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

List of which calculations are completed at MP2 /cc-pVTZ

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	Be	Beryllium atom	¹S	K_h
30	Be^-	Beryllium atom anion	²P	K_h
31	Be⁺	Beryllium atom cation	²S	K_h
32	Mg	Magnesium atom	¹S	K_h
33	Mg^-	Magnesium atom anion	²P	K_h
34	Mg⁺	Magnesium atom cation	²S	K_h
35	Ca	Calcium atom	¹S	K_h
36	BeH	beryllium monohydride	²Σ	C_∞v
37	BeH^-	berylium monohydride anion	¹Σ	C_∞v
38	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
39	MgH	magnesium monohydride	²Σ	C_∞v
40	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
41	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
42	CaH	Calcium monohydride	²Σ	C_∞v
43	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
46	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
47	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
48	BeH₂⁺	Beryllium dihydride cation
49	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
50	B	Boron atom	²P	K_h
51	B	Boron atom	⁴P	K_h
52	B^-	Boron atom anion	³P	K_h
53	B^-	Boron atom anion	¹D	K_h
54	B⁺	Boron atom cation	¹S	K_h
55	Al	Aluminum atom	²P	K_h
56	Al^-	Aluminum atom anion	³P	K_h
57	Al⁺	Aluminum atom cation	¹S	K_h
58	Sc	Scandium atom	²D	K_h
59	Sc⁺	Scandium cation	³D	K_h
60	Ga	Gallium atom	²P
61	Ga^-	Gallium atom anion	³P	O_h
62	Ga⁺	Gallium atom cation	¹S
63	BH	Boron monohydride	¹Σ	C_∞v
64	BH	Boron monohydride	³Π	C_∞v
65	BH^-	boron monohydride anion	²Π	C_∞v
66	BH^-	boron monohydride anion	⁴Σ	C_∞v
67	BH⁺	boron monohydride cation	²Σ	C_∞v
68	AlH	aluminum monohydride	¹Σ	C_∞v
69	AlH^-	aluminum monohydride anion	²Π	C_∞v
70	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
71	ScH	Scandium monohydride	¹Σ	C_∞v
72	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
73	GaH	Gallium monohydride	¹Σ	C_∞v
74	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
75	BH₂	boron dihydride	²A₁	C_2v
76	BH₂^-	boron dihydride anion	³B₁	C_2v
77	BH₂^-	boron dihydride anion	¹A₁	C_2v
78	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
79	AlH₂	aluminum dihydride	²A₁	C_2v
80	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
81	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
82	BH₃	boron trihydride	¹A₁^'	D_3h
83	BH₃^-	boron trihydride anion	²A₂^"	D_3h
84	BH₃⁺	boron trihydride cation	²E^'	D_3h
85	BH₃⁺	boron trihydride cation	²B₂	C_2v
86	BH₃⁺	boron trihydride cation		C_2v
87	AlH₃	aluminum trihydride	¹A₁^'	D_3h
88	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
89	AlH₃^-	aluminum trihydride anion		C_3v
90	AlH₃⁺	aluminum trihydride cation	²E	D_3h
91	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
92	ScH₃	Scandium trihydride	¹A₁^'	D_3h
93	ScH₃	Scandium trihydride	¹A₁	C_3v
94	GaH₃	Gallium trihydride	¹A₁^'	D_3h
95	BH₄	borohydride	²B₂	C_2v
96	BH₄^-	borohydride anion	¹A₁	T_d
97	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
98	C	Carbon atom	³P₀	K_h
99	C	Carbon atom	³P₁	K_h
100	C^-	Carbon atom anion	⁴S	K_h
101	C^-	Carbon atom anion	²D	K_h
102	C⁺	Carbon atom cation	²P	K_h
103	Si	Silicon atom	³P	K_h
104	Si	Silicon atom	¹S	K_h
105	Si^-	Silicon atom anion	⁴S	K_h
106	Si⁺	Silicon atom cation	²P	K_h
107	Ge	Germanium atom	³P	K_h
108	Ge^-	Germanium anion	⁴S	K_h
109	Ge⁺	Germanium cation	²P	K_h
110	CH	Methylidyne	²Π_1/2	C_∞v
111	CH	Methylidyne	⁴Σ^-	C_∞v
112	CH^-	methylidyne anion	³Σ	C_∞v
113	CH⁺	Methylidyne cation	¹Σ	C_∞v
114	SiH	Silylidyne	²Π	C_∞v
115	SiH^-	silicon monohydride anion	³Σ	C_∞v
116	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
117	GeH	germylidene	²Π	C_∞v
118	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
119	CH₂	Methylene	³B₁	C_2v
120	CH₂	Methylene	³Σ_G	D_∞h
121	CH₂	Methylene	¹A₁	C_2v
122	CH₂^-	methylene anion	²B₁	C_2v
123	CH₂⁺	methylene cation	²A₁	C_2v
124	CH₂⁺	methylene cation	²Π	D_∞h
125	SiH₂	silicon dihydride	¹A₁	C_2v
126	SiH₂	silicon dihydride	³B₁	C_2v
127	SiH₂^-	silicon dihydride anion	²B₁	C_2v
128	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
129	GeH₂	germylene	¹A₁	C_2v
130	GeH₂^-	germylene anion	²B₁	C_2v
131	CH₃	Methyl radical	²A₁	D_3h
132	CH₃^-	methyl anion	¹A₁	C_3v
133	CH₃⁺	methyl cation	¹A₁^'	D_3h
134	SiH₃	Silyl radical	²A₁	C_3v
135	SiH₃^-	Silyl anion	¹A₁	C_3v
136	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
137	GeH₃	Germyl radical	²A₁	C_3v
138	GeH₃⁺	germyl cation	¹A₁^'	D_3h
139	CD₄	methane-d4	¹A₁	T_d
140	CH₂D₂	methane-d2	¹A₁	C_2v
141	CH₃D	methane-d	¹A₁	C_3v
142	CH₄	Methane	¹A₁	T_d
143	CH₄^-	Methane anion	²A₁	T_d
144	CH₄^-	Methane anion	²A₁	C_3v
145	CH₄⁺	Methane cation	²B₁	C_2v
146	CH₄⁺	Methane cation	²T₂	T_d
147	CH₄⁺	Methane cation	²B₂	D_2d
148	CHD₃	methane-d3	¹A₁	C_3v
149	SiH₂D₂	silane-d2
150	SiH₄	Silane	¹A₁	T_d
151	GeH₄	Germane	¹A₁	T_d
152	SiH₅⁺	Silane, protonated
153	N	Nitrogen atom	⁴S	K_h
154	N^-	Nitrogen atom anion	³S	K_h
155	N⁺	Nitrogen atom cation	³P	K_h
156	P	Phosphorus atom	⁴S	K_h
157	P^-	Phosphorus atom anion	³P	K_h
158	P⁺	Phosphorus atom cation	³P	K_h
159	V	Vanadium atom	⁴F	K_h
160	V⁺	Vanadium atom cation	⁵D	K_h
161	As	Arsenic atomic	⁴S	K_h
162	As^-	Arsenic anion	³P	K_h
163	As⁺	Arsenic cation	³P	K_h
164	NH	Imidogen	³Σ^-	C_∞v
165	NH	Imidogen	¹Σ⁺	C_∞v
166	NH^-	Imidogen anion	²Π	C_∞v
167	NH⁺	imidogen cation	²Π	C_∞v
168	PH	phosphorus monohydride	³Σ^-	C_∞v
169	PH	phosphorus monohydride	¹Δ	C_∞v
170	PH^-	phosphorus monohydride anion	²Π	C_∞v
171	PH⁺	phosphorus monohydride cation	²Π	C_∞v
172	AsH	Arsenic monohydride	³Σ	C_∞v
173	AsH	Arsenic monohydride	¹Σ	C_∞v
174	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
175	ND₂	Amidogen-d2	²B₁	C_2v
176	NH₂	Amino radical	²B₁	C_2v
177	NH₂^-	amino anion	¹A₁	C_2v
178	NH₂⁺	Amino cation	³B₁	C_2v
179	NH₂⁺	Amino cation	¹A₁	C_2v
180	PH₂	Phosphino radical	²B₁	C_2v
181	PH₂^-	Phosphino anion	¹A₁	C_2v
182	PH₂⁺	Phosphino cation	¹A₁	C_2v
183	AsH₂	Arsenic dihydride	²A₁	C_2v
184	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
185	ND₃	Ammonia-d3	¹A₁	C_3v
186	NH₃	Ammonia	¹A₁	C_3v
187	NH₃^-	Ammonia anion	²A₁	C_3v
188	NH₃⁺	ammonia cation	²A₂^"	D_3h
189	PH₃	Phosphine	¹A₁	C_3v
190	PH₃⁺	Phosphine cation	²A₁	C_3v
191	AsH₃	Arsine	¹A₁	C_3v
192	AsH₃⁺	Arsine cation	²A₁	C_3v
193	AsH₄⁺	Arsonium
194	NH₄	Ammonium radical
195	NH₄⁺	ammonium cation	¹A₁	T_d
196	PH₄	Phosphoranyl radical
197	PH₄⁺	phosphonium cation
198	O	Oxygen atom	³S	K_h
199	O^-	Oxygen atom anion	²P	K_h
200	O⁺	Oxygen atom cation	⁴S	K_h
201	S	Sulfur atom	³P	K_h
202	S	Sulfur atom
203	S^-	Sulfur atom anion	²P	K_h
204	S⁺	Sulfur atom cation	⁴S	K_h
205	Se	Selenium atom	³P	K_h
206	Se^-	Selenium atom anion	²P	K_h
207	Se⁺	Selenium atom cation	⁴S	K_h
208	DO	Hydroxyl-d	²Π	C_∞v
209	OH	Hydroxyl radical	²Π	C_∞v
210	OH^-	hydroxide anion	¹Σ	C_∞v
211	OH⁺	hydoxyl cation	³Σ	C_∞v
212	OH⁺	hydoxyl cation	¹Σ	C_∞v
213	DS	Mercapto-d	²Π	C_∞v
214	HS	Mercapto radical	²Π	C_∞v
215	HS^-	mercapto anion	¹Σ	C_∞v
216	HS⁺	sulfur monohydride cation	³Σ	C_∞v
217	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
218	HSe	Selenium monohydride	²Π	C_∞v
219	HSe^-	selenium monohydride anion	¹Σ	C_∞v
220	HSe⁺	selenium monohydride cation	³Σ	C_∞v
221	D₂O	Deuterium oxide	¹A₁	C_2v
222	H₂O	Water	¹A₁	C_2v
223	H₂O^-	water anion	²A₁	C_2v
224	H₂O^-	water anion	²A^'	C_s
225	H₂O⁺	water cation	²B₁	C_2v
226	HDO	Water-d1	¹A₁	C_2v
227	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
228	H₂S	Hydrogen sulfide	¹A₁	C_2v
229	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
230	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
231	H₂Se	Hydrogen selenide	¹A₁	C_2v
232	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
233	H₃O⁺	hydronium cation	¹A₁	C_3v
234	H₃S⁺	Sulfonium cation	¹A₁	C_3v
235	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
236	F	Fluorine atom	²P	K_h
237	F^-	Fluorine atom anion	¹S	K_h
238	F⁺	Fluorine atom cation	³S	K_h
239	F⁺	Fluorine atom cation	¹D	K_h
240	Cl	Chlorine atom	²P	K_h
241	Cl^-	Chlorine atom anion	¹S	K_h
242	Cl⁺	Chlorine atom cation	³P	K_h
243	Cl⁺	Chlorine atom cation	¹D	K_h
244	Br	Bromine atom	²P	K_h
245	Br^-	Bromine atom anion	¹S	K_h
246	Br⁺	Bromine atom cation	³P	K_h
247	DF	Hydrofluoric acid-d	¹Σ	C_∞v
248	HF	Hydrogen fluoride	¹Σ	C_∞v
249	HF^-	hydrogen fluoride anion	²Σ	C_∞v
250	HF⁺	hydrogen fluoride cation	²Π	C_∞v
251	DCl	Hydrochloric acid-d	¹Σ	C_∞v
252	HCl	Hydrogen chloride	¹Σ	C_∞v
253	HCl^-	hydrogen chloride anion	²Σ	C_∞v
254	HCl⁺	hydrogen chloride cation	²Π	C_∞v
255	HBr	hydrogen bromide	¹Σ	C_∞v
256	HBr^-	hydrogen bromide anion	²Σ	C_∞v
257	HBr⁺	hydrogen bromide cation	²Π	C_∞v
258	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
259	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
260	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
261	Ne	Neon atom	¹S	K_h
262	Ne	Neon atom
263	Ne^-	Neon atom anion	²S	K_h
264	Ne⁺	Neon atom cation	²P	K_h
265	Ar	Argon atom	¹S	K_h
266	Ar^-	Argon atom anion	²S	K_h
267	Ar⁺	Argon atom cation	²P	K_h
268	Kr	Krypton atom	¹S	K_h
269	Kr⁺	Krypton cation	²P	K_h
270	HeLi⁺	Helium Lithium cation
271	NeH	neon hydrogen	²Σ	C_∞v
272	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
273	ArH⁺	Argon hydride cation	¹Σ	C_∞v
274	KrH⁺	Protonated Krypton	¹Σ	C_∞v
275	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
276	Li₂	Lithium diatomic	¹Σ_g	D_∞v
277	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
278	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
279	NaLi	lithium sodium	¹Σ	C_∞v
280	NaLi^-	lithium sodium anion	²Σ	C_∞v
281	NaLi⁺	lithium sodium cation	²Σ	C_∞v
282	Na₂	Sodium diatomic	¹Σ_g	D_∞h
283	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
284	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
285	LiBe	Lithium Beryllium	²Σ	C_∞v
286	LiMg	Lithium magnesium	²Σ	C_∞v
287	NaBe	Sodium Beryllium	²Σ	C_∞v
288	NaMg	Sodium Magnesium	²Σ	C_∞v
289	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
290	Be₂	Beryllium diatomic	³Π_g	D_∞h
291	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
292	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
293	BeMg	Beryllium Magnesium	¹Σ	C_∞v
294	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
295	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
296	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
297	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
298	LiB	Lithium boride	³Π	C_∞v
299	LiAl	Lithium Aluminum
300	NaAl	Sodium aluminum	¹Σ	C_∞v
301	BeB	Beryllium monoboride	²Π	C_∞v
302	B₂	Boron diatomic	³Σ_g	D_∞h
303	B₂	Boron diatomic	¹Σ_g	D_∞h
304	B₂	Boron diatomic	⁵Σ_u	D_∞h
305	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
306	B₂⁺	Boron diatomic cation	²Π	D_∞h
307	BAl	Boron Aluminum	³Σ	C_∞v
308	Al₂	Aluminum diatomic	³Σ_g	D_∞h
309	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
310	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
311	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
312	BGa	Boron Gallium	³Σ	C_∞v
313	AlGa	Aluminum Gallium	³Σ	C_∞v
314	AlGa	Aluminum Gallium	¹Σ	C_∞v
315	Ga₂	Gallium diatomic	³P_iu
316	HBBH	Diborane(2)	³Σ_G	D_∞h
317	LiBH₄	Lithium borohydride	¹A₁	C_3v
318	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
319	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
320	B₂H₆	Diborane	¹A_g	D_2h
321	B₂H₆⁺	Diborane cation
322	Al₂H₆	dialane	¹A_G	D_2h
323	Ga₂H₆	digallane	¹A_G	D_2h
324	LiC	Lithium Carbide	⁴Σ	C_∞v
325	BeC	Beryllium Carbide	³Σ^-	C_∞v
326	BeC	Beryllium Carbide
327	CaC	Calcium monocarbide
328	BC	boron monocarbide	⁴Σ^-	C_∞v
329	BC	boron monocarbide	²Π	C_∞v
330	BC^-	boron monocarbide anion	³Π_u	C_∞v
331	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
332	BC⁺	boron monocarbide cation	³Σ	C_∞v
333	BC⁺	boron monocarbide cation	¹Σ	C_∞v
334	AlC	Aluminum carbide	⁴Σ	C_∞v
335	BSi	Boron silicide	⁴Σ	C_∞v
336	BSi	Boron silicide	²Σ	C_∞v
337	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
338	C₂	Carbon diatomic	³Π_u	D_∞h
339	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
340	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
341	C₂⁺	carbon diatomic cation	²Π	D_∞h
342	SiC	silicon monocarbide	³Σ	C_∞v
343	SiC	silicon monocarbide	¹Σ	C_∞v
344	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
345	SiC⁺	silicon monocarbide cation	²Π	C_∞v
346	Si₂	Silicon diatomic	³Σ_g	D_∞h
347	Si₂	Silicon diatomic	¹Σ_g	D_∞h
348	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
349	Si₂⁺	silcon diatomic cation	²Π	D_∞h
350	GeC	Germanium monocarbide	¹Σ	C_∞v
351	SiGe	Silicon Germanium
352	Ge₂	Germanium diatomic	³Σ_g	D_∞h
353	C₂H	Ethynyl radical	²Σ	C_∞v
354	C₂H^-	Ethynyl anion	¹Σ	C_∞v
355	C₂H⁺	Ethynyl cation	³Π	C_∞v
356	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
357	C₂H₂	Acetylene	¹Σ_g	D_∞h
358	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
359	C₂H₂⁺	acetylene cation
360	CCH₂	vinylidene	¹A₁	C_2v
361	CCH₂	vinylidene	³B₂	C_2v
362	H₂CC^-	vinylidene anion
363	HCCH^-	acetylene anion
364	Si₂H₂	disilyne
365	Si₂H₂	disilyne
366	Si₂H₂	disilyne
367	Si₂H₂	disilyne
368	CH₃Li	methyl lithium	¹A₁	C_3v
369	CH₂BH	methyleneborane	¹A₁	C_2v
370	C₂H₃	vinyl	²A^'	C_s
371	C₂H₃^-	vinyl anion	¹A^'	C_s
372	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
373	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
374	C₂H₄	Ethylene	¹A_g	D_2h
375	C₂H₄^-	Ethylene anion	²B_2g	D_2h
376	C₂H₄^-	Ethylene anion	²A_g	C_2h
377	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
378	C₂H₄⁺	Ethylene cation	²B₃	D₂
379	CH₃CH	methylmethylene	³A^"	C_s
380	CH₂SiH₂	silaethylene	¹A₁	C_2v
381	Si₂H₄	Disilene
382	Si₂H₄	Disilene
383	Si₂H₄	Disilene
384	CH₃BH₂	methylborane	¹A^'	C_s
385	C₂H₅	Ethyl radical	²A^'	C_s
386	C₂H₅^-	Ethyl anion	¹A^'	C_s
387	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
388	C₂H₆	Ethane	¹A_1g	D_3d
389	C₂H₆	Ethane	¹A₁^'	D_3h
390	C₂H₆⁺	ethane cation	²B_g	C_2h
391	C₂H₆⁺	ethane cation	²A_g	C_i
392	CH₃SiH₃	methyl silane	¹A₁	C₃
393	Si₂H₆	disilane	¹E_u	D_3d
394	GeH₃CH₃	methyl germane	¹A₁	C_3v
395	C₂H₇⁺	Ethane, protonated	¹A	C₂
396	LiN	Lithium Nitride	³Σ	C_∞v
397	LiN	Lithium Nitride	¹Σ	C_∞v
398	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
399	LiP	Lithium monophosphide
400	LiP	Lithium monophosphide
401	BeN	Beryllium mononitride	⁴Σ	C_∞v
402	BeN	Beryllium mononitride	²Π	C_∞v
403	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
404	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
405	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
406	MgN	Magnesium Nitride
407	MgN	Magnesium Nitride
408	BN^-	boron nitride anion	²Σ	C_∞v
409	AlN^-	aluminum mononitride anion	²Σ	C_∞v
410	AlN⁺	aluminum mononitride cation	²Π	C_∞v
411	BP	Boron monophosphide	³Π	C_∞v
412	BP	Boron monophosphide	¹Σ	C_∞v
413	AlP	Aluminum monophosphide	³Σ	C_∞v
414	AlP	Aluminum monophosphide	³Π	C_∞v
415	AlP	Aluminum monophosphide	¹Σ	C_∞v
416	GaN	Gallium mononitride	³Π	C_∞v
417	GaN	Gallium mononitride	¹Σ	C_∞v
418	GaP	Gallium monophosphide	³Σ	C_∞v
419	GaP	Gallium monophosphide	¹Σ	C_∞v
420	GaAs	Gallium arsenide	³Π
421	GaAs	Gallium arsenide	¹Σ
422	BN	boron nitride	³Π	C_∞v
423	BN	boron nitride	¹Σ	C_∞v
424	BN⁺	boron nitride cation	²Π	C_∞v
425	AlN	Aluminum nitride	³Π_i	C_∞v
426	AlN	Aluminum nitride	¹Σ	C_∞v
427	CN	Cyano radical	²Σ	C_∞v
428	CN^-	cyanide anion	¹Σ	C_∞v
429	CN⁺	Cyano cation	¹Σ	C_∞v
430	CP	Carbon monophosphide	²Σ	C_∞v
431	CP^-	carbon monophosphide anion	¹Σ	C_∞v
432	CP⁺	carbon monophosphide cation	³Σ	C_∞v
433	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
434	SiN	Silicon nitride	²Σ	C_∞v
435	SiN^-	silicon mononitride anion	¹Σ	C_∞v
436	SiN⁺	silicon mononitride cation	³Π	C_∞v
437	SiP	Silicon monophosphide	²Π	C_∞v
438	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
439	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
440	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
441	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
442	N₂	Nitrogen diatomic
443	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
444	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
445	PN	Phosphorus mononitride	¹Σ	C_∞v
446	PN^-	phosphorus nitride anion	²Π	C_∞v
447	PN⁺	phosphorus nitride cation	²Π	C_∞v
448	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
449	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
450	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
451	AsN	Arsenic mononitride	¹Σ	C_∞v
452	AsP	Arsenic monophosphide	¹Σ	C_∞v
453	As₂	Arsenic diatomic	¹Σ_g	D_∞h
454	HNB	hydrogen nitrogen boron	²Σ	C_∞v
455	HNC	hydrogen isocyanide	¹Σ	C_∞v
456	HCN	Hydrogen cyanide	¹Σ	C_∞v
457	HCN^-	Hydrogen cyanide anion	²A^'	C_s
458	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
459	HNC⁺	hydrogen isocyanide cation
460	HCP	Phosphaethyne	¹Σ	C_∞v
461	HCP⁺	Phosphaethyne cation
462	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
463	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
464	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
465	LiNH₂	lithium amide
466	HBNH	Boranimine	¹Σ	C_∞v
467	CNH₂	Aminomethylidyne radical	²B₂	C_2v
468	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
469	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
470	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
471	HCNH	methyleneazane	²A^'	CS cis
472	HCNH	methyleneazane	²A^'	CS trans
473	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
474	H₂NN	Isodiazene
475	N₂H₂	(E)-diazene	¹A_g	C_2h
476	N₂H₂	(Z)-Diazene	¹A₁	C_2v
477	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
478	CH₂NH	Methanimine	¹A^'	C_s
479	CH₂NH⁺	Methanimine cation
480	CHNH₂	aminomethylene
481	CHNH₂⁺	Aminocarbene cation
482	CH₂PH	Phosphaethene	¹A^'	C_s
483	BH₂NH₂	Boranamine
484	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
485	N₂H₄	Hydrazine	¹A	C₂
486	N₂H₄⁺	hydrazine cation	²A_G	C_2h
487	P₂H₄	Diphosphine	¹A	C₂
488	CH₃NH₂	methyl amine	¹A^'	C_s
489	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
490	CH₃PH₂	Methyl phosphine	¹A^'	C_s
491	SiH₃NH₂	Silane, amino
492	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
493	BH₃PH₃	borane phosphine
494	BH₃NH₃	borane ammonia	¹A₁	C_3v
495	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
496	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
497	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
498	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
499	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
500	N₂H₇⁺	ammonia ammonium dimer
501	LiO	lithium oxide	²Σ	C_∞v
502	LiO^-	lithium oxide anion	¹Σ	C_∞v
503	LiO^-	lithium oxide anion	³Σ	C_∞v
504	LiO⁺	lithium oxide cation	³Σ	C_∞v
505	LiO⁺	lithium oxide cation	¹Σ	C_∞v
506	LiS	Lithium monosulfide	²Π	C_∞v
507	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
508	NaO	sodium monoxide	²Σ	C_∞v
509	NaO^-	sodium oxide anion	¹Σ	C_∞v
510	NaO⁺	sodium oxide cation	³Σ	C_∞v
511	NaS	Sodium sulfide	²Π	C_∞v
512	CuO	Copper Monoxide	²Π	C_∞v
513	LiSe	Lithium monoselenide
514	BeO	beryllium oxide	¹Σ	C_∞v
515	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
516	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
517	BeS	beryllium sulfide	¹Σ	C_∞v
518	MgO	magnesium oxide	¹Σ⁺	C_∞v
519	MgO^-	magnesium oxide anion	²Σ	C_∞v
520	MgO⁺	magnesium oxide cation	²Π	C_∞v
521	CaO	Calcium monoxide	¹Σ	C_∞v
522	MgS	magnesium sulfide	¹Σ	C_∞v
523	MgS^-	magnesium sulfide anion	²Σ	C_∞v
524	MgS⁺	magnesium sulfide cation	²Π	C_∞v
525	CaS	Calcium sulfide	¹Σ	C_∞v
526	ZnO	zinc monoxide	¹Σ	C_∞v
527	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
528	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
529	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
530	BO	boron monoxide	²Σ	C_∞v
531	BO^-	boron monoxide anion	¹Σ	C_∞v
532	AlO	Aluminum monoxide	²Σ	C_∞v
533	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
534	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
535	BS	boron sulfide	²Σ	C_∞v
536	BS^-	boron monosulfide anion	¹Σ	C_∞v
537	BS⁺	boron monosulfide cation	¹Σ	C_∞v
538	AlS	Aluminum sulfide	²Σ	C_∞v
539	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
540	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
541	ScO	Scandium monoxide	²Σ	C_∞v
542	GaO	Gallium monoxide	²Σ	C_∞v
543	GaS	Gallium monosulfide
544	BO⁺	boron monoxide cation	¹Σ	C_∞v
545	CO	Carbon monoxide	¹Σ	C_∞v
546	CO	Carbon monoxide	³Π	C_∞v
547	CO^-	carbon monoxide anion	²Π	C_∞v
548	CO⁺	carbon monoxide cation	²Σ	C_∞v
549	CS	carbon monosulfide	¹Σ	C_∞v
550	CS^-	carbon monosulfide anion	²Π	C_∞v
551	CS⁺	carbon monosulfide cation	²Σ	C_∞v
552	SiO	Silicon monoxide	¹Σ	C_∞v
553	SiO^-	silicon monoxide anion	²Π	C_∞v
554	SiO⁺	silicon monoxide cation	²Σ	C_∞v
555	SiS	silicon monosulfide	¹Σ	C_∞v
556	SiS^-	silicon monosulfide anion	²Π	C_∞v
557	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
558	TiO	Titanium monoxide	³Δ	C_∞v
559	CSe	Carbon monoselenide	¹Σ	C_∞v
560	CSe^-	Carbon monoselenide anion	²Π	C_∞v
561	GeO	Germanium monoxide	¹Σ	C_∞v
562	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
563	GeS	Germanium monosulfide	¹Σ	C_∞v
564	SiSe	Silicon Monoselenide
565	SiSe⁺	Silicon Monoselenide cation
566	GeSe	Germanium monoselenide
567	NO	Nitric oxide	²Π	C_∞v
568	NO^-	nitric oxide anion	³Σ	C_∞v
569	NO^-	nitric oxide anion	¹Δ	C_∞v
570	NO⁺	nitric oxide cation	¹Σ	C_∞v
571	NS	Mononitrogen monosulfide	²Π	C_∞v
572	NS^-	nitrogen sulfide anion	³Σ	C_∞v
573	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
574	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
575	PO	Phosphorus monoxide	²Π	C_∞v
576	PO^-	phosphorus monoxide anion	³Σ	C_∞v
577	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
578	PS	phosphorus sulfide	²Σ	C_∞v
579	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
580	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
581	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
582	VO	Vanadium monoxide	⁴Σ^-
583	AsO	Arsenic monoxide	²Π	C_∞v
584	NSe	Nitrogen monoselenide	²Π	C_∞v
585	AsS	Arsenic monosulfide	²Π	C_∞v
586	PSe	Phosphorus monoselenide	²Π	C_∞v
587	AsSe	Arsenic monoselenide	²Π	C_∞v
588	O₂	Oxygen diatomic	³Σ_g	D_∞h
589	O₂	Oxygen diatomic	¹Δ_g	D_∞h
590	O₂^-	oxygen diatomic anion	²Π	D_∞h
591	O₂^--	dioxygen dianion
592	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
593	SO	Sulfur monoxide	³Σ	C_∞v
594	SO	Sulfur monoxide	¹Σ	C_∞v
595	SO^-	sulfur monoxide anion	²Π	C_∞v
596	SO⁺	sulfur monoxide cation	²Π	C_∞v
597	S₂	Sulfur diatomic	³Σ_g	D_∞h
598	S₂	Sulfur diatomic	¹Σ	D_∞h
599	S₂^-	sulfur diatomic anion	²Π	D_∞h
600	S₂⁺	sulfur diatomic cation	²Π	D_∞h
601	SeO	Selenium monoxide	³Σ	C_∞v
602	SeO^-	selenium monoxide anion	²Π	C_∞v
603	SeO⁺	selenium monoxide cation	²Π	C_∞v
604	SeS	Selenium monosulfide	³Σ	C_∞v
605	SeS^-	selenium monosulfide anion	²Π	C_∞v
606	SeS⁺	selenium monosulfide cation	²Π	C_∞v
607	Se₂	Selenium diatomic	³Σ_g	D_∞h
608	LiOH	lithium hydroxide	¹Σ	C_∞v
609	NaOH	sodium hydroxide	¹Σ	C_∞v
610	BeOH	beryllium monohydroxide	²A^'	C_s
611	BeOH	beryllium monohydroxide	²Σ	C_∞v
612	MgOH	magnesium hydroxide	²A^'	C_s
613	HBO	Boron hydride oxide	¹Σ	C_∞v
614	HBS	hydrogen boron sulfide	¹Σ	C_∞v
615	COH	Hydroxymethylidyne
616	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
617	HCO	Formyl radical	²A^'	C_s
618	HCO^-	formyl anion	¹A^'	C_s
619	HCO⁺	Formyl cation	¹Σ	C_∞v
620	HCS^-	Thioformyl anion	¹A^'	C_s
621	HCS^-	Thioformyl anion	³A^"	C_s
622	HCS⁺	Thioformyl cation	¹Σ	C_∞v
623	HNO	Nitrosyl hydride	¹A^'	C_s
624	HNO^-	Nitrosyl hydride anion	²A^"	C_s
625	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
626	NOH	Hydroxyimidogen	³A^"	C_s
627	NOH⁺	O-protonated nitric oxide	²A^'	C_s
628	HNS	Sulfur imide	¹A^'	C_s
629	HNS^-	Sulfur imide anion	²A	C_s
630	HO₂	Hydroperoxy radical	²A^"	C_s
631	HO₂^-	Hydroperoxy anion	¹A^'	C_s
632	HO₂⁺	Hydroperoxy cation	³A^"	C_s
633	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
634	HSO⁺	Sulfur Monoxide, S-protonated
635	HSO⁺	Sulfur Monoxide, S-protonated
636	SOH	Sulfur Hydroxide
637	SOH⁺	Sulfur Monoxide, protonated
638	HS₂	Thiosulfeno radical	²A^"	C_s
639	H₂CO	Formaldehyde	¹A₁	C_2v
640	H₂CO^-	formaldehyde anion	²A^'	C_s
641	H₂CO^-	formaldehyde anion
642	H₂CO⁺	formaldehyde cation	²B₂	C_2v
643	HOCH	hydroxycarbene	¹A^'	CS trans
644	HOCH	hydroxycarbene	¹A^'	CS cis
645	H₂CS	Thioformaldehyde	¹A₁	C_2v
646	H₂CS^-	thioformaldehyde anion
647	H₂CS^-	thioformaldehyde anion
648	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
649	H₂CSe	Selenoformaldehyde
650	H₂NO	nitroxide	²B₁	C_2v
651	H₂O₂	Hydrogen peroxide	¹A	C₂
652	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
653	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
654	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
655	H₂OO	water oxide
656	HOSH	hydrogen thioperoxide
657	H₂S₂	Disulfane	¹A	C₂
658	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
659	H₂Se₂	hydrogen diselenide
660	CH₂OH	Hydroxymethyl radical	²A	C₁
661	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
662	CH₃O	Methoxy radical	²A^'	C₁
663	CH₃O^-	methoxy anion	¹A₁	C_3v
664	CH₃O⁺	Methoxy cation	³A₁	C_3v
665	CH₃S	thiomethoxy	²A^'	C_3v
666	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
667	NH₂OH	hydroxylamine	¹A^'	C_s
668	NH₂OH⁺	Hydroxylamine cation
669	NH₃O	Ammonia Oxide	¹A₁	C_3v
670	H₂POH	Phosphinous acid	¹A₁^'	CS trans
671	H₂POH	Phosphinous acid	¹A₁^'	CS cis
672	H₃PO	Phosphine oxide	¹A₁	C_3v
673	NH₂SH	Thiohydroxylamine
674	NH₂SH	Thiohydroxylamine
675	NH₃S	sulfidoazane
676	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
677	CH₃OH	Methyl alcohol	¹A^'	C_s
678	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
679	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
680	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
681	CH₃OH⁺	Methyl alcohol cation	²A	C₁
682	CH₃SH	Methanethiol	¹A^'	C_s
683	CH₃SH⁺	Methanethiol cation	²A^"	C_s
684	SiH₃OH	silanol
685	CH₃SeH	Methane selenol	¹A^'	C_s
686	NH₂OH₂⁺	protonated hydroxylamine
687	NH₃OH⁺	N-protonated hydroxylamine
688	H₂OH₂O	water dimer	¹A^'	C_s
689	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
690	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
691	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
692	LiF	lithium fluoride	¹Σ	C_∞v
693	LiCl	lithium chloride	¹Σ	C_∞v
694	LiCl^-	lithium chloride anion	²Σ	C_∞v
695	LiCl⁺	lithium chloride cation	²Π	C_∞v
696	NaF	sodium fluoride	¹Σ	C_∞v
697	NaF^-	sodium fluoride anion	²Σ	C_∞v
698	NaF⁺	sodium fluoride cation	²Σ	C_∞v
699	NaCl	Sodium Chloride	¹Σ	C_∞v
700	NaCl^-	sodium chloride anion	²Σ	C_∞v
701	NaCl⁺	sodium chloride cation	²Π	C_∞v
702	CuF	Copper monofluoride	¹Σ	C_∞v
703	LiBr	Lithium Bromide	¹Σ	C_∞v
704	LiBr^-	lithium bromide anion	²Σ	C_∞v
705	LiBr⁺	lithium bromide cation	²Π	C_∞v
706	NaBr	Sodium Bromide	¹Σ	C_∞v
707	LiF^-	lithium fluoride anion	²Σ	C_∞v
708	LiF⁺	lithium fluoride cation	²Π	C_∞v
709	BeF	Beryllium monofluoride	²Σ	C_∞v
710	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
711	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
712	BeCl	beryllium monochloride	²Σ	C_∞v
713	MgF	Magnesium monofluoride	²Σ	C_∞v
714	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
715	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
716	MgCl	magnesium monochloride	²Σ	C_∞v
717	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
718	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
719	CaCl	calcium monochloride	²Σ	C_∞v
720	TiCl	Titanium Monochloride	⁴Σ	C_∞v
721	ZnF	Zinc monofluoride	²Σ	C_∞v
722	CaBr	Calcium monobromide
723	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
724	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
725	BF	Boron monofluoride	¹Σ	C_∞v
726	BF^-	Boron monofluoride anion	²Π	C_∞v
727	BF⁺	Boron monofluoride cation	²Σ	C_∞v
728	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
729	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
730	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
731	BCl	boron monochloride	¹Σ	C_∞v
732	BCl^-	boron monochloride anion	²Π	C_∞v
733	BCl⁺	boron monochloride cation	²Σ	C_∞v
734	AlCl	Aluminum monochloride	¹Σ	C_∞v
735	AlCl^-	aluminum monochloride anion	²Π	C_∞v
736	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
737	ScF	Scandium monofluoride	¹Σ	C_∞v
738	BBr	Boron monobromide	¹Σ	C_∞v
739	GaF	Gallium monofluoride	¹Σ	C_∞v
740	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
741	AlBr	Aluminum monobromide
742	GaCl	Gallium monochloride	¹Σ_G	C_∞v
743	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
744	GaBr	Gallium monobromide
745	CF	Fluoromethylidyne	²Π	C_∞v
746	CF^-	carbon monofluoride anion	³Σ	C_∞v
747	CF^-	carbon monofluoride anion	¹Σ	C_∞v
748	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
749	CCl	carbon monochloride	²Π	C_∞v
750	CCl^-	carbon monochloride anion	³Σ	C_∞v
751	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
752	SiF	silicon monofluoride	²Π	C_∞v
753	SiF^-	silicon monofluoride anion	³Σ	C_∞v
754	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
755	SiCl	Clorosilylidyne	²Π	C_∞v
756	SiCl^-	silicon monochloride anion	³Σ	C_∞v
757	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
758	CBr	Carbon monobromide	²Π	C_∞v
759	GeF	Germanium monofluoride	²Π	C_∞v
760	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
761	GeCl	Germanium monochloride	²Π	C_∞v
762	GeCl⁺	Germanium monochloride cation
763	SiBr	Silicon monobromide	²Π	C_∞v
764	SiBr⁺	Silicon monobromide cation
765	NF	nitrogen fluoride	³Σ	C_∞v
766	NF	nitrogen fluoride	¹Σ	C_∞v
767	NF^-	nitrogen monofluorine anion	²Π	C_∞v
768	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
769	NCl	nitrogen monochloride	³Σ	C_∞v
770	NCl	nitrogen monochloride	¹Σ	C_∞v
771	NCl^-	nitrogen monochloride anion	²Π	C_∞v
772	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
773	PF	phosphorus monofluoride	³Σ	C_∞v
774	PF	phosphorus monofluoride	¹Δ	C_∞v
775	PF^-	phosphorus monofluoride anion	²Π	C_∞v
776	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
777	PCl	phosphorus chloride	³Σ	C_∞v
778	PCl	phosphorus chloride	¹Σ	C_∞v
779	PCl^-	phosphorus monochloride anion	²Π	C_∞v
780	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
781	AsF	Arsenic monofluoride	³Σ	C_∞v
782	AsF	Arsenic monofluoride	¹Δ	C_∞v
783	NBr	nitrogen monobromide	³Σ^-	C_∞v
784	AsCl	Arsenic monochloride	³Σ	C_∞v
785	PBr	Phosphorus monobromide
786	FO	Oxygen monofluoride	²Π	C_∞v
787	FO^-	flourine oxide anion	¹Σ	C_∞v
788	FO⁺	fluorine monoxide cation	³Σ	C_∞v
789	ClO	Monochlorine monoxide	²Π	C_∞v
790	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
791	ClO⁺	chlorine monoxide cation	³Σ	C_∞v
792	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
793	SF	Monosulfur monofluoride	²Π	C_∞v
794	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
795	SF⁺	sulfur monofluoride cation	³Σ	C_∞v
796	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
797	SCl	sulfur monochloride	²Π	C_∞v
798	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
799	SCl⁺	sulfur monochloride cation	³Σ_g	C_∞v
800	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
801	BrO	Bromine monoxide	²Π	C_∞v
802	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
803	BrO⁺	Bromine monoxide cation
804	SeF	Selenium monofluoride	²Π	C_∞v
805	SBr	Sulfur monobromide radical
806	SBr⁺	Sulfur monobromide cation
807	SeCl	Selenium monochloride	²Π	C_∞v
808	SeBr	Selenium monobromide
809	BrCl	Bromine monochloride	¹Σ	C_∞v
810	F₂	Fluorine diatomic	¹Σ_g	D_∞h
811	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
812	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
813	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
814	ClF⁺	clorine monofluoride cation	²Π	C_∞v
815	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
816	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
817	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
818	BrF	Bromine monofluoride	¹Σ	C_∞v
819	BrF^-	bromine fluoride anion	²Σ	C_∞v
820	BrCl^-	bromine chloride anion	²Σ	C_∞v
821	BrCl⁺	bromine chloride cation	²Π	C_∞v
822	Br₂	Bromine diatomic	¹Σ_g	D_∞h
823	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
824	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
825	HCF	Fluoromethylene	¹A^'	C_s
826	HCF	Fluoromethylene	³A^"	C_s
827	HCCl	Chloromethylene	¹A^'	C_s
828	HCCl	Chloromethylene	³A^"	C_s
829	HSiF	fluorosilylene
830	HSiCl	Chlorosilylene
831	HSiBr	monobromosilylene
832	CHBr	bromomethylene	¹A^'	C_s
833	CHBr	bromomethylene	³A^"	C_s
834	HOF	Hypofluorous acid	¹A^'	C_s
835	DOCl	Hypochlorous acid-d	¹A^'	C_s
836	HOCl	hypochlorous acid	¹A^'	C_s
837	HOCl⁺	hypochlorous acid cation
838	HOBr	Hypobromous acid	¹A^'	C_s
839	HOBr⁺	Hypobromous acid cation	²A^"	C_s
840	F₂H⁺	Fluorine, protonated	¹A^'	C_s
841	FHF^-	Hydrogen difluoride anion	¹Σ_g	D_∞h
842	ClFH⁺	Chlorine fluoride, F-protonated
843	FClH⁺	Chlorine fluoride, Cl-protonated
844	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
845	CH₂Br	bromomethyl radical	²A^'	C_s
846	CH₂Br	bromomethyl radical
847	CH₂F	fluoromethyl radical	²A	C_s
848	CH₂F⁺	fluoromethyl cation
849	CH₂Cl⁺	chloromethyl cation
850	CH₂Cl	chloromethyl radical	²A^'	C_s
851	CH₂Cl	chloromethyl radical	²B₁	C_2v
852	NH₂F	monofluoroamine	¹A^'	C_s
853	NH₂Cl	chloramine	¹A^'	C_s
854	H₂F₂	Hydrogen fluoride dimer	¹A_g	C_s
855	CH₃F⁺	methyl fluoride cation
856	CD₃F	methylfluoride-d3	¹A₁	C_3v
857	CH₃F	Methyl fluoride	¹A₁	C_3v
858	CD₃Cl	methyl chloride d3	¹A₁	C_3v
859	CH₃Cl	Methyl chloride	¹A₁	C_3v
860	CH₃Cl⁺	Methyl chloride cation
861	SiH₃F	monofluorosilane	¹A₁	C_3v
862	SiH₃Cl	chlorosilane	¹A₁	C₁
863	CH₃Br	methyl bromide	¹A₁	C_3v
864	GeH₃F	monofluorogermane
865	GeH₃Cl	monochlorogermane
866	SiH₃Br	bromosilane	¹A₁	C_3v
867	NH₃Cl⁺	protonated monochloroammonia
868	CH₃ClH⁺	methyl chloride, protonated
869	NH₄Cl	Ammonium chloride
870	LiNe⁺	Lithium Neon cation
871	Ne₂	Neon diatomic	¹Σ_g	D_∞h
872	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
873	Ar₂	Argon diatomic	¹S_g	D_∞h
874	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
875	Li₃	Lithium trimer	²B₂	C_2v
876	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
877	C₃	carbon trimer	¹Σ_g	D_∞h
878	C₃	carbon trimer	¹A₁	C_2v
879	C₃⁺	carbon trimer cation	²Σ_u	D_∞h
880	SiC₂	Silicon dicarbide
881	C₃H₃	cyclopropenyl radical	²A^'	C_s
882	C₃H₃	Propargyl radical	²B₁	C_s
883	C₃H₃^-	Propargyl anion	¹A^'	C_s
884	C₃H₃⁺	cyclopropenyl cation	¹A₁	D_3h
885	C₃H₃⁺	Propargyl cation	¹A₁	C_2v
886	C₃H₄	cyclopropene	¹A₁	C_2v
887	CH₂CCH₂	allene	¹A₁	D_2d
888	CH₃CCH	propyne	¹A^'	C_3v
889	C₃H₅	Allyl radical	²A₂	C_2v
890	C₃H₅⁺	Allyl cation	¹A₁	C_2v
891	CH₃CHCH	1-propenyl radical	²A^'	C_s
892	C₃H₆	Cyclopropane	¹A₁^'	D_3h
893	CH₂CHCH₃	Propene	¹A^'	C_s
894	C₃H₇	n-Propyl radical	²A^"	C₁
895	C₃H₇⁺	cyclopropane, protonated
896	CH₃CHCH₃	Isopropyl radical	²A	C₂
897	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
898	C₃H₈	Propane	¹A₁	C_2v
899	SiH₂(CH₃)₂	dimethylsilane	¹A₁	C_2v
900	Si₃H₈	trisilane
901	LiCN	lithium cyanide	¹Σ	C*V LiCN
902	LiCN	lithium cyanide	¹A^'	C_s
903	LiCN	lithium cyanide	¹Σ	C*V LiNC
904	NaCN	Sodium Cyanide	¹Σ	C_∞v
905	NaCN	Sodium Cyanide	¹A	C_s
906	NaCN	Sodium Cyanide	¹Σ	C_∞v
907	ZnCN	Zinc monocyanide	²Σ	C_∞v
908	ZnNC	Zinc isocyanide	²Σ	C_∞v
909	AlCN	Aluminum monocyanide
910	AlNC	Aluminum isocyanide
911	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
912	CNN	Diazocarbene
913	NCN	Cyanoimidogen	³Σ_g	D_∞h
914	NCN	Cyanoimidogen	¹Σ_g	D_∞h
915	N₃	azide radical	²Π_g	D_∞h
916	N₃^-	azide anion	¹Σ_G	D_∞h
917	N₃⁺	azide cation	³Σ_g	D_∞h
918	N₃⁺	azide cation	³Σ	C_∞v
919	HCCN	cyanomethylene	³A^"	C_s
920	HCCN	cyanomethylene	³Σ	C_∞v
921	HCCN	cyanomethylene
922	HN₃	hydrogen azide	¹A^'	C_s
923	HN₃⁺	Hydrazoic acid cation
924	HNCNH	diiminomethane	¹A	C₂
925	CH₂N₂	diazirine	¹A₁	C_2v
926	CH₂NN	diazomethane	¹A₁	C_2v
927	NH₂CN	cyanamide	¹A^'	C_s
928	NH₂CN	cyanamide	¹A₁	C_2v
929	HNNNH⁺	1,2-Triazadienium
930	NH₂NN⁺	hydrazoic acid, protonated
931	CH₃CN	Acetonitrile	¹A₁	C_3v
932	CH₃CN^-	acetonitrile anion	²E	C_3v
933	CH₃CN⁺	Acetonitrile cation	²A^"	C_s
934	CH₃NC	methyl isocyanide	¹A₁	C_3v
935	CHNCH₂	2H-Azirine
936	CHNHCH	1H-Azirine
937	H₂CCNH	Ethenimine
938	H₂CNCH	methyleneaminomethylene
939	HCCNH₂	Ethynamine
940	HCNCH₂⁺	2H-Azirine cation
941	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
942	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
943	NH₂CNH⁺	cyanamide, cn protonated
944	NH₃CN⁺	cyanamide, amine protonated
945	CH₂CHNH	vinylazine	²A^"	CS cis
946	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
947	NHCHNH₂	aminomethanimine	¹A	C₁
948	C₂H₅N	Aziridine	¹A^'	C₁
949	CH₂CHNH₂	aminoethene	¹A	C₁
950	CH₂NCH₃	N-methylmethanimine	¹A^'	C_s
951	CH₃CHNH	ethanimine	¹A^'	CS NH up
952	CH₃CHNH	ethanimine	¹A^'	CS NH down
953	NH₂BHNH₂	diaminoborane
954	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
955	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
956	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
957	CH₃CH₂NH₂	Ethylamine	¹A^'	C_s
958	CH₃CH₂NH₂	Ethylamine
959	CH₃NHCH₃	Dimethylamine	¹A^'	C_s
960	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
961	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
962	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
963	Li₂O	dilithium oxide	¹Σ_g	D_∞h
964	Li₂O⁺	dilithium oxide cation	²Π	D_∞h
965	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
966	Li₂S	dilithium sulfide	¹A₁	C_2v
967	Na₂O	disodium monoxide	¹Σ_g	Linear
968	Na₂O	disodium monoxide	¹A₁	C_2v
969	Na₂S	Sodium sulfide
970	Na₂S	Sodium sulfide
971	LiO₂	Lithium dioxide
972	NaO₂	Sodium superoxide
973	CCO	Dicarbon monoxide	³Σ	C_∞v
974	CCO	Dicarbon monoxide	¹Π	C_∞v
975	CNO^-	fulminate	¹Σ	C_∞v
976	NCO	isocyanato radical	²Π	C_∞v
977	NCO^-	cyanate	¹Σ	C_∞v
978	SCN	thiocyanato radical	²Π	C_∞v
979	SCN^-	thiocyanide anion	¹Σ	C_∞v
980	BO₂	Boron dioxide	²A^'	D_∞h
981	BO₂^-	Boron dioxide anion	¹Σ_g	D_∞h
982	BO₂⁺	Boron dioxide cation	³Σ_g	D_∞h
983	BO₂⁺	Boron dioxide cation	¹Π_g	D_∞h
984	N₂O	Nitrous oxide	¹Σ	C_∞v
985	N₂O^-	Nitrous oxide anion	²A^'	C_s
986	N₂O⁺	Nitrous oxide cation	²Π	C_∞v
987	NNS	Nitrogen sulfide	¹Σ	C_∞v
988	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
989	CO₂	Carbon dioxide	¹Σ_g	D_∞h
990	CO₂^-	Carbon dioxide anion	²A₁	C_2v
991	CO₂⁺	Carbon dioxide cation	²Π_g	D_∞h
992	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
993	OCS	Carbonyl sulfide	¹Σ	C_∞v
994	OCS⁺	Carbonyl sulfide cation	²Π	C_∞v
995	SiO₂	silicon dioxide	¹Σ_g	D_∞h
996	CS₂	Carbon disulfide	¹Σ_g	D_∞h
997	CS₂^-	Carbon disulfide anion	²A₁	C_2v
998	CS₂⁺	Carbon disulfide cation	²Π	D_∞h
999	TiO₂	Titanium dioxide	¹A₁	C_2v
1000	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
1001	GeO₂	Germanium dioxide	¹Σ_g	D_∞h
1002	OCSe	Carbonyl selenide	¹Σ	C_∞v
1003	SCSe	Carbon sulfide selenide
1004	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
1005	CSe₂	Carbon diselenide	¹A₁	D_∞h
1006	NO₂	Nitrogen dioxide	²A₁	C_2v
1007	NO₂^-	Nitrogen dioxide anion	¹A₁	C_2v
1008	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
1009	NSO	sulfinyl amidogen
1010	PO₂	Phosphorus dioxide	²A₁	C_2v
1011	PO₂^-	Phosphorus dioxide anion	¹A₁	C_2v
1012	PO₂⁺	Phosphorus dioxide cation	¹Σ_G	D_∞h
1013	SNO	Nitrogen oxide sulfide
1014	AsO₂	Aresenic dioxide	²A₁	C_2v
1015	O₃	Ozone	¹A₁	C_s
1016	O₃^-	Ozone anion	²B₁	C_2v
1017	O₃⁺	Ozone cation	²A₁	C_2v
1018	SO₂	Sulfur dioxide	¹A₁	C_2v
1019	SO₂^-	Sulfur dioxide anion	²B₁	C_2v
1020	SO₂⁺	Sulfur dioxide cation	²A₁	C_2v
1021	SSO	Disulfur monoxide	¹A^'	C_s
1022	S₃	Sulfur trimer	¹A₁	C_2v
1023	S₃	Sulfur trimer
1024	S₃^-	Sulfur trimer anion	²B₁	C_2v
1025	S₃⁺	Sulfur trimer cation	²B₂	C_2v
1026	SeO₂	Selenium dioxide	¹A₁	C_2v
1027	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
1028	HCCO	ketenyl radical	²Π	C_∞v
1029	HCCO	ketenyl radical	²A^"	C_s
1030	HCNO	fulminic acid	¹Σ	C_∞v
1031	HCNO	fulminic acid	¹A^'	C_s
1032	HNCO	Isocyanic acid	¹A^'	C_s
1033	HOCN	cyanic acid	¹A^'	C_s
1034	HNCS	Isothiocyanic acid
1035	HNCS	Isothiocyanic acid
1036	HSCN	thiocyanic acid	¹A^'	C_s
1037	HCO₂^-	formate anion	¹A₁	C_2v
1038	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
1039	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
1040	HCOO	formate neutral radical	²A^'	C_s
1041	HOCO	Hydrocarboxyl radical	¹A^'	cis
1042	HOCO	Hydrocarboxyl radical	¹A^'	trans
1043	HOCO⁺	Hydrocarboxyl cation	¹A^'	C_s
1044	HNO₂	Nitrous acid	¹A^'	C_s
1045	HNO₂⁺	nitrous acid cation	²A^'	C_s
1046	O₃H⁺	protonated ozone	¹A^'	C_s
1047	O₃H⁺	protonated ozone
1048	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
1049	C₂H₂O	Oxirene	¹A₁	C_2v
1050	CH₂CO	Ketene	¹A₁	C_2v
1051	CH₂CO⁺	Ketene cation	²B₁	C_2v
1052	HCCOH	ethynol	¹A^'	C_s
1053	CH₂CS	Thioketene
1054	Be(OH)₂	Beryllium hydroxide
1055	Be(OH)₂	Beryllium hydroxide
1056	Mg(OH)₂	Magnesium dihydroxide	¹A	C₂
1057	Mg(OH)₂	Magnesium dihydroxide	¹Σ_g	D_∞h
1058	NH₂NO	Nitrosamide	¹A	C₁
1059	CH₂O₂	Dioxirane	¹A₁	C_2v
1060	H₂COO	Dioxymethyl radical	²A^'	C_s
1061	H₂COO⁺	dioxymethyl cation	²A^'	C_s
1062	HCOOH	Formic acid	¹A^'	C_s
1063	HCOOH	Formic acid
1064	H₂O₃	Hydrogen trioxide	¹A	C₂
1065	HSSSH	trisulfane	¹A	C₂
1066	HSSSH	trisulfane	¹A^'	C_s
1067	NaOCH₃	Sodium methoxide	¹A₁	C_3v
1068	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
1069	BH₃CO	Borane carbonyl	¹A₁	C_3v
1070	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
1071	CH₂CHO	Vinyloxy radical	²A^"	C_s
1072	CH₂COH⁺	ketene, protonated
1073	CH₃CO	Acetyl radical	²A^'	C_s
1074	CH₃CO⁺	acetyl cation	¹A₁	C_3v
1075	CH₂NOH	formaldoxime	¹A^'	C_s
1076	CH₃NO	nitrosomethane	¹A^'	C_s
1077	CHONH₂	formamide	¹A^'	Planar
1078	CHONH₂	formamide	¹A	Non-Planar
1079	CNOH₃	1,2-oxaziridine	¹A	C₁
1080	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
1081	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
1082	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
1083	CHSNH₂	thioformamide
1084	NHCHSH	Methanimidothioic acid
1085	CH₂OOH	CH2OOH radical	²A	C₁
1086	CH₃OO	methylperoxy radical	²A^"	C_s
1087	CH₃OO^-	methylperoxy anion	¹A^'	C_s
1088	CH₃OO⁺	methylperoxy cation	¹A^'	C_s
1089	C₂H₄O	Ethylene oxide	¹A₁	C_2v
1090	C₂H₄O⁺	ethylene oxide cation
1091	CH₂CHOH	ethenol	¹A^'	C_s
1092	CH₃CHO	Acetaldehyde	¹A^'	C_s
1093	CH₃CHO⁺	acetaldehyde cation
1094	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
1095	C₂H₄S	Thiirane	¹A₁	C_2v
1096	CH₂CHSH	Ethenethiol
1097	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
1098	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
1099	NH₂CHOH⁺	Formamide, O-protonated
1100	CH₂(OH)₂	methanediol	¹A	C₂
1101	CH₃OOH	Methyl peroxide	¹A	C₁
1102	CH₃SSH	Hydrogen methyl disulfide
1103	HSCH₂SH	Methanedithiol
1104	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
1105	CH₂CH₂OH	2-hydroxy ethyl radical	²A^'	C_s
1106	CH₂CH₂OH	2-hydroxy ethyl radical	²A	C₁
1107	CH₃CH₂O	Ethoxy radical	²A^'	C_s
1108	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
1109	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
1110	CH₃OCH₂	methoxymethyl radical	²A	C₁
1111	NH₂CH₂OH	aminomethanol
1112	CH₃CH₂OH	Ethanol	¹A^'	C_s
1113	CH₃CH₂OH	Ethanol
1114	CH₃OCH₃	Dimethyl ether	¹A₁	C_2v
1115	CH₃CH₂SH	ethanethiol	¹A^'	C_s
1116	CH₃CH₂SH	ethanethiol	¹A	C₁
1117	CH₃SCH₃	Dimethyl sulfide	¹A₁	C_2v
1118	CH₃SCH₃⁺	dimethyl sulfide cation
1119	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
1120	H₂OCH₃OH	water methanol dimer	¹A	C₁
1121	CuF₂	Copper difluoride	²Π_g	D_∞h
1122	CNF	iso cyanogen fluoride	¹Σ	C_∞v
1123	FCN	Cyanogen fluoride	¹Σ	C_∞v
1124	ClCN	chlorocyanogen	¹Σ	C_∞v
1125	BrCN	Cyanogen bromide	¹Σ	C_∞v
1126	FBO	Boron monofluoride monoxide
1127	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
1128	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
1129	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
1130	MgCl₂	Magnesium dichloride	¹Σ_g	C_2v
1131	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
1132	BeBr₂	Beryllium bromide
1133	CaBr₂	Calcium dibromide
1134	FCO	Carbonyl fluoride	²A^'	C_s
1135	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
1136	ClCO	carbonyl monochloride	²A^'	C_s
1137	BF₂	Boron difluoride radical	²A₁	C_2v
1138	FNO	Nitrosyl fluoride	¹A^'	C_s
1139	ClNO	Nitrosyl chloride	¹A^'	C_s
1140	FNS	Thionitrosyl fluoride	¹A^'	C_s
1141	FSN	Thiazyl fluoride	¹A^'	C_s
1142	OPCl	Phosphorus oxychloride
1143	BrNO	Nitrosyl bromide	¹A^'	C_s
1144	CF₂	Difluoromethylene	¹A₁	D_∞h
1145	CF₂	Difluoromethylene	³B₁	C_2v
1146	CF₂^-	Difluoromethylene anion	²B₁	C_2v
1147	CF₂⁺	Difluoromethylene cation	²A₁	C_2v
1148	CFCl	chlorofluoromethylene	¹A^'	C_s
1149	SiF₂	Silicon difluoride	¹A₁	C_2v
1150	SiF₂	Silicon difluoride	³B₁	C_2v
1151	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
1152	CCl₂	dichloromethylene	¹A₁	C_2v
1153	CCl₂^-	dichloromethylene anion	²B₁	C_2v
1154	CCl₂⁺	dichloromethylene cation	²A₁	C_2v
1155	SiCl₂	Dichlorosilylene	¹A₁	C_2v
1156	GeF₂	Germanium difluoride	¹A₁	C_2v
1157	GeCl₂	Germanium dichloride	¹A₁	C_2v
1158	CBr₂	dibromomethylene	¹A₁	C_2v
1159	CBr₂	dibromomethylene	³B₁	C_2v
1160	FOO	Dioxygen monofluoride radical	²A^"	C_s
1161	FOO⁺	Fluorine dioxide cation
1162	ClOO	chloroperoxy radical	²A^"	C_s
1163	ClOO⁺	chloroperoxy cation	¹A^'	C_s
1164	OClO	Chlorine dioxide	²B₁	D_∞h
1165	OClO^-	Chlorine dioxide anion	¹A^'	C_s
1166	OClO⁺	Chlorine dioxide cation	¹A₁	C_2v
1167	ClSO	Sulfur chloride oxide	²A^"	C_s
1168	ClS₂	Sulfur chloride	²A^"	C_s
1169	BrOO	Bromine dioxide
1170	OBrO	Bromine dioxide radical	²B₁	C_2v
1171	NF₂	Difluoroamino radical	²B₁	C_2v
1172	NF₂⁺	Difluoroamino cation	¹A₁	C_2v
1173	PF₂	Phosphorus difluoride
1174	PF₂⁺	Phosphorus difluoride cation
1175	FClO	chlorosyl fluoride	¹A^'	C_s
1176	F₂O	Difluorine monoxide	¹A₁	C_2v
1177	ClOF	Chlorine hypofluorite	¹A^'	C_s
1178	SF₂	sulfur difluoride	¹A₁	C_2v
1179	SF₂^-	sulfur difluoride anion	²A^'	C_s
1180	SF₂^-	sulfur difluoride anion	²Π	D_∞h
1181	SF₂⁺	sulfur difluoride cation	²B₁	C_2v
1182	Cl₂O	Dichlorine monoxide	¹A₁	C_2v
1183	SCl₂	Sulfur dichloride	¹A₁	C_2v
1184	SeF₂	Selenium difluoride
1185	BrOCl	Bromine hypochlorite	¹A^'	C_s
1186	SeCl₂	Selenium Dichloride
1187	SBr₂	Sulfur dibromide
1188	SeBr₂	Selenium dibromide
1189	F₃^-	trifluoride anion	¹Σ_g	D_∞h
1190	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
1191	Br₃^-	tribromide anion
1192	SFCl	Sulfur chloride fluoride
1193	HCCF	Fluoroacetylene	¹Σ	C_∞v
1194	HCCF⁺	fluoroacetylene cation	²Π	C_∞v
1195	HCCCl	Chloroacetylene	¹Σ	C_∞v
1196	HCCBr	bromoacetylene	¹Σ	C_∞v
1197	HFCO	formyl fluoride	¹A^'	C_s
1198	HFCO⁺	formyl fluoride cation	²A^'	C_s
1199	COHCl	Formyl chloride	¹A^'	C_s
1200	COHBr	Formyl bromide	¹A^'	C_s
1201	BHF₂	Difluoroborane	¹A₁	C_2v
1202	BHCl₂	Borane, dichloro-	¹A₁	C_2v
1203	CHCl₂	dichloromethyl radical	²B₁	C_2v
1204	CHCl₂	dichloromethyl radical	²A^'	C_s
1205	CHF₂	difluoromethyl radical	²A	C_s
1206	CHF₂⁺	difluoromethyl cation
1207	CHFCl	Chlorofluoromethyl radical
1208	CHFCl⁺	Chlorofluoromethyl cation
1209	CHCl₂⁺	dichloromethyl cation
1210	CHBr₂	dibromomethyl radical
1211	HOClO	Chlorous acid	¹A	C₁
1212	NHF₂	difluoramine
1213	NHCl₂	dichloroamine
1214	CH₂F₂	Methane, difluoro-	¹A₁	C_2v
1215	CH₂FCl	fluorochloromethane	¹A^'	C_s
1216	SiH₂F₂	difluorosilane
1217	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
1218	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
1219	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
1220	CH₂Br₂	dibromomethane	¹A₁	C_2v
1221	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
1222	CH₂CHF	Ethene, fluoro-	¹A^'	C_s
1223	C₂H₃Cl	Ethene, chloro-	¹A^'	C_s
1224	C₂H₃Br	vinyl bromide	¹A^'	C_s
1225	CH₂FOH	fluoromethanol
1226	CH₃OCl	methyl hypochlorite	¹A^'	C_s
1227	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
1228	CHClCH₃	1-chloroethyl radical	²A	C₁
1229	C₂H₅F	fluoroethane	¹A^'	C_s
1230	CH₃CH₂Cl	Ethyl chloride	¹A^'	C_s
1231	C₂H₅Br	Ethyl bromide	¹A^'	C_s
1232	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
1233	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
1234	C₄	Carbon tetramer	³Σ_g	D_∞h
1235	C₄	Carbon tetramer
1236	C₄⁺	Carbon tetramer cation	²Π_g	D_∞h
1237	C₄H₂	Diacetylene	¹Σ_g	D_∞h
1238	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
1239	C₂H₃CCH	1-Buten-3-yne	¹A^'	C₁
1240	C₄H₄	cyclobutadiene	¹A_g	D_2h
1241	C₄H₄	Tetrahedrane
1242	H₂CCCCH₂	Butatriene	¹A_g	D_2h
1243	C₄H₆	1-Methylcyclopropene	¹A	C₁
1244	C₄H₆	Cyclobutene	¹A₁	C_2v
1245	C₄H₆	Methylenecyclopropane	¹A₁	C_2v
1246	CH₂CCHCH₃	1,2-Butadiene	¹A^'	C₁
1247	CH₂CHCHCH₂	1,3-Butadiene	¹A_g	C_2h
1248	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
1249	CH₃CCCH₃	2-Butyne	¹A₁^'	D_3h
1250	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
1251	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
1252	C₄H₈	methylcyclopropane	¹A^'	C_s
1253	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	¹A₁	C_2v
1254	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
1255	CH₃CHCHCH₃	2-Butene, (E)-	¹A_g	C_2h
1256	CH₃CHCHCH₃	2-Butene, (Z)-	¹A₁	C_2v
1257	C(CH₃)₃	Tert-butyl radical	²A^"	C_3v
1258	CH₂CH(CH₃)₂	Isobutyl radical	²A^'	C₁
1259	CH₃CHCH₂CH₃	2-Butyl radical	¹A	C₁
1260	CH₃CH(CH₃)CH₃	Isobutane	¹A₁	C_3v
1261	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
1262	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
1263	Li₃N	trilithium nitride	¹A^'	D_3h
1264	Li₃N	trilithium nitride	¹A₁	C_3v
1265	C₂N₂	Cyanogen	¹Σ_g	D_∞h
1266	P₄	Phosphorus tetramer	¹A₁	T_d
1267	As₄	Arsenic tetramer	¹A₁	T_d
1268	HCCCN	Cyanoacetylene	¹Σ	C_∞v
1269	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
1270	H₂CNCN	cyanamide, methylene
1271	HNCCNH	Ethenediimine
1272	C₃H₃N	acrylonitrile	¹A^'	C_s
1273	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
1274	CH₃N₃	methyl azide	¹A^'	C_s
1275	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
1276	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
1277	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
1278	C₂H₅CN	ethyl cyanide	¹A^'	C_s
1279	CH₅N₃	Guanidine	¹A	C₁
1280	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
1281	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
1282	H₂NCHCHNH₂	diaminoethylene
1283	CH₆N₃⁺	guanidinium	¹A₁^'	D_3h
1284	CH₆N₃⁺	guanidinium	¹A₁	D₃
1285	C₃H₇N	Cyclopropylamine	¹A^'	C₁
1286	CH₇N₃	triaminomethane
1287	C₄H₈	cyclobutane	¹A₁	D_2d
1288	C₂H₈N₂	Ethylenediamine	¹A_g	C_2h
1289	CH₃NHNHCH₃	dimethyl hydrazine	¹A	C₂
1290	CH₃CH(NH₂)CH₃	2-Propanamine	¹A^'	C_s
1291	N(CH₃)₃	Trimethylamine	¹A₁	C_3v
1292	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
1293	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
1294	N(SiH₃)₃	trisilylamine
1295	As(CH₃)₃	trimethyl arsine	¹A₁	C_3v
1296	(CH₃)₃NH⁺	protonated trimethyl amine
1297	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
1298	Na₂O₂	disodium dioxide
1299	C₃O	Tricarbon monoxide	¹Σ	C_∞v
1300	B₂O₂	Diboron dioxide	¹Σ_g	D_∞h
1301	ONNO	NO dimer	¹A_g	trans C2H
1302	ONNO	NO dimer	¹A₁	cis C2V
1303	S₂N₂	Disulfur dinitride	¹A_G	D_2h
1304	CO₃^--	carbonate	¹A₁^'	D_3h
1305	CS₃^--	Carbonotrithioate
1306	NO₃	Nitrogen trioxide	²A₁^'	all bonds equal
1307	NO₃^-	nitrate anion	¹A₁^'	D_3h
1308	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
1309	NO₃⁺	nitrogen trioxide cation	¹A₁^'	D_3h
1310	SO₃	Sulfur trioxide	¹A₁^'	D_3h
1311	SO₃^-	Sulfur trioxide anion	²A₁	pyramidal
1312	SO₃^-	Sulfur trioxide anion	²A₂^"	planar
1313	SO₃^--	Sulfate dianion
1314	SO₃⁺	Sulfur trioxide cation	²A₂^'	D_3h
1315	SeO₃	selenium trioxide	¹A₁^'	D_3h
1316	S₄	Sulfur tetramer
1317	S₄	Sulfur tetramer
1318	S₄	Sulfur tetramer
1319	HCO₃^-	bicarbonate anion
1320	HNO₃	Nitric acid	¹A^'	C_s
1321	HSO₃	Hydroxysulfonyl radical	²A	C₁
1322	NH₂NO₂	nitramide	¹A^'	C_s
1323	C₃H₂O	Propadienal
1324	C₃H₂O	Propadienal
1325	C₂H₂O₂	Ethanedial	¹A_g	C_2h
1326	H₂CO₃	Carbonic acid	¹A₁	C_2v
1327	H₂NO₃⁺	Nitric Acid, Protonated	¹A₁	C_2v
1328	H₂SO₃	Sulfurous acid	¹A^'	C_s
1329	CH₃NCO	methylisocyante
1330	HOCH₂CN	cyanomethanol
1331	HOCH₂CN	cyanomethanol
1332	CH₃COO^-	acetate anion	¹A^'	eclipsed
1333	CH₃NO₂	Methane, nitro-	¹A^'	C_s
1334	CH₃ONO	Methyl nitrite	¹A^'	C₁
1335	CH₃ONO	Methyl nitrite
1336	NH₂COOH	Carbamic acid	¹A^'	C_s
1337	NH₂COOH	Carbamic acid	¹A	C₁
1338	H₃BO₃	Boric acid	¹A^'	C_3h
1339	H₃CO₃⁺	carbonic acid, protonated	¹A^'	C_3h
1340	C₃H₄O	2-Propyn-1-ol	¹A^'	C_s
1341	C₃H₄O	allenol	¹A^'	C_s
1342	C₃H₄O	Cyclopropanone	¹A₁	C_2v
1343	C₃H₄O	Methylketene	¹A^'	C_s
1344	CH₂CHCHO	Acrolein	¹A^'	C_s
1345	CH₂CHCHO	Acrolein
1346	NH₂CONH₂	Urea	¹A	C₂
1347	NH₂CONH₂	Urea	¹A^'	C_s
1348	NH₂CONH₂	Urea	¹A₁	C_2v
1349	NH₂CSNH₂	Thiourea	¹A	C₂
1350	C₂H₄O₂	1,3-dioxetane	¹A_g	D_2h
1351	CH₃COOH	Acetic acid	¹A^'	C_s
1352	CH₃OCHO	methyl formate	¹A^'	C_s
1353	CHOCH₂OH	hydroxy acetaldehyde	¹A^'	CS H in
1354	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
1355	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
1356	CH₃COCH₂	Acetonyl radical	²A^"	C_s
1357	CH₂C(OH)NH₂	1-amino vinyl alchohol
1358	CH₃C(OH)=NH	Ethaninidic acid
1359	CH₃CHNOH	Acetaldoxime	¹A^'	CS trans
1360	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
1361	CH₃CONH₂	Acetamide	¹A^'	C₁
1362	HCONHCH₃	N-methylformamide	¹A^'	CS cis
1363	HCONHCH₃	N-methylformamide	¹A^'	CS trans
1364	CH₃CSNH₂	Ethanethioamide
1365	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
1366	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
1367	C₂H₅OO	ethylperoxy radical	²A^'	C_s
1368	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
1369	C₃H₅OH	Cyclopropanol	¹A	C₁
1370	C₃H₆O	2-Propen-1-ol	¹A	C₁
1371	C₃H₆O	Acetone enol	¹A^'	C_s
1372	C₃H₆O	Oxetane	¹A₁	C_2v
1373	C₃H₆O	Oxetane	¹A^'	C_s
1374	C₃H₆O	Propylene oxide	¹A	C₁
1375	CH₃CH₂CHO	Propanal	¹A^'	C_s
1376	CH₃COCH₃	Acetone	¹A₁	C_2v
1377	CH₃COCH₃^-	acetone anion	²A^'	C_s
1378	C₃H₆S	Thietane	¹A^'	C_s
1379	C₃H₆S	Thiirane, methyl-	¹A	C₁
1380	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
1381	C₂H₆O₂	1,2-Ethanediol	¹A_g	C_2h
1382	CH₃OOCH₃	dimethylperoxide	¹A_g	C_2h
1383	CH₃SOCH₃	Dimethyl sulfoxide	¹A^'	C_s
1384	CH₂SHCH₂SH	1,2-Ethanedithiol	¹A_g	C_2h
1385	CH₃SSCH₃	Disulfide, dimethyl	¹A	C₂
1386	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
1387	C₃H₇OH	1-Propanol	¹A^'	C_s
1388	C₃H₇OH	1-Propanol
1389	CH₃CHOHCH₃	Isopropyl alcohol	¹A	C₁
1390	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
1391	C₃H₇SH	1-Propanethiol	¹A^'	C_s
1392	CH₃CHSHCH₃	2-Propanethiol	¹A^'	C_s
1393	CH₃SCH₂CH₃	Ethane, (methylthio)-	¹A^'	C_s
1394	Li₂F₂	Lithium fluoride dimer
1395	Na₂Cl₂	Disodium dichloride	¹A_g	C_2h
1396	C₂F₂	difluoroacetylene	¹Σ_g	D_∞h
1397	C₂Cl₂	dichloroacetylene	¹Σ_g	C_2h
1398	C₂Cl₂⁺	dichloroacetylene cation	²Π_U	D_∞h
1399	FNO₂	Nitryl fluoride	¹A₁	C_2v
1400	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
1401	ClNO₂	Nitryl chloride	¹A₁	C_2v
1402	ClONO	chlorine nitrite	¹A^'	CS cis
1403	ClONO	chlorine nitrite
1404	BrONO	Bromine nitrite	¹A^'	CS trans
1405	N₂F₂	(Z)-Difluorodiazene	¹A₁	C_2v
1406	N₂F₂	Dinitrogen difluoride, (E)-	¹A_g	C_2h
1407	CF₂O	Carbonic difluoride	¹A₁	C_2v
1408	CF₂O⁺	Carbonic difluoride cation
1409	COFCl	Carbonic chloride fluoride	¹A^'	C_s
1410	CCl₂O	Phosgene	¹A₁	C_2v
1411	Cl₂CS	Thiophosgene	¹A₁	C_2v
1412	COBr₂	Carbonic dibromide	¹A₁	C_2v
1413	BF₃	Borane, trifluoro-	¹A^'	D_3h
1414	BF₃^-	Borane, trifluoro- anion	²A₁	C_3v
1415	BF₃⁺	boron trifluoride cation	²B₂	C_2v
1416	BF₃⁺	boron trifluoride cation
1417	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
1418	BClF₂	Chlorodifluoroborane
1419	AlF₂Cl	Aluminum chloride difluoride	¹A₁	C_2v
1420	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
1421	AlFCl₂	Aluminum dichloride fluoride	¹A₁	C_2v
1422	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
1423	BCl₃⁺	Boron Trichloride cation
1424	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
1425	AlCl₃	Aluminum trichloride	¹A₁^'	D_3h
1426	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
1427	BBr₃	Boron tribromide	¹A₁^'	D_3h
1428	ClO₃^-	chlorate anion	¹A₁	C_3v
1429	CF₃	Trifluoromethyl radical	²A₁	C_3v
1430	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
1431	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
1432	CF₂Cl	difluorochloromethyl radical
1433	SiF₃	Silicon trifluoride radical	²A₁	C_3v
1434	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
1435	CFCl₂	dichlorofluoromethyl radical
1436	CCl₃	Trichloromethyl radical	²A₁	C₃
1437	CCl₃⁺	Trichloromethyl cation	¹A₁^'	D_3h
1438	SiCl₃	trichlorosilyl radical	²A₁	C_3v
1439	SiCl₃⁺	trichlorosilyl cation	¹A₁^'	D_3h
1440	CBr₃	tribromomethyl radical
1441	FOOF	Perfluoroperoxide	¹A	C₂
1442	ClO₂F	Chloryl fluoride	¹A^'	C_s
1443	F₂SO	Thionyl Fluoride	¹A^'	C_s
1444	ClOOCl	Dichlorine dioxide	¹A	C₂
1445	FSSF	Difluorodisulfane	¹A	C₂
1446	S₂F₂	Thio-thionyl fluoride	¹A^'	C_s
1447	SOCl₂	thionyl chloride	¹A^'	C_s
1448	SSCl₂	Thiothionyl chloride
1449	SeOCl₂	selenium oxychloride	¹A^'	C_s
1450	NF₃	Nitrogen trifluoride	¹A₁	C_3v
1451	NF₃^-	Nitrogen trifluoride anion	²A₁	C_3v
1452	NF₃^-	Nitrogen trifluoride anion	²A	C_s
1453	NF₃⁺	Nitrogen trifluoride cation	²A₁	C_3v
1454	PF₃	Phosphorus trifluoride	¹A₁	C_3v
1455	NCl₃	nitrogen trichloride	¹A₁	C_3v
1456	AsF₃	Arsenic trifluoride	¹A₁	C_3v
1457	PCl₃	Phosphorus trichloride	¹A₁	C_3v
1458	AsCl₃	Arsenous trichloride	¹A₁	C_3v
1459	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
1460	PBr₃	Phosphorus tribromide	¹A₁	C_3v
1461	ClSSCl	Disulfur dichloride	¹A	C₂
1462	SF₃	Sulfur trifluoride	²A^'	C_s
1463	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
1464	ClF₃	Chlorine trifluoride	¹A₁	C_2v
1465	BrF₃	Bromine trifluoride	¹A₁	C_2v
1466	HClO₃	Chloric Acid	¹A^'	C_s
1467	HClO₃	Chloric Acid	¹A	C₁
1468	CHF₃	Methane, trifluoro-	¹A₁	C_3v
1469	CHF₂Cl	difluorochloromethane	¹A^'	C_s
1470	SiHF₃	trifluorosilane
1471	CHFCl₂	fluorodichloromethane	¹A^'	C_s
1472	CDCl₃	trichloromethane-d	¹A₁	C_3v
1473	CHCl₃	Chloroform	¹A₁	C_3v
1474	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
1475	SiHCl₃	Trichlorosilane	¹A₁	C_3v
1476	CHFClBr	fluorochlorobromomethane	¹A	C₁
1477	CHBrCl₂	Methane, bromodichloro-	¹A^'	C_s
1478	CHBr₂F	dibromofluoromethane
1479	CHClBr₂	Methane, dibromochloro-	¹A^'	C_s
1480	CHBr₃	bromoform	¹A₁	C_3v
1481	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
1482	AsF₃H⁺	Arsenic trifluoride, protonated
1483	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	¹A₁	C_2v
1484	CH₂CF₂	Ethene, 1,1-difluoro-	¹A₁	C_2v
1485	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
1486	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
1487	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
1488	CH₂CCl₂	Ethene, 1,1-dichloro-	¹A₁	C_2v
1489	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	¹A_g	C_2h
1490	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	¹A₁	C_2v
1491	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
1492	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
1493	CH₂FCHO	Fluoroacetaldehyde
1494	CH₂FCHO	Fluoroacetaldehyde
1495	CH₃COF	Acetyl fluoride	¹A^'	NULL
1496	CH₂ClCHO	chloroacetaldehyde	¹A	C1 bisecting, trans
1497	CH₂ClCHO	chloroacetaldehyde	¹A^'	CS eclipsed, cis
1498	CH₃COCl	Acetyl Chloride	¹A^'	C_s
1499	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
1500	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
1501	CH₃CHF₂	Ethane, 1,1-difluoro-	¹A^'	C_s
1502	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
1503	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
1504	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	¹A	C₁
1505	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A_g	C_2h
1506	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
1507	CH₃CHCl₂	Ethane, 1,1-dichloro-	¹A^'	C_s
1508	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1509	CH₂BrCH₂Cl	1-bromo-2-chloroethane
1510	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A_g	C_2h
1511	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	¹A	C₂
1512	CH₂CHCH₂F	Allyl Fluoride
1513	CH₂CHCH₂F	Allyl Fluoride
1514	CH₃CHCHF	trans-1-Fluoro-1-propene
1515	C₃H₅Cl	1-Propene, 3-chloro-	¹A	C₁
1516	C₃H₅Cl	1-chloro-1-propene(E)	¹A^'	C_s
1517	C₃H₅Cl	1-chloro-1-propene(Z)	¹A^'	C_s
1518	CH₂FCH₂OH	2-fluoroethanol
1519	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
1520	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
1521	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
1522	CH₂FCH₂CH₃	1-Fluoropropane
1523	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
1524	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A^'	anti
1525	CH₂ClCH₂CH₃	Propane, 1-chloro-	¹A	gauche
1526	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
1527	CH₃CH₂CH₂Br	n-propyl bromide	¹A^'	C_s
1528	CH₃CHBrCH₃	i-propyl bromide	¹A^'	C_s
1529	B₅H₉	pentaborane9
1530	C₅H₄	pentatetraene
1531	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
1532	C₅H₅^-	cylopentadienyl anion	¹A₁^'	D_5h
1533	C₅H₆	1,3-Cyclopentadiene	¹A₁	C_2v
1534	C₅H₆	1-Buten-3-yne, 2-methyl-	¹A^'	C_s
1535	C₅H₆	3-Penten-1-yne, (E)-	¹A^'	C_s
1536	C₅H₆	3-Penten-1-yne, (Z)-	¹A^'	C_s
1537	C₅H₆	Bicyclo[2.1.0]pent-2-ene	¹A^'	C_s
1538	C₅H₆	Cyclopropylacetylene	¹A^'	C₁
1539	C₅H₆	Propellane	¹A₁	D_3h
1540	C₅H₇	cyclopentenyl radical	²A₂	C_2v
1541	C₅H₈	1,2-Butadiene, 3-methyl-	¹A₁	C_2v
1542	C₅H₈	1,3-Butadiene, 2-methyl-	¹A^'	C_s
1543	C₅H₈	1,3-Pentadiene, (E)-	¹A^'	C₁
1544	C₅H₈	1,3-Pentadiene, (Z)-	¹A^'	C_s
1545	C₅H₈	1,4-Pentadiene	¹A	C₂
1546	C₅H₈	1-pentyne	¹A^'	C_s
1547	C₅H₈	Bicyclo[1.1.1]pentane
1548	C₅H₈	Cyclobutane, methylene-	¹A^'	C_s
1549	C₅H₈	Cyclopentene	¹A^'	C_s
1550	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
1551	C₅H₁₀	2-Pentene, (Z)-	¹A	C₁
1552	C₅H₁₀	Cyclopentane	¹A	C₁
1553	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	¹A₁	C₁
1554	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1555	CH₂CHCH₂CH₂CH₃	1-pentene	¹A	C₁
1556	C₅H₁₂	Butane, 2-methyl-	¹A	C₁
1557	C₅H₁₂	Pentane	¹A₁	C_2v
1558	C₅H₁₂	Propane, 2,2-dimethyl-	¹A₁	T_d
1559	Si(CH₃)₄	tetramethylsilane	¹A₁	T_d
1560	N₂O₃	Dinitrogen trioxide	¹A^'	C_s
1561	C₃H₂N₂	Malononitrile	¹A₁	C_s
1562	CH₂N₄	1H-Tetrazole	¹A^'	C_s
1563	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
1564	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
1565	C₄H₄N	pyrrolide radical	²A₂	C_2v
1566	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
1567	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
1568	C₃H₄N₂	1H-Pyrazole	¹A^'	C_s
1569	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
1570	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
1571	C₄H₅N	(E)-2-Butenenitrile	¹A^'	C_s
1572	C₄H₅N	(Z)-2-Butenenitrile	¹A^'	C_s
1573	C₄H₅N	Cyclopropanecarbonitrile	¹A^'	C_s
1574	C₄H₅N	Pyrrole	¹A₁	C_2v
1575	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
1576	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
1577	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
1578	C₃H₆N₂	3-Aminopropionitrile	¹A^'	C_s
1579	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
1580	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
1581	C₅H₈	Bicyclo[2.1.0]pentane	¹A^'	C_s
1582	C₅H₈	Spiropentane	¹A₁	D_2d
1583	C₄H₉N	Cyclobutylamine	¹A^'	C_s
1584	C₄H₉N	Pyrrolidine	¹A^'	C_s
1585	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	¹A	C₁
1586	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
1587	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
1588	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
1589	C₃O₂⁺	Carbon suboxide cation	²Π_U	D_∞h
1590	B₂O₃	diboron trioxide
1591	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
1592	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
1593	ONONO	Nitrosyl nitrite	¹A₁	C_2v
1594	PO₄^---	phosphate	¹A₁	T_d
1595	SO₄^--	sulfate	¹A₁	T_d
1596	HOONO₂	peroxy nitric acid	¹A	C₁
1597	HSO₄^-	bisulfate anion	¹A^'	C_s
1598	C₃H₂O₂	Propiolic acid	¹A^'	C_s
1599	CHOCOOH	oxo acetic acid	¹A^'	C_s
1600	CHOOCHO	diformyl ether
1601	H₂SO₄	Sulfuric acid	¹A	C₁
1602	H₂SeO₄	Selenic acid	¹A	C₂
1603	C₃H₃NO	Isoxazole	¹A^'	C_s
1604	C₃H₃NO	Oxazole	¹A^'	C_s
1605	C₃H₃NS	Thiazole
1606	CH₃NO₃	Methyl nitrate	¹A^'	C_s
1607	H₃PO₄	Phosphoric Acid	¹A	C₃
1608	C₄H₄O	Furan	¹A₁	C₂
1609	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
1610	C₄H₄S	Thiophene	¹A₁	C_2v
1611	C₄H₄Se	selenophene
1612	C₃H₄O₂	β–Propiolactone	¹A^'	C_s
1613	C₃H₄O₂	2-Propenoic acid	¹A^'	C_s
1614	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
1615	C₃H₄O₂	propanedial	¹A	C₁
1616	C₃H₄O₂	propenalol	¹A^'	C_s
1617	HOCHCCHOH	allenediol	¹A	C₂
1618	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
1619	HOCH₂COOH	Hydroxyacetic acid	¹A	C_s
1620	CH₂CHCONH₂	Acrylamide	¹A	C_s
1621	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
1622	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
1623	H₂NCH₂COOH	Glycine	¹A^'	C_s
1624	CH₃SO₂NH₂	methanesulfonamide	¹A^'	C_s
1625	C₄H₆O	cis-2-butenal	¹A	C_s
1626	C₄H₆O	Cyclobutanone	¹A₁	C_2v
1627	C₄H₆O	Furan, 2,3-dihydro-	¹A	C₁
1628	C₄H₆O	Furan, 2,5-dihydro-	¹A₁	C_s
1629	CH₂CHOCHCH₂	Vinyl ether	¹A₁	C_2v
1630	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
1631	CHOCHCHCH₃	2-Butenal	¹A^'	C_s
1632	C₄H₆S	Thiophene, 2,3-dihydro-	¹A	C₁
1633	C₄H₆S	Thiophene, 2,5-dihydro-	¹A₁	C_2v
1634	CH₂CHSCHCH₂	Divinyl sulfide	¹A	C_2v
1635	CH₂CHSCHCH₂	Divinyl sulfide
1636	C₃H₆O₂	1,3-Dioxolane	¹A	C₁
1637	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
1638	CH₃COOCH₃	methyl acetate	¹A^'	C_s
1639	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
1640	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
1641	C₃H₇NO	dimethylformamide	¹A^'	C_s
1642	C₃H₇NO	Propanamide	¹A^'	C₁
1643	C₂H₃OC₂H₅	Ethene, ethoxy-	¹A	C₁
1644	C₄H₈O	Cyclobutanol	¹A^'	C₁
1645	CH₃COCH₂CH₃	2-Butanone	¹A^'	C_s
1646	CH₃COCH₂CH₃	2-Butanone	¹A	C₁
1647	CHOCH₂CH₂CH₃	Butanal	¹A^'	C_s
1648	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
1649	C₃H₈O₂	Hydroperoxide, 1-methylethyl	¹A	C₁
1650	C₃H₈O₂	Methane, dimethoxy-	¹A	C₂
1651	C₃H₈S₂	1,3-Propanedithiol	¹A₁	C₁
1652	C₄H₁₀O	1-Butanol	¹A^'	C_s
1653	C₄H₁₀O	1-Propanol, 2-methyl-	¹A	C₁
1654	C₄H₁₀O	2-Butanol, (.+/-.)-	¹A	C₁
1655	C₄H₁₀O	Ethanol, 1,1-dimethyl-	¹A	C₁
1656	C₄H₁₀O	Ethoxy ethane	¹A₁	C_2v
1657	C₄H₁₀O	Methyl propyl ether	¹A	C₁
1658	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
1659	C₂H₅SC₂H₅	Diethyl sulfide	¹A₁	C_2v
1660	C₄H₉SH	1-Butanethiol
1661	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	¹A	C₁
1662	CH₃CH(SH)CH₂CH₃	2-Butanethiol	¹A	C₁
1663	FNO₃	Fluorine nitrate	¹A^'	C_s
1664	ClONO₂	Chlorine nitrate	¹A^'	C_s
1665	BrONO₂	Bromine nitrate	¹A^'	C_s
1666	ClO₄^-	perchlorate anion	¹A₁	T_d
1667	BF₄^-	tetrafluoroboron anion	¹A₁	T_d
1668	ClFO₃	Perchloryl fluoride	¹A₁	C_s
1669	SO₂F₂	Sulfuryl fluoride	¹A₁	C_2v
1670	SO₂Cl₂	Sulfuryl chloride	¹A₁	C_2v
1671	F₃NO	Nitrogen trifluoride oxide	¹A₁	C_3v
1672	F₃PO	Phosphoryl fluoride	¹A₁	C_3v
1673	Cl₃PO	Phosphoryl chloride	¹A₁	C_3v
1674	CF₄	Carbon tetrafluoride	¹A₁	T_d
1675	CF₃Cl	Methane, chlorotrifluoro-	¹A₁	C_3v
1676	SiF₄	Silicon tetrafluoride	¹A₁	T_d
1677	CF₂Cl₂	difluorodichloromethane	¹A₁	C_2v
1678	TiF₄	Titanium tetrafluoride	¹A₁	T_d
1679	CFCl₃	Trichloromonofluoromethane	¹A₁	C_3v
1680	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
1681	GeF₄	Germanium tetrafluoride	¹A₁	T_d
1682	CCl₄	Carbon tetrachloride	¹A₁	T_d
1683	CBrClF₂	Methane, bromochlorodifluoro-	¹A^'	C_s
1684	SiCl₄	Silane, tetrachloro-	¹A₁	T_d
1685	CBrCl₂F	bromodichlorofluoromethane
1686	CBrCl₃	Methane, bromotrichloro-	¹A₁	C_3v
1687	CBr₂F₂	Methane, dibromodifluoro-	¹A^'	C_2v
1688	GeCl₄	Germanium Tetrachloride	¹A₁	T_d
1689	CBr₂ClF	dibromochlorofluoromethane
1690	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
1691	CFBr₃	fluorotribromomethane	¹A₁	C_3v
1692	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
1693	CBr₄	Carbon tetrabromide	¹A₁	T_d
1694	SiBr₄	Silicon tetrabromide	¹A₁	T_d
1695	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
1696	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
1697	SeF₄	Selenium tetrafluoride
1698	SCl₄	Sulfur tetrachloride
1699	C₂HF₃	Trifluoroethylene	¹A^'	C_s
1700	C₂HF₃⁺	Trifluoroethylene cation	²A^"	C_s
1701	CHClCCl₂	Trichloroethylene	¹A^'	C_s
1702	HClO₄	perchloric acid	¹A	C_s
1703	HSO₃F	Fluorosulfonic acid	¹A	C₁
1704	CF₃OH	trifluoromethanol	¹A^'	C_s
1705	CH₂ClCCCl	1,3-dichloropropyne
1706	CHCl₂CCH	3,3-dichloropropyne
1707	CHCl₂CHO	dichloroacetaldehyde	¹A	C₁
1708	CHCl₂CHO	dichloroacetaldehyde
1709	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
1710	CH₃CF₃	Ethane, 1,1,1-trifluoro-	¹A₁	C_3v
1711	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A^'	C_s
1712	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	¹A^'	C_s
1713	CH₂ClCHCl₂	1,1,2-trichloroethane	¹A	C₁
1714	CH₂ClCHCl₂	1,1,2-trichloroethane
1715	CH₃CCl₃	Ethane, 1,1,1-trichloro-	¹A₁	C_3v
1716	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
1717	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
1718	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
1719	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-
1720	C₃H₅ClO	Oxirane, (chloromethyl)-	¹A	C₁
1721	CH₂FCH₂CH₂F	1,3-difluoropropane
1722	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	¹A₁	C_2v
1723	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	¹A^'	C_s
1724	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	¹A	C₁
1725	CH₂CHCHClCH₃	1-Butene, 3-chloro-	¹A	C₁
1726	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
1727	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
1728	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	¹A^'	C_s
1729	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	¹A^'	C_s
1730	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	¹A	C₁
1731	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	¹A^'	C_s
1732	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	¹A^'	C_s
1733	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	¹A₁	C_3v
1734	CH₃CHClCH₂CH₃	Butane, 2-chloro-	¹A	C₁
1735	C₂H₂N₂O	Furazan
1736	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
1737	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
1738	C₆H₂	hexatriyne	¹Σ_g	D_∞h
1739	C₆H₄	Benzyne	¹A₁	C_2v
1740	C₆H₅	phenyl	²A₁	C_2v
1741	C₆H₅^-	phenyl anion	¹A₁	C_2v
1742	C₆H₆	Prismane
1743	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
1744	C₆H₆	2,4-Hexadiyne	¹A₁^'	D_3h
1745	C₆H₆	Benzene	¹A_1g	D_6h
1746	C₆H₆	Benzvalene	¹A₁	C_2v
1747	C₆H₆	Dewar Benzene
1748	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
1749	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1750	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1751	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1752	C₆H₈	(Z)-hexa-1,3,5-triene	¹A₁	C_2v
1753	C₆H₈	(Z)-hexa-2,3,4-triene	¹A₁	C_2v
1754	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	¹A_g	D_2h
1755	C₆H₈	Bicyclo[3.1.0]hex-2-ene	¹A	C₁
1756	C₆H₁₀	1,3-Hexadiene, (E)-	¹A^'	C_s
1757	C₆H₁₀	1,3-Hexadiene, (Z)-	¹A^'	C_s
1758	C₆H₁₀	1,4-Hexadiene, (E)-	¹A	C₁
1759	C₆H₁₀	1,4-Hexadiene, (Z)-	¹A	C₁
1760	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1761	C₆H₁₀	1-Hexyne	¹A^'	C_s
1762	C₆H₁₀	2,4-Hexadiene, (E,E)-	¹A_g	C_2h
1763	C₆H₁₀	2,4-Hexadiene, (E,Z)-	¹A^'	C_s
1764	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1765	C₆H₁₀	cyclohexene	¹A	C₂
1766	C₆H₁₀	Cyclopentene, 3-methyl-	¹A	C₁
1767	C₆H₁₀	Cyclopentene, 4-methyl-	¹A	C₁
1768	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	¹A^'	C_s
1769	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	¹A^'	C_s
1770	C₆H₁₂	(Z)-hex-2-ene	¹A	C₁
1771	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1772	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1773	C₆H₁₂	Cyclohexane	¹A	twist boat
1774	C₆H₁₂	hex-1-ene	¹A^'	C_s
1775	C₆H₁₄	Butane, 2,2-dimethyl-	¹A^'	C₁
1776	C₆H₁₄	Butane, 2,3-dimethyl-	¹A_g	C_2h
1777	C₆H₁₄	Hexane	¹A_g	C_2h
1778	C₄N₂	2-Butynedinitrile	¹Σ_g	D_∞h
1779	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1780	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1781	C₂H₂N₄	sym-tetrazine	¹A_g	D_2h
1782	C₃H₃N₃	1,3,5-Triazine	¹A₁^'	D_3h
1783	CH₃N₅	5-Aminotetrazole	¹A	C₁
1784	C₄H₄N₂	1,3-Diazine	¹A₁	C_2v
1785	C₄H₄N₂	Pyrazine	¹A_g	D_2h
1786	C₄H₄N₂	Pyridazine	¹A₁	C_2v
1787	C₄H₄N₂	Succinonitrile	¹A_g	C_2h
1788	C₂H₄N₄	1H-Tetrazole, 1-methyl-	¹A^'	C_s
1789	C₂H₄N₄	1H-Tetrazole, 5-methyl-	¹A^'	C₁
1790	C₂H₄N₄	2H-Tetrazole, 2-methyl-	¹A	C₁
1791	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	¹A^'	C_s
1792	C₅H₅N	Pyridine	¹A₁	C_2v
1793	B₃N₃H₆	borazine	¹A₁^'	D_3h
1794	C₆H₆	Fulvene	¹A₁	C_2v
1795	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1796	C₅H₇N	(E)-2-Pentenenitrile	¹A^'	C_s
1797	C₅H₇N	(E)-3-Pentenenitrile	¹A	C₁
1798	C₅H₇N	(Z)-2-Pentenenitrile	¹A	C₁
1799	C₅H₉N	Butanenitrile, 2-methyl-	¹A	C₁
1800	C₅H₉N	Pentanenitrile	¹A^'	C_s
1801	C₅H₉N	Propanenitrile, 2,2-dimethyl-	¹A₁	C₁
1802	C₆H₁₀	Bicyclo[3.1.0]hexane	¹A^'	C_s
1803	C₅H₁₁N	Piperidine	¹A^'	NH equatorial
1804	C₅H₁₁N	Piperidine	¹A^'	NH axial
1805	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1806	C₂O₄^--	oxalate anion	¹A₁	D_2d
1807	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1808	N₂O₄	Dinitrogen tetroxide	¹A_g	D_2d
1809	C₃H₂O₃	vinylene carbonate
1810	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1811	C₂H₃NO₃	Oxamic acid	¹A^'	H out
1812	C₂H₃NO₃	Oxamic acid	¹A^'	H in
1813	C₂H₄N₂O₂	Oxalamide	¹A_g	C_2h
1814	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1815	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1816	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1817	C₃H₄S₃	1,3-Dithiolane-2-thione	¹A	C₁
1818	C₂H₄O₄	Formic acid dimer	¹A_G	C_2h
1819	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1820	C₅H₆O	2H-Pyran
1821	C₅H₆O	2-methylfuran	¹A^'	C_s
1822	C₅H₆O	3-Methylfuran	¹A^'	C_s
1823	C₅H₆O	Pentadienal
1824	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1825	C₄H₆O₂	2,3-Butanedione	¹A_g	C_2h
1826	C₄H₆O₂	Crotonic Acid	¹A^'	C_s
1827	C₄H₆OS	Dihydro-2-(3H)-thiophenone	¹A	C₁
1828	C₄H₆OS	Dihydro-3-(2H)-thiophenone	¹A	C₁
1829	C₄H₆OS	Vinyl sulfoxide
1830	CH₆N₄S	Carbonothioic dihydrazide	¹A	C₂
1831	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1832	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1833	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	¹A₁	C₁
1834	C₂H₆O₃S	Sulfurous acid, dimethyl ester	¹A^'	C₁
1835	C₄H₇NO	2-Pyrrolidinone	¹A	C₁
1836	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1837	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	¹A^'	C₁
1838	C₃H₇ONO	Propyl nitrite	¹A^'	C_s
1839	C₃H₇ONO	Propyl nitrite	¹A	C₁
1840	CH₃CH(NH₂)COOH	Alanine	¹A	C₁
1841	CH₃NHCH₂COOH	Sarcosine	¹A	C₁
1842	NH₂CH₂CH₂COOH	β–alanine	¹A	C₁
1843	C₅H₈O	2H-Pyran, 3,4-dihydro-	¹A	C₁
1844	C₅H₈O	Cyclopentanone	¹A	C₂
1845	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	¹A	C₁
1846	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1847	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1848	C₄H₈O₂	1,3-Dioxane	¹A^'	C_s
1849	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1850	C₅H₁₀O	2H-Pyran, tetrahydro-	¹A^'	C₁
1851	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1852	C₅H₁₀O	2-Pentanone	¹A	C₁
1853	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1854	C₅H₁₀S	2H-Thiopyran, tetrahydro-	¹A^'	C_s
1855	C₅H₁₀S	Cyclopentanethiol	¹A	C₁
1856	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	¹A	C₁
1857	C₄H₁₀O₂	1,3-Butanediol	¹A	C₁
1858	C₄H₁₀O₂	1,4-Butanediol	¹A_g	C_2h
1859	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	¹A_g	C_2h
1860	C₄H₁₀S₂	1,4-Butanedithiol	¹A_g	C_2h
1861	C₄H₁₁NO	Diethylhydroxylamine	¹A^'	C_s
1862	C₅H₁₂O	1-Butanol, 2-methyl-	¹A	C₁
1863	C₅H₁₂O	1-Butanol, 3-methyl-	¹A^'	C_s
1864	C₅H₁₂O	Butane, 1-methoxy-	¹A^'	C_s
1865	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	¹A^'	C₁
1866	C₅H₁₂S	1-Butanethiol, 2-methyl-	¹A	C₁
1867	C₅H₁₂S	1-Pentanethiol	¹A^'	C₁
1868	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	¹A^'	C₁
1869	C₅H₁₂S	2-Butanethiol, 3-methyl-	¹A	C₁
1870	C₄F₂	difluorobutadiyne
1871	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1872	CF₃CN	Acetonitrile, trifluoro-	¹A₁	C_3v
1873	B₂F₄	Diboron tetrafluoride	¹A_G	D_2h
1874	B₂Cl₄	Diboron tetrachloride	¹A₁	D₂
1875	C₂F₄	Tetrafluoroethylene	¹A_g	D_2h
1876	C₂ClF₃	Ethene, chlorotrifluoro-
1877	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1878	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1879	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1880	C₂Cl₄	Tetrachloroethylene	¹A_g	D_2h
1881	C₂Br₄	tetrabromoethene
1882	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1883	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1884	PF₅	Phosphorus pentafluoride	¹A₁^'	D_3h
1885	AsF₅	Arsenic pentafluoride	¹A₁^'	D_3h
1886	PCl₅	Phosphorus pentachloride	¹A₁^'	C_4v
1887	SF₅	Sulfur pentafluoride	²A₁	C_4v
1888	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1889	BrF₅	bromine pentafluoride	¹A₁	C_4v
1890	ClF₅	chlorinepentafluoride	¹A₁	C_4v
1891	CF₃CHO	trifluoroacetaldehyde	¹A^'	C_s
1892	CCl₃CHO	trichloroacetaldehyde	¹A^'	C_s
1893	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1894	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-
1895	CF₃CH₂F	1,1,1,2-tetrafluoroethane	¹A^'	C_s
1896	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1897	CHF₂CHF₂	1,1,2,2-tetrafluoroethane
1898	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	¹A^'	C_s
1899	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1900	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR
1901	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR
1902	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1903	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1904	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1905	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1906	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1907	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1908	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1909	C₄H₈Cl₂	1,4-Dichlorobutane	¹A_g	C_2h
1910	C₄H₈Cl₂	Butane, 1,3-dichloro-	¹A	C₁
1911	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	¹A_g	C_i
1912	C₅H₁₁Cl	Pentane, 1-chloro-	¹A^'	C_s
1913	C₄H₈O₂	Butanoic acid	¹A	C₁
1914	C₆H₅CH₂	benzyl radical	²B₁	C_s
1915	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1916	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1917	C₆H₅CH₃	toluene	¹A^'	C_s
1918	C₇H₈	Norbornadiene	¹A₁	C_2v
1919	C₇H₁₂	Norbornane	¹A₁	C_2v
1920	C₇H₁₄	cycloheptane	¹A	C₂
1921	C₇H₁₆	heptane	¹A₁	C_2v
1922	CH(CN)₃	tricyanomethane
1923	HN=C=C(CN)₂	Dicyanoketenimine
1924	C₆H₅NH₂	aniline	¹A^'	C_s
1925	C₆H₁₃N	2-Methylpiperidine	¹A	C₁
1926	C₆H₁₃N	cyclohexanamine	¹A	C₁
1927	C₆H₁₅N	triethylamine	¹A	C₃
1928	C₄H₂O₃	Maleic Anhydride	¹A₁	C_2v
1929	C₅H₄O₂	4-Cyclopentene-1,3-dione	¹A₁	C_2v
1930	C₅H₄O₂	furfural	¹A^'	OCCO cis
1931	C₅H₄O₂	furfural	¹A^'	OCCO trans
1932	C₆H₅OH	phenol	¹A^'	C_s
1933	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1934	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1935	C₅H₈O₂	Acetylacetone	¹A	C₂
1936	C₇H₁₀	Norbornene
1937	C₆H₁₀O	cyclohexanone	¹A^'	C_s
1938	C₆H₁₂O	Oxepane
1939	C₃H₇OC₃H₇	di-n-propyl ether	¹A₁	C_2v
1940	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1941	F₂CCCF₂	tetrafluoroallene
1942	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1943	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1944	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1945	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1946	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1947	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1948	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1949	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1950	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-
1951	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-
1952	C₆H₅F	Fluorobenzene	¹A₁	C_2v
1953	C₆H₅Cl	chlorobenzene	¹A₁	C_2v
1954	C₆H₅Br	bromobenzene	¹A₁	C_2v
1955	C₈H₆	Calicene	¹A₁	C_2v
1956	C₆H₅CCH	phenylacetylene	¹A₁	C_2v
1957	C₈H₆	benzocyclobutadiene	¹A₁	C_2v
1958	C₈H₆	Pentalene	¹A_g	C_2h
1959	C₆H₅CHCH₂	Styrene	¹A^'	C_s
1960	C₈H₈	cubane	¹A_1G	O_h
1961	C₈H₈	cyclooctatetraene	¹A₁	D_2d
1962	C₆H₅CH₂CH₃	Ethylbenzene	¹A^'	C_s
1963	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1964	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁	D₃
1965	C₈H₁₆	cyclooctane	¹A₁	D_4d
1966	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1967	C₆H₁₂N₂	Triethylenediamine	¹A₁^'	D_3h
1968	C₆H₁₂N₂	Triethylenediamine	¹A₁	D₃
1969	S₄N₄	Tetrasulfur tetranitride
1970	S₈	Octasulfur	¹A₁	D_4d
1971	C₆H₄O₂	parabenzoquinone	¹A_g	D_2h
1972	C₆H₅CHO	benzaldehyde	¹A^'	C_s
1973	C₆H₅OCH₃	Anisole	¹A^'	C_s
1974	C₅H₉NO₂	Proline	¹A	C₁
1975	C₆H₁₂O₂	Methyl pivalate	¹A	C₁
1976	C₆H₁₂O₂	Hexanoic acid	¹A₁	C_s
1977	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1978	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1979	CF₃CF₂Cl	pentafluorochloroethane	¹A^'	C_s
1980	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	¹A_g	C_2h
1981	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	¹A	C₁
1982	C₂F₆	hexafluoroethane	¹A_1g	D_3d
1983	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1984	C₆H₄F₂	orthodifluorobenzene	¹A₁	C_2v
1985	C₆H₄F₂	1,4-difluorobenzene	¹A_g	D_2h
1986	C₆H₄Cl₂	1,2-dichlorobenzene	¹A₁	C_2v
1987	C₆H₄Cl₂	1,3-dichlorobenzene	¹A₁	C_2v
1988	C₆H₄Cl₂	1,4-dichlorobenzene
1989	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1990	C₉H₈	Indene	¹A^'	C_s
1991	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1992	C₉H₁₂	n-propyl benzene	¹A^'	C_s
1993	C₉H₂₀	Nonane	¹A₁	C_2v
1994	C(CN)₄	tetracyanomethane	¹A₁	T_d
1995	C₅H₄N₄	purine	¹A	C_s
1996	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1997	C₆H₅NO₂	Nitrobenzene	¹A₁	C_2v
1998	C₆H₅COOH	benzoic acid	¹A^'	C_s
1999	CH₃COC₆H₅	acetophenone	¹A^'	C_s
2000	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	¹A₁^'	D_3h
2001	C₃F₆	hexafluoropropene
2002	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
2003	C₈H₁₈O	1-Octanol
2004	C₁₀H₈	Azulene	¹A₁	C_2v
2005	C₁₀H₈	naphthalene	¹A_g	D_2h
2006	C₁₀H₁₀	bullvalene
2007	C₁₀H₁₆	adamantane	¹A₁	T_d
2008	C₆N₄	Tetracyanoethylene	¹A_G	D_2h
2009	C₁₀H₂₂	Decane	¹A_G	C_2h
2010	C₄F₆	perfluorobutadiene	¹A_g	C_2h
2011	C₄F₆	perfluorobutadiene	¹A	C₂
2012	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	¹A^'	C_s
2013	C₃F₈	perfluoropropane	¹A₁	C_2v
2014	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)
2015	C₁₂H₈	biphenylene	¹A_g	D_2h
2016	C₁₂H₁₀	Heptalene	¹A	C₂
2017	C₆H₁₂O₆	Inositol	¹A_1G	D_3d
2018	C₆F₆	hexafluorobenzene	¹A_1G	D_6h
2019	S₂F₁₀	disulphur decafluoride
2020	C₁₃H₁₀	Fluorene
2021	C₁₄H₁₀	Anthracene	¹A_g	D_2h
2022	C₁₄H₁₄	Bibenzyl	¹A	C₂
2023	C₁₂H₁₀N₂	azobenzene	¹A_G	C_2h
2024	C₆H₅COC₆H₅	benzophenone	¹A	C₂
2025	C₁₆H₁₀	Pyrene	¹A_g	D_2h
2026	C₁₉H₁₆	Triphenylmethane	¹A	C₃

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	KH	Potassium hydride	kh
11	KH⁺	Potassium hydrogen cation	kh+
12	CuH	Copper monohydride	cuh
13	Ca^-	Calcium atom anion	ca-
14	Ca⁺	Calcium atom cation	ca+
15	Zn	Zinc atom	zn
16	Zn^-	Zinc atom anion	zn-
17	Zn⁺	Zinc atom cation	zn+
18	ZnH	Zinc monohydride	znh
19	ZnH⁺	Zinc, protonated	znh+
20	CaH₂	Calcium Hydride	cah2
21	ZnH₂	Zinc hydride	znh2
22	Ti	Titanium atom	ti
23	Ti^-	Titanium atom anion	ti-
24	Ti⁺	Titanium atom cation	ti+
25	Sn	Tin atom	sn
26	Sn⁺	Tin cation	sn+
27	SiH₄⁺	Silane cation	sih4+
28	SnH₄	Stannane	snh4
29	Sb	Antimony atom	sb
30	SbH	Antimony monohydride	sbh
31	SbH₃	Stibine	sbh3
32	Cr	Chromium atom	cr
33	Te	Tellurium atom	te
34	Te⁺	Tellurium atom cation	te+
35	CrH	Chromium hydride	crh
36	TeH	Telluryl radical	teh
37	H₂Te	Hydrogen Telluride	h2te
38	Mn	Manganese atom	mn
39	I	Iodine atom	iodine
40	I^-	Iodine atom anion	iodine-
41	I⁺	Iodine atom cation	iodine+
42	HI	Hydrogen iodide	hi
43	HI⁺	Hydrogen iodide cation	hi+
44	H₂I⁺	Iodonium	h2i+
45	Fe	Iron atom	fe
46	Xe	Xenon atom	xe
47	XeH⁺	Xenon, protonated	xeh+
48	Co	Cobalt atom	cobalt
49	Ni	Nickel atom	ni
50	LiK	Lithium Potassium	lik
51	NaK	Sodium Potassium	nak
52	NaK⁺	Sodium Potassium diatomic cation	nak+
53	K₂	Potassium diatomic	k2
54	Cu₂	Copper diatomic	cu2
55	ZnCH₂	Zinc methylene	znch2
56	CuCH₃	monomethyl copper	cuch3
57	ZnCH₃	Zinc monomethyl	znch3
58	TiN	Titanium mononitride	tin
59	SbN	Antimony nitride	sbn
60	NNH	Dinitrogen monohydride	nnh
61	KO	Potassium monoxide	ko
62	KO⁺	Potassium monoxide cation	ko+
63	CSe⁺	Carbon monoselenide cation	cse+
64	TeO	Tellurium monoxide	teo
65	Se₂^-	selenium diatomic anion	se2-
66	Se₂⁺	selenium diatomic cation	se2+
67	Te₂	Tellurium diatomic	te2
68	KOH	Potassium hydroxide	koh
69	CaOH	Calcium monohydroxide	caoh
70	HCS	Thioformyl radical	hcs
71	H₂ONH₃	Water Ammonia Dimer	h2onh3
72	KF	Potassium Fluoride	kf
73	KCl	Potassium Chloride	kcl
74	CuCl	Copper monochloride	cucl
75	NaBr^-	sodium bromide anion	nabr-
76	NaBr⁺	sodium bromide cation	nabr+
77	KBr	Potassium Bromide	kbr
78	LiI	Lithium Iodide	lii
79	NaI	Sodium Iodide	nai
80	KI	Potassium Iodide	ki
81	CaF	Calcium monofluoride	caf
82	ZnF^-	Zinc monofluoride anion	znf-
83	ZnF⁺	Zinc monofluoride cation	znf+
84	ZnCl	Zinc monochloride	zncl
85	AlI	Aluminum monoiodide	ali
86	SbF	Antimony monofluoride	sbf
87	SbCl	Antimony monochloride	sbcl
88	IO	Iodine monoxide	io
89	ClF^-	clorine monofluoride anion	clf-
90	BrF⁺	bromine fluoride cation	brf+
91	IF	Iodine monofluoride	if
92	ICl	Iodine monochloride	icl
93	IBr	Iodine monobromide	ibr
94	I₂	Iodine diatomic	i2
95	I₂⁺	Iodine diatomic cation	i2+
96	HOI	Hypoiodous acid	hoi
97	FHF	Hydrogen difluoride	fhf
98	CH₃I	methyl iodide	ch3i
99	SiH₃I	Silyl Iodide	sih3i
100	Zn(CH₃)₂	dimethyl zinc	dmz
101	KCN	Potassium cyanide	kcn
102	CuCN	Copper cyanide	cucn
103	HCNN	diazomethyl radical	hcnn
104	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
105	SCTe	Carbon sulfide Telluride	scte
106	TeO₂	Tellurium Dioxide	teo2
107	CS₂H⁺	Carbon disulfide, protonated	cs2h+
108	HNNO	nitrosoazane	hnno
109	CH₃CO^-	Acetyl anion	ch3co-
110	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
111	H₂OH₂CO	water formaldehyde dimer	h2oh2co
112	CH₃OHH₂O	methanol water dimer	ch3ohh2o
113	ZnF₂	Zinc difluoride	znf2
114	ICN	Cyanogen iodide	icn
115	ZnCl₂	Zinc dichloride	zncl2
116	CaF₂	Calcium difluoride	caf2
117	INO	Nitrosyl iodide	ino
118	BrOBr	Bromine oxide	brobr
119	I₃^-	triiodide	i3-
120	CH₂FI	fluoroiodomethane	ch2fi
121	CH₂ClI	chloroiodomethane	ch2cli
122	CH₂BrI	bromoiodomethane	ch2bri
123	CH₂I₂	Diiodomethane	ch2i2
124	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
125	CH₂CHF⁺	fluoroethene cation	ch2chf+
126	C₂H₃I	Vinyl iodide	c2h3i
127	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
128	C₂H₅I	Ethyl iodide	c2h5i
129	XeF₂	Xenon difluoride	xef2
130	B(CH₃)₃	trimethylborane	bme3
131	Al(CH₃)₃	trimethyl aluminum	tma
132	SiH(CH₃)₃	trimethylsilane	trimsi
133	C₂N₂⁺	Cyanogen cation	c2n2+
134	C₃H₇N	Azetidine	azet
135	Li₂O₂	dilithium dioxide	li2o2
136	K₂O₂	dipotassium dioxide	k2o2
137	CO₃	Carbon trioxide	co3
138	TeO₃	Tellurium trioxide	teo3
139	C₂H₂CO	cyclopropenone	c2h2co
140	HCCCHO	2-propynal	hcccho
141	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
142	H₂CS₃	thiocarbonic acid	h2cs3
143	C₂H₃NO	Nitrosoethylene	c2h3no
144	H₃AlO₃	Aluminum hydroxide	h3alo3
145	NH₂CONH₂⁺	Urea cation	urea+
146	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
147	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
148	HCOOHH₂O	Formic acid water dimer	hcoohh2o
149	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
150	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
151	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
152	Na₂F₂	Sodium Fluoride Dimer	na2f2
153	AlBr₃	Aluminum Bromide	albr3
154	ClO₃	Chlorine trioxide	clo3
155	BrO₃^-	Bromate anion	bro3-
156	CCl₃^-	Trichloromethyl anion	ccl3-
157	SbF₃	Antimony Trifluoride	sbf3
158	SbCl₃	Antimony Trichloride	sbcl3
159	AsBr₃	Arsenic tribromide	asbr3
160	NI₃	Nitrogen triiodide	ni3
161	PI₃	Phosphorus triiodide	pi3
162	IF₃	iodone trifluoride	if3
163	CHF₂I	difluoroiodomethane	chf2i
164	CHFClI	fluorochloroiodomethane	chfcli
165	CHCl₂I	dichloroiodomethane	chcl2i
166	CHI₃	Iodoform	chi3
167	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
168	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
169	CH₂CFCH₃	2-fluoropropene	2fpro
170	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
171	C₅H₇	1,3-pentadienyl radical	pdyl
172	C₅H₈	1,2-Pentadiene	c591957
173	C₅H₈	2,3-Pentadiene	c591968
174	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
175	C₅H₁₀	1-Butene, 2-methyl-	c563462
176	C₅H₁₀	2-Butene, 2-methyl-	c513359
177	C₅H₁₀	2-Pentene, (E)-	c646048
178	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
179	C₂H₃N₃	1H-1,2,4-Triazole	c288880
180	C₄H₅N	2H-pyrrole	pyrrole2
181	C₄H₅N	3H-pyrrole	pyrrole3
182	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
183	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
184	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
185	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
186	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
187	CaCO₃	Calcium Carbonate	caco3
188	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
189	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
190	C₄H₄O	Furan	furan
191	C₄H₄O⁺	Furan cation	furan+
192	C₂H₄O₃	trioxolane124	triox
193	CH₅N₃S	Hydrazinecarbothioamide	c79196
194	C₂H₆N₂O	Urea, methyl-	c598505
195	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
196	C₄H₈O	Furan, tetrahydro-	thf
197	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
198	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
199	C₃H₈O₂	1,3-Propanediol	c504632
200	C₃H₈O₂	Propylene glycol	c57556
201	C₄H₁₀O	Propane, 2-methoxy-	c598538
202	C₄H₁₀O⁺	1-Butanol cation	butanol1+
203	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
204	TiCl₄	Titanium tetrachloride	ticl4
205	CCl₄⁺	Carbon tetrachloride cation	ccl4+
206	CF₃I	trifluoroiodomethane	cf3i
207	CCl₃I	trichloroiodomethane	ccl3i
208	CFClBrI	fluorochlorobromoiodomethane	cfclbri
209	CF₂I₂	difluorodiiodomethane	cf2i2
210	CCl₂I₂	dichlorodiiodomethane	ccl2i2
211	CBr₃I	tribromoiododmethane	cbr3i
212	GeBr₄	Germanium tetrabromide	gebr4
213	CI₄	tetraiodomethane	ci4
214	SiI₄	silicon tetraiodide	sii4
215	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
216	CHClCCHCl	1,3-dichloroallene	chclcchcl
217	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
218	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
219	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
220	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
221	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
222	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
223	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
224	C₄H₉F	1-fluorobutane	butaf1
225	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
226	XeF₄	Xenon tetrafluoride	xef4
227	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
228	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
229	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
230	C₆H₆⁺	Benzene cation	c6h6+
231	C₆H₈	(E)-hexa-1,3,5-triene	c821078
232	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
233	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
234	C₆H₈	3-Methylenecyclopentene	c930267
235	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
236	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
237	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
238	C₆H₁₀	2-Hexyne	c764352
239	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
240	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
241	C₆H₁₂	(E)-2-Hexene	e2hexene
242	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
243	C₆H₁₂	(E)-hex-3-ene	e3hexene
244	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
245	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
246	C₆H₁₂	3-methylenepentane	c760214
247	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
248	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
249	C₆H₁₂	Cyclopentane, methyl-	c96377
250	C₆H₁₂	Ethylcyclobutane	c4806615
251	C₆H₁₄	Pentane, 2-methyl-	penta2
252	C₆H₁₄	Pentane, 3-methyl-	penta3
253	C₅H₅N	E-2,4-pentadienenitrile	bdcn
254	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
255	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
256	C₅H₇N	Cyclobutanecarbonitrile	c4426113
257	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
258	C₅H₁₁N	Cyclopentanamine	cypentam
259	C₄H₁₂N₂	1,2-Butanediamine	c4426486
260	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
261	Li₂CO₃	Lithium Carbonate	li2co3
262	C₄H₄O₂	2(5H)-Furanone	furanone
263	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
264	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
265	C₄H₅NO	3-Methylisoxazole	isox3m
266	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
267	C₄H₅NS	4-Methylthiazole	c693958
268	C₅H₆S	Thiophene, 2-methyl-	c554143
269	C₅H₆S	Thiophene, 3-methyl-	c616444
270	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
271	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
272	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
273	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
274	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
275	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
276	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
277	C₄H₇NO	Methacrylamide	c79390
278	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
279	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
280	NH₂COOC₂H₅	Urethane	urethane
281	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
282	NH₂CONHC₂H₅	Urea, ethyl-	c625525
283	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
284	C₄H₈O₂	1,4-Dioxane	dioxan14
285	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
286	C₄H₈OS	s-Ethyl thioacetate	c625605
287	C₃H₈O₃	1,2,3-Propanetriol	glycerin
288	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
289	C₄H₉NO	Butanamide	c541355
290	C₄H₉NO	Propanamide, 2-methyl-	c563837
291	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
292	C₅H₁₀O	Cyclopentanol	c96413
293	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
294	C₅H₁₀O	Pentanal	pal
295	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
296	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
297	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
298	C₄H₁₀OS	Diethyl sulfoxide	c70291
299	C₅H₁₂O	1-Pentanol	pentanol1
300	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
301	C₅H₁₂O	2-Pentanol	peol2
302	C₅H₁₂O	3-Pentanol	pentan3ol
303	C₅H₁₂O	Propane, 1-ethoxy-	proet
304	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
305	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
306	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
307	C₅H₁₂S	Ethyl propyl sulfide	c4110503
308	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
309	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
310	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
311	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
312	C₂FCl₃	fluorotrichloroethene	c2fcl3
313	SiF₅^-	silicon pentafluoride anion	sif5-
314	SbCl₅	Antimony pentachloride	sbcl5
315	IF₅	pentafluoroiodine	if5
316	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
317	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
318	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
319	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
320	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
321	C₇H₈	cycloheptatriene	cht
322	C₇H₈	Quadricyclane	qucy
323	C₇H₁₆	2-methylhexane	2mhex
324	C₇H₁₆	3-methylhexane	hex3m
325	C₆H₇N	2-Methylpyridine	mp
326	N₂O₅	Dinitrogen pentoxide	n2o5
327	C₆H₅O	phenoxy radical	phenoxy
328	C₅H₅NO	2(1H)-Pyridinone	c72762006
329	C₅H₅NO	2(3H)-Pyridinone	c9000048
330	C₅H₅NO	2(5H)-Pyridinone	c9000037
331	C₅H₅NO	2-Pyridinol	c109104
332	C₅H₅NO	3(2H)-Pyridinone	c9000004
333	C₅H₅NO	3(4H)-Pyridinone	c9000026
334	C₅H₅NO	3(6H)-Pyridinone	c9000015
335	C₅H₅NO	3-Pyridinol	c109002
336	C₅H₅NO	4(1H)-Pryidinone	c9000060
337	C₅H₅NO	4(3H)-Pryidinone	c9000059
338	C₅H₅NO	4-Pyridinol	c626642
339	C₆H₆O	2,4-Cyclohexadienone	c24599573
340	C₆H₅SH	Benzenethiol	phsh
341	C₄H₈O₂S	Sulfolane	sulfolane
342	CH(C₂H₃)₃	trivinyl methane	tvm
343	C₆H₁₂O	hexanal	c6h12o
344	CF₃COCl	trifluoroacetyl chloride	cf3cocl
345	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
346	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
347	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
348	CH₃C₆H₄CH₃	meta-xylene	mxylene
349	CH₃C₆H₄CH₃	paraxylene	pxylene
350	C₈H₁₈	Octane	c8h18
351	C₆H₅CN	phenyl cyanide	phcn
352	C₄O₄^--	squarate dianion	c4o4--
353	C₄H₄N₂O₂	Uracil	uracil
354	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
355	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
356	IF₇	Iodine heptafluoride	if7
357	C₆H₄F₂	metadifluorobenzene	mdfb
358	C₈H₇N	Indole	indole
359	C₆N₄^-	tetracyanoethylene anion	tcne-
360	Fe(CO)₅	Iron pentacarbonyl	ipc
361	Fe(C₅H₅)₂	ferrocene	fecp2
362	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
363	C₁₂H₈	Acenaphthylene	acenaph
364	C₁₂H₁₀	biphenyl	biphenyl
365	C₁₄H₁₀	Phenanthrene	phenanthrene
366	C₁₈H₁₂	Tetracene	tetracene
367	C₂₄H₁₂	Coronene	coronene
368	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