CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP2=FULL /6-31G(2df,p)

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
7	He	Helium atom	¹S	K_h
8	He	Helium atom
9	He^-	Helium atom anion	²S	K_h
10	He⁺	Helium atom cation	²S	K_h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
13	Li	Lithium atom	²S	K_h
14	Li^-	Lithium atom anion	¹S	K_h
15	Li⁺	Lithium atom cation	¹S	K_h
16	Na	Sodium atom	²S	K_h
17	Na^-	Sodium atom anion	¹S	K_h
18	Na⁺	Sodium atom cation	¹S	K_h
19	K	Potassium atom	²S	K_h
20	K^-	Potassium atom anion	¹S	K_h
21	K⁺	Potassium atom cation	¹S	K_h
22	Cu	Copper atom	²S	K_h
23	Cu^-	Copper atom anion	¹S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH	sodium hydride	¹Σ	C_∞v
29	NaH^-	sodium hydride anion	²Σ	C_∞v
30	NaH⁺	sodium hydride cation	²Σ	C_∞v
31	KH	Potassium hydride	¹Σ	C_∞v
32	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
33	CuH	Copper monohydride	¹Σ	C_∞v
34	Be	Beryllium atom	¹S	K_h
35	Be^-	Beryllium atom anion	²P	K_h
36	Be⁺	Beryllium atom cation	²S	K_h
37	Mg	Magnesium atom	¹S	K_h
38	Mg^-	Magnesium atom anion	²P	K_h
39	Mg⁺	Magnesium atom cation	²S	K_h
40	Ca	Calcium atom	¹S	K_h
41	Ca^-	Calcium atom anion	²D	K_h
42	Ca⁺	Calcium atom cation	²S	K_h
43	Zn	Zinc atom	¹S	K_h
44	BeH	beryllium monohydride	²Σ	C_∞v
45	BeH^-	berylium monohydride anion	¹Σ	C_∞v
46	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
47	MgH	magnesium monohydride	²Σ	C_∞v
48	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
49	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
50	CaH	Calcium monohydride	²Σ	C_∞v
51	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
52	TiH	Titanium monohydride	⁴Φ	C_∞v
53	ZnH	Zinc monohydride	²Σ	C_∞v
54	ZnH⁺	Zinc, protonated
55	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
56	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
57	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
58	BeH₂⁺	Beryllium dihydride cation
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	BH⁺	boron monohydride cation	²Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂^-	boron dihydride anion	³B₁	C_2v
86	BH₂^-	boron dihydride anion	¹A₁	C_2v
87	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
88	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
89	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
90	BH₃	boron trihydride	¹A₁^'	D_3h
91	BH₃^-	boron trihydride anion	²A₂^"	D_3h
92	BH₃⁺	boron trihydride cation	²E^'	D_3h
93	BH₃⁺	boron trihydride cation	²B₂	C_2v
94	BH₃⁺	boron trihydride cation		C_2v
95	AlH₃	aluminum trihydride	¹A₁^'	D_3h
96	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
97	AlH₃^-	aluminum trihydride anion		C_3v
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂^-	methylene anion	²B₁	C_2v
132	CH₂⁺	methylene cation	²A₁	C_2v
133	CH₂⁺	methylene cation	²Π	D_∞h
134	SiH₂	silicon dihydride	³B₁	C_2v
135	SiH₂^-	silicon dihydride anion	²B₁	C_2v
136	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
137	GeH₂	germylene	¹A₁	C_2v
138	GeH₂^-	germylene anion	²B₁	C_2v
139	CH₃	Methyl radical	²A₁	D_3h
140	CH₃^-	methyl anion	¹A₁	C_3v
141	CH₃⁺	methyl cation	¹A₁^'	D_3h
142	SiH₃	Silyl radical	²A₁	C_3v
143	SiH₃^-	Silyl anion	¹A₁	C_3v
144	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
145	GeH₃	Germyl radical	²A₁	C_3v
146	GeH₃⁺	germyl cation	¹A₁^'	D_3h
147	CD₄	methane-d4	¹A₁	T_d
148	CH₂D₂	methane-d2	¹A₁	C_2v
149	CH₃D	methane-d	¹A₁	C_3v
150	CH₄	Methane	¹A₁	T_d
151	CH₄^-	Methane anion	²A₁	T_d
152	CH₄^-	Methane anion	²A₁	C_3v
153	CH₄⁺	Methane cation	²B₁	C_2v
154	CH₄⁺	Methane cation	²T₂	T_d
155	CH₄⁺	Methane cation	²B₂	D_2d
156	CHD₃	methane-d3	¹A₁	C_3v
157	SiH₂D₂	silane-d2
158	SiH₄	Silane	¹A₁	T_d
159	GeH₄	Germane	¹A₁	T_d
160	SiH₅⁺	Silane, protonated
161	N	Nitrogen atom	⁴S	K_h
162	N	Nitrogen atom	²D	K_h
163	N^-	Nitrogen atom anion	³S	K_h
164	N⁺	Nitrogen atom cation	³P	K_h
165	P	Phosphorus atom	⁴S	K_h
166	P^-	Phosphorus atom anion	³P	K_h
167	P⁺	Phosphorus atom cation	³P	K_h
168	V	Vanadium atom	⁴F	K_h
169	V⁺	Vanadium atom cation	⁵D	K_h
170	As	Arsenic atomic	⁴S	K_h
171	As^-	Arsenic anion	³P	K_h
172	As⁺	Arsenic cation	³P	K_h
173	NH	Imidogen	¹Σ⁺	C_∞v
174	NH^-	Imidogen anion	²Π	C_∞v
175	NH⁺	imidogen cation	²Π	C_∞v
176	PH	phosphorus monohydride	³Σ^-	C_∞v
177	PH	phosphorus monohydride	¹Δ	C_∞v
178	PH^-	phosphorus monohydride anion	²Π	C_∞v
179	PH⁺	phosphorus monohydride cation	²Π	C_∞v
180	AsH	Arsenic monohydride	³Σ	C_∞v
181	AsH	Arsenic monohydride	¹Σ	C_∞v
182	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
183	NH₂	Amino radical	²B₁	C_2v
184	NH₂^-	amino anion	¹A₁	C_2v
185	NH₂⁺	Amino cation	³B₁	C_2v
186	NH₂⁺	Amino cation	¹A₁	C_2v
187	PH₂^-	Phosphino anion	¹A₁	C_2v
188	PH₂⁺	Phosphino cation	¹A₁	C_2v
189	AsH₂	Arsenic dihydride	²A₁	C_2v
190	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
191	NH₃	Ammonia	¹A₁	C_3v
192	NH₃^-	Ammonia anion	²A₁	C_3v
193	NH₃⁺	ammonia cation	²A₂^"	D_3h
194	PH₃	Phosphine	¹A₁	C_3v
195	PH₃⁺	Phosphine cation	²A₁	C_3v
196	AsH₃	Arsine	¹A₁	C_3v
197	AsH₃⁺	Arsine cation	²A₁	C_3v
198	AsH₄⁺	Arsonium
199	NH₄	Ammonium radical
200	NH₄⁺	ammonium cation	¹A₁	T_d
201	PH₄	Phosphoranyl radical
202	PH₄⁺	phosphonium cation
203	O	Oxygen atom	³S	K_h
204	O^-	Oxygen atom anion	²P	K_h
205	O⁺	Oxygen atom cation	⁴S	K_h
206	S	Sulfur atom	³P	K_h
207	S	Sulfur atom
208	S^-	Sulfur atom anion	²P	K_h
209	S⁺	Sulfur atom cation	⁴S	K_h
210	Se	Selenium atom	³P	K_h
211	Se^-	Selenium atom anion	²P	K_h
212	Se⁺	Selenium atom cation	⁴S	K_h
213	OH	Hydroxyl radical	²Π	C_∞v
214	OH^-	hydroxide anion	¹Σ	C_∞v
215	OH⁺	hydoxyl cation	³Σ	C_∞v
216	OH⁺	hydoxyl cation	¹Σ	C_∞v
217	DS	Mercapto-d	²Π	C_∞v
218	HS	Mercapto radical	²Π	C_∞v
219	HS^-	mercapto anion	¹Σ	C_∞v
220	HS⁺	sulfur monohydride cation	³Σ	C_∞v
221	CrH	Chromium hydride	⁶Σ	C_∞v
222	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
223	HSe	Selenium monohydride	²Π	C_∞v
224	HSe^-	selenium monohydride anion	¹Σ	C_∞v
225	HSe⁺	selenium monohydride cation	³Σ	C_∞v
226	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
227	D₂O	Deuterium oxide	¹A₁	C_2v
228	H₂O	Water	¹A₁	C_2v
229	H₂O^-	water anion	²A₁	C_2v
230	H₂O^-	water anion	²A^'	C_s
231	H₂O⁺	water cation	²B₁	C_2v
232	HDO	Water-d1	¹A₁	C_2v
233	H₂S	Hydrogen sulfide	¹A₁	C_2v
234	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
235	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
236	H₂Se	Hydrogen selenide	¹A₁	C_2v
237	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
238	H₃O⁺	hydronium cation	¹A₁	C_3v
239	H₃S⁺	Sulfonium cation	¹A₁	C_3v
240	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
241	F	Fluorine atom	²P	K_h
242	F^-	Fluorine atom anion	¹S	K_h
243	F⁺	Fluorine atom cation	³S	K_h
244	F⁺	Fluorine atom cation	¹D	K_h
245	Cl	Chlorine atom	²P	K_h
246	Cl^-	Chlorine atom anion	¹S	K_h
247	Cl⁺	Chlorine atom cation	³P	K_h
248	Cl⁺	Chlorine atom cation	¹D	K_h
249	Br	Bromine atom	²P	K_h
250	Br^-	Bromine atom anion	¹S	K_h
251	Br⁺	Bromine atom cation	³P	K_h
252	DF	Hydrofluoric acid-d	¹Σ	C_∞v
253	HF	Hydrogen fluoride	¹Σ	C_∞v
254	HF^-	hydrogen fluoride anion	²Σ	C_∞v
255	HF⁺	hydrogen fluoride cation	²Π	C_∞v
256	HCl	Hydrogen chloride	¹Σ	C_∞v
257	HCl^-	hydrogen chloride anion	²Σ	C_∞v
258	HCl⁺	hydrogen chloride cation	²Π	C_∞v
259	HBr	hydrogen bromide	¹Σ	C_∞v
260	HBr^-	hydrogen bromide anion	²Σ	C_∞v
261	HBr⁺	hydrogen bromide cation	²Π	C_∞v
262	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
263	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
264	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
265	Ne	Neon atom	¹S	K_h
266	Ne	Neon atom
267	Ne^-	Neon atom anion	²S	K_h
268	Ne⁺	Neon atom cation	²P	K_h
269	Ar	Argon atom	¹S	K_h
270	Ar^-	Argon atom anion	²S	K_h
271	Ar⁺	Argon atom cation	²P	K_h
272	Kr	Krypton atom	¹S	K_h
273	Kr⁺	Krypton cation	²P	K_h
274	HeLi⁺	Helium Lithium cation
275	NeH	neon hydrogen	²Σ	C_∞v
276	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
277	ArH⁺	Argon hydride cation	¹Σ	C_∞v
278	KrH⁺	Protonated Krypton	¹Σ	C_∞v
279	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
280	Li₂	Lithium diatomic	¹Σ_g	D_∞v
281	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
282	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
283	NaLi	lithium sodium	¹Σ	C_∞v
284	NaLi^-	lithium sodium anion	²Σ	C_∞v
285	NaLi⁺	lithium sodium cation	²Σ	C_∞v
286	LiK	Lithium Potassium	¹Σ	C_∞v
287	Na₂	Sodium diatomic	¹Σ_g	D_∞h
288	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
289	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
290	NaK	Sodium Potassium	¹Σ	C_∞v
291	NaK⁺	Sodium Potassium diatomic cation		1
292	K₂	Potassium diatomic	¹Σ_g	D_∞h
293	Cu₂	Copper diatomic	¹Σ_g	D_∞h
294	LiBe	Lithium Beryllium	²Σ	C_∞v
295	LiMg	Lithium magnesium	²Σ	C_∞v
296	NaBe	Sodium Beryllium	²Σ	C_∞v
297	NaMg	Sodium Magnesium	²Σ	C_∞v
298	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
299	Be₂	Beryllium diatomic	³Π_g	D_∞h
300	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
301	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
302	BeMg	Beryllium Magnesium	¹Σ	C_∞v
303	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
304	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
305	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
306	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
307	LiB	Lithium boride	³Π	C_∞v
308	LiAl	Lithium Aluminum
309	NaAl	Sodium aluminum	¹Σ	C_∞v
310	BeB	Beryllium monoboride	²Π	C_∞v
311	B₂	Boron diatomic	³Σ_g	D_∞h
312	B₂	Boron diatomic	¹Σ_g	D_∞h
313	B₂	Boron diatomic	⁵Σ_u	D_∞h
314	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
315	B₂⁺	Boron diatomic cation	²Π	D_∞h
316	BAl	Boron Aluminum	³Σ	C_∞v
317	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
318	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
319	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
320	BGa	Boron Gallium	³Σ	C_∞v
321	AlGa	Aluminum Gallium	³Σ	C_∞v
322	AlGa	Aluminum Gallium	¹Σ	C_∞v
323	Ga₂	Gallium diatomic	³P_iu
324	HBBH	Diborane(2)	³Σ_G	D_∞h
325	LiBH₄	Lithium borohydride	¹A₁	C_3v
326	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
327	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
328	B₂H₆	Diborane	¹A_g	D_2h
329	B₂H₆⁺	Diborane cation
330	Al₂H₆	dialane	¹A_G	D_2h
331	Ga₂H₆	digallane	¹A_G	D_2h
332	LiC	Lithium Carbide	⁴Σ	C_∞v
333	BeC	Beryllium Carbide	³Σ^-	C_∞v
334	BeC	Beryllium Carbide
335	CaC	Calcium monocarbide
336	BC	boron monocarbide	⁴Σ^-	C_∞v
337	BC	boron monocarbide	²Π	C_∞v
338	BC^-	boron monocarbide anion	³Π_u	C_∞v
339	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
340	BC⁺	boron monocarbide cation	³Σ	C_∞v
341	BC⁺	boron monocarbide cation	¹Σ	C_∞v
342	AlC	Aluminum carbide	⁴Σ	C_∞v
343	BSi	Boron silicide	⁴Σ	C_∞v
344	BSi	Boron silicide	²Σ	C_∞v
345	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
346	C₂	Carbon diatomic	³Π_u	D_∞h
347	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
348	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
349	C₂⁺	carbon diatomic cation	²Π	D_∞h
350	SiC	silicon monocarbide	³Σ	C_∞v
351	SiC	silicon monocarbide	¹Σ	C_∞v
352	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
353	SiC⁺	silicon monocarbide cation	²Π	C_∞v
354	Si₂	Silicon diatomic	¹Σ_g	D_∞h
355	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
356	Si₂⁺	silcon diatomic cation	²Π	D_∞h
357	GeC	Germanium monocarbide	¹Σ	C_∞v
358	GeC	Germanium monocarbide
359	SiGe	Silicon Germanium
360	Ge₂	Germanium diatomic	³Σ_g	D_∞h
361	C₂H	Ethynyl radical	²Σ	C_∞v
362	C₂H^-	Ethynyl anion	¹Σ	C_∞v
363	C₂H⁺	Ethynyl cation	³Π	C_∞v
364	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
365	ZnCH₂	Zinc methylene	³B₁	C_2v
366	ZnCH₂	Zinc methylene	¹A₁	C_2v
367	ZnCH₂	Zinc methylene	¹A^'	C_s
368	C₂H₂	Acetylene	¹Σ_g	D_∞h
369	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
370	C₂H₂⁺	acetylene cation
371	CCH₂	vinylidene	¹A₁	C_2v
372	CCH₂	vinylidene	³B₂	C_2v
373	H₂CC^-	vinylidene anion
374	HCCH^-	acetylene anion
375	HCCH^-	acetylene anion
376	Si₂H₂	disilyne
377	Si₂H₂	disilyne
378	Si₂H₂	disilyne
379	Si₂H₂	disilyne
380	CH₃Li	methyl lithium	¹A₁	C_3v
381	CuCH₃	monomethyl copper	¹A₁	C_3v
382	ZnCH₃	Zinc monomethyl	²A₁	C_3v
383	CH₂BH	methyleneborane	¹A₁	C_2v
384	C₂H₃	vinyl	²A^'	C_s
385	C₂H₃^-	vinyl anion	¹A^'	C_s
386	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
387	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
388	C₂H₄	Ethylene	¹A_g	D_2h
389	C₂H₄^-	Ethylene anion	²B_2g	D_2h
390	C₂H₄^-	Ethylene anion	²A_g	C_2h
391	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
392	C₂H₄⁺	Ethylene cation	²B₃	D₂
393	CH₃CH	methylmethylene	³A^"	C_s
394	CH₂SiH₂	silaethylene	¹A₁	C_2v
395	Si₂H₄	Disilene
396	Si₂H₄	Disilene
397	Si₂H₄	Disilene
398	CH₃BH₂	methylborane	¹A^'	C_s
399	C₂H₅	Ethyl radical	²A^'	C_s
400	C₂H₅^-	Ethyl anion	¹A^'	C_s
401	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
402	C₂H₆	Ethane	¹A_1g	D_3d
403	C₂H₆	Ethane	¹A₁^'	D_3h
404	C₂H₆⁺	ethane cation	²B_g	C_2h
405	C₂H₆⁺	ethane cation	²A_g	C_i
406	Si₂H₆	disilane	¹E_u	D_3d
407	GeH₃CH₃	methyl germane	¹A₁	C_3v
408	C₂H₇⁺	Ethane, protonated	¹A	C₂
409	LiN	Lithium Nitride	³Σ	C_∞v
410	LiN	Lithium Nitride	¹Σ	C_∞v
411	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
412	LiP	Lithium monophosphide
413	LiP	Lithium monophosphide
414	BeN	Beryllium mononitride	⁴Σ	C_∞v
415	BeN	Beryllium mononitride	²Π	C_∞v
416	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
417	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
418	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
419	MgN	Magnesium Nitride
420	MgN	Magnesium Nitride
421	BN^-	boron nitride anion	²Σ	C_∞v
422	AlN^-	aluminum mononitride anion	²Σ	C_∞v
423	AlN⁺	aluminum mononitride cation	²Π	C_∞v
424	BP	Boron monophosphide	³Π	C_∞v
425	BP	Boron monophosphide	¹Σ	C_∞v
426	AlP	Aluminum monophosphide	³Σ	C_∞v
427	AlP	Aluminum monophosphide	³Π	C_∞v
428	AlP	Aluminum monophosphide	¹Σ	C_∞v
429	GaN	Gallium mononitride	³Π	C_∞v
430	GaN	Gallium mononitride	¹Σ	C_∞v
431	GaP	Gallium monophosphide	³Σ	C_∞v
432	GaP	Gallium monophosphide	¹Σ	C_∞v
433	GaAs	Gallium arsenide	³Π
434	GaAs	Gallium arsenide	¹Σ
435	BN	boron nitride	³Π	C_∞v
436	BN	boron nitride	¹Σ	C_∞v
437	BN⁺	boron nitride cation	²Π	C_∞v
438	AlN	Aluminum nitride	³Π_i	C_∞v
439	AlN	Aluminum nitride	¹Σ	C_∞v
440	CN	Cyano radical	²Σ	C_∞v
441	CN^-	cyanide anion	¹Σ	C_∞v
442	CN⁺	Cyano cation	¹Σ	C_∞v
443	CP^-	carbon monophosphide anion	¹Σ	C_∞v
444	CP⁺	carbon monophosphide cation	³Σ	C_∞v
445	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
446	SiN^-	silicon mononitride anion	¹Σ	C_∞v
447	SiN⁺	silicon mononitride cation	³Π	C_∞v
448	SiP	Silicon monophosphide	²Π	C_∞v
449	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
450	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
451	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
452	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
453	N₂	Nitrogen diatomic
454	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
455	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
456	PN	Phosphorus mononitride	¹Σ	C_∞v
457	PN^-	phosphorus nitride anion	²Π	C_∞v
458	PN⁺	phosphorus nitride cation	²Π	C_∞v
459	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
460	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
461	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
462	AsN	Arsenic mononitride	¹Σ	C_∞v
463	AsP	Arsenic monophosphide	¹Σ	C_∞v
464	As₂	Arsenic diatomic	¹Σ_g	D_∞h
465	HNB	hydrogen nitrogen boron	²Σ	C_∞v
466	HNC	hydrogen isocyanide	¹Σ	C_∞v
467	HCN	Hydrogen cyanide	¹Σ	C_∞v
468	HCN^-	Hydrogen cyanide anion	²A^'	C_s
469	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
470	HNC⁺	hydrogen isocyanide cation
471	HCP	Phosphaethyne	¹Σ	C_∞v
472	HCP⁺	Phosphaethyne cation
473	NNH	Dinitrogen monohydride	²A^'	C_s
474	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
475	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
476	LiNH₂	lithium amide
477	HBNH	Boranimine	¹Σ	C_∞v
478	CNH₂	Aminomethylidyne radical	²B₂	C_2v
479	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
480	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
481	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
482	HCNH	methyleneazane	²A^'	CS cis
483	HCNH	methyleneazane	²A^'	CS trans
484	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
485	H₂NN	Isodiazene
486	N₂H₂	(E)-diazene	¹A_g	C_2h
487	N₂H₂	(Z)-Diazene	¹A₁	C_2v
488	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
489	CH₂NH	Methanimine	¹A^'	C_s
490	CH₂NH⁺	Methanimine cation
491	CHNH₂	aminomethylene
492	CHNH₂⁺	Aminocarbene cation
493	CH₂PH	Phosphaethene	¹A^'	C_s
494	BH₂NH₂	Boranamine
495	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
496	N₂H₄	Hydrazine	¹A	C₂
497	N₂H₄⁺	hydrazine cation	²A_G	C_2h
498	CH₃NH₂	methyl amine	¹A^'	C_s
499	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
500	CH₃PH₂	Methyl phosphine	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

100

ScH₃

Scandium trihydride

¹A₁^'

D_3h

101

ScH₃

Scandium trihydride

¹A₁

C_3v

102

GaH₃

Gallium trihydride

¹A₁^'

D_3h

103

BH₄

borohydride

²B₂

C_2v

104

BH₄^-

borohydride anion

¹A₁

T_d

105

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

106

Carbon atom

³P₀

K_h

107

Carbon atom

³P₁

K_h

108

C^-

Carbon atom anion

⁴S

K_h

109

C^-

Carbon atom anion

²D

K_h

110

C⁺

Carbon atom cation

²P

K_h

111

Silicon atom

³P

K_h

112

Silicon atom

¹S

K_h

113

Si^-

Silicon atom anion

⁴S

K_h

114

Si⁺

Silicon atom cation

²P

K_h

115

Titanium atom

³F

K_h

116

Germanium atom

³P

K_h

117

Ge^-

Germanium anion

⁴S

K_h

118

Ge⁺

Germanium cation

²P

K_h

119

Methylidyne

²Π_1/2

C_∞v

120

Methylidyne

⁴Σ^-

C_∞v

121

CH^-

methylidyne anion

³Σ

C_∞v

122

CH⁺

Methylidyne cation

¹Σ

C_∞v

123

SiH

Silylidyne

²Π

C_∞v

124

SiH^-

silicon monohydride anion

³Σ

C_∞v

125

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

126

GeH

germylidene

²Π

C_∞v

127

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

128

CH₂

Methylene

³B₁

C_2v

129

CH₂

Methylene

³Σ_G

D_∞h

130

CH₂

Methylene

¹A₁

C_2v

131

CH₂^-

methylene anion

²B₁

C_2v

132

CH₂⁺

methylene cation

²A₁

C_2v

133

CH₂⁺

methylene cation

²Π

D_∞h

134

SiH₂

silicon dihydride

³B₁

C_2v

135

SiH₂^-

silicon dihydride anion

²B₁

C_2v

136

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

137

GeH₂

germylene

¹A₁

C_2v

138

GeH₂^-

germylene anion

²B₁

C_2v

139

CH₃

Methyl radical

²A₁

D_3h

140

CH₃^-

methyl anion

¹A₁

C_3v

141

CH₃⁺

methyl cation

¹A₁^'

D_3h

142

SiH₃

Silyl radical

²A₁

C_3v

143

SiH₃^-

Silyl anion

¹A₁

C_3v

144

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

145

GeH₃

Germyl radical

²A₁

C_3v

146

GeH₃⁺

germyl cation

¹A₁^'

D_3h

147

CD₄

methane-d4

¹A₁

T_d

148

CH₂D₂

methane-d2

¹A₁

C_2v

149

CH₃D

methane-d

¹A₁

C_3v

150

CH₄

Methane

¹A₁

T_d

151

CH₄^-

Methane anion

²A₁

T_d

152

CH₄^-

Methane anion

²A₁

C_3v

153

CH₄⁺

Methane cation

²B₁

C_2v

154

CH₄⁺

Methane cation

²T₂

T_d

155

CH₄⁺

Methane cation

²B₂

D_2d

156

CHD₃

methane-d3

¹A₁

C_3v

157

SiH₂D₂

silane-d2

158

SiH₄

Silane

¹A₁

T_d

159

GeH₄

Germane

¹A₁

T_d

160

SiH₅⁺

Silane, protonated

161

Nitrogen atom

⁴S

K_h

162

Nitrogen atom

²D

K_h

163

N^-

Nitrogen atom anion

³S

K_h

164

N⁺

Nitrogen atom cation

³P

K_h

165

Phosphorus atom

⁴S

K_h

166

P^-

Phosphorus atom anion

³P

K_h

167

P⁺

Phosphorus atom cation

³P

K_h

168

Vanadium atom

⁴F

K_h

169

V⁺

Vanadium atom cation

⁵D

K_h

170

Arsenic atomic

⁴S

K_h

171

As^-

Arsenic anion

³P

K_h

172

As⁺

Arsenic cation

³P

K_h

173

Imidogen

¹Σ⁺

C_∞v

174

NH^-

Imidogen anion

²Π

C_∞v

175

NH⁺

imidogen cation

²Π

C_∞v

176

phosphorus monohydride

³Σ^-

C_∞v

177

phosphorus monohydride

¹Δ

C_∞v

178

PH^-

phosphorus monohydride anion

²Π

C_∞v

179

PH⁺

phosphorus monohydride cation

²Π

C_∞v

180

AsH

Arsenic monohydride

³Σ

C_∞v

181

AsH

Arsenic monohydride

¹Σ

C_∞v

182

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

183

NH₂

Amino radical

²B₁

C_2v

184

NH₂^-

amino anion

¹A₁

C_2v

185

NH₂⁺

Amino cation

³B₁

C_2v

186

NH₂⁺

Amino cation

¹A₁

C_2v

187

PH₂^-

Phosphino anion

¹A₁

C_2v

188

PH₂⁺

Phosphino cation

¹A₁

C_2v

189

AsH₂

Arsenic dihydride

²A₁

C_2v

190

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

191

NH₃

Ammonia

¹A₁

C_3v

192

NH₃^-

Ammonia anion

²A₁

C_3v

193

NH₃⁺

ammonia cation

²A₂^"

D_3h

194

PH₃

Phosphine

¹A₁

C_3v

195

PH₃⁺

Phosphine cation

²A₁

C_3v

196

AsH₃

Arsine

¹A₁

C_3v

197

AsH₃⁺

Arsine cation

²A₁

C_3v

198

AsH₄⁺

Arsonium

199

NH₄

Ammonium radical

200

NH₄⁺

ammonium cation

¹A₁

T_d

201

PH₄

Phosphoranyl radical

202

PH₄⁺

phosphonium cation

203

Oxygen atom

³S

K_h

204

O^-

Oxygen atom anion

²P

K_h

205

O⁺

Oxygen atom cation

⁴S

K_h

206

Sulfur atom

³P

K_h

207

Sulfur atom

208

S^-

Sulfur atom anion

²P

K_h

209

S⁺

Sulfur atom cation

⁴S

K_h

210

Selenium atom

³P

K_h

211

Se^-

Selenium atom anion

²P

K_h

212

Se⁺

Selenium atom cation

⁴S

K_h

213

Hydroxyl radical

²Π

C_∞v

214

OH^-

hydroxide anion

¹Σ

C_∞v

215

OH⁺

hydoxyl cation

³Σ

C_∞v

216

OH⁺

hydoxyl cation

¹Σ

C_∞v

217

Mercapto-d

²Π

C_∞v

218

Mercapto radical

²Π

C_∞v

219

HS^-

mercapto anion

¹Σ

C_∞v

220

HS⁺

sulfur monohydride cation

³Σ

C_∞v

221

CrH

Chromium hydride

⁶Σ

C_∞v

222

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

223

HSe

Selenium monohydride

²Π

C_∞v

224

HSe^-

selenium monohydride anion

¹Σ

C_∞v

225

HSe⁺

selenium monohydride cation

³Σ

C_∞v

226

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

227

D₂O

Deuterium oxide

¹A₁

C_2v

228

H₂O

Water

¹A₁

C_2v

229

H₂O^-

water anion

²A₁

C_2v

230

H₂O^-

water anion

²A^'

C_s

231

H₂O⁺

water cation

²B₁

C_2v

232

HDO

Water-d1

¹A₁

C_2v

233

H₂S

Hydrogen sulfide

¹A₁

C_2v

234

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

235

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

236

H₂Se

Hydrogen selenide

¹A₁

C_2v

237

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

238

H₃O⁺

hydronium cation

¹A₁

C_3v

239

H₃S⁺

Sulfonium cation

¹A₁

C_3v

240

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

241

Fluorine atom

²P

K_h

242

F^-

Fluorine atom anion

¹S

K_h

243

F⁺

Fluorine atom cation

³S

K_h

244

F⁺

Fluorine atom cation

¹D

K_h

245

Chlorine atom

²P

K_h

246

Cl^-

Chlorine atom anion

¹S

K_h

247

Cl⁺

Chlorine atom cation

³P

K_h

248

Cl⁺

Chlorine atom cation

¹D

K_h

249

Bromine atom

²P

K_h

250

Br^-

Bromine atom anion

¹S

K_h

251

Br⁺

Bromine atom cation

³P

K_h

252

Hydrofluoric acid-d

¹Σ

C_∞v

253

Hydrogen fluoride

¹Σ

C_∞v

254

HF^-

hydrogen fluoride anion

²Σ

C_∞v

255

HF⁺

hydrogen fluoride cation

²Π

C_∞v

256

HCl

Hydrogen chloride

¹Σ

C_∞v

257

HCl^-

hydrogen chloride anion

²Σ

C_∞v

258

HCl⁺

hydrogen chloride cation

²Π

C_∞v

259

HBr

hydrogen bromide

¹Σ

C_∞v

260

HBr^-

hydrogen bromide anion

²Σ

C_∞v

261

HBr⁺

hydrogen bromide cation

²Π

C_∞v

262

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

263

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

264

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

265

Neon atom

¹S

K_h

266

Neon atom

267

Ne^-

Neon atom anion

²S

K_h

268

Ne⁺

Neon atom cation

²P

K_h

269

Argon atom

¹S

K_h

270

Ar^-

Argon atom anion

²S

K_h

271

Ar⁺

Argon atom cation

²P

K_h

272

Krypton atom

¹S

K_h

273

Kr⁺

Krypton cation

²P

K_h

274

HeLi⁺

Helium Lithium cation

275

NeH

neon hydrogen

²Σ

C_∞v

276

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

277

ArH⁺

Argon hydride cation

¹Σ

C_∞v

278

KrH⁺

Protonated Krypton

¹Σ

C_∞v

279

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

280

Li₂

Lithium diatomic

¹Σ_g

D_∞v

281

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

282

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

283

NaLi

lithium sodium

¹Σ

C_∞v

284

NaLi^-

lithium sodium anion

²Σ

C_∞v

285

NaLi⁺

lithium sodium cation

²Σ

C_∞v

286

LiK

Lithium Potassium

¹Σ

C_∞v

287

Na₂

Sodium diatomic

¹Σ_g

D_∞h

288

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

289

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

290

NaK

Sodium Potassium

¹Σ

C_∞v

291

NaK⁺

Sodium Potassium diatomic cation

292

K₂

Potassium diatomic

¹Σ_g

D_∞h

293

Cu₂

Copper diatomic

¹Σ_g

D_∞h

294

LiBe

Lithium Beryllium

²Σ

C_∞v

295

LiMg

Lithium magnesium

²Σ

C_∞v

296

NaBe

Sodium Beryllium

²Σ

C_∞v

297

NaMg

Sodium Magnesium

²Σ

C_∞v

298

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

299

Be₂

Beryllium diatomic

³Π_g

D_∞h

300

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

301

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

302

BeMg

Beryllium Magnesium

¹Σ

C_∞v

303

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

304

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

305

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

306

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

307

LiB

Lithium boride

³Π

C_∞v

308

LiAl

Lithium Aluminum

309

NaAl

Sodium aluminum

¹Σ

C_∞v

310

BeB

Beryllium monoboride

²Π

C_∞v

311

B₂

Boron diatomic

³Σ_g

D_∞h

312

B₂

Boron diatomic

¹Σ_g

D_∞h

313

B₂

Boron diatomic

⁵Σ_u

D_∞h

314

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

315

B₂⁺

Boron diatomic cation

²Π

D_∞h

316

BAl

Boron Aluminum

³Σ

C_∞v

317

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

318

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

319

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

320

BGa

Boron Gallium

³Σ

C_∞v

321

AlGa

Aluminum Gallium

³Σ

C_∞v

322

AlGa

Aluminum Gallium

¹Σ

C_∞v

323

Ga₂

Gallium diatomic

³P_iu

324

HBBH

Diborane(2)

³Σ_G

D_∞h

325

LiBH₄

Lithium borohydride

¹A₁

C_3v

326

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

327

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

328

B₂H₆

Diborane

¹A_g

D_2h

329

B₂H₆⁺

Diborane cation

330

Al₂H₆

dialane

¹A_G

D_2h

331

Ga₂H₆

digallane

¹A_G

D_2h

332

LiC

Lithium Carbide

⁴Σ

C_∞v

333

BeC

Beryllium Carbide

³Σ^-

C_∞v

334

BeC

Beryllium Carbide

335

CaC

Calcium monocarbide

336

boron monocarbide

⁴Σ^-

C_∞v

337

boron monocarbide

²Π

C_∞v

338

BC^-

boron monocarbide anion

³Π_u

C_∞v

339

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

340

BC⁺

boron monocarbide cation

³Σ

C_∞v

341

BC⁺

boron monocarbide cation

¹Σ

C_∞v

342

AlC

Aluminum carbide

⁴Σ

C_∞v

343

BSi

Boron silicide

⁴Σ

C_∞v

344

BSi

Boron silicide

²Σ

C_∞v

345

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

346

C₂

Carbon diatomic

³Π_u

D_∞h

347

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

348

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

349

C₂⁺

carbon diatomic cation

²Π

D_∞h

350

SiC

silicon monocarbide

³Σ

C_∞v

351

SiC

silicon monocarbide

¹Σ

C_∞v

352

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

353

SiC⁺

silicon monocarbide cation

²Π

C_∞v

354

Si₂

Silicon diatomic

¹Σ_g

D_∞h

355

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

356

Si₂⁺

silcon diatomic cation

²Π

D_∞h

357

GeC

Germanium monocarbide

¹Σ

C_∞v

358

GeC

Germanium monocarbide

359

SiGe

Silicon Germanium

360

Ge₂

Germanium diatomic

³Σ_g

D_∞h

361

C₂H

Ethynyl radical

²Σ

C_∞v

362

C₂H^-

Ethynyl anion

¹Σ

C_∞v

363

C₂H⁺

Ethynyl cation

³Π

C_∞v

364

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

365

ZnCH₂

Zinc methylene

³B₁

C_2v

366

ZnCH₂

Zinc methylene

¹A₁

C_2v

367

ZnCH₂

Zinc methylene

¹A^'

C_s

368

C₂H₂

Acetylene

¹Σ_g

D_∞h

369

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

370

C₂H₂⁺

acetylene cation

371

CCH₂

vinylidene

¹A₁

C_2v

372

CCH₂

vinylidene

³B₂

C_2v

373

H₂CC^-

vinylidene anion

374

HCCH^-

acetylene anion

375

HCCH^-

acetylene anion

376

Si₂H₂

disilyne

377

Si₂H₂

disilyne

378

Si₂H₂

disilyne

379

Si₂H₂

disilyne

380

CH₃Li

methyl lithium

¹A₁

C_3v

381

CuCH₃

monomethyl copper

¹A₁

C_3v

382

ZnCH₃

Zinc monomethyl

²A₁

C_3v

383

CH₂BH

methyleneborane

¹A₁

C_2v

384

C₂H₃

vinyl

²A^'

C_s

385

C₂H₃^-

vinyl anion

¹A^'

C_s

386

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

387

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

388

C₂H₄

Ethylene

¹A_g

D_2h

389

C₂H₄^-

Ethylene anion

²B_2g

D_2h

390

C₂H₄^-

Ethylene anion

²A_g

C_2h

391

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

392

C₂H₄⁺

Ethylene cation

²B₃

D₂

393

CH₃CH

methylmethylene

³A^"

C_s

394

CH₂SiH₂

silaethylene

¹A₁

C_2v

395

Si₂H₄

Disilene

396

Si₂H₄

Disilene

397

Si₂H₄

Disilene

398

CH₃BH₂

methylborane

¹A^'

C_s

399

C₂H₅

Ethyl radical

²A^'

C_s

400

C₂H₅^-

Ethyl anion

¹A^'

C_s

401

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

402

C₂H₆

Ethane

¹A_1g

D_3d

403

C₂H₆

Ethane

¹A₁^'

D_3h

404

C₂H₆⁺

ethane cation

²B_g

C_2h

405

C₂H₆⁺

ethane cation

²A_g

C_i

406

Si₂H₆

disilane

¹E_u

D_3d

407

GeH₃CH₃

methyl germane

¹A₁

C_3v

408

C₂H₇⁺

Ethane, protonated

¹A

C₂

409

LiN

Lithium Nitride

³Σ

C_∞v

410

LiN

Lithium Nitride

¹Σ

C_∞v

411

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

412

LiP

Lithium monophosphide

413

LiP

Lithium monophosphide

414

BeN

Beryllium mononitride

⁴Σ

C_∞v

415

BeN

Beryllium mononitride

²Π

C_∞v

416

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

417

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

418

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

419

MgN

Magnesium Nitride

420

MgN

Magnesium Nitride

421

BN^-

boron nitride anion

²Σ

C_∞v

422

AlN^-

aluminum mononitride anion

²Σ

C_∞v

423

AlN⁺

aluminum mononitride cation

²Π

C_∞v

424

Boron monophosphide

³Π

C_∞v

425

Boron monophosphide

¹Σ

C_∞v

426

AlP

Aluminum monophosphide

³Σ

C_∞v

427

AlP

Aluminum monophosphide

³Π

C_∞v

428

AlP

Aluminum monophosphide

¹Σ

C_∞v

429

GaN

Gallium mononitride

³Π

C_∞v

430

GaN

Gallium mononitride

¹Σ

C_∞v

431

GaP

Gallium monophosphide

³Σ

C_∞v

432

GaP

Gallium monophosphide

¹Σ

C_∞v

433

GaAs

Gallium arsenide

³Π

434

GaAs

Gallium arsenide

¹Σ

435

boron nitride

³Π

C_∞v

436

boron nitride

¹Σ

C_∞v

437

BN⁺

boron nitride cation

²Π

C_∞v

438

AlN

Aluminum nitride

³Π_i

C_∞v

439

AlN

Aluminum nitride

¹Σ

C_∞v

440

Cyano radical

²Σ

C_∞v

441

CN^-

cyanide anion

¹Σ

C_∞v

442

CN⁺

Cyano cation

¹Σ

C_∞v

443

CP^-

carbon monophosphide anion

¹Σ

C_∞v

444

CP⁺

carbon monophosphide cation

³Σ

C_∞v

445

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

446

SiN^-

silicon mononitride anion

¹Σ

C_∞v

447

SiN⁺

silicon mononitride cation

³Π

C_∞v

448

SiP

Silicon monophosphide

²Π

C_∞v

449

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

450

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

451

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

452

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

453

N₂

Nitrogen diatomic

454

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

455

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

456

Phosphorus mononitride

¹Σ

C_∞v

457

PN^-

phosphorus nitride anion

²Π

C_∞v

458

PN⁺

phosphorus nitride cation

²Π

C_∞v

459

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

460

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

461

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

462

AsN

Arsenic mononitride

¹Σ

C_∞v

463

AsP

Arsenic monophosphide

¹Σ

C_∞v

464

As₂

Arsenic diatomic

¹Σ_g

D_∞h

465

HNB

hydrogen nitrogen boron

²Σ

C_∞v

466

HNC

hydrogen isocyanide

¹Σ

C_∞v

467

HCN

Hydrogen cyanide

¹Σ

C_∞v

468

HCN^-

Hydrogen cyanide anion

²A^'

C_s

469

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

470

HNC⁺

hydrogen isocyanide cation

471

HCP

Phosphaethyne

¹Σ

C_∞v

472

HCP⁺

Phosphaethyne cation

473

NNH

Dinitrogen monohydride

²A^'

C_s

474

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

475

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

476

LiNH₂

lithium amide

477

HBNH

Boranimine

¹Σ

C_∞v

478

CNH₂

Aminomethylidyne radical

²B₂

C_2v

479

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

480

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

481

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

482

HCNH

methyleneazane

²A^'

CS cis

483

HCNH

methyleneazane

²A^'

CS trans

484

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

485

H₂NN

Isodiazene

486

N₂H₂

(E)-diazene

¹A_g

C_2h

487

N₂H₂

(Z)-Diazene

¹A₁

C_2v

488

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

489

CH₂NH

Methanimine

¹A^'

C_s

490

CH₂NH⁺

Methanimine cation

491

CHNH₂

aminomethylene

492

CHNH₂⁺

Aminocarbene cation

493

CH₂PH

Phosphaethene

¹A^'

C_s

494

BH₂NH₂

Boranamine

495

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

496

N₂H₄

Hydrazine

¹A

C₂

497

N₂H₄⁺

hydrazine cation

²A_G

C_2h

498

CH₃NH₂

methyl amine

¹A^'

C_s

499

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

500

CH₃PH₂

Methyl phosphine

¹A^'

C_s

501

SiH₃NH₂

Silane, amino

502

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

503

BH₃PH₃

borane phosphine

504

BH₃NH₃

borane ammonia

¹A₁

C_3v

505

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

506

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

507

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

508

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

509

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

510

N₂H₇⁺

ammonia ammonium dimer

511

LiO

lithium oxide

²Σ

C_∞v

512

LiO^-

lithium oxide anion

¹Σ

C_∞v

513

LiO^-

lithium oxide anion

³Σ

C_∞v

514

LiO⁺

lithium oxide cation

³Σ

C_∞v

515

LiO⁺

lithium oxide cation

¹Σ

C_∞v

516

LiS

Lithium monosulfide

²Π

C_∞v

517

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

518

NaO

sodium monoxide

²Σ

C_∞v

519

NaO^-

sodium oxide anion

¹Σ

C_∞v

520

NaO⁺

sodium oxide cation

³Σ

C_∞v

521

Potassium monoxide

²Σ

C_∞v

522

KO⁺

Potassium monoxide cation

³Σ

C_∞v

523

NaS

Sodium sulfide

²Π

C_∞v

524

CuO

Copper Monoxide

²Π

C_∞v

525

LiSe

Lithium monoselenide

526

BeO

beryllium oxide

¹Σ

C_∞v

527

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

528

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

529

MgO^-

magnesium oxide anion

²Σ

C_∞v

530

MgO⁺

magnesium oxide cation

²Π

C_∞v

531

CaO

Calcium monoxide

¹Σ

C_∞v

532

MgS^-

magnesium sulfide anion

²Σ

C_∞v

533

MgS⁺

magnesium sulfide cation

²Π

C_∞v

534

CaS

Calcium sulfide

¹Σ

C_∞v

535

ZnO

zinc monoxide

¹Σ

C_∞v

536

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

537

ZnS

Zinc sulfide

³Π

C_∞v

538

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

539

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

540

boron monoxide

²Σ

C_∞v

541

BO^-

boron monoxide anion

¹Σ

C_∞v

542

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

543

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

544

BS^-

boron monosulfide anion

¹Σ

C_∞v

545

BS⁺

boron monosulfide cation

¹Σ

C_∞v

546

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

547

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

548

ScO

Scandium monoxide

²Σ

C_∞v

549

GaO

Gallium monoxide

²Σ

C_∞v

550

GaS

Gallium monosulfide

551

BO⁺

boron monoxide cation

¹Σ

C_∞v

552

Carbon monoxide

¹Σ

C_∞v

553

Carbon monoxide

³Π

C_∞v

554

CO^-

carbon monoxide anion

²Π

C_∞v

555

CO⁺

carbon monoxide cation

²Σ

C_∞v

556

carbon monosulfide

¹Σ

C_∞v

557

CS^-

carbon monosulfide anion

²Π

C_∞v

558

CS⁺

carbon monosulfide cation

²Σ

C_∞v

559

SiO

Silicon monoxide

¹Σ

C_∞v

560

SiO^-

silicon monoxide anion

²Π

C_∞v

561

SiO⁺

silicon monoxide cation

²Σ

C_∞v

562

SiS

silicon monosulfide

¹Σ

C_∞v

563

SiS^-

silicon monosulfide anion

²Π

C_∞v

564

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

565

TiO

Titanium monoxide

³Δ

C_∞v

566

CSe

Carbon monoselenide

¹Σ

C_∞v

567

CSe^-

Carbon monoselenide anion

²Π

C_∞v

568

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

569

GeO

Germanium monoxide

¹Σ

C_∞v

570

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

571

GeS

Germanium monosulfide

¹Σ

C_∞v

572

SiSe

Silicon Monoselenide

573

SiSe⁺

Silicon Monoselenide cation

574

GeSe

Germanium monoselenide

575

Nitric oxide

²Π

C_∞v

576

NO^-

nitric oxide anion

³Σ

C_∞v

577

NO^-

nitric oxide anion

¹Δ

C_∞v

578

NO⁺

nitric oxide cation

¹Σ

C_∞v

579

Mononitrogen monosulfide

²Π

C_∞v

580

NS^-

nitrogen sulfide anion

³Σ

C_∞v

581

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

582

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

583

Phosphorus monoxide

²Π

C_∞v

584

PO^-

phosphorus monoxide anion

³Σ

C_∞v

585

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

586

phosphorus sulfide

²Σ

C_∞v

587

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

588

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

589

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

590

Vanadium monoxide

⁴Σ^-

591

AsO

Arsenic monoxide

²Π

C_∞v

592

NSe

Nitrogen monoselenide

²Π

C_∞v

593

AsS

Arsenic monosulfide

²Π

C_∞v

594

PSe

Phosphorus monoselenide

²Π

C_∞v

595

AsSe

Arsenic monoselenide

²Π

C_∞v

596

O₂

Oxygen diatomic

³Σ_g

D_∞h

597

O₂

Oxygen diatomic

¹Δ_g

D_∞h

598

O₂^-

oxygen diatomic anion

²Π

D_∞h

599

O₂^--

dioxygen dianion

600

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

601

Sulfur monoxide

³Σ

C_∞v

602

Sulfur monoxide

¹Σ

C_∞v

603

SO^-

sulfur monoxide anion

²Π

C_∞v

604

SO⁺

sulfur monoxide cation

²Π

C_∞v

605

S₂

Sulfur diatomic

³Σ_g

D_∞h

606

S₂

Sulfur diatomic

¹Σ

D_∞h

607

S₂^-

sulfur diatomic anion

²Π

D_∞h

608

S₂⁺

sulfur diatomic cation

²Π

D_∞h

609

SeO

Selenium monoxide

³Σ

C_∞v

610

SeO

Selenium monoxide

¹?

C_∞v

611

SeO^-

selenium monoxide anion

²Π

C_∞v

612

SeO⁺

selenium monoxide cation

²Π

C_∞v

613

SeS

Selenium monosulfide

³Σ

C_∞v

614

SeS^-

selenium monosulfide anion

²Π

C_∞v

615

SeS⁺

selenium monosulfide cation

²Π

C_∞v

616

Se₂

Selenium diatomic

³Σ_g

D_∞h

617

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

618

Se₂^-

selenium diatomic anion

²Π

D_∞h

619

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

620

LiOH

lithium hydroxide

¹Σ

C_∞v

621

KOH

Potassium hydroxide

¹Σ

C_∞v

622

BeOH

beryllium monohydroxide

²A^'

C_s

623

BeOH

beryllium monohydroxide

²Σ

C_∞v

624

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

625

HBO

Boron hydride oxide

¹Σ

C_∞v

626

HBS

hydrogen boron sulfide

¹Σ

C_∞v

627

COH

Hydroxymethylidyne

628

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

629

HCO

Formyl radical

²A^'

C_s

630

HCO^-

formyl anion

¹A^'

C_s

631

HCO⁺

Formyl cation

¹Σ

C_∞v

632

HCS

Thioformyl radical

²A^'

C_s

633

HCS^-

Thioformyl anion

¹A^'

C_s

634

HCS⁺

Thioformyl cation

¹Σ

C_∞v

635

HNO

Nitrosyl hydride

¹A^'

C_s

636

HNO^-

Nitrosyl hydride anion

²A^"

C_s

637

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

638

NOH

Hydroxyimidogen

³A^"

C_s

639

NOH⁺

O-protonated nitric oxide

²A^'

C_s

640

HNS

Sulfur imide

¹A^'

C_s

641

HNS^-

Sulfur imide anion

²A

C_s

642

HO₂

Hydroperoxy radical

²A^"

C_s

643

HO₂^-

Hydroperoxy anion

¹A^'

C_s

644

HO₂⁺

Hydroperoxy cation

³A^"

C_s

645

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

646

HSO⁺

Sulfur Monoxide, S-protonated

647

SOH

Sulfur Hydroxide

648

SOH⁺

Sulfur Monoxide, protonated

649

HS₂

Thiosulfeno radical

²A^"

C_s

650

H₂CO

Formaldehyde

¹A₁

C_2v

651

H₂CO^-

formaldehyde anion

²A^'

C_s

652

H₂CO^-

formaldehyde anion

653

H₂CO⁺

formaldehyde cation

²B₂

C_2v

654

HOCH

hydroxycarbene

¹A^'

CS trans

655

HOCH

hydroxycarbene

¹A^'

CS cis

656

H₂CS

Thioformaldehyde

¹A₁

C_2v

657

H₂CS^-

thioformaldehyde anion

658

H₂CS^-

thioformaldehyde anion

659

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

660

H₂CSe

Selenoformaldehyde

661

H₂NO

nitroxide

²B₁

C_2v

662

H₂NO

nitroxide

²A^'

C_s

663

H₂O₂

Hydrogen peroxide

¹A

C₂

664

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

665

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

666

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

667

H₂OO

water oxide

668

HOSH

hydrogen thioperoxide

669

H₂S₂

Disulfane

¹A

C₂

670

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

671

H₂Se₂

hydrogen diselenide

672

CH₂OH

Hydroxymethyl radical

²A

C₁

673

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

674

CH₃O^-

methoxy anion

¹A₁

C_3v

675

CH₃O⁺

Methoxy cation

³A₁

C_3v

676

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

677

NH₂OH

hydroxylamine

¹A^'

C_s

678

NH₂OH⁺

Hydroxylamine cation

679

NH₃O

Ammonia Oxide

¹A₁

C_3v

680

H₂POH

Phosphinous acid

¹A₁^'

CS trans

681

H₂POH

Phosphinous acid

¹A₁^'

CS cis

682

H₃PO

Phosphine oxide

¹A₁

C_3v

683

NH₂SH

Thiohydroxylamine

684

NH₂SH

Thiohydroxylamine

685

NH₃S

sulfidoazane

686

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

687

CH₃OH

Methyl alcohol

¹A^'

C_s

688

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

689

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

690

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

691

CH₃OH⁺

Methyl alcohol cation

²A

C₁

692

CH₃SH

Methanethiol

¹A^'

C_s

693

CH₃SH⁺

Methanethiol cation

²A^"

C_s

694

SiH₃OH

silanol

695

CH₃SeH

Methane selenol

¹A^'

C_s

696

NH₂OH₂⁺

protonated hydroxylamine

697

NH₃OH⁺

N-protonated hydroxylamine

698

H₂OH₂O

water dimer

¹A^'

C_s

699

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

700

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

701

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

702

LiF

lithium fluoride

¹Σ

C_∞v

703

LiCl

lithium chloride

¹Σ

C_∞v

704

LiCl^-

lithium chloride anion

²Σ

C_∞v

705

LiCl⁺

lithium chloride cation

²Π

C_∞v

706

NaF

sodium fluoride

¹Σ

C_∞v

707

NaF^-

sodium fluoride anion

²Σ

C_∞v

708

NaF⁺

sodium fluoride cation

²Σ

C_∞v

709

Potassium Fluoride

¹Σ

C_∞v

710

NaCl

Sodium Chloride

¹Σ

C_∞v

711

NaCl^-

sodium chloride anion

²Σ

C_∞v

712

NaCl⁺

sodium chloride cation

²Π

C_∞v

713

KCl

Potassium Chloride

¹Σ

C_∞v

714

CuF

Copper monofluoride

¹Σ

C_∞v

715

LiBr

Lithium Bromide

¹Σ

C_∞v

716

LiBr^-

lithium bromide anion

²Σ

C_∞v

717

LiBr⁺

lithium bromide cation

²Π

C_∞v

718

CuCl

Copper monochloride

¹Σ

C_∞v

719

NaBr

Sodium Bromide

¹Σ

C_∞v

720

NaBr^-

sodium bromide anion

²Σ

C_∞v

721

NaBr⁺

sodium bromide cation

²Π

C_∞v

722

LiF^-

lithium fluoride anion

²Σ

C_∞v

723

LiF⁺

lithium fluoride cation

²Π

C_∞v

724

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

725

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

726

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

727

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

728

CaF

Calcium monofluoride

²Σ

C_∞v

729

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

730

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

731

CaCl

calcium monochloride

²Σ

C_∞v

732

TiCl

Titanium Monochloride

⁴Σ

C_∞v

733

ZnF

Zinc monofluoride

²Σ

C_∞v

734

ZnCl

Zinc monochloride

²Σ

C_∞v

735

CaBr

Calcium monobromide

736

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

737

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

738

Boron monofluoride

¹Σ

C_∞v

739

BF^-

Boron monofluoride anion

²Π

C_∞v

740

BF⁺

Boron monofluoride cation

²Σ

C_∞v

741

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

742

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

743

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

744

BCl^-

boron monochloride anion

²Π

C_∞v

745

BCl⁺

boron monochloride cation

²Σ

C_∞v

746

AlCl

Aluminum monochloride

¹Σ

C_∞v

747

AlCl^-

aluminum monochloride anion

²Π

C_∞v

748

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

749

ScF

Scandium monofluoride

¹Σ

C_∞v

750

BBr

Boron monobromide

¹Σ

C_∞v

751

GaF

Gallium monofluoride

¹Σ

C_∞v

752

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

753

AlBr

Aluminum monobromide

754

GaCl

Gallium monochloride

¹Σ_G

C_∞v

755

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

756

GaBr

Gallium monobromide

757

Fluoromethylidyne

²Π

C_∞v

758

CF^-

carbon monofluoride anion

³Σ

C_∞v

759

CF^-

carbon monofluoride anion

¹Σ

C_∞v

760

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

761

CCl^-

carbon monochloride anion

³Σ

C_∞v

762

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

763

SiF

silicon monofluoride

²Π

C_∞v

764

SiF^-

silicon monofluoride anion

³Σ

C_∞v

765

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

766

SiCl

Clorosilylidyne

²Π

C_∞v

767

SiCl^-

silicon monochloride anion

³Σ

C_∞v

768

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

769

CBr

Carbon monobromide

²Π

C_∞v

770

GeF

Germanium monofluoride

²Π

C_∞v

771

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

772

GeCl

Germanium monochloride

²Π

C_∞v

773

GeCl⁺

Germanium monochloride cation

774

SiBr

Silicon monobromide

²Π

C_∞v

775

SiBr⁺

Silicon monobromide cation

776

nitrogen fluoride

¹Σ

C_∞v

777

NF^-

nitrogen monofluorine anion

²Π

C_∞v

778

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

779

NCl

nitrogen monochloride

³Σ

C_∞v

780

NCl

nitrogen monochloride

¹Σ

C_∞v

781

NCl^-

nitrogen monochloride anion

²Π

C_∞v

782

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

783

phosphorus monofluoride

¹Δ

C_∞v

784

PF^-

phosphorus monofluoride anion

²Π

C_∞v

785

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

786

PCl

phosphorus chloride

¹Σ

C_∞v

787

PCl^-

phosphorus monochloride anion

²Π

C_∞v

788

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

789

AsF

Arsenic monofluoride

³Σ

C_∞v

790

AsF

Arsenic monofluoride

¹Δ

C_∞v

791

NBr

nitrogen monobromide

³Σ^-

C_∞v

792

AsCl

Arsenic monochloride

³Σ

C_∞v

793

PBr

Phosphorus monobromide

794

Oxygen monofluoride

²Π

C_∞v

795

FO^-

flourine oxide anion

¹Σ

C_∞v

796

FO⁺

fluorine monoxide cation

³Σ

C_∞v

797

ClO

Monochlorine monoxide

²Π

C_∞v

798

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

799

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

800

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

801

Monosulfur monofluoride

²Π

C_∞v

802

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

803

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

804

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

805

SCl

sulfur monochloride

²Π

C_∞v

806

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

807

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

808

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

809

BrO

Bromine monoxide

²Π

C_∞v

810

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

811

BrO⁺

Bromine monoxide cation

812

SeF

Selenium monofluoride

²Π

C_∞v

813

SBr

Sulfur monobromide radical

814

SBr⁺

Sulfur monobromide cation

815

SeCl

Selenium monochloride

²Π

C_∞v

816

SeBr

Selenium monobromide

817

BrCl

Bromine monochloride

¹Σ

C_∞v

818

F₂

Fluorine diatomic

¹Σ_g

D_∞h

819

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

820

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

821

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

822

ClF⁺

clorine monofluoride cation

²Π

C_∞v

823

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

824

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

825

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

826

BrF

Bromine monofluoride

¹Σ

C_∞v

827

BrF^-

bromine fluoride anion

²Σ

C_∞v

828

BrF⁺

bromine fluoride cation

²Π

C_∞v

829

BrCl^-

bromine chloride anion

²Σ

C_∞v

830

BrCl⁺

bromine chloride cation

²Π

C_∞v

831

Br₂

Bromine diatomic

¹Σ_g

D_∞h

832

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

833

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

834

HCF

Fluoromethylene

¹A^'

C_s

835

HCF

Fluoromethylene

³A^"

C_s

836

HCCl

Chloromethylene

¹A^'

C_s

837

HCCl

Chloromethylene

³A^"

C_s

838

HSiF

fluorosilylene

839

HSiCl

Chlorosilylene

840

HSiBr

monobromosilylene

841

CHBr

bromomethylene

¹A^'

C_s

842

CHBr

bromomethylene

³A^"

C_s

843

HOF

Hypofluorous acid

¹A^'

C_s

844

HOCl

hypochlorous acid

¹A^'

C_s

845

HOCl⁺

hypochlorous acid cation

846

HOBr

Hypobromous acid

¹A^'

C_s

847

HOBr⁺

Hypobromous acid cation

²A^"

C_s

848

F₂H⁺

Fluorine, protonated

¹A^'

C_s

849

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

850

ClFH⁺

Chlorine fluoride, F-protonated

851

FClH⁺

Chlorine fluoride, Cl-protonated

852

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

853

CH₂Br

bromomethyl radical

²A^'

C_s

854

CH₂Br

bromomethyl radical

855

CH₂F

fluoromethyl radical

²A

C_s

856

CH₂F⁺

fluoromethyl cation

857

CH₂Cl⁺

chloromethyl cation

858

CH₂Cl

chloromethyl radical

²A^'

C_s

859

CH₂Cl

chloromethyl radical

²B₁

C_2v

860

NH₂F

monofluoroamine

¹A^'

C_s

861

NH₂Cl

chloramine

¹A^'

C_s

862

CH₃F⁺

methyl fluoride cation

863

CD₃F

methylfluoride-d3

¹A₁

C_3v

864

CH₃F

Methyl fluoride

¹A₁

C_3v

865

CD₃Cl

methyl chloride d3

¹A₁

C_3v

866

CH₃Cl

Methyl chloride

¹A₁

C_3v

867

CH₃Cl⁺

Methyl chloride cation

868

SiH₃F

monofluorosilane

¹A₁

C_3v

869

SiH₃Cl

chlorosilane

¹A₁

C₁

870

CH₃Br

methyl bromide

¹A₁

C_3v

871

GeH₃F

monofluorogermane

872

GeH₃Cl

monochlorogermane

873

SiH₃Br

bromosilane

¹A₁

C_3v

874

NH₃Cl⁺

protonated monochloroammonia

875

CH₃ClH⁺

methyl chloride, protonated

876

NH₄Cl

Ammonium chloride

877

LiNe⁺

Lithium Neon cation

878

Ne₂

Neon diatomic

¹Σ_g

D_∞h

879

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

880

Ar₂

Argon diatomic

¹S_g

D_∞h

881

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

882

Li₃

Lithium trimer

²B₂

C_2v

883

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

884

C₃

carbon trimer

¹Σ_g

D_∞h

885

C₃

carbon trimer

¹A₁

C_2v

886

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

887

SiC₂

Silicon dicarbide

888

C₃H₃

cyclopropenyl radical

²A^'

C_s

889

C₃H₃^-

Propargyl anion

¹A^'

C_s

890

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

891

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

892

C₃H₄

cyclopropene

¹A₁

C_2v

893

CH₂CCH₂

allene

¹A₁

D_2d

894

CH₃CCH

propyne

¹A^'

C_3v

895

C₃H₅

Allyl radical

²A₂

C_2v

896

C₃H₅

Allyl radical

²A^"

C_s

897

C₃H₅⁺

Allyl cation

¹A₁

C_2v

898

CH₃CHCH

1-propenyl radical

²A^'

C_s

899

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

900

C₃H₆

Cyclopropane

¹A₁^'

D_3h

901

CH₂CHCH₃

Propene

¹A^'

C_s

902

C₃H₇

n-Propyl radical

²A^"

C₁

903

C₃H₇⁺

cyclopropane, protonated

904

CH₃CHCH₃

Isopropyl radical

²A

C₂

905

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

906

C₃H₈

Propane

¹A₁

C_2v

907

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

908

Si₃H₈

trisilane

909

LiCN

lithium cyanide

¹Σ

C*V LiCN

910

LiCN

lithium cyanide

¹A^'

C_s

911

LiCN

lithium cyanide

¹Σ

C*V LiNC

912

NaCN

Sodium Cyanide

¹Σ

C_∞v

913

NaCN

Sodium Cyanide

¹A

C_s

914

NaCN

Sodium Cyanide

¹Σ

C_∞v

915

KCN

Potassium cyanide

¹Σ

C_∞v

916

KCN

Potassium cyanide

¹Σ

C_∞v

917

KCN

Potassium cyanide

¹A^'

C_s

918

ZnCN

Zinc monocyanide

²Σ

C_∞v

919

ZnNC

Zinc isocyanide

²Σ

C_∞v

920

AlCN

Aluminum monocyanide

921

AlNC

Aluminum isocyanide

922

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

923

CNN

Diazocarbene

924

NCN

Cyanoimidogen

³Σ_g

D_∞h

925

NCN

Cyanoimidogen

¹Σ_g

D_∞h

926

N₃

azide radical

²Π_g

D_∞h

927

N₃^-

azide anion

¹Σ_G

D_∞h

928

N₃⁺

azide cation

³Σ_g

D_∞h

929

N₃⁺

azide cation

³Σ

C_∞v

930

HCCN

cyanomethylene

³A^"

C_s

931

HCCN

cyanomethylene

³Σ

C_∞v

932

HCCN

cyanomethylene

933

HN₃

hydrogen azide

¹A^'

C_s

934

HN₃⁺

Hydrazoic acid cation

935

HNCNH

diiminomethane

¹A

C₂

936

CH₂N₂

diazirine

¹A₁

C_2v

937

CH₂NN

diazomethane

¹A₁

C_2v

938

NH₂CN

cyanamide

¹A^'

C_s

939

NH₂CN

cyanamide

¹A₁

C_2v

940

HNNNH⁺

1,2-Triazadienium

941

NH₂NN⁺

hydrazoic acid, protonated

942

CH₃CN

Acetonitrile

¹A₁

C_3v

943

CH₃CN^-

acetonitrile anion

²E

C_3v

944

CH₃CN^-

acetonitrile anion

²A^'

C_s

945

CH₃CN⁺

Acetonitrile cation

²E

C_3v

946

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

947

CH₃NC

methyl isocyanide

¹A₁

C_3v

948

CHNCH₂

2H-Azirine

949

CHNHCH

1H-Azirine

950

H₂CCNH

Ethenimine

951

H₂CNCH

methyleneaminomethylene

952

HCCNH₂

Ethynamine

953

HCNCH₂⁺

2H-Azirine cation

954

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

955

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

956

NH₂CNH⁺

cyanamide, cn protonated

957

NH₃CN⁺

cyanamide, amine protonated

958

CH₂CHNH

vinylazine

²A^"

CS cis

959

CH₂CHNH

vinylazine

²A^"

CS trans

960

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

961

NHCHNH₂

aminomethanimine

¹A

C₁

962

CH₂CHNH₂

aminoethene

¹A

C₁

963

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

964

CH₃CHNH

ethanimine

¹A^'

CS NH up

965

CH₃CHNH

ethanimine

¹A^'

CS NH down

966

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

967

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

968

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

969

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

970

CH₃CH₂NH₂

Ethylamine

971

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

972

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

973

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

974

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

975

Li₂O

dilithium oxide

¹Σ_g

D_∞h

976

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

977

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

978

Li₂S

dilithium sulfide

¹A₁

C_2v

979

Na₂O

disodium monoxide

¹Σ_g

Linear

980

Na₂O

disodium monoxide

¹A₁

C_2v

981

Na₂S

Sodium sulfide

982

Na₂S

Sodium sulfide

983

LiO₂

Lithium dioxide

984

NaO₂

Sodium superoxide

985

CCO

Dicarbon monoxide

³Σ

C_∞v

986

CCO

Dicarbon monoxide

¹Π

C_∞v

987

CNO^-

fulminate

¹Σ

C_∞v

988

NCO

isocyanato radical

²Π

C_∞v

989

NCO^-

cyanate

¹Σ

C_∞v

990

SCN

thiocyanato radical

²Π

C_∞v

991

SCN^-

thiocyanide anion

¹Σ

C_∞v

992

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

993

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

994

N₂O

Nitrous oxide

¹Σ

C_∞v

995

N₂O^-

Nitrous oxide anion

²A^'

C_s

996

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

997

NNS

Nitrogen sulfide

¹Σ

C_∞v

998

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

999

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1000

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1001

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1002

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1003

OCS

Carbonyl sulfide

¹Σ

C_∞v

1004

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1005

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1006

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1007

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1008

TiO₂

Titanium dioxide

¹A₁

C_2v

1009

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1010

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1011

OCSe

Carbonyl selenide

¹Σ

C_∞v

1012

SCSe

Carbon sulfide selenide

1013

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1014

CSe₂

Carbon diselenide

¹A₁

D_∞h

1015

NO₂

Nitrogen dioxide

²A₁

C_2v

1016

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1017

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1018

NSO

sulfinyl amidogen

1019

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1020

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1021

SNO

Nitrogen oxide sulfide

1022

AsO₂

Aresenic dioxide

²A₁

C_2v

1023

O₃

Ozone

¹A₁

C_s

1024

O₃^-

Ozone anion

²B₁

C_2v

1025

O₃⁺

Ozone cation

²A₁

C_2v

1026

SO₂

Sulfur dioxide

¹A₁

C_2v

1027

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1028

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1029

SSO

Disulfur monoxide

¹A^'

C_s

1030

S₃

Sulfur trimer

¹A₁

C_2v

1031

S₃

Sulfur trimer

1032

S₃^-

Sulfur trimer anion

²B₁

C_2v

1033

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1034

SeO₂

Selenium dioxide

¹A₁

C_2v

1035

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1036

HCCO

ketenyl radical

²Π

C_∞v

1037

HCCO

ketenyl radical

²A^"

C_s

1038

HCNO

fulminic acid

¹Σ

C_∞v

1039

HCNO

fulminic acid

¹A^'

C_s

1040

HOCN

cyanic acid

¹A^'

C_s

1041

HNCS

Isothiocyanic acid

1042

HSCN

thiocyanic acid

¹A^'

C_s

1043

HCO₂^-

formate anion

¹A₁

C_2v

1044

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1045

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1046

HCOO

formate neutral radical

²A^'

C_s

1047

HOCO

Hydrocarboxyl radical

¹A^'

cis

1048

HOCO

Hydrocarboxyl radical

¹A^'

trans

1049

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1050

HNO₂⁺

nitrous acid cation

²A^'

C_s

1051

O₃H⁺

protonated ozone

¹A^'

C_s

1052

O₃H⁺

protonated ozone

1053

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1054

C₂H₂O

Oxirene

¹A₁

C_2v

1055

CH₂CO

Ketene

¹A₁

C_2v

1056

CH₂CO⁺

Ketene cation

²B₁

C_2v

1057

HCCOH

ethynol

¹A^'

C_s

1058

CH₂CS

Thioketene

1059

Be(OH)₂

Beryllium hydroxide

1060

Be(OH)₂

Beryllium hydroxide

1061

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1062

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1063

NH₂NO

Nitrosamide

¹A

C₁

1064

CH₂O₂

Dioxirane

¹A₁

C_2v

1065

H₂COO

Dioxymethyl radical

²A^'

C_s

1066

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1067

HCOOH

Formic acid

¹A^'

C_s

1068

HCOOH

Formic acid

1069

H₂O₃

Hydrogen trioxide

¹A

C₂

1070

HSSSH

trisulfane

¹A

C₂

1071

HSSSH

trisulfane

¹A^'

C_s

1072

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1073

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1074

BH₃CO

Borane carbonyl

¹A₁

C_3v

1075

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1076

CH₂CHO

Vinyloxy radical

²A^"

C_s

1077

CH₂COH⁺

ketene, protonated

1078

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1079

CH₂NOH

formaldoxime

¹A^'

C_s

1080

CH₃NO

nitrosomethane

¹A^'

C_s

1081

CHONH₂

formamide

¹A^'

Planar

1082

CHONH₂

formamide

¹A

Non-Planar

1083

CNOH₃

1,2-oxaziridine

¹A

C₁

1084

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1085

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1086

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1087

CHSNH₂

thioformamide

1088

NHCHSH

Methanimidothioic acid

1089

CH₂OOH

CH2OOH radical

²A

C₁

1090

CH₃OO

methylperoxy radical

²A^"

C_s

1091

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1092

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1093

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1094

C₂H₄O⁺

ethylene oxide cation

1095

CH₂CHOH

ethenol

¹A^'

C_s

1096

CH₃CHO

Acetaldehyde

¹A^'

C_s

1097

CH₃CHO⁺

acetaldehyde cation

1098

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1099

C₂H₄S

Thiirane

¹A₁

C_2v

1100

CH₂CHSH

Ethenethiol

1101

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1102

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1103

NH₂CHOH⁺

Formamide, O-protonated

1104

CH₂(OH)₂

methanediol

¹A

C₂

1105

CH₃SSH

Hydrogen methyl disulfide

1106

HSCH₂SH

Methanedithiol

1107

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1108

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1109

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1110

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1111

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1112

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1113

CH₃OCH₂

methoxymethyl radical

²A

C₁

1114

NH₂CH₂OH

aminomethanol

1115

CH₃CH₂OH

Ethanol

¹A^'

C_s

1116

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1117

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1118

CH₃CH₂SH

ethanethiol

¹A

C₁

1119

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1120

CH₃SCH₃⁺

dimethyl sulfide cation

1121

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1122

CuF₂

Copper difluoride

²Π_g

D_∞h

1123

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1124

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1125

FCN

Cyanogen fluoride

¹Σ

C_∞v

1126

ClCN

chlorocyanogen

¹Σ

C_∞v

1127

BrCN

Cyanogen bromide

¹Σ

C_∞v

1128

FBO

Boron monofluoride monoxide

1129

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1130

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1131

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1132

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1133

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1134

BeBr₂

Beryllium bromide

1135

CaBr₂

Calcium dibromide

1136

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1137

FCO

Carbonyl fluoride

²A^'

C_s

1138

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1139

ClCO

carbonyl monochloride

²A^'

C_s

1140

BF₂

Boron difluoride radical

²A₁

C_2v

1141

FNO

Nitrosyl fluoride

¹A^'

C_s

1142

ClNO

Nitrosyl chloride

¹A^'

C_s

1143

FNS

Thionitrosyl fluoride

¹A^'

C_s

1144

FSN

Thiazyl fluoride

¹A^'

C_s

1145

OPCl

Phosphorus oxychloride

1146

BrNO

Nitrosyl bromide

¹A^'

C_s

1147

CF₂

Difluoromethylene

¹A₁

D_∞h

1148

CF₂

Difluoromethylene

³B₁

C_2v

1149

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1150

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1151

CFCl

chlorofluoromethylene

¹A^'

C_s

1152

SiF₂

Silicon difluoride

¹A₁

C_2v

1153

SiF₂

Silicon difluoride

³B₁

C_2v

1154

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1155

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1156

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1157

GeF₂

Germanium difluoride

¹A₁

C_2v

1158

GeCl₂

Germanium dichloride

¹A₁

C_2v

1159

CBr₂

dibromomethylene

¹A₁

C_2v

1160

CBr₂

dibromomethylene

³B₁

C_2v

1161

FOO⁺

Fluorine dioxide cation

1162

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1163

OClO

Chlorine dioxide

²B₁

D_∞h

1164

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1165

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1166

ClSO

Sulfur chloride oxide

²A^"

C_s

1167

BrOO

Bromine dioxide

1168

OBrO

Bromine dioxide radical

²B₁

C_2v

1169

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1170

PF₂

Phosphorus difluoride

1171

PF₂⁺

Phosphorus difluoride cation

1172

FClO

chlorosyl fluoride

¹A^'

C_s

1173

F₂O

Difluorine monoxide

¹A₁

C_2v

1174

ClOF

Chlorine hypofluorite

¹A^'

C_s

1175

SF₂

sulfur difluoride

¹A₁

C_2v

1176

SF₂^-

sulfur difluoride anion

²A^'

C_s

1177

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1178

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1179

SCl₂

Sulfur dichloride

¹A₁

C_2v

1180

SeF₂

Selenium difluoride

1181

BrOCl

Bromine hypochlorite

¹A^'

C_s

1182

SeCl₂

Selenium Dichloride

1183

SBr₂

Sulfur dibromide

1184

SeBr₂

Selenium dibromide

1185

BrOBr

Bromine oxide

¹A₁

C_2v

1186

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1187

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1188

Br₃^-

tribromide anion

1189

SFCl

Sulfur chloride fluoride

1190

HCCF

Fluoroacetylene

¹Σ

C_∞v

1191

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1192

HCCCl

Chloroacetylene

¹Σ

C_∞v

1193

HCCBr

bromoacetylene

¹Σ

C_∞v

1194

HFCO

formyl fluoride

¹A^'

C_s

1195

HFCO⁺

formyl fluoride cation

²A^'

C_s

1196

COHCl

Formyl chloride

¹A^'

C_s

1197

COHBr

Formyl bromide

¹A^'

C_s

1198

CHCl₂

dichloromethyl radical

²B₁

C_2v

1199

CHCl₂

dichloromethyl radical

²A^'

C_s

1200

CHF₂

difluoromethyl radical

²A

C_s

1201

CHF₂⁺

difluoromethyl cation

1202

CHFCl

Chlorofluoromethyl radical

1203

CHFCl⁺

Chlorofluoromethyl cation

1204

CHCl₂⁺

dichloromethyl cation

1205

CHBr₂

dibromomethyl radical

1206

HOClO

Chlorous acid

¹A

C₁

1207

NHF₂

difluoramine

1208

NHCl₂

dichloroamine

1209

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1210

CH₂FCl

fluorochloromethane

¹A^'

C_s

1211

SiH₂F₂

difluorosilane

1212

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1213

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1214

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1215

CH₂Br₂

dibromomethane

¹A₁

C_2v

1216

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1217

CH₃MgBr

Methyl Magnesium Bromide

1218

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1219

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1220

C₂H₃Br

vinyl bromide

¹A^'

C_s

1221

CH₂FOH

fluoromethanol

1222

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1223

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1224

CHClCH₃

1-chloroethyl radical

²A

C₁

1225

C₂H₅F

fluoroethane

¹A^'

C_s

1226

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1227

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1228

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1229

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1230

C₄

Carbon tetramer

³Σ_g

D_∞h

1231

C₄

Carbon tetramer

1232

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1233

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1234

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1235

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1236

C₄H₄

cyclobutadiene

¹A_g

D_2h

1237

C₄H₄

Tetrahedrane

1238

C₄H₆

1-Methylcyclopropene

¹A

C₁

1239

C₄H₆

Cyclobutene

¹A₁

C_2v

1240

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1241

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1242

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1243

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1244

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1245

C₄H₈

methylcyclopropane

¹A^'

C_s

1246

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1247

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1248

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1249

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1250

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1251

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1252

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1253

Li₃N

trilithium nitride

¹A^'

D_3h

1254

Li₃N

trilithium nitride

¹A₁

C_3v

1255

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1256

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1257

As₄

Arsenic tetramer

¹A₁

T_d

1258

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1259

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1260

H₂CNCN

cyanamide, methylene

1261

HNCCNH

Ethenediimine

1262

C₃H₃N

acrylonitrile

¹A^'

C_s

1263

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1264

CH₃N₃

methyl azide

¹A^'

C_s

1265

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1266

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1267

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1268

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1269

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1270

CH₅N₃

Guanidine

¹A

C₁

1271

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1272

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1273

H₂NCHCHNH₂

diaminoethylene

1274

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1275

CH₆N₃⁺

guanidinium

¹A₁

D₃

1276

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1277

CH₇N₃

triaminomethane

1278

C₄H₈

cyclobutane

¹A₁

D_2d

1279

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1280

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1281

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1282

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1283

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1284

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1285

N(SiH₃)₃

trisilylamine

1286

(CH₃)₃NH⁺

protonated trimethyl amine

1287

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1288

Na₂O₂

disodium dioxide

1289

K₂O₂

dipotassium dioxide

1290

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1291

ONNO

NO dimer

¹A_g

trans C2H

1292

ONNO

NO dimer

¹A₁

cis C2V

1293

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1294

CO₃^--

carbonate

¹A₁^'

D_3h

1295

CS₃^--

Carbonotrithioate

1296

NO₃^-

nitrate anion

¹A₁^'

D_3h

1297

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1298

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1299

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1300

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1301

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1302

SO₃^--

Sulfate dianion

1303

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1304

SeO₃

selenium trioxide

¹A₁^'

D_3h

1305

S₄

Sulfur tetramer

1306

S₄

Sulfur tetramer

1307

S₄

Sulfur tetramer

1308

HCO₃^-

bicarbonate anion

1309

HNO₃

Nitric acid

¹A^'

C_s

1310

HSO₃

Hydroxysulfonyl radical

²A

C₁

1311

NH₂NO₂

nitramide

¹A^'

C_s

1312

C₃H₂O

Propadienal

1313

C₃H₂O

Propadienal

1314

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1315

H₂CO₃

Carbonic acid

¹A₁

C_2v

1316

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1317

H₂SO₃

Sulfurous acid

¹A^'

C_s

1318

CH₃NCO

methylisocyante

1319

HOCH₂CN

cyanomethanol

1320

CH₃COO^-

acetate anion

¹A^'

eclipsed

1321

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1322

CH₃ONO

Methyl nitrite

¹A^'

C₁

1323

NH₂COOH

Carbamic acid

¹A^'

C_s

1324

NH₂COOH

Carbamic acid

¹A

C₁

1325

H₃BO₃

Boric acid

¹A^'

C_3h

1326

H₃AlO₃

Aluminum hydroxide

1327

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1328

C₃H₄O

allenol

¹A^'

C_s

1329

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1330

CH₂CHCHO

Acrolein

¹A^'

C_s

1331

CH₂CHCHO

Acrolein

1332

NH₂CONH₂

Urea

¹A

C₂

1333

NH₂CONH₂

Urea

¹A^'

C_s

1334

NH₂CONH₂

Urea

¹A₁

C_2v

1335

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1336

CH₃COOH

Acetic acid

¹A^'

C_s

1337

CH₃OCHO

methyl formate

¹A^'

C_s

1338

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1339

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1340

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1341

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1342

CH₂C(OH)NH₂

1-amino vinyl alchohol

1343

CH₃C(OH)=NH

Ethaninidic acid

1344

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1345

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1346

CH₃CONH₂

Acetamide

¹A^'

C₁

1347

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1348

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1349

CH₃CSNH₂

Ethanethioamide

1350

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1351

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1352

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1353

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1354

C₃H₅OH

Cyclopropanol

¹A

C₁

1355

C₃H₆O

2-Propen-1-ol

¹A

C₁

1356

C₃H₆O

Acetone enol

¹A^'

C_s

1357

C₃H₆O

Oxetane

¹A₁

C_2v

1358

C₃H₆O

Oxetane

¹A^'

C_s

1359

C₃H₆O

Propylene oxide

¹A

C₁

1360

CH₃CH₂CHO

Propanal

¹A^'

C_s

1361

CH₃COCH₃

Acetone

¹A₁

C_2v

1362

CH₃COCH₃^-

acetone anion

²A^'

C_s

1363

C₃H₆S

Thietane

¹A^'

C_s

1364

C₃H₆S

Thiirane, methyl-

¹A

C₁

1365

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1366

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1367

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1368

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1369

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1370

C₃H₇OH

1-Propanol

¹A^'

C_s

1371

C₃H₇OH

1-Propanol

1372

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1373

Li₂F₂

Lithium fluoride dimer

1374

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1375

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1376

FNO₂

Nitryl fluoride

¹A₁

C_2v

1377

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1378

ClNO₂

Nitryl chloride

¹A₁

C_2v

1379

ClONO

chlorine nitrite

¹A^'

CS cis

1380

BrONO

Bromine nitrite

¹A^'

CS trans

1381

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1382

CF₂O

Carbonic difluoride

¹A₁

C_2v

1383

CF₂O⁺

Carbonic difluoride cation

1384

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1385

CCl₂O

Phosgene

¹A₁

C_2v

1386

Cl₂CS

Thiophosgene

¹A₁

C_2v

1387

COBr₂

Carbonic dibromide

¹A₁

C_2v

1388

BF₃

Borane, trifluoro-

¹A^'

D_3h

1389

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1390

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1391

BF₃⁺

boron trifluoride cation

1392

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1393

BClF₂

Chlorodifluoroborane

1394

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1395

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1396

BCl₃⁺

Boron Trichloride cation

1397

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1398

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1399

BBr₃

Boron tribromide

¹A₁^'

D_3h

1400

ClO₃^-

chlorate anion

¹A₁

C_3v

1401

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1402

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1403

CF₂Cl

difluorochloromethyl radical

1404

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1405

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1406

CFCl₂

dichlorofluoromethyl radical

1407

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1408

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1409

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1410

CBr₃

tribromomethyl radical

1411

FOOF

Perfluoroperoxide

¹A

C₂

1412

ClO₂F

Chloryl fluoride

¹A^'

C_s

1413

F₂SO

Thionyl Fluoride

¹A^'

C_s

1414

ClOOCl

Dichlorine dioxide

¹A

C₂

1415

FSSF

Difluorodisulfane

¹A

C₂

1416

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1417

SOCl₂

thionyl chloride

¹A^'

C_s

1418

SSCl₂

Thiothionyl chloride

1419

SeOCl₂

selenium oxychloride

¹A^'

C_s

1420

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1421

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1422

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1423

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1424

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1425

NCl₃

nitrogen trichloride

¹A₁

C_3v

1426

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1427

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1428

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1429

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1430

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1431

SF₃

Sulfur trifluoride

²A^'

C_s

1432

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1433

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1434

BrF₃

Bromine trifluoride

¹A₁

C_2v

1435

HClO₃

Chloric Acid

¹A^'

C_s

1436

HClO₃

Chloric Acid

¹A

C₁

1437

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1438

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1439

SiHF₃

trifluorosilane

1440

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1441

CDCl₃

trichloromethane-d

¹A₁

C_3v

1442

CHCl₃

Chloroform

¹A₁

C_3v

1443

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1444

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1445

CHFClBr

fluorochlorobromomethane

¹A

C₁

1446

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1447

CHBr₂F

dibromofluoromethane

1448

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1449

CHBr₃

bromoform

¹A₁

C_3v

1450

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1451

AsF₃H⁺

Arsenic trifluoride, protonated

1452

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

¹A_g

C_2h

1453

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

¹A₁

C_2v

1454

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1455

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1456

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1457

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1458

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1459

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

¹A₁

C_2v

1460

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

1461

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

1462

CH₃COF

Acetyl fluoride

¹A^'

NULL

1463

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1464

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1465

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1466

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1467

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1468

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1469

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1470

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1471

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1472

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1473

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1474

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1475

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1476

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1477

CH₂CHCH₂F

Allyl Fluoride

1478

CH₂CHCH₂F

Allyl Fluoride

1479

CH₃CHCHF

trans-1-Fluoro-1-propene

1480

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1481

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1482

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1483

CH₂FCH₂OH

2-fluoroethanol

1484

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1485

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1486

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1487

CH₂FCH₂CH₃

1-Fluoropropane

1488

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1489

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1490

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1491

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1492

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1493

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1494

B₅H₉

pentaborane9

1495

C₅H₄

pentatetraene

1496

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1497

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1498

C₅H₆

Propellane

¹A₁

D_3h

1499

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1500

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1501

C₅H₈

1-pentyne

¹A^'

C_s

1502

C₅H₈

Bicyclo[1.1.1]pentane

1503

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1504

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1505

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1506

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1507

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1508

C₃H₂N₂

Malononitrile

¹A₁

C_s

1509

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1510

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1511

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1512

C₄H₄N

pyrrolide radical

²A₂

C_2v

1513

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1514

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1515

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1516

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1517

C₄H₅N

Pyrrole

¹A₁

C_2v

1518

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1519

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1520

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1521

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1522

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1523

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1524

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1525

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1526

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1527

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1528

B₂O₃

diboron trioxide

1529

B₂O₃

diboron trioxide

1530

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1531

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1532

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1533

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1534

PO₄^---

phosphate

¹A₁

T_d

1535

SO₄^--

sulfate

¹A₁

T_d

1536

HOONO₂

peroxy nitric acid

¹A

C₁

1537

HSO₄^-

bisulfate anion

¹A^'

C_s

1538

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1539

CHOCOOH

oxo acetic acid

¹A^'

C_s

1540

CHOOCHO

diformyl ether

1541

H₂SeO₄

Selenic acid

¹A

C₂

1542

C₃H₃NO

Isoxazole

¹A^'

C_s

1543

C₃H₃NO

Oxazole

¹A^'

C_s

1544

C₃H₃NS

Thiazole

1545

H₃PO₄

Phosphoric Acid

¹A

C₃

1546

C₄H₄O

Furan

¹A₁

C₂

1547

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1548

C₄H₄Se

selenophene

1549

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1550

C₃H₄O₂

propanedial

¹A

C₁

1551

C₃H₄O₂

propenalol

¹A^'

C_s

1552

HOCHCCHOH

allenediol

¹A

C₂

1553

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1554

C₂H₄O₃

trioxolane124

¹A

C₂

1555

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1556

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1557

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1558

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1559

C₄H₆O

cis-2-butenal

¹A

C_s

1560

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1561

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1562

CH₂CHSCHCH₂

Divinyl sulfide

1563

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1564

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1565

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1566

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1567

C₃H₇NO

dimethylformamide

¹A^'

C_s

1568

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1569

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1570

C₄H₁₀O

1-Butanol

¹A^'

C_s

1571

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1572

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1573

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1574

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1575

C₄H₉SH

1-Butanethiol

1576

ClONO₂

Chlorine nitrate

¹A^'

C_s

1577

BrONO₂

Bromine nitrate

¹A^'

C_s

1578

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1579

ClO₄^-

perchlorate anion

¹A₁

T_d

1580

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1581

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1582

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1583

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1584

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1585

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1586

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1587

CCl₄

Carbon tetrachloride

¹A₁

T_d

1588

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1589

CBrCl₂F

bromodichlorofluoromethane

1590

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1591

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1592

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1593

CBr₂ClF

dibromochlorofluoromethane

1594

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1595

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1596

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1597

CBr₄

Carbon tetrabromide

¹A₁

T_d

1598

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1599

GeBr₄

Germanium tetrabromide

1600

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1601

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1602

SeF₄

Selenium tetrafluoride

1603

SCl₄

Sulfur tetrachloride

1604

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1605

HClO₄

perchloric acid

¹A

C_s

1606

CF₃OH

trifluoromethanol

¹A^'

C_s

1607

CH₂ClCCCl

1,3-dichloropropyne

1608

CHCl₂CCH

3,3-dichloropropyne

1609

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1610

CHCl₂CHO

dichloroacetaldehyde

1611

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1612

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1613

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1614

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1615

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1616

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1617

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1618

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1619

CH₂FCH₂CH₂F

1,3-difluoropropane

1620

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1621

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1622

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1623

C₂H₂N₂O

Furazan

1624

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1625

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1626

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1627

C₆H₄

Benzyne

¹A₁

C_2v

1628

C₆H₅^-

phenyl anion

¹A₁

C_2v

1629

C₆H₆

Prismane

1630

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1631

C₆H₆

Benzene

¹A_1g

D_6h

1632

C₆H₆

Benzvalene

¹A₁

C_2v

1633

C₆H₆

Dewar Benzene

1634

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1635

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1636

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1637

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

1638

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1639

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1640

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1641

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

¹A^'

C_s

1642

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1643

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1644

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1645

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1646

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1647

C₆H₁₂

Cyclohexane

¹A

twist boat

1648

C₆H₁₂

hex-1-ene

¹A^'

C_s

1649

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

1650

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1651

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1652

B₃N₃H₆

borazine

¹A₁^'

D_3h

1653

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1654

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1655

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1656

C₅H₁₁N

Piperidine

¹A^'

NH axial

1657

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1658

C₂O₄^--

oxalate anion

¹A₁

D_2d

1659

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1660

C₃H₂O₃

vinylene carbonate

1661

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1662

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1663

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1664

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1665

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1666

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1667

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1668

C₅H₆O

2H-Pyran

1669

C₅H₆O

2-methylfuran

¹A^'

C_s

1670

C₅H₆O

3-Methylfuran

¹A^'

C_s

1671

C₅H₆O

Pentadienal

1672

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1673

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1674

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1675

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1676

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1677

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1678

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1679

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1680

C₃H₇ONO

Propyl nitrite

¹A

C₁

1681

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1682

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1683

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1684

C₅H₈O

Cyclopentanone

¹A

C₂

1685

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1686

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1687

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1688

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1689

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1690

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1691

C₅H₁₀O

Pentanal

¹A^'

C₁

1692

C₅H₁₂O

3-Pentanol

¹A

C₁

1693

C₄F₂

difluorobutadiyne

1694

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1695

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1696

C₂ClF₃

Ethene, chlorotrifluoro-

1697

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1698

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

¹A_G

C_2h

1699

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

¹A₁

C_2v

1700

C₂Br₄

tetrabromoethene

1701

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1702

SiF₅^-

silicon pentafluoride anion

1703

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1704

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1705

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1706

SF₅

Sulfur pentafluoride

²A₁

C_4v

1707

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1708

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1709

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1710

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1711

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

1712

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1713

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1714

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1715

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

1716

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1717

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

1718

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1719

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1720

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1721

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1722

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1723

C₄H₈O₂

Butanoic acid

¹A

C₁

1724

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1725

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1726

C₇H₈

Norbornadiene

¹A₁

C_2v

1727

C₇H₁₂

Norbornane

¹A₁

C_2v

1728

C₇H₁₄

cycloheptane

¹A

C₂

1729

C₇H₁₆

2-methylhexane

¹A

C₁

1730

C₇H₁₆

heptane

¹A₁

C_2v

1731

CH(CN)₃

tricyanomethane

1732

HN=C=C(CN)₂

Dicyanoketenimine

1733

C₆H₁₃N

cyclohexanamine

¹A

C₁

1734

C₆H₁₅N

triethylamine

¹A

C₃

1735

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1736

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1737

C₅H₄O₂

furfural

¹A^'

OCCO cis

1738

C₅H₄O₂

furfural

¹A^'

OCCO trans

1739

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1740

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1741

C₅H₈O₂

Acetylacetone

¹A

C₂

1742

C₇H₁₀

Norbornene

1743

C₆H₁₂O

Oxepane

1744

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1745

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1746

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1747

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1748

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1749

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1750

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1751

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1752

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1753

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1754

C₆H₅Br

bromobenzene

¹A₁

C_2v

1755

C₈H₆

Calicene

¹A₁

C_2v

1756

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1757

C₈H₆

Pentalene

¹A_g

C_2h

1758

C₈H₈

cubane

¹A_1G

O_h

1759

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1760

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1761

C₈H₁₆

cyclooctane

¹A₁

D_4d

1762

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1763

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1764

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1765

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1766

S₄N₄

Tetrasulfur tetranitride

1767

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1768

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1769

C₆H₅OCH₃

Anisole

¹A^'

C_s

1770

C₅H₉NO₂

Proline

¹A

C₁

1771

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1772

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1773

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1774

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1775

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1776

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1777

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

¹A_g

C_2h

1778

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

¹A

C₁

1779

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1780

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1781

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1782

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1783

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1784

C₆H₄Cl₂

1,4-dichlorobenzene

1785

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1786

C₉H₈

Indene

¹A^'

C_s

1787

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

¹A₁

D_2d

1788

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1789

C₉H₂₀

Nonane

¹A₁

C_2v

1790

C(CN)₄

tetracyanomethane

¹A₁

T_d

1791

C₅H₄N₄

purine

¹A

C_s

1792

C₈H₇N

Indole

¹A^'

C_s

1793

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1794

C₆H₅COOH

benzoic acid

¹A^'

C_s

1795

CH₃COC₆H₅

acetophenone

¹A

C₁

1796

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

¹A₁^'

D_3h

1797

C₃F₆

hexafluoropropene

1798

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1799

C₈H₁₈O

1-Octanol

1800

C₁₀H₈

Azulene

¹A₁

C_2v

1801

C₁₀H₈

naphthalene

¹A_g

D_2h

1802

C₁₀H₁₀

bullvalene

1803

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1804

C₁₀H₂₂

Decane

¹A_G

C_2h

1805

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1806

C₄F₆

perfluorobutadiene

¹A

C₂

1807

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1808

C₃F₈

perfluoropropane

¹A₁

C_2v

1809

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1810

C₁₂H₈

biphenylene

¹A_g

D_2h

1811

C₁₂H₁₀

biphenyl

¹A

D₂

1812

C₁₂H₁₀

Heptalene

¹A

C₂

1813

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1814

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1815

S₂F₁₀

disulphur decafluoride

1816

C₁₃H₁₀

Fluorene

1817

C₁₄H₁₄

Bibenzyl

¹A

C₂

1818

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1819

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1820

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1821

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1822

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	HeH	Helium hydride	heh
8	Zn^-	Zinc atom anion	zn-
9	Zn⁺	Zinc atom cation	zn+
10	AlH	aluminum monohydride	alh
11	BH₂	boron dihydride	bh2
12	AlH₂	aluminum dihydride	alh2
13	Ti^-	Titanium atom anion	ti-
14	Ti⁺	Titanium atom cation	ti+
15	Sn	Tin atom	sn
16	Sn⁺	Tin cation	sn+
17	SnH₄	Stannane	snh4
18	Sb	Antimony atom	sb
19	NH	Imidogen	nh
20	SbH	Antimony monohydride	sbh
21	ND₂	Amidogen-d2	nd2
22	PH₂	Phosphino radical	ph2
23	ND₃	Ammonia-d3	nd3
24	SbH₃	Stibine	sbh3
25	Cr	Chromium atom	cr
26	Te	Tellurium atom	te
27	Te⁺	Tellurium atom cation	te+
28	DO	Hydroxyl-d	od
29	TeH	Telluryl radical	teh
30	D₂S	Hydrogen sulfide-d2	d2s
31	H₂Te	Hydrogen Telluride	h2te
32	Mn	Manganese atom	mn
33	I	Iodine atom	iodine
34	I^-	Iodine atom anion	iodine-
35	I⁺	Iodine atom cation	iodine+
36	DCl	Hydrochloric acid-d	dcl
37	HI	Hydrogen iodide	hi
38	HI⁺	Hydrogen iodide cation	hi+
39	H₂I⁺	Iodonium	h2i+
40	Fe	Iron atom	fe
41	Xe	Xenon atom	xe
42	XeH⁺	Xenon, protonated	xeh+
43	Co	Cobalt atom	cobalt
44	Ni	Nickel atom	ni
45	Al₂	Aluminum diatomic	al2
46	Si₂	Silicon diatomic	si2
47	CH₃SiH₃	methyl silane	ch3sih3
48	CP	Carbon monophosphide	cp
49	TiN	Titanium mononitride	tin
50	SbN	Antimony nitride	sbn
51	HPO	Hydrogen phosphorus oxide	hpo
52	P₂H₄	Diphosphine	p2h4
53	BeS	beryllium sulfide	bes
54	MgO	magnesium oxide	mgo
55	MgS	magnesium sulfide	mgs
56	AlO	Aluminum monoxide	alo
57	AlS	Aluminum sulfide	als
58	TeO	Tellurium monoxide	teo
59	Te₂	Tellurium diatomic	te2
60	NaOH	sodium hydroxide	naoh
61	CH₃O	Methoxy radical	ch3o
62	CH₃S	thiomethoxy	ch3s
63	H₂ONH₃	Water Ammonia Dimer	h2onh3
64	KBr	Potassium Bromide	kbr
65	LiI	Lithium Iodide	lii
66	NaI	Sodium Iodide	nai
67	KI	Potassium Iodide	ki
68	BeF	Beryllium monofluoride	bef
69	BeCl	beryllium monochloride	becl
70	MgF	Magnesium monofluoride	mgf
71	MgCl	magnesium monochloride	mgcl
72	ZnF^-	Zinc monofluoride anion	znf-
73	ZnF⁺	Zinc monofluoride cation	znf+
74	BCl	boron monochloride	bcl
75	AlI	Aluminum monoiodide	ali
76	CCl	carbon monochloride	ccl
77	NF	nitrogen fluoride	nf
78	PF	phosphorus monofluoride	pf
79	PCl	phosphorus chloride	pcl
80	SbF	Antimony monofluoride	sbf
81	SbCl	Antimony monochloride	sbcl
82	IO	Iodine monoxide	io
83	ClF^-	clorine monofluoride anion	clf-
84	IF	Iodine monofluoride	if
85	ICl	Iodine monochloride	icl
86	IBr	Iodine monobromide	ibr
87	I₂	Iodine diatomic	i2
88	I₂⁺	Iodine diatomic cation	i2+
89	DOCl	Hypochlorous acid-d	docl
90	HOI	Hypoiodous acid	hoi
91	FHF	Hydrogen difluoride	fhf
92	H₂F₂	Hydrogen fluoride dimer	h2f2
93	CH₃I	methyl iodide	ch3i
94	SiH₃I	Silyl Iodide	sih3i
95	C₃H₃	Propargyl radical	propargyl
96	CuCN	Copper cyanide	cucn
97	HCNN	diazomethyl radical	hcnn
98	C₂H₅N	Aziridine	c2h5n
99	NH₂BHNH₂	diaminoborane	nh2bhnh2
100	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
101	BO₂	Boron dioxide	bo2
102	SiO₂	silicon dioxide	sio2
103	SCTe	Carbon sulfide Telluride	scte
104	TeO₂	Tellurium Dioxide	teo2
105	CS₂H⁺	Carbon disulfide, protonated	cs2h+
106	HNCO	Isocyanic acid	hnco
107	HNNO	nitrosoazane	hnno
108	HNO₂	Nitrous acid	hno2
109	CH₃CO	Acetyl radical	ch3co
110	CH₃CO^-	Acetyl anion	ch3co-
111	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
112	CH₃OOH	Methyl peroxide	ch3ooh
113	H₂OH₂CO	water formaldehyde dimer	h2oh2co
114	CH₃OHH₂O	methanol water dimer	ch3ohh2o
115	H₂OCH₃OH	water methanol dimer	h2och3oh
116	ICN	Cyanogen iodide	icn
117	MgCl₂	Magnesium dichloride	mgcl2
118	INO	Nitrosyl iodide	ino
119	CCl₂	dichloromethylene	ccl2
120	SiCl₂	Dichlorosilylene	sicl2
121	FOO	Dioxygen monofluoride radical	foo
122	ClOO	chloroperoxy radical	cloo
123	ClS₂	Sulfur chloride	cls2
124	NF₂	Difluoroamino radical	nf2
125	Cl₂O	Dichlorine monoxide	cl2o
126	I₃^-	triiodide	i3-
127	BHF₂	Difluoroborane	bhf2
128	BHCl₂	Borane, dichloro-	bhcl2
129	CH₂FI	fluoroiodomethane	ch2fi
130	CH₂ClI	chloroiodomethane	ch2cli
131	CH₂BrI	bromoiodomethane	ch2bri
132	CH₂I₂	Diiodomethane	ch2i2
133	CH₂CHF⁺	fluoroethene cation	ch2chf+
134	C₂H₃I	Vinyl iodide	c2h3i
135	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
136	C₂H₅I	Ethyl iodide	c2h5i
137	XeF₂	Xenon difluoride	xef2
138	H₂CCCCH₂	Butatriene	h2cccch2
139	CH₃CCCH₃	2-Butyne	c503173
140	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
141	B(CH₃)₃	trimethylborane	bme3
142	C(CH₃)₃	Tert-butyl radical	tbutyl
143	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
144	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
145	SiH(CH₃)₃	trimethylsilane	trimsi
146	P₄	Phosphorus tetramer	p4
147	C₃H₇N	Azetidine	azet
148	As(CH₃)₃	trimethyl arsine	tmas
149	Li₂O₂	dilithium dioxide	li2o2
150	B₂O₂	Diboron dioxide	b2o2
151	NO₃	Nitrogen trioxide	no3
152	TeO₃	Tellurium trioxide	teo3
153	C₂H₂CO	cyclopropenone	c2h2co
154	HCCCHO	2-propynal	hcccho
155	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
156	H₂CS₃	thiocarbonic acid	h2cs3
157	C₂H₃NO	Nitrosoethylene	c2h3no
158	C₃H₄O	2-Propyn-1-ol	c107197
159	C₃H₄O	Methylketene	c6004440
160	NH₂CONH₂⁺	Urea cation	urea+
161	NH₂CSNH₂	Thiourea	thiourea
162	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
163	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
164	HCOOHH₂O	Formic acid water dimer	hcoohh2o
165	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
166	C₂H₆O₂	1,2-Ethanediol	ethdiol
167	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
168	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
169	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
170	CH₃OC₂H₅	Ethane, methoxy-	etome
171	C₃H₇SH	1-Propanethiol	prsh
172	CH₃CHSHCH₃	2-Propanethiol	isoprsh
173	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
174	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
175	Na₂F₂	Sodium Fluoride Dimer	na2f2
176	Na₂Cl₂	Disodium dichloride	na2cl2
177	C₂Cl₂	dichloroacetylene	c2cl2
178	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
179	AlF₂Cl	Aluminum chloride difluoride	alclf2
180	AlFCl₂	Aluminum dichloride fluoride	alcl2f
181	AlCl₃	Aluminum trichloride	alcl3
182	AlBr₃	Aluminum Bromide	albr3
183	ClO₃	Chlorine trioxide	clo3
184	BrO₃^-	Bromate anion	bro3-
185	CF₃	Trifluoromethyl radical	cf3
186	CCl₃	Trichloromethyl radical	ccl3
187	CCl₃^-	Trichloromethyl anion	ccl3-
188	SbF₃	Antimony Trifluoride	sbf3
189	SbCl₃	Antimony Trichloride	sbcl3
190	AsBr₃	Arsenic tribromide	asbr3
191	NI₃	Nitrogen triiodide	ni3
192	PI₃	Phosphorus triiodide	pi3
193	ClSSCl	Disulfur dichloride	s2cl2
194	IF₃	iodone trifluoride	if3
195	CHF₂I	difluoroiodomethane	chf2i
196	CHFClI	fluorochloroiodomethane	chfcli
197	CHCl₂I	dichloroiodomethane	chcl2i
198	CHI₃	Iodoform	chi3
199	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
200	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
201	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
202	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
203	CH₂CFCH₃	2-fluoropropene	2fpro
204	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
205	C₅H₆	1,3-Cyclopentadiene	c542927
206	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
207	C₅H₆	3-Penten-1-yne, (E)-	c2004695
208	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
209	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
210	C₅H₆	Cyclopropylacetylene	c6746947
211	C₅H₇	1,3-pentadienyl radical	pdyl
212	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
213	C₅H₈	1,2-Pentadiene	c591957
214	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
215	C₅H₈	1,3-Pentadiene, (E)-	c2004708
216	C₅H₈	1,4-Pentadiene	c591935
217	C₅H₈	2,3-Pentadiene	c591968
218	C₅H₈	Cyclobutane, methylene-	c1120565
219	C₅H₈	Cyclopentene	c142290
220	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
221	C₅H₁₀	1-Butene, 2-methyl-	c563462
222	C₅H₁₀	2-Butene, 2-methyl-	c513359
223	C₅H₁₀	2-Pentene, (E)-	c646048
224	C₅H₁₀	2-Pentene, (Z)-	c627203
225	C₅H₁₀	Cyclopentane	c287923
226	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
227	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
228	C₅H₁₂	Butane, 2-methyl-	buta2
229	C₅H₁₂	Pentane	pentane
230	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
231	C₂H₃N₃	1H-1,2,4-Triazole	c288880
232	C₃H₄N₂	1H-Pyrazole	1hpyraz
233	C₄H₅N	(E)-2-Butenenitrile	c627269
234	C₄H₅N	(Z)-2-Butenenitrile	c1190767
235	C₄H₅N	2H-pyrrole	pyrrole2
236	C₄H₅N	3H-pyrrole	pyrrole3
237	C₄H₅N	Cyclopropanecarbonitrile	c5500210
238	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
239	C₃H₆N₂	3-Aminopropionitrile	c151188
240	C₅H₈	Bicyclo[2.1.0]pentane	c185944
241	C₅H₈	Spiropentane	c157404
242	C₄H₉N	Cyclobutylamine	cbam
243	C₄H₉N	Pyrrolidine	pyrrolidine
244	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
245	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
246	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
247	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
248	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
249	H₂SO₄	Sulfuric acid	h2so4
250	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
251	CH₃NO₃	Methyl nitrate	ch3no3
252	C₄H₄O⁺	Furan cation	furan+
253	C₄H₄S	Thiophene	furans
254	C₃H₄O₂	β–Propiolactone	beta
255	C₃H₄O₂	2-Propenoic acid	propenoic2
256	CH₂CHCONH₂	Acrylamide	c79061
257	CH₅N₃S	Hydrazinecarbothioamide	c79196
258	H₂NCH₂COOH	Glycine	glycine
259	C₄H₆O	Cyclobutanone	cbutone
260	C₄H₆O	Furan, 2,3-dihydro-	furan23h
261	CHOCHCHCH₃	2-Butenal	butenal2
262	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
263	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
264	C₂H₆N₂O	Urea, methyl-	c598505
265	C₃H₆O₂	1,3-Dioxolane	dioxolane
266	CH₃COOCH₃	methyl acetate	aame
267	C₃H₇NO	Propanamide	propanam
268	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
269	C₄H₈O	Cyclobutanol	c2919235
270	C₄H₈O	Furan, tetrahydro-	thf
271	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
272	CH₃COCH₂CH₃	2-Butanone	buta2one
273	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
274	CHOCH₂CH₂CH₃	Butanal	butanal
275	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
276	C₃H₈O₂	Methane, dimethoxy-	c109875
277	C₃H₈O₂	Propylene glycol	c57556
278	C₃H₈S₂	1,3-Propanedithiol	c109808
279	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
280	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
281	C₄H₁₀O	Propane, 2-methoxy-	c598538
282	C₄H₁₀O⁺	1-Butanol cation	butanol1+
283	C₂H₅SC₂H₅	Diethyl sulfide	etset
284	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
285	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
286	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
287	FNO₃	Fluorine nitrate	fno3
288	ClFO₃	Perchloryl fluoride	clfo3
289	SO₂Cl₂	Sulfuryl chloride	so2cl2
290	F₃NO	Nitrogen trifluoride oxide	f3no
291	F₃PO	Phosphoryl fluoride	pf3o
292	Cl₃PO	Phosphoryl chloride	pcl3o
293	CF₄	Carbon tetrafluoride	cf4
294	SiF₄	Silicon tetrafluoride	sif4
295	CFCl₃	Trichloromonofluoromethane	cfcl3
296	CCl₄⁺	Carbon tetrachloride cation	ccl4+
297	SiCl₄	Silane, tetrachloro-	sicl4
298	CF₃I	trifluoroiodomethane	cf3i
299	CCl₃I	trichloroiodomethane	ccl3i
300	CFClBrI	fluorochlorobromoiodomethane	cfclbri
301	CF₂I₂	difluorodiiodomethane	cf2i2
302	CCl₂I₂	dichlorodiiodomethane	ccl2i2
303	CBr₃I	tribromoiododmethane	cbr3i
304	CI₄	tetraiodomethane	ci4
305	SiI₄	silicon tetraiodide	sii4
306	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
307	CHClCCl₂	Trichloroethylene	chclccl2
308	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
309	HSO₃F	Fluorosulfonic acid	hso3f
310	CHClCCHCl	1,3-dichloroallene	chclcchcl
311	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
312	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
313	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
314	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
315	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
316	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
317	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
318	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
319	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
320	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
321	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
322	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
323	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
324	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
325	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
326	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
327	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
328	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
329	C₄H₉F	1-fluorobutane	butaf1
330	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
331	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
332	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
333	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
334	XeF₄	Xenon tetrafluoride	xef4
335	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
336	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
337	C₆H₅	phenyl	phenyl
338	C₆H₆	2,4-Hexadiyne	hexadiyne
339	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
340	C₆H₆⁺	Benzene cation	c6h6+
341	C₆H₈	(E)-hexa-1,3,5-triene	c821078
342	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
343	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
344	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
345	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
346	C₆H₈	3-Methylenecyclopentene	c930267
347	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
348	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
349	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
350	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
351	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
352	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
353	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
354	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
355	C₆H₁₀	1-Hexyne	hexyne1
356	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
357	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
358	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
359	C₆H₁₀	2-Hexyne	c764352
360	C₆H₁₀	cyclohexene	cyclohexene
361	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
362	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
363	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
364	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
365	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
366	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
367	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
368	C₆H₁₂	3-methylenepentane	c760214
369	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
370	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
371	C₆H₁₂	Cyclopentane, methyl-	c96377
372	C₆H₁₂	Ethylcyclobutane	c4806615
373	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
374	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
375	C₆H₁₄	Hexane	hexane
376	C₆H₁₄	Pentane, 2-methyl-	penta2
377	C₆H₁₄	Pentane, 3-methyl-	penta3
378	C₄N₂	2-Butynedinitrile	c4n2
379	C₃H₃N₃	1,3,5-Triazine	triazine135
380	CH₃N₅	5-Aminotetrazole	c4418615
381	C₄H₄N₂	1,3-Diazine	diazine13
382	C₄H₄N₂	Pyrazine	pyrazine
383	C₄H₄N₂	Pyridazine	pyridazine
384	C₄H₄N₂	Succinonitrile	c110612
385	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
386	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
387	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
388	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
389	C₅H₅N	E-2,4-pentadienenitrile	bdcn
390	C₅H₅N	Pyridine	pyridine
391	C₆H₆	Fulvene	fulvene
392	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
393	C₅H₇N	(E)-2-Pentenenitrile	c26294984
394	C₅H₇N	(E)-3-Pentenenitrile	c16529661
395	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
396	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
397	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
398	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
399	C₅H₉N	Pentanenitrile	c110598
400	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
401	C₅H₁₁N	Cyclopentanamine	cypentam
402	C₄H₁₂N₂	1,2-Butanediamine	c4426486
403	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
404	Li₂CO₃	Lithium Carbonate	li2co3
405	N₂O₄	Dinitrogen tetroxide	n2o4
406	C₄H₄O₂	2(5H)-Furanone	furanone
407	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
408	C₂H₄N₂O₂	Oxalamide	oxalamide
409	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
410	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
411	C₄H₅NO	3-Methylisoxazole	isox3m
412	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
413	C₄H₅NS	4-Methylthiazole	c693958
414	C₅H₆S	Thiophene, 2-methyl-	c554143
415	C₅H₆S	Thiophene, 3-methyl-	c616444
416	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
417	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
418	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
419	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
420	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
421	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
422	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
423	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
424	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
425	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
426	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
427	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
428	C₄H₇NO	2-Pyrrolidinone	c616455
429	C₄H₇NO	Methacrylamide	c79390
430	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
431	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
432	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
433	NH₂COOC₂H₅	Urethane	urethane
434	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
435	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
436	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
437	NH₂CONHC₂H₅	Urea, ethyl-	c625525
438	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
439	C₄H₈O₂	1,4-Dioxane	dioxan14
440	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
441	C₄H₈OS	s-Ethyl thioacetate	c625605
442	C₃H₈O₃	1,2,3-Propanetriol	glycerin
443	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
444	C₄H₉NO	Butanamide	c541355
445	C₄H₉NO	Propanamide, 2-methyl-	c563837
446	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
447	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
448	C₅H₁₀O	2-Pentanone	mpk
449	C₅H₁₀O	Cyclopentanol	c96413
450	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
451	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
452	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
453	C₅H₁₀S	Cyclopentanethiol	c1679078
454	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
455	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
456	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
457	C₄H₁₀O₂	1,3-Butanediol	budiol13
458	C₄H₁₀O₂	1,4-Butanediol	budiol14
459	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
460	C₄H₁₀OS	Diethyl sulfoxide	c70291
461	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
462	C₄H₁₁NO	Diethylhydroxylamine	c3710847
463	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
464	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
465	C₅H₁₂O	1-Pentanol	pentanol1
466	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
467	C₅H₁₂O	2-Pentanol	peol2
468	C₅H₁₂O	Butane, 1-methoxy-	meobu
469	C₅H₁₂O	Propane, 1-ethoxy-	proet
470	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
471	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
472	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
473	C₅H₁₂S	1-Pentanethiol	c110667
474	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
475	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
476	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
477	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
478	C₅H₁₂S	Ethyl propyl sulfide	c4110503
479	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
480	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
481	CF₃CN	Acetonitrile, trifluoro-	cf3cn
482	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
483	B₂F₄	Diboron tetrafluoride	b2f4
484	C₂F₄	Tetrafluoroethylene	c2f4
485	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
486	C₂FCl₃	fluorotrichloroethene	c2fcl3
487	C₂Cl₄	Tetrachloroethylene	c2cl4
488	PCl₅	Phosphorus pentachloride	pcl5
489	SbCl₅	Antimony pentachloride	sbcl5
490	BrF₅	bromine pentafluoride	brf5
491	IF₅	pentafluoroiodine	if5
492	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
493	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
494	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
495	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
496	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
497	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
498	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
499	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
500	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

AlH

aluminum monohydride

alh

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

Imidogen

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

TeH

Telluryl radical

teh

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Al₂

Aluminum diatomic

al2

Si₂

Silicon diatomic

si2

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

AlS

Aluminum sulfide

als

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

MgCl

magnesium monochloride

mgcl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

BCl

boron monochloride

bcl

AlI

Aluminum monoiodide

ali

CCl

carbon monochloride

ccl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

DOCl

Hypochlorous acid-d

docl

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

C₃H₃

Propargyl radical

propargyl

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

C₂H₅N

Aziridine

c2h5n

NH₂BHNH₂

diaminoborane

nh2bhnh2

100

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

101

BO₂

Boron dioxide

bo2

102

SiO₂

silicon dioxide

sio2

103

SCTe

Carbon sulfide Telluride

scte

104

TeO₂

Tellurium Dioxide

teo2

105

CS₂H⁺

Carbon disulfide, protonated

cs2h+

106

HNCO

Isocyanic acid

hnco

107

HNNO

nitrosoazane

hnno

108

HNO₂

Nitrous acid

hno2

109

CH₃CO

Acetyl radical

ch3co

110

CH₃CO^-

Acetyl anion

ch3co-

111

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

112

CH₃OOH

Methyl peroxide

ch3ooh

113

H₂OH₂CO

water formaldehyde dimer

h2oh2co

114

CH₃OHH₂O

methanol water dimer

ch3ohh2o

115

H₂OCH₃OH

water methanol dimer

h2och3oh

116

ICN

Cyanogen iodide

icn

117

MgCl₂

Magnesium dichloride

mgcl2

118

INO

Nitrosyl iodide

ino

119

CCl₂

dichloromethylene

ccl2

120

SiCl₂

Dichlorosilylene

sicl2

121

FOO

Dioxygen monofluoride radical

foo

122

ClOO

chloroperoxy radical

cloo

123

ClS₂

Sulfur chloride

cls2

124

NF₂

Difluoroamino radical

nf2

125

Cl₂O

Dichlorine monoxide

cl2o

126

I₃^-

triiodide

i3-

127

BHF₂

Difluoroborane

bhf2

128

BHCl₂

Borane, dichloro-

bhcl2

129

CH₂FI

fluoroiodomethane

ch2fi

130

CH₂ClI

chloroiodomethane

ch2cli

131

CH₂BrI

bromoiodomethane

ch2bri

132

CH₂I₂

Diiodomethane

ch2i2

133

CH₂CHF⁺

fluoroethene cation

ch2chf+

134

C₂H₃I

Vinyl iodide

c2h3i

135

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

136

C₂H₅I

Ethyl iodide

c2h5i

137

XeF₂

Xenon difluoride

xef2

138

H₂CCCCH₂

Butatriene

h2cccch2

139

CH₃CCCH₃

2-Butyne

c503173

140

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

141

B(CH₃)₃

trimethylborane

bme3

142

C(CH₃)₃

Tert-butyl radical

tbutyl

143

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

144

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

145

SiH(CH₃)₃

trimethylsilane

trimsi

146

P₄

Phosphorus tetramer

147

C₃H₇N

Azetidine

azet

148

As(CH₃)₃

trimethyl arsine

tmas

149

Li₂O₂

dilithium dioxide

li2o2

150

B₂O₂

Diboron dioxide

b2o2

151

NO₃

Nitrogen trioxide

no3

152

TeO₃

Tellurium trioxide

teo3

153

C₂H₂CO

cyclopropenone

c2h2co

154

HCCCHO

2-propynal

hcccho

155

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

156

H₂CS₃

thiocarbonic acid

h2cs3

157

C₂H₃NO

Nitrosoethylene

c2h3no

158

C₃H₄O

2-Propyn-1-ol

c107197

159

C₃H₄O

Methylketene

c6004440

160

NH₂CONH₂⁺

Urea cation

urea+

161

NH₂CSNH₂

Thiourea

thiourea

162

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

163

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

164

HCOOHH₂O

Formic acid water dimer

hcoohh2o

165

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

166

C₂H₆O₂

1,2-Ethanediol

ethdiol

167

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

168

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

169

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

170

CH₃OC₂H₅

Ethane, methoxy-

etome

171

C₃H₇SH

1-Propanethiol

prsh

172

CH₃CHSHCH₃

2-Propanethiol

isoprsh

173

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

174

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

175

Na₂F₂

Sodium Fluoride Dimer

na2f2

176

Na₂Cl₂

Disodium dichloride

na2cl2

177

C₂Cl₂

dichloroacetylene

c2cl2

178

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

179

AlF₂Cl

Aluminum chloride difluoride

alclf2

180

AlFCl₂

Aluminum dichloride fluoride

alcl2f

181

AlCl₃

Aluminum trichloride

alcl3

182

AlBr₃

Aluminum Bromide

albr3

183

ClO₃

Chlorine trioxide

clo3

184

BrO₃^-

Bromate anion

bro3-

185

CF₃

Trifluoromethyl radical

cf3

186

CCl₃

Trichloromethyl radical

ccl3

187

CCl₃^-

Trichloromethyl anion

ccl3-

188

SbF₃

Antimony Trifluoride

sbf3

189

SbCl₃

Antimony Trichloride

sbcl3

190

AsBr₃

Arsenic tribromide

asbr3

191

NI₃

Nitrogen triiodide

ni3

192

PI₃

Phosphorus triiodide

pi3

193

ClSSCl

Disulfur dichloride

s2cl2

194

IF₃

iodone trifluoride

if3

195

CHF₂I

difluoroiodomethane

chf2i

196

CHFClI

fluorochloroiodomethane

chfcli

197

CHCl₂I

dichloroiodomethane

chcl2i

198

CHI₃

Iodoform

chi3

199

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

200

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

201

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

202

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

203

CH₂CFCH₃

2-fluoropropene

2fpro

204

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

205

C₅H₆

1,3-Cyclopentadiene

c542927

206

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

207

C₅H₆

3-Penten-1-yne, (E)-

c2004695

208

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

209

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

210

C₅H₆

Cyclopropylacetylene

c6746947

211

C₅H₇

1,3-pentadienyl radical

pdyl

212

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

213

C₅H₈

1,2-Pentadiene

c591957

214

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

215

C₅H₈

1,3-Pentadiene, (E)-

c2004708

216

C₅H₈

1,4-Pentadiene

c591935

217

C₅H₈

2,3-Pentadiene

c591968

218

C₅H₈

Cyclobutane, methylene-

c1120565

219

C₅H₈

Cyclopentene

c142290

220

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

221

C₅H₁₀

1-Butene, 2-methyl-

c563462

222

C₅H₁₀

2-Butene, 2-methyl-

c513359

223

C₅H₁₀

2-Pentene, (E)-

c646048

224

C₅H₁₀

2-Pentene, (Z)-

c627203

225

C₅H₁₀

Cyclopentane

c287923

226

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

227

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

228

C₅H₁₂

Butane, 2-methyl-

buta2

229

C₅H₁₂

Pentane

pentane

230

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

231

C₂H₃N₃

1H-1,2,4-Triazole

c288880

232

C₃H₄N₂

1H-Pyrazole

1hpyraz

233

C₄H₅N

(E)-2-Butenenitrile

c627269

234

C₄H₅N

(Z)-2-Butenenitrile

c1190767

235

C₄H₅N

2H-pyrrole

pyrrole2

236

C₄H₅N

3H-pyrrole

pyrrole3

237

C₄H₅N

Cyclopropanecarbonitrile

c5500210

238

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

239

C₃H₆N₂

3-Aminopropionitrile

c151188

240

C₅H₈

Bicyclo[2.1.0]pentane

c185944

241

C₅H₈

Spiropentane

c157404

242

C₄H₉N

Cyclobutylamine

cbam

243

C₄H₉N

Pyrrolidine

pyrrolidine

244

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

245

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

246

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

247

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

248

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

249

H₂SO₄

Sulfuric acid

h2so4

250

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

251

CH₃NO₃

Methyl nitrate

ch3no3

252

C₄H₄O⁺

Furan cation

furan+

253

C₄H₄S

Thiophene

furans

254

C₃H₄O₂

β–Propiolactone

beta

255

C₃H₄O₂

2-Propenoic acid

propenoic2

256

CH₂CHCONH₂

Acrylamide

c79061

257

CH₅N₃S

Hydrazinecarbothioamide

c79196

258

H₂NCH₂COOH

Glycine

glycine

259

C₄H₆O

Cyclobutanone

cbutone

260

C₄H₆O

Furan, 2,3-dihydro-

furan23h

261

CHOCHCHCH₃

2-Butenal

butenal2

262

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

263

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

264

C₂H₆N₂O

Urea, methyl-

c598505

265

C₃H₆O₂

1,3-Dioxolane

dioxolane

266

CH₃COOCH₃

methyl acetate

aame

267

C₃H₇NO

Propanamide

propanam

268

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

269

C₄H₈O

Cyclobutanol

c2919235

270

C₄H₈O

Furan, tetrahydro-

thf

271

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

272

CH₃COCH₂CH₃

2-Butanone

buta2one

273

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

274

CHOCH₂CH₂CH₃

Butanal

butanal

275

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

276

C₃H₈O₂

Methane, dimethoxy-

c109875

277

C₃H₈O₂

Propylene glycol

c57556

278

C₃H₈S₂

1,3-Propanedithiol

c109808

279

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

280

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

281

C₄H₁₀O

Propane, 2-methoxy-

c598538

282

C₄H₁₀O⁺

1-Butanol cation

butanol1+

283

C₂H₅SC₂H₅

Diethyl sulfide

etset

284

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

285

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

286

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

287

FNO₃

Fluorine nitrate

fno3

288

ClFO₃

Perchloryl fluoride

clfo3

289

SO₂Cl₂

Sulfuryl chloride

so2cl2

290

F₃NO

Nitrogen trifluoride oxide

f3no

291

F₃PO

Phosphoryl fluoride

pf3o

292

Cl₃PO

Phosphoryl chloride

pcl3o

293

CF₄

Carbon tetrafluoride

cf4

294

SiF₄

Silicon tetrafluoride

sif4

295

CFCl₃

Trichloromonofluoromethane

cfcl3

296

CCl₄⁺

Carbon tetrachloride cation

ccl4+

297

SiCl₄

Silane, tetrachloro-

sicl4

298

CF₃I

trifluoroiodomethane

cf3i

299

CCl₃I

trichloroiodomethane

ccl3i

300

CFClBrI

fluorochlorobromoiodomethane

cfclbri

301

CF₂I₂

difluorodiiodomethane

cf2i2

302

CCl₂I₂

dichlorodiiodomethane

ccl2i2

303

CBr₃I

tribromoiododmethane

cbr3i

304

CI₄

tetraiodomethane

ci4

305

SiI₄

silicon tetraiodide

sii4

306

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

307

CHClCCl₂

Trichloroethylene

chclccl2

308

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

309

HSO₃F

Fluorosulfonic acid

hso3f

310

CHClCCHCl

1,3-dichloroallene

chclcchcl

311

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

312

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

313

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

314

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

315

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

316

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

317

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

318

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

319

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

320

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

321

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

322

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

323

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

324

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

325

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

326

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

327

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

328

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

329

C₄H₉F

1-fluorobutane

butaf1

330

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

331

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

332

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

333

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

334

XeF₄

Xenon tetrafluoride

xef4

335

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

336

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

337

C₆H₅

phenyl

338

C₆H₆

2,4-Hexadiyne

hexadiyne

339

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

340

C₆H₆⁺

Benzene cation

c6h6+

341

C₆H₈

(E)-hexa-1,3,5-triene

c821078

342

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

343

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

344

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

345

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

346

C₆H₈

3-Methylenecyclopentene

c930267

347

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

348

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

c30830207

349

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

350

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

351

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

352

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

353

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

354

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

355

C₆H₁₀

1-Hexyne

hexyne1

356

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

357

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

358

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

359

C₆H₁₀

2-Hexyne

c764352

360

C₆H₁₀

cyclohexene

361

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

362

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

363

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

364

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

365

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

366

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

367

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

368

C₆H₁₂

3-methylenepentane

c760214

369

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

370

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

371

C₆H₁₂

Cyclopentane, methyl-

c96377

372

C₆H₁₂

Ethylcyclobutane

c4806615

373

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

374

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

375

C₆H₁₄

Hexane

hexane

376

C₆H₁₄

Pentane, 2-methyl-

penta2

377

C₆H₁₄

Pentane, 3-methyl-

penta3

378

C₄N₂

2-Butynedinitrile

c4n2

379

C₃H₃N₃

1,3,5-Triazine

triazine135

380

CH₃N₅

5-Aminotetrazole

c4418615

381

C₄H₄N₂

1,3-Diazine

diazine13

382

C₄H₄N₂

Pyrazine

pyrazine

383

C₄H₄N₂

Pyridazine

pyridazine

384

C₄H₄N₂

Succinonitrile

c110612

385

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

386

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

387

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

388

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

389

C₅H₅N

E-2,4-pentadienenitrile

bdcn

390

C₅H₅N

Pyridine

pyridine

391

C₆H₆

Fulvene

fulvene

392

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

393

C₅H₇N

(E)-2-Pentenenitrile

c26294984

394

C₅H₇N

(E)-3-Pentenenitrile

c16529661

395

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

396

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

397

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

398

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

399

C₅H₉N

Pentanenitrile

c110598

400

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

401

C₅H₁₁N

Cyclopentanamine

cypentam

402

C₄H₁₂N₂

1,2-Butanediamine

c4426486

403

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

404

Li₂CO₃

Lithium Carbonate

li2co3

405

N₂O₄

Dinitrogen tetroxide

n2o4

406

C₄H₄O₂

2(5H)-Furanone

furanone

407

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

408

C₂H₄N₂O₂

Oxalamide

oxalamide

409

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

410

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

411

C₄H₅NO

3-Methylisoxazole

isox3m

412

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

413

C₄H₅NS

4-Methylthiazole

c693958

414

C₅H₆S

Thiophene, 2-methyl-

c554143

415

C₅H₆S

Thiophene, 3-methyl-

c616444

416

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

417

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

418

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

419

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

420

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

421

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

422

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

423

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

424

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

425

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

426

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

427

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

428

C₄H₇NO

2-Pyrrolidinone

c616455

429

C₄H₇NO

Methacrylamide

c79390

430

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

431

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

432

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

433

NH₂COOC₂H₅

Urethane

urethane

434

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

435

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

436

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

437

NH₂CONHC₂H₅

Urea, ethyl-

c625525

438

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

439

C₄H₈O₂

1,4-Dioxane

dioxan14

440

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

441

C₄H₈OS

s-Ethyl thioacetate

c625605

442

C₃H₈O₃

1,2,3-Propanetriol

glycerin

443

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

444

C₄H₉NO

Butanamide

c541355

445

C₄H₉NO

Propanamide, 2-methyl-

c563837

446

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

447

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

448

C₅H₁₀O

2-Pentanone

mpk

449

C₅H₁₀O

Cyclopentanol

c96413

450

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

451

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

452

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

453

C₅H₁₀S

Cyclopentanethiol

c1679078

454

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

455

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

456

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

457

C₄H₁₀O₂

1,3-Butanediol

budiol13

458

C₄H₁₀O₂

1,4-Butanediol

budiol14

459

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

460

C₄H₁₀OS

Diethyl sulfoxide

c70291

461

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

462

C₄H₁₁NO

Diethylhydroxylamine

c3710847

463

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

464

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

465

C₅H₁₂O

1-Pentanol

pentanol1

466

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

467

C₅H₁₂O

2-Pentanol

peol2

468

C₅H₁₂O

Butane, 1-methoxy-

meobu

469

C₅H₁₂O

Propane, 1-ethoxy-

proet

470

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

471

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

472

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

473

C₅H₁₂S

1-Pentanethiol

c110667

474

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

475

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

476

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

477

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

478

C₅H₁₂S

Ethyl propyl sulfide

c4110503

479

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

480

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

c6163640

481

CF₃CN

Acetonitrile, trifluoro-

cf3cn

482

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

483

B₂F₄

Diboron tetrafluoride

b2f4

484

C₂F₄

Tetrafluoroethylene

c2f4

485

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

486

C₂FCl₃

fluorotrichloroethene

c2fcl3

487

C₂Cl₄

Tetrachloroethylene

c2cl4

488

PCl₅

Phosphorus pentachloride

pcl5

489

SbCl₅

Antimony pentachloride

sbcl5

490

BrF₅

bromine pentafluoride

brf5

491

IF₅

pentafluoroiodine

if5

492

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

493

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

494

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

495

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

496

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

497

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

498

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

499

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

500

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

501

C₆H₅CH₂

benzyl radical

benzyl

502

C₆H₅CH₃

toluene

503

C₇H₈

cycloheptatriene

cht

504

C₇H₈

Quadricyclane

qucy

505

C₇H₁₆

3-methylhexane

hex3m

506

C₆H₇N

2-Methylpyridine

507

C₆H₅NH₂

aniline

508

C₆H₁₃N

2-Methylpiperidine

pip2m

509

N₂O₅

Dinitrogen pentoxide

n2o5

510

C₅H₅NO

2(1H)-Pyridinone

c72762006

511

C₅H₅NO

2(3H)-Pyridinone

c9000048

512

C₅H₅NO

2(5H)-Pyridinone

c9000037

513

C₅H₅NO

2-Pyridinol

c109104

514

C₅H₅NO

3(2H)-Pyridinone

c9000004

515

C₅H₅NO

3(4H)-Pyridinone

c9000026

516

C₅H₅NO

3(6H)-Pyridinone

c9000015

517

C₅H₅NO

3-Pyridinol

c109002

518

C₅H₅NO

4(1H)-Pryidinone

c9000060

519

C₅H₅NO

4(3H)-Pryidinone

c9000059

520

C₅H₅NO

4-Pyridinol

c626642

521

C₆H₅OH

phenol

522

C₆H₆O

2,4-Cyclohexadienone

c24599573

523

C₆H₅SH

Benzenethiol

phsh

524

C₄H₈O₂S

Sulfolane

sulfolane

525

CH(C₂H₃)₃

trivinyl methane

tvm

526

C₆H₁₀O

cyclohexanone

chexo

527

C₆H₁₂O

hexanal

c6h12o

528

F₂CCCF₂

tetrafluoroallene

pfa

529

CF₃COCl

trifluoroacetyl chloride

cf3cocl

530

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

531

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

532

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

533

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

534

C₆H₅F

Fluorobenzene

bzf

535

C₆H₅Cl

chlorobenzene

bzcl

536

C₆H₅CCH

phenylacetylene

phac

537

C₆H₅CHCH₂

Styrene

styrene

538

C₈H₈

cyclooctatetraene

cot

539

C₆H₅CH₂CH₃

Ethylbenzene

etbz

540

CH₃C₆H₄CH₃

meta-xylene

mxylene

541

CH₃C₆H₄CH₃

paraxylene

pxylene

542

C₈H₁₈

Octane

c8h18

543

C₄O₄^--

squarate dianion

c4o4--

544

S₈

Octasulfur

545

C₄H₄N₂O₂

Uracil

uracil

546

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

547

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

548

C₂F₆

hexafluoroethane

c2f6

549

IF₇

Iodine heptafluoride

if7

550

C₆H₄F₂

metadifluorobenzene

mdfb

551

C₆H₅NO₂

Nitrobenzene

c6h5no2

552

C₁₀H₁₆

adamantane

553

Fe(CO)₅

Iron pentacarbonyl

ipc

554

Fe(C₅H₅)₂

ferrocene

fecp2

555

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

556

C₁₂H₈

Acenaphthylene

acenaph

557

C₁₄H₁₀

Anthracene

anth

558

C₁₄H₁₀

Phenanthrene

phenanthrene

559

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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