47	BeH₂⁺	Beryllium dihydride cation
48	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
49	B	Boron atom	²P	K_h
50	B^-	Boron atom anion	³P	K_h
51	B⁺	Boron atom cation	¹S	K_h
52	Al	Aluminum atom	²P	K_h
53	Al^-	Aluminum atom anion	³P	K_h
54	Al^-	Aluminum atom anion	¹D	K_h
55	Al⁺	Aluminum atom cation	¹S	K_h
56	Ga	Gallium atom	²P
57	Ga^-	Gallium atom anion	³P	O_h
58	Ga⁺	Gallium atom cation	¹S
59	BH	Boron monohydride	¹Σ	C_∞v
60	BH	Boron monohydride	³Π	C_∞v
61	BH^-	boron monohydride anion	²Π	C_∞v
62	BH^-	boron monohydride anion	⁴Σ	C_∞v
63	BH⁺	boron monohydride cation	²Σ	C_∞v
64	AlH	aluminum monohydride	¹Σ	C_∞v
65	AlH^-	aluminum monohydride anion	²Π	C_∞v
66	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
67	GaH	Gallium monohydride	¹Σ	C_∞v
68	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
69	BH₂	boron dihydride	²A₁	C_2v
70	BH₂^-	boron dihydride anion	³B₁	C_2v
71	BH₂^-	boron dihydride anion	¹A₁	C_2v
72	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
73	AlH₂	aluminum dihydride	²A₁	C_2v
74	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
75	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
76	BH₃	boron trihydride	¹A₁^'	D_3h
77	BH₃^-	boron trihydride anion	²A₂^"	D_3h
78	BH₃⁺	boron trihydride cation	²E^'	D_3h
79	BH₃⁺	boron trihydride cation	²B₂	C_2v
80	BH₃⁺	boron trihydride cation		C_2v
81	AlH₃	aluminum trihydride	¹A₁^'	D_3h
82	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
83	AlH₃^-	aluminum trihydride anion		C_3v
84	GaH₃	Gallium trihydride	¹A₁^'	D_3h
85	BH₄	borohydride	²B₂	C_2v
86	BH₄^-	borohydride anion	¹A₁	T_d
87	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
88	C	Carbon atom	³P₀	K_h
89	C^-	Carbon atom anion	⁴S	K_h
90	C^-	Carbon atom anion	²D	K_h
91	C⁺	Carbon atom cation	²P	K_h
92	Si	Silicon atom	³P	K_h
93	Si^-	Silicon atom anion	⁴S	K_h
94	Si⁺	Silicon atom cation	²P	K_h
95	Ge	Germanium atom	³P	K_h
96	Ge^-	Germanium anion	⁴S	K_h
97	Ge⁺	Germanium cation	²P	K_h
98	CH	Methylidyne	²Π_1/2	C_∞v
99	CH	Methylidyne	⁴Σ^-	C_∞v
100	CH^-	methylidyne anion	³Σ	C_∞v
101	CH⁺	Methylidyne cation	¹Σ	C_∞v
102	SiH	Silylidyne	²Π	C_∞v
103	SiH^-	silicon monohydride anion	³Σ	C_∞v
104	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
105	GeH	germylidene	²Π	C_∞v
106	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
107	CH₂	Methylene	³B₁	C_2v
108	CH₂	Methylene	¹A₁	C_2v
109	CH₂^-	methylene anion	²B₁	C_2v
110	CH₂⁺	methylene cation	²A₁	C_2v
111	SiH₂	silicon dihydride	¹A₁	C_2v
112	SiH₂	silicon dihydride	³B₁	C_2v
113	SiH₂^-	silicon dihydride anion	²B₁	C_2v
114	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
115	GeH₂	germylene	¹A₁	C_2v
116	GeH₂^-	germylene anion	²B₁	C_2v
117	CH₃	Methyl radical	²A₁	D_3h
118	CH₃^-	methyl anion	¹A₁	C_3v
119	CH₃⁺	methyl cation	¹A₁^'	D_3h
120	SiH₃	Silyl radical	²A₁	C_3v
121	SiH₃^-	Silyl anion	¹A₁	C_3v
122	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
123	GeH₃	Germyl radical	²A₁	C_3v
124	GeH₃⁺	germyl cation	¹A₁^'	D_3h
125	CD₄	methane-d4	¹A₁	T_d
126	CH₂D₂	methane-d2	¹A₁	C_2v
127	CH₃D	methane-d	¹A₁	C_3v
128	CH₄	Methane	¹A₁	T_d
129	CH₄^-	Methane anion	²A₁	T_d
130	CH₄^-	Methane anion	²A₁	C_3v
131	CH₄⁺	Methane cation	²B₁	C_2v
132	CH₄⁺	Methane cation	²B₂	D_2d
133	CHD₃	methane-d3	¹A₁	C_3v
134	SiH₄	Silane	¹A₁	T_d
135	SiH₄⁺	Silane cation	²B₁	C_2v
136	GeH₄	Germane	¹A₁	T_d
137	SiH₅⁺	Silane, protonated
138	N	Nitrogen atom	⁴S	K_h
139	N^-	Nitrogen atom anion	³S	K_h
140	N⁺	Nitrogen atom cation	³P	K_h
141	P	Phosphorus atom	⁴S	K_h
142	P^-	Phosphorus atom anion	³P	K_h
143	P⁺	Phosphorus atom cation	³P	K_h
144	As	Arsenic atomic	⁴S	K_h
145	As^-	Arsenic anion	³P	K_h
146	As⁺	Arsenic cation	³P	K_h
147	NH	Imidogen	³Σ^-	C_∞v
148	NH	Imidogen	¹Δ⁺	C_∞v
149	NH	Imidogen	¹Σ⁺	C_∞v
150	NH^-	Imidogen anion	²Π	C_∞v
151	NH⁺	imidogen cation	²Π	C_∞v
152	PH	phosphorus monohydride	³Σ^-	C_∞v
153	PH	phosphorus monohydride	¹Δ	C_∞v
154	PH^-	phosphorus monohydride anion	²Π	C_∞v
155	PH⁺	phosphorus monohydride cation	²Π	C_∞v
156	AsH	Arsenic monohydride	³Σ	C_∞v
157	AsH	Arsenic monohydride	¹Σ	C_∞v
158	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
159	ND₂	Amidogen-d2	²B₁	C_2v
160	NH₂	Amino radical	²B₁	C_2v
161	NH₂^-	amino anion	¹A₁	C_2v
162	NH₂⁺	Amino cation	³B₁	C_2v
163	NH₂⁺	Amino cation	¹A₁	C_2v
164	PH₂	Phosphino radical	²B₁	C_2v
165	PH₂^-	Phosphino anion	¹A₁	C_2v
166	PH₂⁺	Phosphino cation	¹A₁	C_2v
167	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
168	ND₃	Ammonia-d3	¹A₁	C_3v
169	NH₃	Ammonia	¹A₁	C_3v
170	NH₃^-	Ammonia anion	²A₁	C_3v
171	NH₃⁺	ammonia cation	²A₂^"	D_3h
172	PH₃	Phosphine	¹A₁	C_3v
173	PH₃⁺	Phosphine cation	²A₁	C_3v
174	AsH₃	Arsine	¹A₁	C_3v
175	AsH₃⁺	Arsine cation	²A₁	C_3v
176	AsH₄⁺	Arsonium
177	NH₄	Ammonium radical
178	NH₄⁺	ammonium cation	¹A₁	T_d
179	PH₄	Phosphoranyl radical
180	PH₄⁺	phosphonium cation
181	O	Oxygen atom	³S	K_h
182	O^-	Oxygen atom anion	²P	K_h
183	O⁺	Oxygen atom cation	⁴S	K_h
184	S	Sulfur atom	³P	K_h
185	S	Sulfur atom
186	S^-	Sulfur atom anion	²P	K_h
187	S⁺	Sulfur atom cation	⁴S	K_h
188	Se	Selenium atom	³P	K_h
189	Se^-	Selenium atom anion	²P	K_h
190	Se⁺	Selenium atom cation	⁴S	K_h
191	DO	Hydroxyl-d	²Π	C_∞v
192	OH	Hydroxyl radical	²Π	C_∞v
193	OH^-	hydroxide anion	¹Σ	C_∞v
194	OH⁺	hydoxyl cation	³Σ	C_∞v
195	OH⁺	hydoxyl cation	³Π	C_∞v
196	OH⁺	hydoxyl cation	¹Σ	C_∞v
197	DS	Mercapto-d	²Π	C_∞v
198	HS	Mercapto radical	²Π	C_∞v
199	HS^-	mercapto anion	¹Σ	C_∞v
200	HS⁺	sulfur monohydride cation	³Σ	C_∞v
201	HSe	Selenium monohydride	²Π	C_∞v
202	HSe^-	selenium monohydride anion	¹Σ	C_∞v
203	HSe⁺	selenium monohydride cation	³Σ	C_∞v
204	D₂O	Deuterium oxide	¹A₁	C_2v
205	H₂O	Water	¹A₁	C_2v
206	H₂O^-	water anion	²A₁	C_2v
207	H₂O^-	water anion	²A^'	C_s
208	H₂O⁺	water cation	²B₁	C_2v
209	HDO	Water-d1	¹A₁	C_2v
210	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
211	H₂S	Hydrogen sulfide	¹A₁	C_2v
212	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
213	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
214	H₂Se	Hydrogen selenide	¹A₁	C_2v
215	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
216	H₃O⁺	hydronium cation	¹A₁	C_3v
217	H₃S⁺	Sulfonium cation	¹A₁	C_3v
218	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
219	F	Fluorine atom	²P	K_h
220	F^-	Fluorine atom anion	¹S	K_h
221	F⁺	Fluorine atom cation	³S	K_h
222	F⁺	Fluorine atom cation	¹D	K_h
223	Cl	Chlorine atom	²P	K_h
224	Cl^-	Chlorine atom anion	¹S	K_h
225	Cl⁺	Chlorine atom cation	³P	K_h
226	Cl⁺	Chlorine atom cation	¹D	K_h
227	Br	Bromine atom	²P	K_h
228	Br^-	Bromine atom anion	¹S	K_h
229	Br⁺	Bromine atom cation	³P	K_h
230	DF	Hydrofluoric acid-d	¹Σ	C_∞v
231	HF	Hydrogen fluoride	¹Σ	C_∞v
232	HF^-	hydrogen fluoride anion	²Σ	C_∞v
233	HF⁺	hydrogen fluoride cation	²Π	C_∞v
234	DCl	Hydrochloric acid-d	¹Σ	C_∞v
235	HCl	Hydrogen chloride	¹Σ	C_∞v
236	HCl^-	hydrogen chloride anion	²Σ	C_∞v
237	HCl⁺	hydrogen chloride cation	²Π	C_∞v
238	HBr	hydrogen bromide	¹Σ	C_∞v
239	HBr^-	hydrogen bromide anion	²Σ	C_∞v
240	HBr⁺	hydrogen bromide cation	²Π	C_∞v
241	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
242	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
243	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
244	Ne	Neon atom	¹S	K_h
245	Ne	Neon atom
246	Ne^-	Neon atom anion	²S	K_h
247	Ne⁺	Neon atom cation	²P	K_h
248	Ar	Argon atom	¹S	K_h
249	Ar^-	Argon atom anion	²S	K_h
250	Ar⁺	Argon atom cation	²P	K_h
251	Kr	Krypton atom	¹S	K_h
252	Kr⁺	Krypton cation	²P	K_h
253	HeLi⁺	Helium Lithium cation
254	NeH	neon hydrogen	²Σ	C_∞v
255	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
256	ArH⁺	Argon hydride cation	¹Σ	C_∞v
257	KrH⁺	Protonated Krypton	¹Σ	C_∞v
258	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
259	Li₂	Lithium diatomic	¹Σ_g	D_∞v
260	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
261	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
262	NaLi	lithium sodium	¹Σ	C_∞v
263	NaLi^-	lithium sodium anion	²Σ	C_∞v
264	NaLi⁺	lithium sodium cation	²Σ	C_∞v
265	LiK	Lithium Potassium	¹Σ	C_∞v
266	Na₂	Sodium diatomic	¹Σ_g	D_∞h
267	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
268	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
269	NaK	Sodium Potassium	¹Σ	C_∞v
270	NaK⁺	Sodium Potassium diatomic cation		1
271	K₂	Potassium diatomic	¹Σ_g	D_∞h
272	LiBe	Lithium Beryllium	²Σ	C_∞v
273	LiMg	Lithium magnesium	²Σ	C_∞v
274	NaBe	Sodium Beryllium	²Σ	C_∞v
275	NaMg	Sodium Magnesium	²Σ	C_∞v
276	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
277	Be₂	Beryllium diatomic	³Π_g	D_∞h
278	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
279	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
280	BeMg	Beryllium Magnesium	¹Σ	C_∞v
281	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
282	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
283	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
284	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
285	LiB	Lithium boride	³Π	C_∞v
286	LiAl	Lithium Aluminum
287	NaAl	Sodium aluminum	¹Σ	C_∞v
288	BeB	Beryllium monoboride	²Π	C_∞v
289	B₂	Boron diatomic	³Σ_g	D_∞h
290	B₂	Boron diatomic	¹Σ_g	D_∞h
291	B₂	Boron diatomic	⁵Σ_u	D_∞h
292	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
293	B₂⁺	Boron diatomic cation	²Π	D_∞h
294	BAl	Boron Aluminum	³Σ	C_∞v
295	Al₂	Aluminum diatomic	³Σ_g	D_∞h
296	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
297	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
298	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
299	AlGa	Aluminum Gallium	³Σ	C_∞v
300	AlGa	Aluminum Gallium	¹Σ	C_∞v
301	Ga₂	Gallium diatomic	³P_iu
302	HBBH	Diborane(2)	³Σ_G	D_∞h
303	LiBH₄	Lithium borohydride	¹A₁	C_3v
304	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
305	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
306	B₂H₆	Diborane	¹A_g	D_2h
307	B₂H₆⁺	Diborane cation
308	Al₂H₆	dialane	¹A_G	D_2h
309	Ga₂H₆	digallane	¹A_G	D_2h
310	LiC	Lithium Carbide	⁴Σ	C_∞v
311	BeC	Beryllium Carbide	³Σ^-	C_∞v
312	BeC	Beryllium Carbide
313	CaC	Calcium monocarbide
314	BC	boron monocarbide	⁴Σ^-	C_∞v
315	BC	boron monocarbide	²Π	C_∞v
316	BC^-	boron monocarbide anion	³Π_u	C_∞v
317	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
318	BC⁺	boron monocarbide cation	³Σ	C_∞v
319	BC⁺	boron monocarbide cation	¹Σ	C_∞v
320	AlC	Aluminum carbide	⁴Σ	C_∞v
321	BSi	Boron silicide	⁴Σ	C_∞v
322	BSi	Boron silicide	²Σ	C_∞v
323	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
324	C₂	Carbon diatomic	³Π_u	D_∞h
325	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
326	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
327	C₂⁺	carbon diatomic cation	²Π	D_∞h
328	SiC	silicon monocarbide	³Σ	C_∞v
329	SiC	silicon monocarbide	¹Σ	C_∞v
330	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
331	SiC⁺	silicon monocarbide cation	²Π	C_∞v
332	Si₂	Silicon diatomic	³Σ_g	D_∞h
333	Si₂	Silicon diatomic	¹Σ_g	D_∞h
334	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
335	Si₂⁺	silcon diatomic cation	²Π	D_∞h
336	GeC	Germanium monocarbide	¹Σ	C_∞v
337	GeC	Germanium monocarbide
338	SiGe	Silicon Germanium
339	SiGe	Silicon Germanium
340	Ge₂	Germanium diatomic	³Σ_g	D_∞h
341	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
342	C₂H	Ethynyl radical	²Σ	C_∞v
343	C₂H^-	Ethynyl anion	¹Σ	C_∞v
344	C₂H⁺	Ethynyl cation	³Π	C_∞v
345	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
346	C₂H₂	Acetylene	¹Σ_g	D_∞h
347	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
348	C₂H₂⁺	acetylene cation
349	CCH₂	vinylidene	¹A₁	C_2v
350	CCH₂	vinylidene	³B₂	C_2v
351	H₂CC^-	vinylidene anion
352	HCCH^-	acetylene anion
353	Si₂H₂	disilyne
354	Si₂H₂	disilyne
355	Si₂H₂	disilyne
356	CH₃Li	methyl lithium	¹A₁	C_3v
357	CH₂BH	methyleneborane	¹A₁	C_2v
358	C₂H₃	vinyl	²A^'	C_s
359	C₂H₃^-	vinyl anion	¹A^'	C_s
360	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
361	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
362	C₂H₄	Ethylene	¹A_g	D_2h
363	C₂H₄^-	Ethylene anion	²B_2g	D_2h
364	C₂H₄^-	Ethylene anion	²A_g	C_2h
365	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
366	C₂H₄⁺	Ethylene cation	²B₃	D₂
367	CH₃CH	methylmethylene	³A^"	C_s
368	CH₂SiH₂	silaethylene	¹A₁	C_2v
369	Si₂H₄	Disilene
370	Si₂H₄	Disilene
371	Si₂H₄	Disilene
372	CH₃BH₂	methylborane	¹A^'	C_s
373	C₂H₅	Ethyl radical	²A^'	C_s
374	C₂H₅^-	Ethyl anion	¹A^'	C_s
375	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
376	C₂H₆	Ethane	¹A_1g	D_3d
377	C₂H₆	Ethane	¹A₁^'	D_3h
378	C₂H₆⁺	ethane cation	²B_g	C_2h
379	C₂H₆⁺	ethane cation	²A_g	C_i
380	CH₃SiH₃	methyl silane	¹A₁	C₃
381	Si₂H₆	disilane	¹E_u	D_3d
382	GeH₃CH₃	methyl germane	¹A₁	C_3v
383	C₂H₇⁺	Ethane, protonated	¹A	C₂
384	LiN	Lithium Nitride	³Σ	C_∞v
385	LiN	Lithium Nitride	¹Σ	C_∞v
386	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
387	LiP	Lithium monophosphide
388	LiP	Lithium monophosphide
389	BeN	Beryllium mononitride	⁴Σ	C_∞v
390	BeN	Beryllium mononitride	²Π	C_∞v
391	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
392	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
393	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
394	MgN	Magnesium Nitride
395	MgN	Magnesium Nitride
396	BN^-	boron nitride anion	²Σ	C_∞v
397	AlN^-	aluminum mononitride anion	²Σ	C_∞v
398	AlN⁺	aluminum mononitride cation	²Π	C_∞v
399	BP	Boron monophosphide	³Π	C_∞v
400	BP	Boron monophosphide	¹Σ	C_∞v
401	AlP	Aluminum monophosphide	³Σ	C_∞v
402	AlP	Aluminum monophosphide	³Π	C_∞v
403	AlP	Aluminum monophosphide	¹Σ	C_∞v
404	GaN	Gallium mononitride	³Π	C_∞v
405	GaN	Gallium mononitride	¹Σ	C_∞v
406	GaP	Gallium monophosphide	³Σ	C_∞v
407	GaP	Gallium monophosphide	¹Σ	C_∞v
408	GaAs	Gallium arsenide	³Π
409	GaAs	Gallium arsenide	¹Σ
410	BN	boron nitride	³Π	C_∞v
411	BN	boron nitride	¹Σ	C_∞v
412	BN⁺	boron nitride cation	²Π	C_∞v
413	AlN	Aluminum nitride	³Π_i	C_∞v
414	AlN	Aluminum nitride	¹Σ	C_∞v
415	CN	Cyano radical	²Σ	C_∞v
416	CN^-	cyanide anion	¹Σ	C_∞v
417	CN⁺	Cyano cation	¹Σ	C_∞v
418	CP	Carbon monophosphide	²Σ	C_∞v
419	CP^-	carbon monophosphide anion	¹Σ	C_∞v
420	CP⁺	carbon monophosphide cation	³Σ	C_∞v
421	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
422	SiN	Silicon nitride	²Σ	C_∞v
423	SiN^-	silicon mononitride anion	¹Σ	C_∞v
424	SiN⁺	silicon mononitride cation	³Π	C_∞v
425	SiP	Silicon monophosphide	²Π	C_∞v
426	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
427	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
428	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
429	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
430	N₂	Nitrogen diatomic
431	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
432	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
433	PN	Phosphorus mononitride	¹Σ	C_∞v
434	PN^-	phosphorus nitride anion	²Π	C_∞v
435	PN⁺	phosphorus nitride cation	²Π	C_∞v
436	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
437	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
438	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
439	AsN	Arsenic mononitride	¹Σ	C_∞v
440	AsP	Arsenic monophosphide	¹Σ	C_∞v
441	As₂	Arsenic diatomic	¹Σ_g	D_∞h
442	HNB	hydrogen nitrogen boron	²Σ	C_∞v
443	HCN	Hydrogen cyanide	¹Σ	C_∞v
444	HCN^-	Hydrogen cyanide anion	²A^'	C_s
445	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
446	HNC⁺	hydrogen isocyanide cation
447	HCP	Phosphaethyne	¹Σ	C_∞v
448	HCP⁺	Phosphaethyne cation
449	NNH	Dinitrogen monohydride	²A^'	C_s
450	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
451	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
452	LiNH₂	lithium amide
453	HBNH	Boranimine	¹Σ	C_∞v
454	CNH₂	Aminomethylidyne radical	²B₂	C_2v
455	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
456	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
457	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
458	HCNH	methyleneazane	²A^'	CS cis
459	HCNH	methyleneazane	²A^'	CS trans
460	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
461	H₂NN	Isodiazene
462	N₂H₂	(E)-diazene	¹A_g	C_2h
463	N₂H₂	(Z)-Diazene	¹A₁	C_2v
464	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
465	CH₂NH	Methanimine	¹A^'	C_s
466	CH₂NH⁺	Methanimine cation
467	CHNH₂	aminomethylene
468	CHNH₂⁺	Aminocarbene cation
469	CH₂PH	Phosphaethene	¹A^'	C_s
470	BH₂NH₂	Boranamine
471	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
472	N₂H₄	Hydrazine	¹A	C₂
473	N₂H₄⁺	hydrazine cation	²A_G	C_2h
474	P₂H₄	Diphosphine	¹A	C₂
475	CH₃NH₂	methyl amine	¹A^'	C_s
476	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
477	CH₃PH₂	Methyl phosphine	¹A^'	C_s
478	SiH₃NH₂	Silane, amino
479	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
480	BH₃PH₃	borane phosphine
481	BH₃NH₃	borane ammonia	¹A₁	C_3v
482	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
483	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
484	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
485	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
486	LiO	lithium oxide	²Σ	C_∞v
487	LiO^-	lithium oxide anion	¹Σ	C_∞v
488	LiO^-	lithium oxide anion	³Σ	C_∞v
489	LiO⁺	lithium oxide cation	³Σ	C_∞v
490	LiO⁺	lithium oxide cation	¹Σ	C_∞v
491	LiS	Lithium monosulfide	²Π	C_∞v
492	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
493	NaO	sodium monoxide	²Σ	C_∞v
494	NaO⁺	sodium oxide cation	³Σ	C_∞v
495	KO	Potassium monoxide	²Σ	C_∞v
496	KO⁺	Potassium monoxide cation	³Σ	C_∞v
497	NaS	Sodium sulfide	²Π	C_∞v
498	LiSe	Lithium monoselenide
499	BeO	beryllium oxide	¹Σ	C_∞v
500	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
501	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
502	BeS	beryllium sulfide	¹Σ	C_∞v
503	MgO	magnesium oxide	¹Σ⁺	C_∞v
504	MgO^-	magnesium oxide anion	²Σ	C_∞v
505	MgO⁺	magnesium oxide cation	²Π	C_∞v
506	CaO	Calcium monoxide	¹Σ	C_∞v
507	MgS	magnesium sulfide	¹Σ	C_∞v
508	MgS^-	magnesium sulfide anion	²Σ	C_∞v
509	MgS⁺	magnesium sulfide cation	²Π	C_∞v
510	CaS	Calcium sulfide	¹Σ	C_∞v
511	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
512	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
513	BO	boron monoxide	²Σ	C_∞v
514	BO^-	boron monoxide anion	¹Σ	C_∞v
515	AlO	Aluminum monoxide	²Σ	C_∞v
516	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
517	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
518	BS	boron sulfide	²Σ	C_∞v
519	BS^-	boron monosulfide anion	¹Σ	C_∞v
520	BS⁺	boron monosulfide cation	¹Σ	C_∞v
521	AlS	Aluminum sulfide	²Σ	C_∞v
522	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
523	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
524	GaO	Gallium monoxide	²Σ	C_∞v
525	GaS	Gallium monosulfide
526	BO⁺	boron monoxide cation	¹Σ	C_∞v
527	CO	Carbon monoxide	¹Σ	C_∞v
528	CO	Carbon monoxide	³Π	C_∞v
529	CO^-	carbon monoxide anion	²Π	C_∞v
530	CO⁺	carbon monoxide cation	²Σ	C_∞v
531	CS	carbon monosulfide	¹Σ	C_∞v
532	CS^-	carbon monosulfide anion	²Π	C_∞v
533	CS⁺	carbon monosulfide cation	²Σ	C_∞v
534	SiO	Silicon monoxide	¹Σ	C_∞v
535	SiO^-	silicon monoxide anion	²Π	C_∞v
536	SiO⁺	silicon monoxide cation	²Σ	C_∞v
537	SiS	silicon monosulfide	¹Σ	C_∞v
538	SiS^-	silicon monosulfide anion	²Π	C_∞v
539	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
540	CSe	Carbon monoselenide	¹Σ	C_∞v
541	GeO	Germanium monoxide	¹Σ	C_∞v
542	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
543	GeS	Germanium monosulfide	¹Σ	C_∞v
544	SiSe	Silicon Monoselenide
545	SiSe⁺	Silicon Monoselenide cation
546	GeSe	Germanium monoselenide
547	NO	Nitric oxide	²Π	C_∞v
548	NO^-	nitric oxide anion	³Σ	C_∞v
549	NO^-	nitric oxide anion	¹Δ	C_∞v
550	NO⁺	nitric oxide cation	¹Σ	C_∞v
551	NS	Mononitrogen monosulfide	²Π	C_∞v
552	NS^-	nitrogen sulfide anion	³Σ	C_∞v
553	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
554	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
555	PO	Phosphorus monoxide	²Π	C_∞v
556	PO^-	phosphorus monoxide anion	³Σ	C_∞v
557	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
558	PS	phosphorus sulfide	²Σ	C_∞v
559	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
560	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
561	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
562	NSe	Nitrogen monoselenide	²Π	C_∞v
563	AsS	Arsenic monosulfide	²Π	C_∞v
564	PSe	Phosphorus monoselenide	²Π	C_∞v
565	AsSe	Arsenic monoselenide	²Π	C_∞v
566	O₂	Oxygen diatomic	³Σ_g	D_∞h
567	O₂	Oxygen diatomic	¹Δ_g	D_∞h
568	O₂^-	oxygen diatomic anion	²Π	D_∞h
569	O₂^--	dioxygen dianion
570	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
571	SO	Sulfur monoxide	³Σ	C_∞v
572	SO	Sulfur monoxide	¹Σ	C_∞v
573	SO^-	sulfur monoxide anion	²Π	C_∞v
574	SO⁺	sulfur monoxide cation	²Π	C_∞v
575	S₂	Sulfur diatomic	³Σ_g	D_∞h
576	S₂	Sulfur diatomic	¹Σ	D_∞h
577	S₂^-	sulfur diatomic anion	²Π	D_∞h
578	S₂⁺	sulfur diatomic cation	²Π	D_∞h
579	SeO	Selenium monoxide	³Σ	C_∞v
580	Se₂	Selenium diatomic	³Σ_g	D_∞h
581	LiOH	lithium hydroxide	¹Σ	C_∞v
582	NaOH	sodium hydroxide	¹Σ	C_∞v
583	KOH	Potassium hydroxide	¹Σ	C_∞v
584	BeOH	beryllium monohydroxide	²A^'	C_s
585	MgOH	magnesium hydroxide	²A^'	C_s
586	HBO	Boron hydride oxide	¹Σ	C_∞v
587	HBS	hydrogen boron sulfide	¹Σ	C_∞v
588	COH	Hydroxymethylidyne
589	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
590	HCO	Formyl radical	²A^'	C_s
591	HCO^-	formyl anion	¹A^'	C_s
592	HCO⁺	Formyl cation	¹Σ	C_∞v
593	HCS	Thioformyl radical	²A^'	C_s
594	HCS^-	Thioformyl anion	¹A^'	C_s
595	HCS⁺	Thioformyl cation	¹Σ	C_∞v
596	HNO	Nitrosyl hydride	¹A^'	C_s
597	HNO^-	Nitrosyl hydride anion	²A^"	C_s
598	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
599	NOH	Hydroxyimidogen	³A^"	C_s
600	NOH⁺	O-protonated nitric oxide	²A^'	C_s
601	HNS	Sulfur imide	¹A^'	C_s
602	HNS^-	Sulfur imide anion	²A	C_s
603	HO₂	Hydroperoxy radical	²A^"	C_s
604	HO₂^-	Hydroperoxy anion	¹A^'	C_s
605	HO₂⁺	Hydroperoxy cation	³A^"	C_s
606	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
607	HSO⁺	Sulfur Monoxide, S-protonated
608	SOH	Sulfur Hydroxide
609	SOH⁺	Sulfur Monoxide, protonated
610	HS₂	Thiosulfeno radical	²A^"	C_s
611	H₂CO	Formaldehyde	¹A₁	C_2v
612	H₂CO^-	formaldehyde anion	²A^'	C_s
613	H₂CO^-	formaldehyde anion
614	H₂CO⁺	formaldehyde cation	²B₂	C_2v
615	HOCH	hydroxycarbene	¹A^'	CS trans
616	HOCH	hydroxycarbene	¹A^'	CS cis
617	H₂CS	Thioformaldehyde	¹A₁	C_2v
618	H₂CS^-	thioformaldehyde anion
619	H₂CS^-	thioformaldehyde anion
620	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
621	H₂CSe	Selenoformaldehyde
622	H₂NO	nitroxide	²B₁	C_2v
623	H₂NO	nitroxide	²A^'	C_s
624	H₂O₂	Hydrogen peroxide	¹A	C₂
625	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
626	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
627	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
628	H₂OO	water oxide
629	HOSH	hydrogen thioperoxide
630	H₂S₂	Disulfane	¹A	C₂
631	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
632	H₂Se₂	hydrogen diselenide
633	CH₂OH	Hydroxymethyl radical	²A	C₁
634	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
635	CH₃O	Methoxy radical	²A^'	C₁
636	CH₃O^-	methoxy anion	¹A₁	C_3v
637	CH₃O⁺	Methoxy cation	³A₁	C_3v
638	CH₃S	thiomethoxy	²A^'	C_3v
639	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
640	NH₂OH	hydroxylamine	¹A^'	C_s
641	NH₂OH⁺	Hydroxylamine cation
642	NH₃O	Ammonia Oxide	¹A₁	C_3v
643	H₂POH	Phosphinous acid	¹A₁^'	CS trans
644	H₂POH	Phosphinous acid	¹A₁^'	CS cis
645	H₃PO	Phosphine oxide	¹A₁	C_3v
646	NH₂SH	Thiohydroxylamine
647	NH₂SH	Thiohydroxylamine
648	NH₃S	sulfidoazane
649	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
650	CH₃OH	Methyl alcohol	¹A^'	C_s
651	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
652	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
653	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
654	CH₃OH⁺	Methyl alcohol cation	²A	C₁
655	CH₃SH	Methanethiol	¹A^'	C_s
656	CH₃SH⁺	Methanethiol cation	²A^"	C_s
657	SiH₃OH	silanol
658	NH₂OH₂⁺	protonated hydroxylamine
659	NH₃OH⁺	N-protonated hydroxylamine
660	H₂OH₂O	water dimer	¹A^'	C_s
661	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
662	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
663	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
664	LiF	lithium fluoride	¹Σ	C_∞v
665	LiCl	lithium chloride	¹Σ	C_∞v
666	LiCl^-	lithium chloride anion	²Σ	C_∞v
667	LiCl⁺	lithium chloride cation	²Π	C_∞v
668	NaF	sodium fluoride	¹Σ	C_∞v
669	NaF^-	sodium fluoride anion	²Σ	C_∞v
670	NaF⁺	sodium fluoride cation	²Σ	C_∞v
671	NaCl	Sodium Chloride	¹Σ	C_∞v
672	NaCl^-	sodium chloride anion	²Σ	C_∞v
673	NaCl⁺	sodium chloride cation	²Π	C_∞v
674	LiBr	Lithium Bromide	¹Σ	C_∞v
675	LiF^-	lithium fluoride anion	²Σ	C_∞v
676	LiF⁺	lithium fluoride cation	²Π	C_∞v
677	BeF	Beryllium monofluoride	²Σ	C_∞v
678	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
679	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
680	BeCl	beryllium monochloride	²Σ	C_∞v
681	MgF	Magnesium monofluoride	²Σ	C_∞v
682	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
683	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
684	MgCl	magnesium monochloride	²Σ	C_∞v
685	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
686	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
687	CaBr	Calcium monobromide
688	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
689	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
690	BF	Boron monofluoride	¹Σ	C_∞v
691	BF^-	Boron monofluoride anion	²Π	C_∞v
692	BF⁺	Boron monofluoride cation	²Σ	C_∞v
693	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
694	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
695	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
696	BCl	boron monochloride	¹Σ	C_∞v
697	BCl^-	boron monochloride anion	²Π	C_∞v
698	BCl⁺	boron monochloride cation	²Σ	C_∞v
699	AlCl	Aluminum monochloride	¹Σ	C_∞v
700	AlCl^-	aluminum monochloride anion	²Π	C_∞v
701	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
702	BBr	Boron monobromide	¹Σ	C_∞v
703	GaF	Gallium monofluoride	¹Σ	C_∞v
704	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
705	AlBr	Aluminum monobromide
706	GaCl	Gallium monochloride	¹Σ_G	C_∞v
707	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
708	GaBr	Gallium monobromide
709	CF	Fluoromethylidyne	²Π	C_∞v
710	CF^-	carbon monofluoride anion	³Σ	C_∞v
711	CF^-	carbon monofluoride anion	¹Σ	C_∞v
712	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
713	CCl	carbon monochloride	²Π	C_∞v
714	CCl^-	carbon monochloride anion	³Σ	C_∞v
715	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
716	SiF	silicon monofluoride	²Π	C_∞v
717	SiF^-	silicon monofluoride anion	³Σ	C_∞v
718	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
719	SiCl	Clorosilylidyne	²Π	C_∞v
720	SiCl^-	silicon monochloride anion	³Σ	C_∞v
721	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
722	CBr	Carbon monobromide	²Π	C_∞v
723	GeF	Germanium monofluoride	²Π	C_∞v
724	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
725	SiBr	Silicon monobromide	²Π	C_∞v
726	SiBr⁺	Silicon monobromide cation
727	NF	nitrogen fluoride	³Σ	C_∞v
728	NF	nitrogen fluoride	¹Σ	C_∞v
729	NF^-	nitrogen monofluorine anion	²Π	C_∞v
730	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
731	NCl	nitrogen monochloride	³Σ	C_∞v
732	NCl	nitrogen monochloride	¹Σ	C_∞v
733	NCl^-	nitrogen monochloride anion	²Π	C_∞v
734	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
735	PF	phosphorus monofluoride	³Σ	C_∞v
736	PF	phosphorus monofluoride	¹Δ	C_∞v
737	PF^-	phosphorus monofluoride anion	²Π	C_∞v
738	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
739	PCl	phosphorus chloride	³Σ	C_∞v
740	PCl	phosphorus chloride	¹Σ	C_∞v
741	PCl^-	phosphorus monochloride anion	²Π	C_∞v
742	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
743	AsF	Arsenic monofluoride	³Σ	C_∞v
744	AsF	Arsenic monofluoride	¹Δ	C_∞v
745	NBr	nitrogen monobromide	³Σ^-	C_∞v
746	AsCl	Arsenic monochloride	³Σ	C_∞v
747	PBr	Phosphorus monobromide
748	FO	Oxygen monofluoride	²Π	C_∞v
749	FO^-	flourine oxide anion	¹Σ	C_∞v
750	FO⁺	fluorine monoxide cation	³Σ	C_∞v
751	ClO	Monochlorine monoxide	²Π	C_∞v
752	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
753	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
754	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
755	SF	Monosulfur monofluoride	²Π	C_∞v
756	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
757	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
758	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
759	SCl	sulfur monochloride	²Π	C_∞v
760	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
761	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
762	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
763	BrO	Bromine monoxide	²Π	C_∞v
764	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
765	BrO⁺	Bromine monoxide cation
766	SeF	Selenium monofluoride	²Π	C_∞v
767	SBr	Sulfur monobromide radical
768	SBr⁺	Sulfur monobromide cation
769	SeCl	Selenium monochloride	²Π	C_∞v
770	SeBr	Selenium monobromide
771	BrCl	Bromine monochloride	¹Σ	C_∞v
772	F₂	Fluorine diatomic	¹Σ_g	D_∞h
773	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
774	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
775	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
776	ClF^-	clorine monofluoride anion	²Σ	C_∞v
777	ClF⁺	clorine monofluoride cation	²Π	C_∞v
778	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
779	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
780	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
781	BrF	Bromine monofluoride	¹Σ	C_∞v
782	Br₂	Bromine diatomic	¹Σ_g	D_∞h
783	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
784	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
785	HCF	Fluoromethylene	¹A^'	C_s
786	HCF	Fluoromethylene	³A^"	C_s
787	HCCl	Chloromethylene	¹A^'	C_s
788	HCCl	Chloromethylene	³A^"	C_s
789	HSiF	fluorosilylene
790	HSiCl	Chlorosilylene
791	HSiBr	monobromosilylene
792	CHBr	bromomethylene	¹A^'	C_s
793	CHBr	bromomethylene	³A^"	C_s
794	HOF	Hypofluorous acid	¹A^'	C_s
795	DOCl	Hypochlorous acid-d	¹A^'	C_s
796	HOCl	hypochlorous acid	¹A^'	C_s
797	HOCl⁺	hypochlorous acid cation
798	HOBr	Hypobromous acid	¹A^'	C_s
799	HOBr⁺	Hypobromous acid cation	²A^"	C_s
800	F₂H⁺	Fluorine, protonated	¹A^'	C_s
801	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
802	ClFH⁺	Chlorine fluoride, F-protonated
803	FClH⁺	Chlorine fluoride, Cl-protonated
804	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
805	CH₂Br	bromomethyl radical	²A^'	C_s
806	CH₂Br	bromomethyl radical
807	CH₂F	fluoromethyl radical	²A	C_s
808	CH₂F⁺	fluoromethyl cation
809	CH₂Cl⁺	chloromethyl cation
810	CH₂Cl	chloromethyl radical	²A^'	C_s
811	CH₂Cl	chloromethyl radical	²B₁	C_2v
812	NH₂F	monofluoroamine	¹A^'	C_s
813	NH₂Cl	chloramine	¹A^'	C_s
814	CH₃F⁺	methyl fluoride cation
815	CD₃F	methylfluoride-d3	¹A₁	C_3v
816	CH₃F	Methyl fluoride	¹A₁	C_3v
817	CD₃Cl	methyl chloride d3	¹A₁	C_3v
818	CH₃Cl	Methyl chloride	¹A₁	C_3v
819	CH₃Cl⁺	Methyl chloride cation
820	SiH₃F	monofluorosilane	¹A₁	C_3v
821	SiH₃Cl	chlorosilane	¹A₁	C₁
822	CH₃Br	methyl bromide	¹A₁	C_3v
823	GeH₃F	monofluorogermane
824	GeH₃Cl	monochlorogermane
825	SiH₃Br	bromosilane	¹A₁	C_3v
826	NH₃Cl⁺	protonated monochloroammonia
827	CH₃ClH⁺	methyl chloride, protonated
828	NH₄Cl	Ammonium chloride
829	LiNe⁺	Lithium Neon cation
830	Ne₂	Neon diatomic	¹Σ_g	D_∞h
831	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
832	Ar₂	Argon diatomic	¹S_g	D_∞h
833	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
834	Li₃	Lithium trimer	²B₂	C_2v
835	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
836	C₃	carbon trimer	¹Σ_g	D_∞h
837	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
838	SiC₂	Silicon dicarbide
839	C₃H₃	cyclopropenyl radical	²A^'	C_s
840	C₃H₃	Propargyl radical	²B₁	C_s
841	C₃H₃^-	Propargyl anion	¹A^'	C_s
842	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
843	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
844	C₃H₄	cyclopropene	¹A₁	C_2v
845	CH₂CCH₂	allene	¹A₁	D_2d
846	CH₃CCH	propyne	¹A^'	C_3v
847	C₃H₅	Allyl radical	²A₂	C_2v
848	C₃H₅⁺	Allyl cation	¹A₁	C_2v
849	CH₃CHCH	1-propenyl radical	²A^'	C_s
850	C₃H₆	Cyclopropane	¹A₁^'	D_3h
851	CH₂CHCH₃	Propene	¹A^'	C_s
852	C₃H₇	n-Propyl radical	²A^"	C₁
853	C₃H₇⁺	cyclopropane, protonated
854	CH₃CHCH₃	Isopropyl radical	²A	C₂
855	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
856	C₃H₈	Propane	¹A₁	C_2v
857	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
858	Si₃H₈	trisilane
859	LiCN	lithium cyanide	¹Σ	C*V LiCN
860	LiCN	lithium cyanide	¹A^'	C_s
861	LiCN	lithium cyanide	¹Σ	C*V LiNC
862	NaCN	Sodium Cyanide	¹Σ	C_∞v
863	NaCN	Sodium Cyanide	¹A	C_s
864	KCN	Potassium cyanide	¹Σ	C_∞v
865	KCN	Potassium cyanide	¹A^'	C_s
866	AlCN	Aluminum monocyanide
867	AlNC	Aluminum isocyanide
868	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
869	CNN	Diazocarbene
870	NCN	Cyanoimidogen	³Σ_g	D_∞h
871	NCN	Cyanoimidogen	¹Σ_g	D_∞h
872	N₃	azide radical	²Π_g	D_∞h
873	N₃^-	azide anion	¹Σ_G	D_∞h
874	N₃⁺	azide cation	³Σ_g	D_∞h
875	N₃⁺	azide cation	³Σ	C_∞v
876	HCCN	cyanomethylene	³A^"	C_s
877	HCCN	cyanomethylene
878	HCNN	diazomethyl radical
879	HN₃	hydrogen azide	¹A^'	C_s
880	HN₃⁺	Hydrazoic acid cation
881	HNCNH	diiminomethane	¹A	C₂
882	CH₂N₂	diazirine	¹A₁	C_2v
883	CH₂NN	diazomethane	¹A₁	C_2v
884	NH₂CN	cyanamide	¹A^'	C_s
885	NH₂CN	cyanamide	¹A₁	C_2v
886	HNNNH⁺	1,2-Triazadienium
887	NH₂NN⁺	hydrazoic acid, protonated
888	CH₃CN	Acetonitrile	¹A₁	C_3v
889	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
890	CH₃NC	methyl isocyanide	¹A₁	C_3v
891	CHNCH₂	2H-Azirine
892	CHNHCH	1H-Azirine
893	H₂CCNH	Ethenimine
894	H₂CNCH	methyleneaminomethylene
895	HCCNH₂	Ethynamine
896	HCNCH₂⁺	2H-Azirine cation
897	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
898	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
899	NH₂CNH⁺	cyanamide, cn protonated
900	NH₃CN⁺	cyanamide, amine protonated
901	CH₂CHNH	vinylazine	²A^"	CS cis
902	CH₂CHNH	vinylazine	²A^"	CS trans
903	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
904	NHCHNH₂	aminomethanimine	¹A	C₁
905	C₂H₅N	Aziridine	¹A^'	C₁
906	CH₂CHNH₂	aminoethene	¹A	C₁
907	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
908	CH₃CHNH	ethanimine	¹A^'	CS NH up
909	CH₃CHNH	ethanimine	¹A^'	CS NH down
910	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
911	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
912	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
913	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
914	CH₃CH₂NH₂	Ethylamine
915	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
916	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
917	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
918	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
919	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
920	Li₂S	dilithium sulfide	¹A₁	C_2v
921	LiO₂	Lithium dioxide
922	NaO₂	Sodium superoxide
923	CCO	Dicarbon monoxide	³Σ	C_∞v
924	CCO	Dicarbon monoxide	¹Π	C_∞v
925	CNO^-	fulminate	¹Σ	C_∞v
926	NCO	isocyanato radical	²Π	C_∞v
927	NCO^-	cyanate	¹Σ	C_∞v
928	SCN	thiocyanato radical	²Π	C_∞v
929	SCN^-	thiocyanide anion	¹Σ	C_∞v
930	BO₂	Boron dioxide	²A^'	D_∞h
931	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
932	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
933	N₂O	Nitrous oxide	¹Σ	C_∞v
934	N₂O^-	Nitrous oxide anion	²A^'	C_s
935	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
936	NNS	Nitrogen sulfide	¹Σ	C_∞v
937	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
938	CO₂	Carbon dioxide	¹Σ_g	D_∞h
939	CO₂^-	Carbon dioxide anion	²A₁	C_2v
940	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
941	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
942	OCS	Carbonyl sulfide	¹Σ	C_∞v
943	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
944	SiO₂	silicon dioxide	¹Σ_g	D_∞h
945	CS₂	Carbon disulfide	¹Σ_g	D_∞h
946	CS₂^-	Carbon disulfide anion	²A₁	C_2v
947	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
948	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
949	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
950	OCSe	Carbonyl selenide	¹Σ	C_∞v
951	SCSe	Carbon sulfide selenide
952	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
953	CSe₂	Carbon diselenide	¹A₁	D_∞h
954	NO₂	Nitrogen dioxide	²A₁	C_2v
955	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
956	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
957	NSO	sulfinyl amidogen
958	PO₂	Phosphorus dioxide	²A₁	C_2v
959	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
960	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
961	SNO	Nitrogen oxide sulfide
962	AsO₂	Aresenic dioxide	²A₁	C_2v
963	O₃	Ozone	¹A₁	C_s
964	O₃^-	Ozone anion	²B₁	C_2v
965	O₃⁺	Ozone cation	²A₁	C_2v
966	SO₂	Sulfur dioxide	¹A₁	C_2v
967	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
968	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
969	SSO	Disulfur monoxide	¹A^'	C_s
970	S₃	Sulfur trimer	¹A₁	C_2v
971	S₃	Sulfur trimer
972	S₃^-	Sulfur trimer anion	²B₁	C_2v
973	S₃⁺	Sulfur trimer cation	²B₂	C_2v
974	SeO₂	Selenium dioxide	¹A₁	C_2v
975	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
976	HCCO	ketenyl radical	²Π	C_∞v
977	HCCO	ketenyl radical	²A^"	C_s
978	HCNO	fulminic acid	¹Σ	C_∞v
979	HCNO	fulminic acid	¹A^'	C_s
980	HNCO	Isocyanic acid	¹A^'	C_s
981	HOCN	cyanic acid	¹A^'	C_s
982	HNCS	Isothiocyanic acid
983	HSCN	thiocyanic acid	¹A^'	C_s
984	HCO₂^-	formate anion	¹A₁	C_2v
985	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
986	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
987	HCOO	formate neutral radical	²A^'	C_s
988	HOCO	Hydrocarboxyl radical	¹A^'	cis
989	HOCO	Hydrocarboxyl radical	¹A^'	trans
990	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
991	HNO₂	Nitrous acid	¹A^'	C_s
992	HNO₂⁺	nitrous acid cation	²A^'	C_s
993	O₃H⁺	protonated ozone	¹A^'	C_s
994	O₃H⁺	protonated ozone
995	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
996	C₂H₂O	Oxirene	¹A₁	C_2v
997	CH₂CO	Ketene	¹A₁	C_2v
998	CH₂CO⁺	Ketene cation	²B₁	C_2v
999	HCCOH	ethynol	¹A^'	C_s
1000	CH₂CS	Thioketene
1001	Be(OH)₂	Beryllium hydroxide
1002	Be(OH)₂	Beryllium hydroxide
1003	Mg(OH)₂	Magnesium dihydroxide	¹A_g	C_2h
1004	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1005	NH₂NO	Nitrosamide	¹A	C₁
1006	CH₂O₂	Dioxirane	¹A₁	C_2v
1007	H₂COO	Dioxymethyl radical	²A^'	C_s
1008	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1009	HCOOH	Formic acid	¹A^'	C_s
1010	HCOOH	Formic acid
1011	H₂O₃	Hydrogen trioxide	¹A	C₂
1012	HSSSH	trisulfane	¹A	C₂
1013	HSSSH	trisulfane	¹A^'	C_s
1014	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1015	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1016	BH₃CO	Borane carbonyl	¹A₁	C_3v
1017	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1018	CH₂CHO	Vinyloxy radical	²A^"	C_s
1019	CH₂COH⁺	ketene, protonated
1020	CH₃CO	Acetyl radical	²A^'	C_s
1021	CH₃CO^-	Acetyl anion	¹A^'	C_s
1022	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1023	CH₂NOH	formaldoxime	¹A^'	C_s
1024	CH₃NO	nitrosomethane	¹A^'	C_s
1025	CHONH₂	formamide	¹A^'	Planar
1026	CHONH₂	formamide	¹A	Non-Planar
1027	CNOH₃	1,2-oxaziridine	¹A	C₁
1028	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1029	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1030	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1031	CHSNH₂	thioformamide
1032	NHCHSH	Methanimidothioic acid
1033	CH₂OOH	CH2OOH radical	²A	C₁
1034	CH₃OO	methylperoxy radical	²A^"	C_s
1035	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1036	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1037	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1038	C₂H₄O⁺	ethylene oxide cation
1039	CH₂CHOH	ethenol	¹A^'	C_s
1040	CH₃CHO	Acetaldehyde	¹A^'	C_s
1041	CH₃CHO⁺	acetaldehyde cation
1042	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1043	C₂H₄S	Thiirane	¹A₁	C_2v
1044	CH₂CHSH	Ethenethiol
1045	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1046	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1047	NH₂CHOH⁺	Formamide, O-protonated
1048	CH₂(OH)₂	methanediol	¹A	C₂
1049	CH₃OOH	Methyl peroxide	¹A	C₁
1050	CH₃SSH	Hydrogen methyl disulfide
1051	HSCH₂SH	Methanedithiol
1052	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1053	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1054	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1055	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1056	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1057	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1058	CH₃OCH₂	methoxymethyl radical	²A	C₁
1059	NH₂CH₂OH	aminomethanol
1060	CH₃CH₂OH	Ethanol	¹A^'	C_s
1061	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1062	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1063	CH₃CH₂SH	ethanethiol	¹A	C₁
1064	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1065	CH₃SCH₃⁺	dimethyl sulfide cation
1066	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1067	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1068	FCN	Cyanogen fluoride	¹Σ	C_∞v
1069	ClCN	chlorocyanogen	¹Σ	C_∞v
1070	BrCN	Cyanogen bromide	¹Σ	C_∞v
1071	FBO	Boron monofluoride monoxide
1072	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1073	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1074	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1075	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1076	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1077	BeBr₂	Beryllium bromide
1078	CaBr₂	Calcium dibromide
1079	FCO	Carbonyl fluoride	²A^'	C_s
1080	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1081	ClCO	carbonyl monochloride	²A^'	C_s
1082	BF₂	Boron difluoride radical	²A₁	C_2v
1083	FNO	Nitrosyl fluoride	¹A^'	C_s
1084	ClNO	Nitrosyl chloride	¹A^'	C_s
1085	FNS	Thionitrosyl fluoride	¹A^'	C_s
1086	FSN	Thiazyl fluoride	¹A^'	C_s
1087	OPCl	Phosphorus oxychloride
1088	BrNO	Nitrosyl bromide	¹A^'	C_s
1089	CF₂	Difluoromethylene	¹A₁	D_∞h
1090	CF₂	Difluoromethylene	³B₁	C_2v
1091	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1092	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1093	CFCl	chlorofluoromethylene	¹A^'	C_s
1094	SiF₂	Silicon difluoride	¹A₁	C_2v
1095	SiF₂	Silicon difluoride	³B₁	C_2v
1096	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1097	CCl₂	dichloromethylene	¹A₁	C_2v
1098	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1099	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1100	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1101	GeF₂	Germanium difluoride	¹A₁	C_2v
1102	GeCl₂	Germanium dichloride	¹A₁	C_2v
1103	CBr₂	dibromomethylene	¹A₁	C_2v
1104	CBr₂	dibromomethylene	³B₁	C_2v
1105	FOO	Dioxygen monofluoride radical	²A^"	C_s
1106	FOO⁺	Fluorine dioxide cation
1107	ClOO	chloroperoxy radical	²A^"	C_s
1108	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1109	OClO	Chlorine dioxide	²B₁	D_∞h
1110	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1111	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1112	ClSO	Sulfur chloride oxide	²A^"	C_s
1113	ClS₂	Sulfur chloride	²A^"	C_s
1114	BrOO	Bromine dioxide
1115	OBrO	Bromine dioxide radical	²B₁	C_2v
1116	NF₂	Difluoroamino radical	²B₁	C_2v
1117	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1118	PF₂	Phosphorus difluoride
1119	PF₂⁺	Phosphorus difluoride cation
1120	FClO	chlorosyl fluoride	¹A^'	C_s
1121	F₂O	Difluorine monoxide	¹A₁	C_2v
1122	ClOF	Chlorine hypofluorite	¹A^'	C_s
1123	SF₂	sulfur difluoride	¹A₁	C_2v
1124	SF₂^-	sulfur difluoride anion	²A^'	C_s
1125	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1126	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1127	SCl₂	Sulfur dichloride	¹A₁	C_2v
1128	SeF₂	Selenium difluoride
1129	BrOCl	Bromine hypochlorite	¹A^'	C_s
1130	SeCl₂	Selenium Dichloride
1131	SBr₂	Sulfur dibromide
1132	SeBr₂	Selenium dibromide
1133	BrOBr	Bromine oxide	¹A₁	C_2v
1134	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1135	F₃^-	trifluoride anion	¹Σ	C_∞v
1136	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1137	Br₃^-	tribromide anion
1138	SFCl	Sulfur chloride fluoride
1139	HCCF	Fluoroacetylene	¹Σ	C_∞v
1140	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1141	HCCCl	Chloroacetylene	¹Σ	C_∞v
1142	HCCBr	bromoacetylene	¹Σ	C_∞v
1143	HFCO	formyl fluoride	¹A^'	C_s
1144	HFCO⁺	formyl fluoride cation	²A^'	C_s
1145	COHCl	Formyl chloride	¹A^'	C_s
1146	COHBr	Formyl bromide	¹A^'	C_s
1147	BHF₂	Difluoroborane	¹A₁	C_2v
1148	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1149	CHCl₂	dichloromethyl radical	²B₁	C_2v
1150	CHCl₂	dichloromethyl radical	²A^'	C_s
1151	CHF₂	difluoromethyl radical	²A	C_s
1152	CHF₂⁺	difluoromethyl cation
1153	CHFCl	Chlorofluoromethyl radical
1154	CHFCl⁺	Chlorofluoromethyl cation
1155	CHCl₂⁺	dichloromethyl cation
1156	CHBr₂	dibromomethyl radical
1157	HOClO	Chlorous acid	¹A	C₁
1158	NHF₂	difluoramine
1159	NHCl₂	dichloroamine
1160	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1161	CH₂FCl	fluorochloromethane	¹A^'	C_s
1162	SiH₂F₂	difluorosilane
1163	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1164	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1165	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1166	CH₂Br₂	dibromomethane	¹A₁	C_2v
1167	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1168	CH₃MgBr	Methyl Magnesium Bromide
1169	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1170	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1171	CH₂FOH	fluoromethanol
1172	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1173	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1174	CHClCH₃	1-chloroethyl radical	²A	C₁
1175	C₂H₅F	fluoroethane	¹A^'	C_s
1176	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1177	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1178	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1179	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1180	C₄	Carbon tetramer	³Σ_g	D_∞h
1181	C₄	Carbon tetramer
1182	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1183	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1184	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1185	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1186	C₄H₄	cyclobutadiene	¹A_g	D_2h
1187	C₄H₄	Tetrahedrane
1188	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1189	C₄H₆	1-Methylcyclopropene	¹A	C₁
1190	C₄H₆	Cyclobutene	¹A₁	C_2v
1191	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1192	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1193	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1194	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1195	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1196	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1197	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1198	C₄H₈	methylcyclopropane	¹A^'	C_s
1199	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1200	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1201	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1202	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1203	Al(CH₃)₃	trimethyl aluminum	¹A^'	C_3h
1204	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1205	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1206	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1207	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1208	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1209	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1210	Li₃N	trilithium nitride	¹A^'	D_3h
1211	Li₃N	trilithium nitride	¹A₁	C_3v
1212	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1213	C₂N₂⁺	Cyanogen cation	²Π_g	D_∞h
1214	P₄	Phosphorus tetramer	¹A₁	T_d
1215	As₄	Arsenic tetramer	¹A₁	T_d
1216	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1217	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1218	H₂CNCN	cyanamide, methylene
1219	HNCCNH	Ethenediimine
1220	C₃H₃N	acrylonitrile	¹A^'	C_s
1221	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1222	CH₃N₃	methyl azide	¹A^'	C_s
1223	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1224	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
1225	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1226	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1227	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1228	CH₅N₃	Guanidine	¹A	C₁
1229	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1230	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1231	H₂NCHCHNH₂	diaminoethylene
1232	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1233	CH₆N₃⁺	guanidinium	¹A₁	D₃
1234	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1235	CH₇N₃	triaminomethane
1236	C₄H₈	cyclobutane	¹A₁	D_2d
1237	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1238	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1239	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1240	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1241	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1242	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1243	N(SiH₃)₃	trisilylamine
1244	(CH₃)₃NH⁺	protonated trimethyl amine
1245	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1246	Li₂O₂	dilithium dioxide
1247	Na₂O₂	disodium dioxide
1248	K₂O₂	dipotassium dioxide
1249	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1250	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1251	ONNO	NO dimer	¹A₁	cis C2V
1252	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1253	CO₃^--	carbonate	¹A₁^'	D_3h
1254	CS₃^--	Carbonotrithioate
1255	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1256	NO₃	Nitrogen trioxide	²B₂	one long, two short
1257	NO₃^-	nitrate anion	¹A₁^'	D_3h
1258	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1259	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1260	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1261	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1262	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1263	SO₃^--	Sulfate dianion
1264	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1265	SeO₃	selenium trioxide	¹A₁^'	D_3h
1266	S₄	Sulfur tetramer
1267	S₄	Sulfur tetramer
1268	S₄	Sulfur tetramer
1269	HCO₃^-	bicarbonate anion
1270	HNO₃	Nitric acid	¹A^'	C_s
1271	HSO₃	Hydroxysulfonyl radical	²A	C₁
1272	NH₂NO₂	nitramide	¹A^'	C_s
1273	C₃H₂O	Propadienal
1274	C₃H₂O	Propadienal
1275	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1276	H₂CO₃	Carbonic acid	¹A₁	C_2v
1277	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1278	H₂SO₃	Sulfurous acid	¹A^'	C_s
1279	H₂SO₃	Sulfurous acid	¹A^'	C_s
1280	CH₃NCO	methylisocyante
1281	HOCH₂CN	cyanomethanol
1282	CH₃COO^-	acetate anion	¹A^'	eclipsed
1283	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1284	CH₃ONO	Methyl nitrite	¹A^'	C₁
1285	NH₂COOH	Carbamic acid	¹A^'	C_s
1286	NH₂COOH	Carbamic acid	¹A	C₁
1287	H₃BO₃	Boric acid	¹A^'	C_3h
1288	H₃AlO₃	Aluminum hydroxide
1289	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1290	C₃H₄O	allenol	¹A^'	C_s
1291	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1292	CH₂CHCHO	Acrolein	¹A^'	C_s
1293	CH₂CHCHO	Acrolein
1294	NH₂CONH₂	Urea	¹A	C₂
1295	NH₂CONH₂	Urea	¹A^'	C_s
1296	NH₂CONH₂	Urea	¹A₁	C_2v
1297	NH₂CSNH₂	Thiourea	¹A	C₂
1298	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1299	CH₃COOH	Acetic acid	¹A^'	C_s
1300	CH₃OCHO	methyl formate	¹A^'	C_s
1301	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1302	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1303	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1304	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1305	CH₂C(OH)NH₂	1-amino vinyl alchohol
1306	CH₃C(OH)=NH	Ethaninidic acid
1307	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1308	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1309	CH₃CONH₂	Acetamide	¹A^'	C₁
1310	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1311	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1312	CH₃CSNH₂	Ethanethioamide
1313	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1314	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1315	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1316	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1317	C₃H₅OH	Cyclopropanol	¹A	C₁
1318	C₃H₆O	2-Propen-1-ol	¹A	C₁
1319	C₃H₆O	Acetone enol	¹A^'	C_s
1320	C₃H₆O	Oxetane	¹A₁	C_2v
1321	C₃H₆O	Oxetane	¹A^'	C_s
1322	C₃H₆O	Propylene oxide	¹A	C₁
1323	CH₃CH₂CHO	Propanal	¹A^'	C_s
1324	CH₃COCH₃	Acetone	¹A₁	C_2v
1325	CH₃COCH₃	Acetone	³A^"	C_s
1326	CH₃COCH₃^-	acetone anion	²A^'	C_s
1327	C₃H₆S	Thietane	¹A^'	C_s
1328	C₃H₆S	Thiirane, methyl-	¹A	C₁
1329	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1330	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1331	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1332	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1333	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1334	CH₃COHCH₃⁺	acetone, protonated
1335	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1336	C₃H₇OH	1-Propanol	¹A^'	C_s
1337	C₃H₇OH	1-Propanol
1338	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1339	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1340	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1341	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1342	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1343	Li₂F₂	Lithium fluoride dimer
1344	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1345	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1346	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1347	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1348	FNO₂	Nitryl fluoride	¹A₁	C_2v
1349	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1350	ClNO₂	Nitryl chloride	¹A₁	C_2v
1351	ClONO	chlorine nitrite	¹A^'	CS cis
1352	BrONO	Bromine nitrite	¹A^'	CS trans
1353	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1354	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1355	CF₂O	Carbonic difluoride	¹A₁	C_2v
1356	CF₂O⁺	Carbonic difluoride cation
1357	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1358	CCl₂O	Phosgene	¹A₁	C_2v
1359	Cl₂CS	Thiophosgene	¹A₁	C_2v
1360	COBr₂	Carbonic dibromide	¹A₁	C_2v
1361	BF₃	Borane, trifluoro-	¹A^'	D_3h
1362	BF₃^-	Borane, trifluoro- anion	²A₁	D_3h
1363	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1364	BF₃⁺	boron trifluoride cation	²A₂^'	D_3h
1365	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1366	BF₃⁺	boron trifluoride cation
1367	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1368	BClF₂	Chlorodifluoroborane
1369	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1370	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1371	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1372	BCl₃⁺	Boron Trichloride cation
1373	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1374	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1375	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1376	BBr₃	Boron tribromide	¹A₁^'	D_3h
1377	AlBr₃	Aluminum Bromide
1378	ClO₃^-	chlorate anion	¹A₁	C_3v
1379	BrO₃^-	Bromate anion
1380	CF₃	Trifluoromethyl radical	²A₁	C_3v
1381	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1382	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1383	CF₂Cl	difluorochloromethyl radical
1384	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1385	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1386	CFCl₂	dichlorofluoromethyl radical
1387	CCl₃	Trichloromethyl radical	²A₁	C₃
1388	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1389	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1390	CBr₃	tribromomethyl radical
1391	FOOF	Perfluoroperoxide	¹A	C₂
1392	ClO₂F	Chloryl fluoride	¹A^'	C_s
1393	F₂SO	Thionyl Fluoride	¹A^'	C_s
1394	ClOOCl	Dichlorine dioxide	¹A	C₂
1395	FSSF	Difluorodisulfane	¹A	C₂
1396	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1397	SOCl₂	thionyl chloride	¹A^'	C_s
1398	SSCl₂	Thiothionyl chloride
1399	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1400	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1401	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1402	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1403	NCl₃	nitrogen trichloride	¹A₁	C_3v
1404	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1405	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1406	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1407	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1408	AsBr₃	Arsenic tribromide
1409	ClSSCl	Disulfur dichloride	¹A	C₂
1410	SF₃	Sulfur trifluoride	²A^'	C_s
1411	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1412	HClO₃	Chloric Acid	¹A^'	C_s
1413	HClO₃	Chloric Acid	¹A	C₁
1414	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1415	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1416	SiHF₃	trifluorosilane
1417	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1418	CDCl₃	trichloromethane-d	¹A₁	C_3v
1419	CHCl₃	Chloroform	¹A₁	C_3v
1420	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1421	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1422	CHFClBr	fluorochlorobromomethane	¹A	C₁
1423	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1424	CHBr₂F	dibromofluoromethane
1425	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1426	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1427	AsF₃H⁺	Arsenic trifluoride, protonated
1428	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	¹A_g	C_2h
1429	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1430	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1431	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1432	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1433	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1434	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1435	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1436	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1437	C₂H₂Br₂	1,1-dibromoethene
1438	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1439	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1440	CH₃COF	Acetyl fluoride	¹A^'	NULL
1441	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1442	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1443	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1444	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1445	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1446	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1447	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1448	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1449	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1450	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1451	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1452	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1453	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1454	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1455	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1456	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1457	CH₂CHCH₂F	Allyl Fluoride
1458	CH₂CHCH₂F	Allyl Fluoride
1459	CH₃CHCHF	trans-1-Fluoro-1-propene
1460	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1461	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1462	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1463	CH₂FCH₂OH	2-fluoroethanol
1464	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1465	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1466	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1467	CH₂FCH₂CH₃	1-Fluoropropane
1468	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1469	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1470	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1471	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1472	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1473	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1474	B₅H₉	pentaborane9
1475	C₅H₄	pentatetraene
1476	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1477	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1478	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1479	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1480	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1481	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1482	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1483	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1484	C₅H₆	Propellane	¹A₁	D_3h
1485	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1486	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1487	C₅H₈	1,2-Pentadiene	¹A^'	C₁
1488	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1489	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1490	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1491	C₅H₈	1,4-Pentadiene	¹A	C₂
1492	C₅H₈	1-pentyne	¹A^'	C_s
1493	C₅H₈	2,3-Pentadiene	¹A	C₁
1494	C₅H₈	Bicyclo[1.1.1]pentane
1495	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1496	C₅H₈	Cyclopentene	¹A^'	C_s
1497	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1498	CH₃CCCH₂CH₃	2-Pentyne
1499	C₅H₁₀	1-Butene, 2-methyl-	¹A	C₁
1500	C₅H₁₀	2-Butene, 2-methyl-	¹A^'	C_s
1501	C₅H₁₀	2-Pentene, (E)-	¹A^'	C_s
1502	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1503	C₅H₁₀	Cyclopentane	¹A	C₁
1504	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1505	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1506	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1507	C₅H₁₁	2-Methylbut-2-yl radical	¹A	C₁
1508	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1509	C₅H₁₂	Pentane	¹A₁	C_2v
1510	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1511	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1512	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1513	C₃H₂N₂	Malononitrile	¹A₁	C_s
1514	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1515	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1516	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1517	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1518	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1519	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1520	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1521	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1522	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1523	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1524	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1525	C₄H₅N	Pyrrole	¹A₁	C_2v
1526	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1527	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1528	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1529	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1530	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1531	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1532	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1533	C₅H₈	Spiropentane	¹A₁	D_2d
1534	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1535	C₄H₉N	Pyrrolidine	¹A^'	C_s
1536	C₃H₁₀N₂	1,2-Diaminopropane	¹A	C₁
1537	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	¹A	C₁
1538	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	¹A^'	C_s
1539	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1540	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1541	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1542	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1543	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1544	B₂O₃	diboron trioxide
1545	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1546	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1547	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1548	PO₄^---	phosphate	¹A₁	T_d
1549	SO₄^--	sulfate	¹A₁	T_d
1550	HOONO₂	peroxy nitric acid	¹A	C₁
1551	HSO₄^-	bisulfate anion	¹A^'	C_s
1552	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1553	CHOCOOH	oxo acetic acid	¹A^'	C_s
1554	CHOOCHO	diformyl ether
1555	H₂SO₄	Sulfuric acid	¹A	C₁
1556	H₂SeO₄	Selenic acid	¹A	C₂
1557	C₃H₃NO	Isoxazole	¹A^'	C_s
1558	C₃H₃NO	Oxazole	¹A^'	C_s
1559	C₃H₃NS	Thiazole
1560	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1561	H₃PO₄	Phosphoric Acid	¹A	C₃
1562	C₄H₄O	Furan	¹A₁	C₂
1563	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1564	C₄H₄S	Thiophene	¹A₁	C_2v
1565	C₄H₄Se	selenophene
1566	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1567	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1568	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1569	C₃H₄O₂	propanedial	¹A	C₁
1570	C₃H₄O₂	propenalol	¹A^'	C_s
1571	HOCHCCHOH	allenediol	¹A	C₂
1572	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1573	C₂H₄O₃	trioxolane124	¹A	C₂
1574	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1575	CH₂CHCONH₂	Acrylamide	¹A	C_s
1576	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1577	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1578	CH₅N₃S	Hydrazinecarbothioamide	¹A	C₁
1579	H₂NCH₂COOH	Glycine	¹A^'	C_s
1580	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1581	C₄H₆O	cis-2-butenal	¹A	C_s
1582	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1583	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1584	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1585	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1586	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1587	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1588	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1589	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1590	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1591	CH₂CHSCHCH₂	Divinyl sulfide
1592	C₂H₆N₂O	Urea, methyl-	¹A	C₁
1593	C₃H₆O₂	1,3-Dioxolane	¹A	C₂
1594	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1595	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1596	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1597	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1598	CH₃SSSCH₃	dimethyl trisulfide	¹A	C₂
1599	C₃H₇NO	dimethylformamide	¹A^'	C_s
1600	C₃H₇NO	Propanamide	¹A^'	C₁
1601	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1602	C₄H₈O	Cyclobutanol	¹A^'	C₁
1603	C₄H₈O	Furan, tetrahydro-	¹A	C₂
1604	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	¹A	C₁
1605	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1606	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	¹A^'	C_s
1607	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1608	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1609	C₃H₈O₂	1,3-Propanediol	¹A₁	C₁
1610	C₃H₈O₂	1,3-Propanediol	¹A	C₁
1611	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1612	C₃H₈O₂	Methane, dimethoxy-	¹A₁	C_2v
1613	C₃H₈O₂	Propylene glycol	¹A	C₁
1614	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1615	C₄H₁₀O	1-Butanol	¹A^'	C_s
1616	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1617	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1618	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A^'	C_s
1619	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1620	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1621	C₄H₁₀O	Propane, 2-methoxy-	¹A^'	C_s
1622	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1623	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1624	C₄H₉SH	1-Butanethiol
1625	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	¹A	C₁
1626	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1627	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1628	FNO₃	Fluorine nitrate	¹A^'	C_s
1629	ClONO₂	Chlorine nitrate	¹A^'	C_s
1630	BrONO₂	Bromine nitrate	¹A^'	C_s
1631	ClO₄^-	perchlorate anion	¹A₁	T_d
1632	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1633	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1634	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1635	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1636	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1637	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1638	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1639	CF₄	Carbon tetrafluoride	¹A₁	T_d
1640	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1641	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1642	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1643	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1644	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1645	CCl₄	Carbon tetrachloride	¹A₁	T_d
1646	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1647	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1648	CBrCl₂F	bromodichlorofluoromethane
1649	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1650	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1651	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1652	CBr₂ClF	dibromochlorofluoromethane
1653	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1654	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1655	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1656	CBr₄	Carbon tetrabromide	¹A₁	T_d
1657	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1658	GeBr₄	Germanium tetrabromide
1659	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1660	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1661	SeF₄	Selenium tetrafluoride
1662	SCl₄	Sulfur tetrachloride
1663	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1664	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1665	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1666	HClO₄	perchloric acid	¹A	C_s
1667	HSO₃F	Fluorosulfonic acid	¹A	C₁
1668	CF₃OH	trifluoromethanol	¹A^'	C_s
1669	CH₂ClCCCl	1,3-dichloropropyne
1670	CHClCCHCl	1,3-dichloroallene
1671	CHCl₂CCH	3,3-dichloropropyne
1672	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1673	CHCl₂CHO	dichloroacetaldehyde
1674	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1675	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1676	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
1677	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1678	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1679	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1680	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1681	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1682	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1683	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1684	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1685	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1686	CH₂FCH₂CH₂F	1,3-difluoropropane
1687	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	¹A	C₁
1688	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1689	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1690	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1691	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1692	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1693	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1694	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1695	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1696	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1697	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1698	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1699	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1700	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1701	C₂H₂N₂O	Furazan
1702	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1703	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1704	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1705	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	¹A_g	C_s
1706	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	¹A₁	C_2v
1707	C₆H₄	Benzyne	¹A₁	C_2v
1708	C₆H₅	phenyl	²A₁	C_2v
1709	C₆H₅^-	phenyl anion	¹A₁	C_2v
1710	C₆H₆	Prismane
1711	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1712	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1713	C₆H₆	Benzene	¹A_1g	D_6h
1714	C₆H₆	Benzvalene	¹A₁	C_2v
1715	C₆H₆	Dewar Benzene
1716	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1717	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1718	C₆H₆⁺	Benzene cation
1719	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1720	C₆H₈	(E)-hexa-1,3,5-triene	¹A_g	C_s
1721	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1722	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1723	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1724	C₆H₈	1,4-Cyclohexadiene	¹A_g	C_2v
1725	C₆H₈	3-Methylenecyclopentene	¹A	C₁
1726	C₆H₈	Bicyclo[2.1.1]hex-2-ene	¹A₁	C_2v
1727	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1728	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1729	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1730	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1731	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1732	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1733	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1734	C₆H₁₀	1-Butyne, 3,3-dimethyl-	¹A₁	C_3v
1735	C₆H₁₀	1-Hexyne	¹A^'	C_s
1736	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1737	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1738	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	¹A^'	C_s
1739	C₆H₁₀	2-Hexyne	¹A^'	C₁
1740	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1741	C₆H₁₀	cyclohexene	¹A	C₂
1742	C₆H₁₀	Cyclopentene, 1-methyl-	¹A	C₁
1743	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1744	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1745	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1746	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A_g	C_2h
1747	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1748	C₆H₁₂	(E)-2-Hexene	¹A	C₁
1749	C₆H₁₂	(E)-3-methylpent-2-ene	¹A	C₁
1750	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1751	C₆H₁₂	(Z)-3-methylpent-2-ene	¹A	C₁
1752	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1753	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1754	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1755	C₆H₁₂	3-methylenepentane	¹A	C₁
1756	C₆H₁₂	Cyclohexane	¹A_1g	Chair
1757	C₆H₁₂	Cyclohexane	¹A	twist boat
1758	C₆H₁₂	Cyclopentane, methyl-	¹A	C₁
1759	C₆H₁₂	Ethylcyclobutane	¹A	C₁
1760	C₆H₁₂	hex-1-ene	¹A^'	C_s
1761	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1762	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1763	C₆H₁₄	Hexane	¹A_g	C_2h
1764	C₆H₁₄	Pentane, 2-methyl-	¹A	C₁
1765	C₆H₁₄	Pentane, 3-methyl-	¹A^'	C_s
1766	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1767	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1768	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1769	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1770	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1771	CH₃N₅	5-Aminotetrazole	¹A	C₁
1772	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1773	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1774	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1775	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1776	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1777	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1778	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1779	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1780	C₅H₅N	Pyridine	¹A₁	C_2v
1781	B₃N₃H₆	borazine	¹A₁^'	D_3h
1782	C₆H₆	Fulvene	¹A₁	C_2v
1783	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1784	C₄H₆N₂	1H-Imidazole, 2-methyl-	¹A^'	C_s
1785	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1786	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1787	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1788	C₅H₇N	1H-Pyrrole, 1-methyl-	¹A	C₁
1789	C₅H₇N	Cyclobutanecarbonitrile	¹A^'	C_s
1790	C₅H₉N	1,2,3,6-Tetrahydropyridine	¹A	C₁
1791	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1792	C₅H₉N	Pentanenitrile	¹A^'	C_s
1793	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1794	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1795	C₅H₁₁N	Cyclopentanamine	¹A^'	C_s
1796	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1797	C₅H₁₁N	Piperidine	¹A^'	NH axial
1798	C₄H₁₂N₂	1,2-Butanediamine	¹A	C₁
1799	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	¹A^'	C₁
1800	Li₂CO₃	Lithium Carbonate	¹A₁	C_2v
1801	C₂O₄^--	oxalate anion	¹A₁	D_2d
1802	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1803	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1804	C₃H₂O₃	vinylene carbonate
1805	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1806	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1807	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1808	C₄H₄O₂	2-Oxetanone, 4-methylene-	¹A	C₁
1809	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1810	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1811	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1812	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1813	C₃H₄O₂S	2H-Thiete-1,1-dioxide	¹A^'	C₁
1814	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1815	C₄H₅NO	3-Methylisoxazole	¹A	C₁
1816	C₄H₅NO	Isoxazole, 5-methyl-	¹A	C₁
1817	C₄H₅NS	4-Methylthiazole	¹A	C₁
1818	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1819	C₅H₆O	2H-Pyran
1820	C₅H₆O	2-methylfuran	¹A^'	C_s
1821	C₅H₆O	3-Methylfuran	¹A^'	C_s
1822	C₅H₆O	Pentadienal
1823	C₅H₆S	Thiophene, 2-methyl-	¹A^'	C_s
1824	C₅H₆S	Thiophene, 3-methyl-	¹A^'	C_s
1825	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1826	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1827	C₄H₆O₂	2-Propenoic acid, methyl ester	¹A	C₁
1828	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1829	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1830	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1831	C₄H₆OS	Vinyl sulfoxide	¹A^'	C_s
1832	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1833	C₂H₆N₂O₂	(E)-Azodioxymethane	¹A_g	C_2h
1834	C₂H₆N₂O₂	Dimethylnitroamine	¹A	C₁
1835	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1836	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1837	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1838	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1839	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1840	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1841	C₄H₇NO	Methacrylamide	¹A	C₁
1842	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1843	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1844	C₃H₇ONO	Propyl nitrite	¹A	C₁
1845	CH₃CH(CH₃)ONO	Isopropyl nitrite	¹A	C₁
1846	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1847	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1848	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1849	NH₂COOC₂H₅	Urethane	¹A	C₁
1850	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1851	C₅H₈O	Cyclopentanone	¹A	C₂
1852	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1853	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1854	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	¹A	C₁
1855	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1856	NH₂CONHC₂H₅	Urea, ethyl-	¹A	C₁
1857	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1858	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	¹A	C₁
1859	C₄H₈O₂	1,4-Dioxane	¹A_g	C_2h
1860	C₄H₈O₂	Ethene, 1,1-dimethoxy-	¹A₁	C_2v
1861	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1862	C₄H₈OS	s-Ethyl thioacetate	¹A	C₁
1863	C₃H₈O₃	1,2,3-Propanetriol	¹A	C₁
1864	C₃H₈O₂S	(Methylsulfonyl)ethane	¹A	C₁
1865	C₄H₉NO	Butanamide	¹A	C₁
1866	C₄H₉NO	Propanamide, 2-methyl-	¹A	C₁
1867	C₅H₁₀O	2-Butanone, 3-methyl-	¹A	C₁
1868	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1869	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1870	C₅H₁₀O	2-Pentanone	¹A^'	C_s
1871	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1872	C₅H₁₀O	Cyclopentanol	¹A	C₁
1873	C₅H₁₀O	Oxetane, 3,3-dimethyl-	¹A^'	C_s
1874	C₅H₁₀O	Pentanal	¹A^'	C₁
1875	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1876	C₅H₁₀S	3-Ethylthio-1-propene	¹A^'	C₁
1877	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1878	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1879	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	¹A	C₁
1880	C₄H₁₀O₂	1,1-Dimethoxyethane	¹A^'	C_s
1881	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1882	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1883	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1884	C₄H₁₀OS	Diethyl sulfoxide	¹A	C₁
1885	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1886	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1887	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1888	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1889	C₅H₁₂O	1-Pentanol	¹A^'	C_s
1890	C₅H₁₂O	2-Butanol, 3-methyl-	¹A	C₁
1891	C₅H₁₂O	2-Pentanol	¹A	C₁
1892	C₅H₁₂O	3-Pentanol	¹A	C₁
1893	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1894	C₅H₁₂O	Propane, 1-ethoxy-	¹A^'	C_s
1895	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1896	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1897	C₅H₁₂S	1-Butanethiol, 3-methyl-	¹A^'	C₁
1898	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1899	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1900	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1901	C₅H₁₂S	Butane, 1-(methylthio)-	¹A^'	C_s
1902	C₅H₁₂S	Ethyl propyl sulfide	¹A^'	C_s
1903	C₅H₁₂S	Propane, 2-(ethylthio)-	¹A^'	C₁
1904	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	¹A^'	C₁
1905	C₄F₂	difluorobutadiyne
1906	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1907	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1908	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1909	B₂F₄	Diboron tetrafluoride	¹A₁	D_2d
1910	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1911	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1912	C₂ClF₃	Ethene, chlorotrifluoro-
1913	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1914	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1915	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1916	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1917	C₂Br₄	tetrabromoethene
1918	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1919	SiF₅^-	silicon pentafluoride anion
1920	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1921	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1922	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1923	SF₅	Sulfur pentafluoride	²A₁	C_4v
1924	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1925	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1926	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1927	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1928	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1929	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1930	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1931	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1932	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1933	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1934	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1935	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1936	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1937	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1938	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1939	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	¹A	C₁
1940	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	¹A^'	C_s
1941	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1942	C₄H₈Cl₂	Butane, 1,2-dichloro-	¹A	C₁
1943	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1944	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1945	C₄H₉ClO	1-Chloro-2-ethoxyethane	¹A^'	C_s
1946	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1947	C₄H₈O₂	Butanoic acid	¹A	C₁
1948	C₆H₅CH₂	benzyl radical	²B₁	C_s
1949	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1950	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1951	C₆H₅CH₃	toluene	¹A^'	C_s
1952	C₇H₈	Norbornadiene	¹A₁	C_2v
1953	C₇H₈	Quadricyclane
1954	C₇H₁₂	Norbornane	¹A₁	C_2v
1955	C₇H₁₄	cycloheptane	¹A	C₂
1956	C₇H₁₆	2-methylhexane	¹A	C₁
1957	C₇H₁₆	3-methylhexane	¹A	C₁
1958	C₇H₁₆	heptane	¹A₁	C_2v
1959	CH(CN)₃	tricyanomethane
1960	HN=C=C(CN)₂	Dicyanoketenimine
1961	C₆H₅NH₂	aniline	¹A^'	C_s
1962	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1963	C₆H₁₃N	cyclohexanamine	¹A	C₁
1964	C₆H₁₅N	triethylamine	¹A	C₃
1965	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1966	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1967	C₅H₄O₂	furfural	¹A^'	OCCO cis
1968	C₅H₄O₂	furfural	¹A^'	OCCO trans
1969	C₆H₅OH	phenol	¹A^'	C_s
1970	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1971	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1972	C₅H₈O₂	Acetylacetone	¹A	C₂
1973	C₇H₁₀	Norbornene
1974	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1975	C₆H₁₂O	Oxepane
1976	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1977	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1978	F₂CCCF₂	tetrafluoroallene
1979	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1980	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1981	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1982	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1983	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1984	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1985	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1986	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1987	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1988	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1989	C₈H₆	Calicene	¹A₁	C_2v
1990	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1991	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1992	C₈H₆	Pentalene	¹A_g	C_2h
1993	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1994	C₈H₈	cubane	¹A_1G	O_h
1995	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1996	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1997	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1998	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1999	C₈H₁₆	cyclooctane	¹A₁	D_4d
2000	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
2001	C₈H₁₈	Octane	¹A_G	C_2h
2002	C₆H₅CN	phenyl cyanide	¹A₁	C_2v
2003	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
2004	S₄N₄	Tetrasulfur tetranitride
2005	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
2006	C₆H₅CHO	benzaldehyde	¹A^'	C_s
2007	C₆H₅OCH₃	Anisole	¹A^'	C_s
2008	C₅H₉NO₂	Proline	¹A	C₁
2009	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
2010	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
2011	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
2012	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
2013	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
2014	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
2015	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
2016	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
2017	C₂F₆	hexafluoroethane	¹A_1g	D_3d
2018	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
2019	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
2020	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
2021	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
2022	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
2023	C₆H₄Cl₂	1,4-dichlorobenzene
2024	C₆H₅NO	nitrosobenzene	¹A^'	C_s
2025	C₉H₈	Indene	¹A^'	C_s
2026	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
2027	C₉H₁₂	n-propyl benzene	¹A^'	C_s
2028	C₉H₂₀	Nonane	¹A₁	C_2v
2029	C(CN)₄	tetracyanomethane	¹A₁	T_d
2030	C₅H₄N₄	purine	¹A	C_s
2031	C₈H₇N	Indole	¹A^'	C_s
2032	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
2033	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
2034	C₆H₅COOH	benzoic acid	¹A^'	C_s
2035	CH₃COC₆H₅	acetophenone	¹A	C₁
2036	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2037	C₃F₆	hexafluoropropene
2038	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2039	C₈H₁₈O	1-Octanol
2040	C₁₀H₈	Azulene	¹A₁	C_2v
2041	C₁₀H₈	naphthalene	¹A_g	D_2h
2042	C₁₀H₁₀	bullvalene
2043	C₁₀H₁₆	adamantane	¹A₁	T_d
2044	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2045	C₆N₄^-	tetracyanoethylene anion	²B_2G	D_2h
2046	C₁₀H₂₂	Decane	¹A_G	C_2h
2047	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2048	C₄F₆	perfluorobutadiene	¹A	C₂
2049	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2050	C₃F₈	perfluoropropane	¹A₁	C_2v
2051	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2052	C₁₂H₈	biphenylene	¹A_g	D_2h
2053	C₁₂H₁₀	biphenyl	¹A	D₂
2054	C₁₂H₁₀	Heptalene	¹A	C₂
2055	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2056	S₂F₁₀	disulphur decafluoride
2057	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2058	C₁₄H₁₄	Bibenzyl	¹A	C₂
2059	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2060	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2061	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2062	C₂₄H₁₂	Coronene	¹A_1G	D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	K	Potassium atom	k
5	K^-	Potassium atom anion	k-
6	K⁺	Potassium atom cation	k+
7	Cu	Copper atom	cu
8	Cu^-	Copper atom anion	cu-
9	Cu⁺	Copper atom cation	cu+
10	CuH	Copper monohydride	cuh
11	Ca	Calcium atom	ca
12	Ca^-	Calcium atom anion	ca-
13	Ca⁺	Calcium atom cation	ca+
14	Zn	Zinc atom	zn
15	Zn^-	Zinc atom anion	zn-
16	Zn⁺	Zinc atom cation	zn+
17	TiH	Titanium monohydride	tih
18	ZnH	Zinc monohydride	znh
19	ZnH⁺	Zinc, protonated	znh+
20	CaH₂	Calcium Hydride	cah2
21	ZnH₂	Zinc hydride	znh2
22	Sc	Scandium atom	sc
23	Sc⁺	Scandium cation	sc+
24	ScH	Scandium monohydride	sch
25	ScH⁺	Scandium monohydride cation	sch+
26	AlH₃⁺	aluminum trihydride cation	alh3+
27	ScH₃	Scandium trihydride	sch3
28	Ti	Titanium atom	ti
29	Ti^-	Titanium atom anion	ti-
30	Ti⁺	Titanium atom cation	ti+
31	Sn	Tin atom	sn
32	Sn⁺	Tin cation	sn+
33	SiH₂D₂	silane-d2	sih2d2
34	SnH₄	Stannane	snh4
35	V	Vanadium atom	v
36	V⁺	Vanadium atom cation	v+
37	Sb	Antimony atom	sb
38	SbH	Antimony monohydride	sbh
39	AsH₂	Arsenic dihydride	ash2
40	SbH₃	Stibine	sbh3
41	Cr	Chromium atom	cr
42	Te	Tellurium atom	te
43	Te⁺	Tellurium atom cation	te+
44	CrH	Chromium hydride	crh
45	CrH⁺	Chromium hydride cation	crh+
46	TeH	Telluryl radical	teh
47	H₂Te	Hydrogen Telluride	h2te
48	Mn	Manganese atom	mn
49	I	Iodine atom	iodine
50	I^-	Iodine atom anion	iodine-
51	I⁺	Iodine atom cation	iodine+
52	HI	Hydrogen iodide	hi
53	HI⁺	Hydrogen iodide cation	hi+
54	H₂I⁺	Iodonium	h2i+
55	Fe	Iron atom	fe
56	Xe	Xenon atom	xe
57	XeH⁺	Xenon, protonated	xeh+
58	Co	Cobalt atom	cobalt
59	Ni	Nickel atom	ni
60	Cu₂	Copper diatomic	cu2
61	BGa	Boron Gallium	bga
62	ZnCH₂	Zinc methylene	znch2
63	CuCH₃	monomethyl copper	cuch3
64	ZnCH₃	Zinc monomethyl	znch3
65	TiN	Titanium mononitride	tin
66	SbN	Antimony nitride	sbn
67	HNC	hydrogen isocyanide	hnc
68	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
69	N₂H₇⁺	ammonia ammonium dimer	n2h7+
70	NaO^-	sodium oxide anion	nao-
71	CuO	Copper Monoxide	cuo
72	ZnO	zinc monoxide	zno
73	ZnS	Zinc sulfide	zns
74	ScO	Scandium monoxide	sco
75	TiO	Titanium monoxide	tio
76	CSe^-	Carbon monoselenide anion	cse-
77	CSe⁺	Carbon monoselenide cation	cse+
78	VO	Vanadium monoxide	vo
79	AsO	Arsenic monoxide	aso
80	SeO^-	selenium monoxide anion	seo-
81	SeO⁺	selenium monoxide cation	seo+
82	SeS	Selenium monosulfide	ses
83	SeS^-	selenium monosulfide anion	ses-
84	SeS⁺	selenium monosulfide cation	ses+
85	TeO	Tellurium monoxide	teo
86	Se₂^-	selenium diatomic anion	se2-
87	Se₂⁺	selenium diatomic cation	se2+
88	Te₂	Tellurium diatomic	te2
89	CaOH	Calcium monohydroxide	caoh
90	CH₃SeH	Methane selenol	ch3seh
91	H₂ONH₃	Water Ammonia Dimer	h2onh3
92	KF	Potassium Fluoride	kf
93	KCl	Potassium Chloride	kcl
94	CuF	Copper monofluoride	cuf
95	LiBr^-	lithium bromide anion	libr-
96	LiBr⁺	lithium bromide cation	libr+
97	CuCl	Copper monochloride	cucl
98	NaBr	Sodium Bromide	nabr
99	NaBr^-	sodium bromide anion	nabr-
100	NaBr⁺	sodium bromide cation	nabr+
101	KBr	Potassium Bromide	kbr
102	LiI	Lithium Iodide	lii
103	NaI	Sodium Iodide	nai
104	KI	Potassium Iodide	ki
105	CaF	Calcium monofluoride	caf
106	CaCl	calcium monochloride	cacl
107	TiCl	Titanium Monochloride	ticl
108	ZnF	Zinc monofluoride	znf
109	ZnF^-	Zinc monofluoride anion	znf-
110	ZnF⁺	Zinc monofluoride cation	znf+
111	ZnCl	Zinc monochloride	zncl
112	ScF	Scandium monofluoride	scf
113	AlI	Aluminum monoiodide	ali
114	GeCl	Germanium monochloride	gecl
115	GeCl⁺	Germanium monochloride cation	gecl+
116	SbF	Antimony monofluoride	sbf
117	SbCl	Antimony monochloride	sbcl
118	IO	Iodine monoxide	io
119	BrF^-	bromine fluoride anion	brf-
120	BrF⁺	bromine fluoride cation	brf+
121	BrCl^-	bromine chloride anion	brcl-
122	BrCl⁺	bromine chloride cation	brcl+
123	IF	Iodine monofluoride	if
124	ICl	Iodine monochloride	icl
125	IBr	Iodine monobromide	ibr
126	I₂	Iodine diatomic	i2
127	I₂⁺	Iodine diatomic cation	i2+
128	HOI	Hypoiodous acid	hoi
129	FHF	Hydrogen difluoride	fhf
130	H₂F₂	Hydrogen fluoride dimer	h2f2
131	CH₃I	methyl iodide	ch3i
132	SiH₃I	Silyl Iodide	sih3i
133	Zn(CH₃)₂	dimethyl zinc	dmz
134	CuCN	Copper cyanide	cucn
135	ZnCN	Zinc monocyanide	zncn
136	ZnNC	Zinc isocyanide	znnc
137	CH₃CN^-	acetonitrile anion	ch3cn-
138	NH₂BHNH₂	diaminoborane	nh2bhnh2
139	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
140	Li₂O	dilithium oxide	li2o
141	Na₂O	disodium monoxide	na2o
142	Na₂S	Sodium sulfide	na2s
143	TiO₂	Titanium dioxide	tio2
144	SCTe	Carbon sulfide Telluride	scte
145	TeO₂	Tellurium Dioxide	teo2
146	CS₂H⁺	Carbon disulfide, protonated	cs2h+
147	HNNO	nitrosoazane	hnno
148	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
149	H₂OH₂CO	water formaldehyde dimer	h2oh2co
150	CH₃OHH₂O	methanol water dimer	ch3ohh2o
151	H₂OCH₃OH	water methanol dimer	h2och3oh
152	CuF₂	Copper difluoride	cuf2
153	ZnF₂	Zinc difluoride	znf2
154	ICN	Cyanogen iodide	icn
155	ZnCl₂	Zinc dichloride	zncl2
156	CaF₂	Calcium difluoride	caf2
157	INO	Nitrosyl iodide	ino
158	BrOO	Bromine dioxide	broo
159	I₃^-	triiodide	i3-
160	CH₂FI	fluoroiodomethane	ch2fi
161	CH₂ClI	chloroiodomethane	ch2cli
162	CH₂BrI	bromoiodomethane	ch2bri
163	CH₂I₂	Diiodomethane	ch2i2
164	CH₂CHF⁺	fluoroethene cation	ch2chf+
165	C₂H₃Br	vinyl bromide	c2h3br
166	C₂H₃I	Vinyl iodide	c2h3i
167	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
168	C₂H₅I	Ethyl iodide	c2h5i
169	XeF₂	Xenon difluoride	xef2
170	B(CH₃)₃	trimethylborane	bme3
171	SiH(CH₃)₃	trimethylsilane	trimsi
172	C₃H₇N	Azetidine	azet
173	As(CH₃)₃	trimethyl arsine	tmas
174	CO₃	Carbon trioxide	co3
175	TeO₃	Tellurium trioxide	teo3
176	C₂H₂CO	cyclopropenone	c2h2co
177	HCCCHO	2-propynal	hcccho
178	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
179	H₂CS₃	thiocarbonic acid	h2cs3
180	C₂H₃NO	Nitrosoethylene	c2h3no
181	C₃H₄O	2-Propyn-1-ol	c107197
182	C₃H₄O	Methylketene	c6004440
183	NH₂CONH₂⁺	Urea cation	urea+
184	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
185	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
186	HCOOHH₂O	Formic acid water dimer	hcoohh2o
187	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
188	CH₃SOCH₃	Dimethyl sulfoxide	dmso
189	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
190	Na₂F₂	Sodium Fluoride Dimer	na2f2
191	ScF₃	Scandium trifluoride	ScF3
192	ClO₃	Chlorine trioxide	clo3
193	CCl₃^-	Trichloromethyl anion	ccl3-
194	CCl₃⁺	Trichloromethyl cation	ccl3+
195	SeOCl₂	selenium oxychloride	seocl2
196	AsF₃	Arsenic trifluoride	asf3
197	SbF₃	Antimony Trifluoride	sbf3
198	SbCl₃	Antimony Trichloride	sbcl3
199	NI₃	Nitrogen triiodide	ni3
200	PI₃	Phosphorus triiodide	pi3
201	BrF₃	Bromine trifluoride	brf3
202	IF₃	iodone trifluoride	if3
203	CHF₂I	difluoroiodomethane	chf2i
204	CHFClI	fluorochloroiodomethane	chfcli
205	CHCl₂I	dichloroiodomethane	chcl2i
206	CHBr₃	bromoform	chbr3
207	CHI₃	Iodoform	chi3
208	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
209	CH₂CFCH₃	2-fluoropropene	2fpro
210	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
211	C₅H₇	1,3-pentadienyl radical	pdyl
212	C₂H₃N₃	1H-1,2,4-Triazole	c288880
213	C₄H₄N	pyrrolide radical	c4h4n
214	C₄H₅N	2H-pyrrole	pyrrole2
215	C₄H₅N	3H-pyrrole	pyrrole3
216	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
217	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
218	CaCO₃	Calcium Carbonate	caco3
219	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
220	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
221	C₄H₄O⁺	Furan cation	furan+
222	C₄H₁₀O⁺	1-Butanol cation	butanol1+
223	TiCl₄	Titanium tetrachloride	ticl4
224	TiF₄	Titanium tetrafluoride	tif4
225	GeF₄	Germanium tetrafluoride	gef4
226	CCl₄⁺	Carbon tetrachloride cation	ccl4+
227	CF₃I	trifluoroiodomethane	cf3i
228	CCl₃I	trichloroiodomethane	ccl3i
229	CFClBrI	fluorochlorobromoiodomethane	cfclbri
230	CF₂I₂	difluorodiiodomethane	cf2i2
231	CCl₂I₂	dichlorodiiodomethane	ccl2i2
232	CBr₃I	tribromoiododmethane	cbr3i
233	CI₄	tetraiodomethane	ci4
234	SiI₄	silicon tetraiodide	sii4
235	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
236	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
237	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
238	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
239	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
240	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
241	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
242	C₄H₉F	1-fluorobutane	butaf1
243	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
244	XeF₄	Xenon tetrafluoride	xef4
245	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
246	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
247	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
248	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
249	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
250	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
251	C₅H₅N	E-2,4-pentadienenitrile	bdcn
252	Na₂CO₃	Sodium Carbonate	na2co3
253	C₄H₄O₂	2(5H)-Furanone	furanone
254	C₂H₄O₄	Formic acid dimer	fadimer
255	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
256	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
257	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
258	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
259	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
260	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
261	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
262	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
263	C₂FCl₃	fluorotrichloroethene	c2fcl3
264	AsF₅	Arsenic pentafluoride	asf5
265	SbCl₅	Antimony pentachloride	sbcl5
266	BrF₅	bromine pentafluoride	brf5
267	IF₅	pentafluoroiodine	if5
268	CF₃COOH	trifluoroacetic acid	cf3cooh
269	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
270	C₇H₈	cycloheptatriene	cht
271	C₆H₇N	2-Methylpyridine	mp
272	N₂O₅	Dinitrogen pentoxide	n2o5
273	C₆H₅O	phenoxy radical	phenoxy
274	C₅H₅NO	2(1H)-Pyridinone	c72762006
275	C₅H₅NO	2(3H)-Pyridinone	c9000048
276	C₅H₅NO	2(5H)-Pyridinone	c9000037
277	C₅H₅NO	2-Pyridinol	c109104
278	C₅H₅NO	3(2H)-Pyridinone	c9000004
279	C₅H₅NO	3(4H)-Pyridinone	c9000026
280	C₅H₅NO	3(6H)-Pyridinone	c9000015
281	C₅H₅NO	3-Pyridinol	c109002
282	C₅H₅NO	4(1H)-Pryidinone	c9000060
283	C₅H₅NO	4(3H)-Pryidinone	c9000059
284	C₅H₅NO	4-Pyridinol	c626642
285	C₆H₆O	2,4-Cyclohexadienone	c24599573
286	C₆H₅SH	Benzenethiol	phsh
287	C₄H₈O₂S	Sulfolane	sulfolane
288	CH(C₂H₃)₃	trivinyl methane	tvm
289	C₆H₁₂O	hexanal	c6h12o
290	CF₃COCl	trifluoroacetyl chloride	cf3cocl
291	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
292	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
293	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
294	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
295	C₆H₅Br	bromobenzene	bzbr
296	CH₃C₆H₄CH₃	meta-xylene	mxylene
297	CH₃C₆H₄CH₃	paraxylene	pxylene
298	C₄O₄^--	squarate dianion	c4o4--
299	S₈	Octasulfur	s8
300	C₄H₄N₂O₂	Uracil	uracil
301	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
302	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
303	IF₇	Iodine heptafluoride	if7
304	C₆H₄F₂	metadifluorobenzene	mdfb
305	Fe(CO)₅	Iron pentacarbonyl	ipc
306	Fe(C₅H₅)₂	ferrocene	fecp2
307	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
308	C₁₂H₈	Acenaphthylene	acenaph
309	C₆F₆	hexafluorobenzene	c6f6
310	C₁₃H₁₀	Fluorene	fluorene
311	C₁₄H₁₀	Phenanthrene	phenanthrene
312	C₁₈H₁₂	Tetracene	tetracene
313	C₁₉H₁₆	Triphenylmethane	tpm
314	C₆₀	Buckminsterfullerene	c60

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