CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca	Calcium atom	¹S	K_h
43	Ca^-	Calcium atom anion	²D	K_h
44	Ca⁺	Calcium atom cation	²S	K_h
45	Zn	Zinc atom	¹S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
57	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
58	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂	aluminum dihydride	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂⁺	methylene cation	²A₁	C_2v
132	CH₂⁺	methylene cation	²Π	D_∞h
133	SiH₂	silicon dihydride	¹A₁	C_2v
134	SiH₂	silicon dihydride	³B₁	C_2v
135	SiH₂^-	silicon dihydride anion	²B₁	C_2v
136	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
137	GeH₂	germylene	¹A₁	C_2v
138	GeH₂^-	germylene anion	²B₁	C_2v
139	CH₃	Methyl radical	²A₁	D_3h
140	CH₃^-	methyl anion	¹A₁	C_3v
141	CH₃⁺	methyl cation	¹A₁^'	D_3h
142	SiH₃	Silyl radical	²A₁	C_3v
143	SiH₃^-	Silyl anion	¹A₁	C_3v
144	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
145	GeH₃	Germyl radical	²A₁	C_3v
146	GeH₃⁺	germyl cation	¹A₁^'	D_3h
147	CD₄	methane-d4	¹A₁	T_d
148	CH₂D₂	methane-d2	¹A₁	C_2v
149	CH₃D	methane-d	¹A₁	C_3v
150	CH₄^-	Methane anion	²A₁	T_d
151	CH₄^-	Methane anion	²A₁	C_3v
152	CHD₃	methane-d3	¹A₁	C_3v
153	SiH₄	Silane	¹A₁	T_d
154	GeH₄	Germane	¹A₁	T_d
155	N	Nitrogen atom	⁴S	K_h
156	N^-	Nitrogen atom anion	³S	K_h
157	N⁺	Nitrogen atom cation	³P	K_h
158	P	Phosphorus atom	⁴S	K_h
159	P^-	Phosphorus atom anion	³P	K_h
160	P⁺	Phosphorus atom cation	³P	K_h
161	V	Vanadium atom	⁴F	K_h
162	V⁺	Vanadium atom cation	⁵D	K_h
163	As^-	Arsenic anion	³P	K_h
164	As⁺	Arsenic cation	³P	K_h
165	NH	Imidogen	³Σ^-	C_∞v
166	NH	Imidogen	¹Σ⁺	C_∞v
167	NH^-	Imidogen anion	²Π	C_∞v
168	NH⁺	imidogen cation	²Π	C_∞v
169	PH	phosphorus monohydride	³Σ^-	C_∞v
170	PH	phosphorus monohydride	¹Δ	C_∞v
171	PH^-	phosphorus monohydride anion	²Π	C_∞v
172	PH⁺	phosphorus monohydride cation	²Π	C_∞v
173	AsH	Arsenic monohydride	³Σ	C_∞v
174	AsH	Arsenic monohydride	¹Σ	C_∞v
175	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
176	ND₂	Amidogen-d2	²B₁	C_2v
177	NH₂	Amino radical	²B₁	C_2v
178	NH₂^-	amino anion	¹A₁	C_2v
179	NH₂⁺	Amino cation	³B₁	C_2v
180	NH₂⁺	Amino cation	¹A₁	C_2v
181	PH₂	Phosphino radical	²B₁	C_2v
182	PH₂^-	Phosphino anion	¹A₁	C_2v
183	PH₂⁺	Phosphino cation	¹A₁	C_2v
184	AsH₂	Arsenic dihydride	²A₁	C_2v
185	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
186	ND₃	Ammonia-d3	¹A₁	C_3v
187	NH₃	Ammonia	¹A₁	C_3v
188	NH₃^-	Ammonia anion	²A₁	C_3v
189	NH₃⁺	ammonia cation	²A₂^"	D_3h
190	PH₃	Phosphine	¹A₁	C_3v
191	PH₃⁺	Phosphine cation	²A₁	C_3v
192	AsH₃	Arsine	¹A₁	C_3v
193	NH₄⁺	ammonium cation	¹A₁	T_d
194	PH₄⁺	phosphonium cation
195	O	Oxygen atom	³S	K_h
196	O^-	Oxygen atom anion	²P	K_h
197	O⁺	Oxygen atom cation	⁴S	K_h
198	S	Sulfur atom	³P	K_h
199	S^-	Sulfur atom anion	²P	K_h
200	S⁺	Sulfur atom cation	⁴S	K_h
201	Se	Selenium atom	³P	K_h
202	Se^-	Selenium atom anion	²P	K_h
203	Se⁺	Selenium atom cation	⁴S	K_h
204	DO	Hydroxyl-d	²Π	C_∞v
205	OH	Hydroxyl radical	²Π	C_∞v
206	OH^-	hydroxide anion	¹Σ	C_∞v
207	OH⁺	hydoxyl cation	³Σ	C_∞v
208	OH⁺	hydoxyl cation	¹Σ	C_∞v
209	DS	Mercapto-d	²Π	C_∞v
210	HS	Mercapto radical	²Π	C_∞v
211	HS^-	mercapto anion	¹Σ	C_∞v
212	HS⁺	sulfur monohydride cation	³Σ	C_∞v
213	CrH	Chromium hydride	⁶Σ	C_∞v
214	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
215	HSe	Selenium monohydride	²Π	C_∞v
216	HSe^-	selenium monohydride anion	¹Σ	C_∞v
217	HSe⁺	selenium monohydride cation	³Σ	C_∞v
218	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
219	D₂O	Deuterium oxide	¹A₁	C_2v
220	H₂O	Water	¹A₁	C_2v
221	HDO	Water-d1	¹A₁	C_2v
222	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
223	H₂S	Hydrogen sulfide	¹A₁	C_2v
224	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
225	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
226	H₂Se	Hydrogen selenide	¹A₁	C_2v
227	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
228	H₃O⁺	hydronium cation	¹A₁	C_3v
229	H₃S⁺	Sulfonium cation	¹A₁	C_3v
230	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
231	F	Fluorine atom	²P	K_h
232	F^-	Fluorine atom anion	¹S	K_h
233	F⁺	Fluorine atom cation	³S	K_h
234	F⁺	Fluorine atom cation	¹D	K_h
235	Cl	Chlorine atom	²P	K_h
236	Cl^-	Chlorine atom anion	¹S	K_h
237	Cl⁺	Chlorine atom cation	³P	K_h
238	Cl⁺	Chlorine atom cation	¹D	K_h
239	Br	Bromine atom	²P	K_h
240	Br^-	Bromine atom anion	¹S	K_h
241	Br⁺	Bromine atom cation	³P	K_h
242	DF	Hydrofluoric acid-d	¹Σ	C_∞v
243	HF	Hydrogen fluoride	¹Σ	C_∞v
244	HF^-	hydrogen fluoride anion	²Σ	C_∞v
245	HF⁺	hydrogen fluoride cation	²Π	C_∞v
246	DCl	Hydrochloric acid-d	¹Σ	C_∞v
247	HCl	Hydrogen chloride	¹Σ	C_∞v
248	HCl^-	hydrogen chloride anion	²Σ	C_∞v
249	HCl⁺	hydrogen chloride cation	²Π	C_∞v
250	HBr	hydrogen bromide	¹Σ	C_∞v
251	HBr^-	hydrogen bromide anion	²Σ	C_∞v
252	HBr⁺	hydrogen bromide cation	²Π	C_∞v
253	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
254	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
255	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
256	Ne	Neon atom	¹S	K_h
257	Ne^-	Neon atom anion	²S	K_h
258	Ne⁺	Neon atom cation	²P	K_h
259	Ar	Argon atom	¹S	K_h
260	Ar^-	Argon atom anion	²S	K_h
261	Ar⁺	Argon atom cation	²P	K_h
262	Kr	Krypton atom	¹S	K_h
263	Kr⁺	Krypton cation	²P	K_h
264	NeH	neon hydrogen	²Σ	C_∞v
265	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
266	ArH⁺	Argon hydride cation	¹Σ	C_∞v
267	KrH⁺	Protonated Krypton	¹Σ	C_∞v
268	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
269	Li₂	Lithium diatomic	¹Σ_g	D_∞v
270	NaLi	lithium sodium	¹Σ	C_∞v
271	NaLi^-	lithium sodium anion	²Σ	C_∞v
272	NaLi⁺	lithium sodium cation	²Σ	C_∞v
273	LiK	Lithium Potassium	¹Σ	C_∞v
274	Na₂	Sodium diatomic	¹Σ_g	D_∞h
275	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
276	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
277	NaK	Sodium Potassium	¹Σ	C_∞v
278	NaK⁺	Sodium Potassium diatomic cation		1
279	K₂	Potassium diatomic	¹Σ_g	D_∞h
280	LiBe	Lithium Beryllium	²Σ	C_∞v
281	LiMg	Lithium magnesium	²Σ	C_∞v
282	NaBe	Sodium Beryllium	²Σ	C_∞v
283	NaMg	Sodium Magnesium	²Σ	C_∞v
284	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
285	Be₂	Beryllium diatomic	³Π_g	D_∞h
286	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
287	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
288	BeMg	Beryllium Magnesium	¹Σ	C_∞v
289	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
290	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
291	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
292	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
293	LiB	Lithium boride	³Π	C_∞v
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂⁺	Boron diatomic cation	²Π	D_∞h
300	BAl	Boron Aluminum	³Σ	C_∞v
301	Al₂	Aluminum diatomic	³Σ_g	D_∞h
302	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
303	BGa	Boron Gallium	³Σ	C_∞v
304	AlGa	Aluminum Gallium	³Σ	C_∞v
305	AlGa	Aluminum Gallium	¹Σ	C_∞v
306	Ga₂	Gallium diatomic	³P_iu
307	LiBH₄	Lithium borohydride	¹A₁	C_3v
308	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
309	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
310	B₂H₆	Diborane	¹A_g	D_2h
311	Al₂H₆	dialane	¹A_G	D_2h
312	Ga₂H₆	digallane	¹A_G	D_2h
313	LiC	Lithium Carbide	⁴Σ	C_∞v
314	BeC	Beryllium Carbide	³Σ^-	C_∞v
315	BeC	Beryllium Carbide
316	BC	boron monocarbide	⁴Σ^-	C_∞v
317	BC^-	boron monocarbide anion	³Π_u	C_∞v
318	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
319	BC⁺	boron monocarbide cation	³Σ	C_∞v
320	BC⁺	boron monocarbide cation	¹Σ	C_∞v
321	AlC	Aluminum carbide	⁴Σ	C_∞v
322	BSi	Boron silicide	⁴Σ	C_∞v
323	BSi	Boron silicide	²Σ	C_∞v
324	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
325	C₂	Carbon diatomic	³Π_u	D_∞h
326	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
327	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
328	SiC	silicon monocarbide	³Σ	C_∞v
329	SiC	silicon monocarbide	¹Σ	C_∞v
330	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
331	SiC⁺	silicon monocarbide cation	²Π	C_∞v
332	Si₂	Silicon diatomic	³Σ_g	D_∞h
333	Si₂	Silicon diatomic	¹Σ_g	D_∞h
334	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
335	Si₂⁺	silcon diatomic cation	²Π	D_∞h
336	GeC	Germanium monocarbide	¹Σ	C_∞v
337	GeC	Germanium monocarbide
338	Ge₂	Germanium diatomic	³Σ_g	D_∞h
339	C₂H	Ethynyl radical	²Σ	C_∞v
340	C₂H	Ethynyl radical
341	C₂H^-	Ethynyl anion	¹Σ	C_∞v
342	C₂H⁺	Ethynyl cation	³Π	C_∞v
343	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
344	ZnCH₂	Zinc methylene	³B₁	C_2v
345	ZnCH₂	Zinc methylene	¹A₁	C_2v
346	ZnCH₂	Zinc methylene	¹A^'	C_s
347	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
348	CCH₂	vinylidene	³B₂	C_2v
349	CH₃Li	methyl lithium	¹A₁	C_3v
350	ZnCH₃	Zinc monomethyl	²A₁	C_3v
351	CH₂BH	methyleneborane	¹A₁	C_2v
352	C₂H₃	vinyl	²A^'	C_s
353	C₂H₃^-	vinyl anion	¹A^'	C_s
354	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
355	C₂H₄^-	Ethylene anion	²A_g	C_2h
356	C₂H₄⁺	Ethylene cation	²B₃	D₂
357	CH₃CH	methylmethylene	³A^"	C_s
358	CH₂SiH₂	silaethylene	¹A₁	C_2v
359	CH₃BH₂	methylborane	¹A^'	C_s
360	C₂H₅	Ethyl radical	²A^'	C_s
361	C₂H₅^-	Ethyl anion	¹A^'	C_s
362	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
363	C₂H₆	Ethane	¹A_1g	D_3d
364	C₂H₆	Ethane	¹A₁^'	D_3h
365	C₂H₆⁺	ethane cation	²B_g	C_2h
366	C₂H₆⁺	ethane cation	²A_g	C_i
367	CH₃SiH₃	methyl silane	¹A₁	C₃
368	Si₂H₆	disilane	¹E_u	D_3d
369	GeH₃CH₃	methyl germane	¹A₁	C_3v
370	C₂H₇⁺	Ethane, protonated	¹A	C₂
371	LiN	Lithium Nitride	³Σ	C_∞v
372	LiN	Lithium Nitride	¹Σ	C_∞v
373	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
374	BeN	Beryllium mononitride	⁴Σ	C_∞v
375	BeN	Beryllium mononitride	²Π	C_∞v
376	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
377	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
378	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
379	AlN^-	aluminum mononitride anion	²Σ	C_∞v
380	AlN⁺	aluminum mononitride cation	²Π	C_∞v
381	BP	Boron monophosphide	³Π	C_∞v
382	BP	Boron monophosphide	¹Σ	C_∞v
383	AlP	Aluminum monophosphide	³Σ	C_∞v
384	AlP	Aluminum monophosphide	³Π	C_∞v
385	AlP	Aluminum monophosphide	¹Σ	C_∞v
386	GaN	Gallium mononitride	³Π	C_∞v
387	GaN	Gallium mononitride	¹Σ	C_∞v
388	GaP	Gallium monophosphide	³Σ	C_∞v
389	GaP	Gallium monophosphide	¹Σ	C_∞v
390	GaAs	Gallium arsenide	³Π
391	GaAs	Gallium arsenide	¹Σ
392	BN	boron nitride	³Π	C_∞v
393	BN	boron nitride	¹Σ	C_∞v
394	AlN	Aluminum nitride	³Π_i	C_∞v
395	AlN	Aluminum nitride	¹Σ	C_∞v
396	CN	Cyano radical	²Σ	C_∞v
397	CN^-	cyanide anion	¹Σ	C_∞v
398	CN⁺	Cyano cation	¹Σ	C_∞v
399	CP	Carbon monophosphide	²Σ	C_∞v
400	CP^-	carbon monophosphide anion	¹Σ	C_∞v
401	CP⁺	carbon monophosphide cation	³Σ	C_∞v
402	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
403	SiN	Silicon nitride	²Σ	C_∞v
404	SiN^-	silicon mononitride anion	¹Σ	C_∞v
405	SiN⁺	silicon mononitride cation	³Π	C_∞v
406	SiP	Silicon monophosphide	²Π	C_∞v
407	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
408	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
409	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
410	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
411	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
412	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
413	PN	Phosphorus mononitride	¹Σ	C_∞v
414	PN^-	phosphorus nitride anion	²Π	C_∞v
415	PN⁺	phosphorus nitride cation	²Π	C_∞v
416	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
417	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
418	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
419	AsN	Arsenic mononitride	¹Σ	C_∞v
420	AsP	Arsenic monophosphide	¹Σ	C_∞v
421	As₂	Arsenic diatomic	¹Σ_g	D_∞h
422	HNB	hydrogen nitrogen boron	²Σ	C_∞v
423	HNC	hydrogen isocyanide	¹Σ	C_∞v
424	HCN	Hydrogen cyanide	¹Σ	C_∞v
425	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
426	HCP	Phosphaethyne	¹Σ	C_∞v
427	NNH	Dinitrogen monohydride	²A^'	C_s
428	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
429	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
430	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
431	HBNH	Boranimine	¹Σ	C_∞v
432	CNH₂	Aminomethylidyne radical	²B₂	C_2v
433	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
434	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
435	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
436	HCNH	methyleneazane	²A^'	CS cis
437	HCNH	methyleneazane	²A^'	CS trans
438	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
439	N₂H₂	(E)-diazene	¹A_g	C_2h
440	N₂H₂	(Z)-Diazene	¹A₁	C_2v
441	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
442	CH₂NH	Methanimine	¹A^'	C_s
443	CH₂PH	Phosphaethene	¹A^'	C_s
444	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
445	N₂H₄⁺	hydrazine cation	²A_G	C_2h
446	P₂H₄	Diphosphine	¹A	C₂
447	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
448	CH₃PH₂	Methyl phosphine	¹A^'	C_s
449	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
450	BH₃NH₃	borane ammonia	¹A₁	C_3v
451	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
452	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
453	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
454	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
455	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
456	LiO	lithium oxide	²Σ	C_∞v
457	LiO^-	lithium oxide anion	¹Σ	C_∞v
458	LiO^-	lithium oxide anion	³Σ	C_∞v
459	LiO⁺	lithium oxide cation	³Σ	C_∞v
460	LiO⁺	lithium oxide cation	¹Σ	C_∞v
461	LiS	Lithium monosulfide	²Π	C_∞v
462	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
463	NaO	sodium monoxide	²Σ	C_∞v
464	NaO^-	sodium oxide anion	¹Σ	C_∞v
465	NaO⁺	sodium oxide cation	³Σ	C_∞v
466	KO	Potassium monoxide	²Σ	C_∞v
467	KO⁺	Potassium monoxide cation	³Σ	C_∞v
468	NaS	Sodium sulfide	²Π	C_∞v
469	CuO	Copper Monoxide	²Π	C_∞v
470	BeO	beryllium oxide	¹Σ	C_∞v
471	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
472	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
473	BeS	beryllium sulfide	¹Σ	C_∞v
474	MgO	magnesium oxide	¹Σ⁺	C_∞v
475	MgO^-	magnesium oxide anion	²Σ	C_∞v
476	MgO⁺	magnesium oxide cation	²Π	C_∞v
477	CaO	Calcium monoxide	¹Σ	C_∞v
478	MgS	magnesium sulfide	¹Σ	C_∞v
479	MgS^-	magnesium sulfide anion	²Σ	C_∞v
480	MgS⁺	magnesium sulfide cation	²Π	C_∞v
481	CaS	Calcium sulfide	¹Σ	C_∞v
482	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
483	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
484	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
485	BO	boron monoxide	²Σ	C_∞v
486	BO^-	boron monoxide anion	¹Σ	C_∞v
487	AlO	Aluminum monoxide	²Σ	C_∞v
488	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
489	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
490	BS	boron sulfide	²Σ	C_∞v
491	BS^-	boron monosulfide anion	¹Σ	C_∞v
492	BS⁺	boron monosulfide cation	¹Σ	C_∞v
493	AlS	Aluminum sulfide	²Σ	C_∞v
494	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
495	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
496	ScO	Scandium monoxide	²Σ	C_∞v
497	GaO	Gallium monoxide	²Σ	C_∞v
498	CO	Carbon monoxide	¹Σ	C_∞v
499	CO	Carbon monoxide	³Π	C_∞v
500	CO^-	carbon monoxide anion	²Π	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

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 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

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

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

AlH

aluminum monohydride

¹Σ

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

²A₁

C_2v

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

²A₁

C_2v

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

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

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 cation

²A₁

C_2v

132

CH₂⁺

methylene cation

²Π

D_∞h

133

SiH₂

silicon dihydride

¹A₁

C_2v

134

SiH₂

silicon dihydride

³B₁

C_2v

135

SiH₂^-

silicon dihydride anion

²B₁

C_2v

136

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

137

GeH₂

germylene

¹A₁

C_2v

138

GeH₂^-

germylene anion

²B₁

C_2v

139

CH₃

Methyl radical

²A₁

D_3h

140

CH₃^-

methyl anion

¹A₁

C_3v

141

CH₃⁺

methyl cation

¹A₁^'

D_3h

142

SiH₃

Silyl radical

²A₁

C_3v

143

SiH₃^-

Silyl anion

¹A₁

C_3v

144

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

145

GeH₃

Germyl radical

²A₁

C_3v

146

GeH₃⁺

germyl cation

¹A₁^'

D_3h

147

CD₄

methane-d4

¹A₁

T_d

148

CH₂D₂

methane-d2

¹A₁

C_2v

149

CH₃D

methane-d

¹A₁

C_3v

150

CH₄^-

Methane anion

²A₁

T_d

151

CH₄^-

Methane anion

²A₁

C_3v

152

CHD₃

methane-d3

¹A₁

C_3v

153

SiH₄

Silane

¹A₁

T_d

154

GeH₄

Germane

¹A₁

T_d

155

Nitrogen atom

⁴S

K_h

156

N^-

Nitrogen atom anion

³S

K_h

157

N⁺

Nitrogen atom cation

³P

K_h

158

Phosphorus atom

⁴S

K_h

159

P^-

Phosphorus atom anion

³P

K_h

160

P⁺

Phosphorus atom cation

³P

K_h

161

Vanadium atom

⁴F

K_h

162

V⁺

Vanadium atom cation

⁵D

K_h

163

As^-

Arsenic anion

³P

K_h

164

As⁺

Arsenic cation

³P

K_h

165

Imidogen

³Σ^-

C_∞v

166

Imidogen

¹Σ⁺

C_∞v

167

NH^-

Imidogen anion

²Π

C_∞v

168

NH⁺

imidogen cation

²Π

C_∞v

169

phosphorus monohydride

³Σ^-

C_∞v

170

phosphorus monohydride

¹Δ

C_∞v

171

PH^-

phosphorus monohydride anion

²Π

C_∞v

172

PH⁺

phosphorus monohydride cation

²Π

C_∞v

173

AsH

Arsenic monohydride

³Σ

C_∞v

174

AsH

Arsenic monohydride

¹Σ

C_∞v

175

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

176

ND₂

Amidogen-d2

²B₁

C_2v

177

NH₂

Amino radical

²B₁

C_2v

178

NH₂^-

amino anion

¹A₁

C_2v

179

NH₂⁺

Amino cation

³B₁

C_2v

180

NH₂⁺

Amino cation

¹A₁

C_2v

181

PH₂

Phosphino radical

²B₁

C_2v

182

PH₂^-

Phosphino anion

¹A₁

C_2v

183

PH₂⁺

Phosphino cation

¹A₁

C_2v

184

AsH₂

Arsenic dihydride

²A₁

C_2v

185

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

186

ND₃

Ammonia-d3

¹A₁

C_3v

187

NH₃

Ammonia

¹A₁

C_3v

188

NH₃^-

Ammonia anion

²A₁

C_3v

189

NH₃⁺

ammonia cation

²A₂^"

D_3h

190

PH₃

Phosphine

¹A₁

C_3v

191

PH₃⁺

Phosphine cation

²A₁

C_3v

192

AsH₃

Arsine

¹A₁

C_3v

193

NH₄⁺

ammonium cation

¹A₁

T_d

194

PH₄⁺

phosphonium cation

195

Oxygen atom

³S

K_h

196

O^-

Oxygen atom anion

²P

K_h

197

O⁺

Oxygen atom cation

⁴S

K_h

198

Sulfur atom

³P

K_h

199

S^-

Sulfur atom anion

²P

K_h

200

S⁺

Sulfur atom cation

⁴S

K_h

201

Selenium atom

³P

K_h

202

Se^-

Selenium atom anion

²P

K_h

203

Se⁺

Selenium atom cation

⁴S

K_h

204

Hydroxyl-d

²Π

C_∞v

205

Hydroxyl radical

²Π

C_∞v

206

OH^-

hydroxide anion

¹Σ

C_∞v

207

OH⁺

hydoxyl cation

³Σ

C_∞v

208

OH⁺

hydoxyl cation

¹Σ

C_∞v

209

Mercapto-d

²Π

C_∞v

210

Mercapto radical

²Π

C_∞v

211

HS^-

mercapto anion

¹Σ

C_∞v

212

HS⁺

sulfur monohydride cation

³Σ

C_∞v

213

CrH

Chromium hydride

⁶Σ

C_∞v

214

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

215

HSe

Selenium monohydride

²Π

C_∞v

216

HSe^-

selenium monohydride anion

¹Σ

C_∞v

217

HSe⁺

selenium monohydride cation

³Σ

C_∞v

218

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

219

D₂O

Deuterium oxide

¹A₁

C_2v

220

H₂O

Water

¹A₁

C_2v

221

HDO

Water-d1

¹A₁

C_2v

222

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

223

H₂S

Hydrogen sulfide

¹A₁

C_2v

224

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

225

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

226

H₂Se

Hydrogen selenide

¹A₁

C_2v

227

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

228

H₃O⁺

hydronium cation

¹A₁

C_3v

229

H₃S⁺

Sulfonium cation

¹A₁

C_3v

230

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

231

Fluorine atom

²P

K_h

232

F^-

Fluorine atom anion

¹S

K_h

233

F⁺

Fluorine atom cation

³S

K_h

234

F⁺

Fluorine atom cation

¹D

K_h

235

Chlorine atom

²P

K_h

236

Cl^-

Chlorine atom anion

¹S

K_h

237

Cl⁺

Chlorine atom cation

³P

K_h

238

Cl⁺

Chlorine atom cation

¹D

K_h

239

Bromine atom

²P

K_h

240

Br^-

Bromine atom anion

¹S

K_h

241

Br⁺

Bromine atom cation

³P

K_h

242

Hydrofluoric acid-d

¹Σ

C_∞v

243

Hydrogen fluoride

¹Σ

C_∞v

244

HF^-

hydrogen fluoride anion

²Σ

C_∞v

245

HF⁺

hydrogen fluoride cation

²Π

C_∞v

246

DCl

Hydrochloric acid-d

¹Σ

C_∞v

247

HCl

Hydrogen chloride

¹Σ

C_∞v

248

HCl^-

hydrogen chloride anion

²Σ

C_∞v

249

HCl⁺

hydrogen chloride cation

²Π

C_∞v

250

HBr

hydrogen bromide

¹Σ

C_∞v

251

HBr^-

hydrogen bromide anion

²Σ

C_∞v

252

HBr⁺

hydrogen bromide cation

²Π

C_∞v

253

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

254

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

255

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

256

Neon atom

¹S

K_h

257

Ne^-

Neon atom anion

²S

K_h

258

Ne⁺

Neon atom cation

²P

K_h

259

Argon atom

¹S

K_h

260

Ar^-

Argon atom anion

²S

K_h

261

Ar⁺

Argon atom cation

²P

K_h

262

Krypton atom

¹S

K_h

263

Kr⁺

Krypton cation

²P

K_h

264

NeH

neon hydrogen

²Σ

C_∞v

265

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

266

ArH⁺

Argon hydride cation

¹Σ

C_∞v

267

KrH⁺

Protonated Krypton

¹Σ

C_∞v

268

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

269

Li₂

Lithium diatomic

¹Σ_g

D_∞v

270

NaLi

lithium sodium

¹Σ

C_∞v

271

NaLi^-

lithium sodium anion

²Σ

C_∞v

272

NaLi⁺

lithium sodium cation

²Σ

C_∞v

273

LiK

Lithium Potassium

¹Σ

C_∞v

274

Na₂

Sodium diatomic

¹Σ_g

D_∞h

275

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

276

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

277

NaK

Sodium Potassium

¹Σ

C_∞v

278

NaK⁺

Sodium Potassium diatomic cation

279

K₂

Potassium diatomic

¹Σ_g

D_∞h

280

LiBe

Lithium Beryllium

²Σ

C_∞v

281

LiMg

Lithium magnesium

²Σ

C_∞v

282

NaBe

Sodium Beryllium

²Σ

C_∞v

283

NaMg

Sodium Magnesium

²Σ

C_∞v

284

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

285

Be₂

Beryllium diatomic

³Π_g

D_∞h

286

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

287

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

288

BeMg

Beryllium Magnesium

¹Σ

C_∞v

289

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

290

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

291

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

292

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

293

LiB

Lithium boride

³Π

C_∞v

294

NaAl

Sodium aluminum

¹Σ

C_∞v

295

BeB

Beryllium monoboride

²Π

C_∞v

296

B₂

Boron diatomic

³Σ_g

D_∞h

297

B₂

Boron diatomic

¹Σ_g

D_∞h

298

B₂

Boron diatomic

⁵Σ_u

D_∞h

299

B₂⁺

Boron diatomic cation

²Π

D_∞h

300

BAl

Boron Aluminum

³Σ

C_∞v

301

Al₂

Aluminum diatomic

³Σ_g

D_∞h

302

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

303

BGa

Boron Gallium

³Σ

C_∞v

304

AlGa

Aluminum Gallium

³Σ

C_∞v

305

AlGa

Aluminum Gallium

¹Σ

C_∞v

306

Ga₂

Gallium diatomic

³P_iu

307

LiBH₄

Lithium borohydride

¹A₁

C_3v

308

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

309

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

310

B₂H₆

Diborane

¹A_g

D_2h

311

Al₂H₆

dialane

¹A_G

D_2h

312

Ga₂H₆

digallane

¹A_G

D_2h

313

LiC

Lithium Carbide

⁴Σ

C_∞v

314

BeC

Beryllium Carbide

³Σ^-

C_∞v

315

BeC

Beryllium Carbide

316

boron monocarbide

⁴Σ^-

C_∞v

317

BC^-

boron monocarbide anion

³Π_u

C_∞v

318

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

319

BC⁺

boron monocarbide cation

³Σ

C_∞v

320

BC⁺

boron monocarbide cation

¹Σ

C_∞v

321

AlC

Aluminum carbide

⁴Σ

C_∞v

322

BSi

Boron silicide

⁴Σ

C_∞v

323

BSi

Boron silicide

²Σ

C_∞v

324

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

325

C₂

Carbon diatomic

³Π_u

D_∞h

326

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

327

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

328

SiC

silicon monocarbide

³Σ

C_∞v

329

SiC

silicon monocarbide

¹Σ

C_∞v

330

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

331

SiC⁺

silicon monocarbide cation

²Π

C_∞v

332

Si₂

Silicon diatomic

³Σ_g

D_∞h

333

Si₂

Silicon diatomic

¹Σ_g

D_∞h

334

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

335

Si₂⁺

silcon diatomic cation

²Π

D_∞h

336

GeC

Germanium monocarbide

¹Σ

C_∞v

337

GeC

Germanium monocarbide

338

Ge₂

Germanium diatomic

³Σ_g

D_∞h

339

C₂H

Ethynyl radical

²Σ

C_∞v

340

C₂H

Ethynyl radical

341

C₂H^-

Ethynyl anion

¹Σ

C_∞v

342

C₂H⁺

Ethynyl cation

³Π

C_∞v

343

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

344

ZnCH₂

Zinc methylene

³B₁

C_2v

345

ZnCH₂

Zinc methylene

¹A₁

C_2v

346

ZnCH₂

Zinc methylene

¹A^'

C_s

347

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

348

CCH₂

vinylidene

³B₂

C_2v

349

CH₃Li

methyl lithium

¹A₁

C_3v

350

ZnCH₃

Zinc monomethyl

²A₁

C_3v

351

CH₂BH

methyleneborane

¹A₁

C_2v

352

C₂H₃

vinyl

²A^'

C_s

353

C₂H₃^-

vinyl anion

¹A^'

C_s

354

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

355

C₂H₄^-

Ethylene anion

²A_g

C_2h

356

C₂H₄⁺

Ethylene cation

²B₃

D₂

357

CH₃CH

methylmethylene

³A^"

C_s

358

CH₂SiH₂

silaethylene

¹A₁

C_2v

359

CH₃BH₂

methylborane

¹A^'

C_s

360

C₂H₅

Ethyl radical

²A^'

C_s

361

C₂H₅^-

Ethyl anion

¹A^'

C_s

362

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

363

C₂H₆

Ethane

¹A_1g

D_3d

364

C₂H₆

Ethane

¹A₁^'

D_3h

365

C₂H₆⁺

ethane cation

²B_g

C_2h

366

C₂H₆⁺

ethane cation

²A_g

C_i

367

CH₃SiH₃

methyl silane

¹A₁

C₃

368

Si₂H₆

disilane

¹E_u

D_3d

369

GeH₃CH₃

methyl germane

¹A₁

C_3v

370

C₂H₇⁺

Ethane, protonated

¹A

C₂

371

LiN

Lithium Nitride

³Σ

C_∞v

372

LiN

Lithium Nitride

¹Σ

C_∞v

373

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

374

BeN

Beryllium mononitride

⁴Σ

C_∞v

375

BeN

Beryllium mononitride

²Π

C_∞v

376

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

377

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

378

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

379

AlN^-

aluminum mononitride anion

²Σ

C_∞v

380

AlN⁺

aluminum mononitride cation

²Π

C_∞v

381

Boron monophosphide

³Π

C_∞v

382

Boron monophosphide

¹Σ

C_∞v

383

AlP

Aluminum monophosphide

³Σ

C_∞v

384

AlP

Aluminum monophosphide

³Π

C_∞v

385

AlP

Aluminum monophosphide

¹Σ

C_∞v

386

GaN

Gallium mononitride

³Π

C_∞v

387

GaN

Gallium mononitride

¹Σ

C_∞v

388

GaP

Gallium monophosphide

³Σ

C_∞v

389

GaP

Gallium monophosphide

¹Σ

C_∞v

390

GaAs

Gallium arsenide

³Π

391

GaAs

Gallium arsenide

¹Σ

392

boron nitride

³Π

C_∞v

393

boron nitride

¹Σ

C_∞v

394

AlN

Aluminum nitride

³Π_i

C_∞v

395

AlN

Aluminum nitride

¹Σ

C_∞v

396

Cyano radical

²Σ

C_∞v

397

CN^-

cyanide anion

¹Σ

C_∞v

398

CN⁺

Cyano cation

¹Σ

C_∞v

399

Carbon monophosphide

²Σ

C_∞v

400

CP^-

carbon monophosphide anion

¹Σ

C_∞v

401

CP⁺

carbon monophosphide cation

³Σ

C_∞v

402

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

403

SiN

Silicon nitride

²Σ

C_∞v

404

SiN^-

silicon mononitride anion

¹Σ

C_∞v

405

SiN⁺

silicon mononitride cation

³Π

C_∞v

406

SiP

Silicon monophosphide

²Π

C_∞v

407

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

408

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

409

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

410

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

411

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

412

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

413

Phosphorus mononitride

¹Σ

C_∞v

414

PN^-

phosphorus nitride anion

²Π

C_∞v

415

PN⁺

phosphorus nitride cation

²Π

C_∞v

416

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

417

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

418

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

419

AsN

Arsenic mononitride

¹Σ

C_∞v

420

AsP

Arsenic monophosphide

¹Σ

C_∞v

421

As₂

Arsenic diatomic

¹Σ_g

D_∞h

422

HNB

hydrogen nitrogen boron

²Σ

C_∞v

423

HNC

hydrogen isocyanide

¹Σ

C_∞v

424

HCN

Hydrogen cyanide

¹Σ

C_∞v

425

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

426

HCP

Phosphaethyne

¹Σ

C_∞v

427

NNH

Dinitrogen monohydride

²A^'

C_s

428

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

429

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

430

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

431

HBNH

Boranimine

¹Σ

C_∞v

432

CNH₂

Aminomethylidyne radical

²B₂

C_2v

433

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

434

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

435

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

436

HCNH

methyleneazane

²A^'

CS cis

437

HCNH

methyleneazane

²A^'

CS trans

438

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

439

N₂H₂

(E)-diazene

¹A_g

C_2h

440

N₂H₂

(Z)-Diazene

¹A₁

C_2v

441

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

442

CH₂NH

Methanimine

¹A^'

C_s

443

CH₂PH

Phosphaethene

¹A^'

C_s

444

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

445

N₂H₄⁺

hydrazine cation

²A_G

C_2h

446

P₂H₄

Diphosphine

¹A

C₂

447

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

448

CH₃PH₂

Methyl phosphine

¹A^'

C_s

449

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

450

BH₃NH₃

borane ammonia

¹A₁

C_3v

451

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

452

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

453

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

454

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

455

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

456

LiO

lithium oxide

²Σ

C_∞v

457

LiO^-

lithium oxide anion

¹Σ

C_∞v

458

LiO^-

lithium oxide anion

³Σ

C_∞v

459

LiO⁺

lithium oxide cation

³Σ

C_∞v

460

LiO⁺

lithium oxide cation

¹Σ

C_∞v

461

LiS

Lithium monosulfide

²Π

C_∞v

462

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

463

NaO

sodium monoxide

²Σ

C_∞v

464

NaO^-

sodium oxide anion

¹Σ

C_∞v

465

NaO⁺

sodium oxide cation

³Σ

C_∞v

466

Potassium monoxide

²Σ

C_∞v

467

KO⁺

Potassium monoxide cation

³Σ

C_∞v

468

NaS

Sodium sulfide

²Π

C_∞v

469

CuO

Copper Monoxide

²Π

C_∞v

470

BeO

beryllium oxide

¹Σ

C_∞v

471

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

472

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

473

BeS

beryllium sulfide

¹Σ

C_∞v

474

MgO

magnesium oxide

¹Σ⁺

C_∞v

475

MgO^-

magnesium oxide anion

²Σ

C_∞v

476

MgO⁺

magnesium oxide cation

²Π

C_∞v

477

CaO

Calcium monoxide

¹Σ

C_∞v

478

MgS

magnesium sulfide

¹Σ

C_∞v

479

MgS^-

magnesium sulfide anion

²Σ

C_∞v

480

MgS⁺

magnesium sulfide cation

²Π

C_∞v

481

CaS

Calcium sulfide

¹Σ

C_∞v

482

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

483

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

484

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

485

boron monoxide

²Σ

C_∞v

486

BO^-

boron monoxide anion

¹Σ

C_∞v

487

AlO

Aluminum monoxide

²Σ

C_∞v

488

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

489

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

490

boron sulfide

²Σ

C_∞v

491

BS^-

boron monosulfide anion

¹Σ

C_∞v

492

BS⁺

boron monosulfide cation

¹Σ

C_∞v

493

AlS

Aluminum sulfide

²Σ

C_∞v

494

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

495

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

496

ScO

Scandium monoxide

²Σ

C_∞v

497

GaO

Gallium monoxide

²Σ

C_∞v

498

Carbon monoxide

¹Σ

C_∞v

499

Carbon monoxide

³Π

C_∞v

500

CO^-

carbon monoxide anion

²Π

C_∞v

501

CO⁺

carbon monoxide cation

²Σ

C_∞v

502

carbon monosulfide

¹Σ

C_∞v

503

CS^-

carbon monosulfide anion

²Π

C_∞v

504

CS⁺

carbon monosulfide cation

²Σ

C_∞v

505

SiO

Silicon monoxide

¹Σ

C_∞v

506

SiO^-

silicon monoxide anion

²Π

C_∞v

507

SiO⁺

silicon monoxide cation

²Σ

C_∞v

508

SiS

silicon monosulfide

¹Σ

C_∞v

509

SiS^-

silicon monosulfide anion

²Π

C_∞v

510

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

511

TiO

Titanium monoxide

³Δ

C_∞v

512

CSe^-

Carbon monoselenide anion

²Π

C_∞v

513

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

514

GeO

Germanium monoxide

¹Σ

C_∞v

515

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

516

GeS

Germanium monosulfide

¹Σ

C_∞v

517

Nitric oxide

²Π

C_∞v

518

NO^-

nitric oxide anion

³Σ

C_∞v

519

NO^-

nitric oxide anion

¹Δ

C_∞v

520

NO⁺

nitric oxide cation

¹Σ

C_∞v

521

Mononitrogen monosulfide

²Π

C_∞v

522

NS^-

nitrogen sulfide anion

³Σ

C_∞v

523

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

524

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

525

Phosphorus monoxide

²Π

C_∞v

526

PO^-

phosphorus monoxide anion

³Σ

C_∞v

527

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

528

phosphorus sulfide

²Σ

C_∞v

529

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

530

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

531

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

532

Vanadium monoxide

⁴Σ^-

533

NSe

Nitrogen monoselenide

²Π

C_∞v

534

AsS

Arsenic monosulfide

²Π

C_∞v

535

PSe

Phosphorus monoselenide

²Π

C_∞v

536

AsSe

Arsenic monoselenide

²Π

C_∞v

537

O₂

Oxygen diatomic

³Σ_g

D_∞h

538

O₂

Oxygen diatomic

¹Δ_g

D_∞h

539

O₂^-

oxygen diatomic anion

²Π

D_∞h

540

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

541

Sulfur monoxide

³Σ

C_∞v

542

Sulfur monoxide

¹Σ

C_∞v

543

SO^-

sulfur monoxide anion

²Π

C_∞v

544

SO⁺

sulfur monoxide cation

²Π

C_∞v

545

S₂

Sulfur diatomic

³Σ_g

D_∞h

546

S₂

Sulfur diatomic

¹Σ

D_∞h

547

S₂^-

sulfur diatomic anion

²Π

D_∞h

548

S₂⁺

sulfur diatomic cation

²Π

D_∞h

549

SeO

Selenium monoxide

³Σ

C_∞v

550

SeO

Selenium monoxide

¹?

C_∞v

551

SeO^-

selenium monoxide anion

²Π

C_∞v

552

SeO⁺

selenium monoxide cation

²Π

C_∞v

553

SeS^-

selenium monosulfide anion

²Π

C_∞v

554

SeS⁺

selenium monosulfide cation

²Π

C_∞v

555

Se₂

Selenium diatomic

³Σ_g

D_∞h

556

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

557

Se₂^-

selenium diatomic anion

²Π

D_∞h

558

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

559

LiOH

lithium hydroxide

¹Σ

C_∞v

560

NaOH

sodium hydroxide

¹Σ

C_∞v

561

KOH

Potassium hydroxide

¹Σ

C_∞v

562

BeOH

beryllium monohydroxide

²A^'

C_s

563

BeOH

beryllium monohydroxide

²Σ

C_∞v

564

MgOH

magnesium hydroxide

²A^'

C_s

565

HBO

Boron hydride oxide

¹Σ

C_∞v

566

HBS

hydrogen boron sulfide

¹Σ

C_∞v

567

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

568

HCO

Formyl radical

²A^'

C_s

569

HCO^-

formyl anion

¹A^'

C_s

570

HCO⁺

Formyl cation

¹Σ

C_∞v

571

HCS

Thioformyl radical

²A^'

C_s

572

HCS^-

Thioformyl anion

¹A^'

C_s

573

HCS⁺

Thioformyl cation

¹Σ

C_∞v

574

HNO

Nitrosyl hydride

¹A^'

C_s

575

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

576

NOH

Hydroxyimidogen

³A^"

C_s

577

NOH⁺

O-protonated nitric oxide

²A^'

C_s

578

HNS

Sulfur imide

¹A^'

C_s

579

HNS^-

Sulfur imide anion

²A

C_s

580

HO₂

Hydroperoxy radical

²A^"

C_s

581

HO₂^-

Hydroperoxy anion

¹A^'

C_s

582

HO₂⁺

Hydroperoxy cation

³A^"

C_s

583

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

584

HS₂

Thiosulfeno radical

²A^"

C_s

585

H₂CO

Formaldehyde

¹A₁

C_2v

586

H₂CO^-

formaldehyde anion

²A^'

C_s

587

H₂CO^-

formaldehyde anion

588

H₂CO⁺

formaldehyde cation

²B₂

C_2v

589

HOCH

hydroxycarbene

¹A^'

CS trans

590

HOCH

hydroxycarbene

¹A^'

CS cis

591

H₂CS

Thioformaldehyde

¹A₁

C_2v

592

H₂CS^-

thioformaldehyde anion

593

H₂CS^-

thioformaldehyde anion

594

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

595

H₂NO

nitroxide

²B₁

C_2v

596

H₂NO

nitroxide

²A^'

C_s

597

H₂O₂

Hydrogen peroxide

¹A

C₂

598

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

599

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

600

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

601

H₂S₂

Disulfane

¹A

C₂

602

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

603

CH₂OH

Hydroxymethyl radical

²A

C₁

604

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

605

CH₃O

Methoxy radical

²A^'

C₁

606

CH₃O^-

methoxy anion

¹A₁

C_3v

607

CH₃O⁺

Methoxy cation

³A₁

C_3v

608

CH₃S

thiomethoxy

²A^'

C_3v

609

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

610

NH₂OH

hydroxylamine

¹A^'

C_s

611

NH₃O

Ammonia Oxide

¹A₁

C_3v

612

H₂POH

Phosphinous acid

¹A₁^'

CS trans

613

H₂POH

Phosphinous acid

¹A₁^'

CS cis

614

H₃PO

Phosphine oxide

¹A₁

C_3v

615

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

616

CH₃OH

Methyl alcohol

¹A^'

C_s

617

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

618

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

619

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

620

CH₃OH⁺

Methyl alcohol cation

²A

C₁

621

CH₃SH

Methanethiol

¹A^'

C_s

622

CH₃SH⁺

Methanethiol cation

²A^"

C_s

623

H₂OH₂O

water dimer

¹A^'

C_s

624

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

625

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

626

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

627

LiF

lithium fluoride

¹Σ

C_∞v

628

LiCl

lithium chloride

¹Σ

C_∞v

629

LiCl^-

lithium chloride anion

²Σ

C_∞v

630

LiCl⁺

lithium chloride cation

²Π

C_∞v

631

NaF

sodium fluoride

¹Σ

C_∞v

632

NaF^-

sodium fluoride anion

²Σ

C_∞v

633

NaF⁺

sodium fluoride cation

²Σ

C_∞v

634

Potassium Fluoride

¹Σ

C_∞v

635

NaCl

Sodium Chloride

¹Σ

C_∞v

636

NaCl^-

sodium chloride anion

²Σ

C_∞v

637

NaCl⁺

sodium chloride cation

²Π

C_∞v

638

KCl

Potassium Chloride

¹Σ

C_∞v

639

CuF

Copper monofluoride

¹Σ

C_∞v

640

LiBr

Lithium Bromide

¹Σ

C_∞v

641

LiBr^-

lithium bromide anion

²Σ

C_∞v

642

LiBr⁺

lithium bromide cation

²Π

C_∞v

643

CuCl

Copper monochloride

¹Σ

C_∞v

644

NaBr

Sodium Bromide

¹Σ

C_∞v

645

NaBr^-

sodium bromide anion

²Σ

C_∞v

646

NaBr⁺

sodium bromide cation

²Π

C_∞v

647

KBr

Potassium Bromide

¹Σ

C_∞v

648

LiF^-

lithium fluoride anion

²Σ

C_∞v

649

LiF⁺

lithium fluoride cation

²Π

C_∞v

650

BeF

Beryllium monofluoride

²Σ

C_∞v

651

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

652

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

653

BeCl

beryllium monochloride

²Σ

C_∞v

654

MgF

Magnesium monofluoride

²Σ

C_∞v

655

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

656

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

657

CaF

Calcium monofluoride

²Σ

C_∞v

658

MgCl

magnesium monochloride

²Σ

C_∞v

659

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

660

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

661

CaCl

calcium monochloride

²Σ

C_∞v

662

TiCl

Titanium Monochloride

⁴Σ

C_∞v

663

ZnF

Zinc monofluoride

²Σ

C_∞v

664

ZnCl

Zinc monochloride

²Σ

C_∞v

665

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

666

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

667

Boron monofluoride

¹Σ

C_∞v

668

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

669

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

670

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

671

BCl

boron monochloride

¹Σ

C_∞v

672

BCl^-

boron monochloride anion

²Π

C_∞v

673

BCl⁺

boron monochloride cation

²Σ

C_∞v

674

AlCl

Aluminum monochloride

¹Σ

C_∞v

675

ScF

Scandium monofluoride

¹Σ

C_∞v

676

BBr

Boron monobromide

¹Σ

C_∞v

677

GaF

Gallium monofluoride

¹Σ

C_∞v

678

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

679

GaCl

Gallium monochloride

¹Σ_G

C_∞v

680

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

681

Fluoromethylidyne

²Π

C_∞v

682

CF^-

carbon monofluoride anion

³Σ

C_∞v

683

CF^-

carbon monofluoride anion

¹Σ

C_∞v

684

CCl

carbon monochloride

²Π

C_∞v

685

CCl^-

carbon monochloride anion

³Σ

C_∞v

686

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

687

SiF

silicon monofluoride

²Π

C_∞v

688

SiF^-

silicon monofluoride anion

³Σ

C_∞v

689

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

690

SiCl

Clorosilylidyne

²Π

C_∞v

691

SiCl^-

silicon monochloride anion

³Σ

C_∞v

692

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

693

CBr

Carbon monobromide

²Π

C_∞v

694

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

695

GeCl

Germanium monochloride

²Π

C_∞v

696

SiBr

Silicon monobromide

²Π

C_∞v

697

nitrogen fluoride

³Σ

C_∞v

698

nitrogen fluoride

¹Σ

C_∞v

699

NCl

nitrogen monochloride

³Σ

C_∞v

700

NCl

nitrogen monochloride

¹Σ

C_∞v

701

NCl^-

nitrogen monochloride anion

²Π

C_∞v

702

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

703

phosphorus monofluoride

³Σ

C_∞v

704

phosphorus monofluoride

¹Δ

C_∞v

705

PF^-

phosphorus monofluoride anion

²Π

C_∞v

706

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

707

PCl

phosphorus chloride

³Σ

C_∞v

708

PCl

phosphorus chloride

¹Σ

C_∞v

709

PCl^-

phosphorus monochloride anion

²Π

C_∞v

710

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

711

AsF

Arsenic monofluoride

³Σ

C_∞v

712

AsF

Arsenic monofluoride

¹Δ

C_∞v

713

NBr

nitrogen monobromide

³Σ^-

C_∞v

714

AsCl

Arsenic monochloride

³Σ

C_∞v

715

Oxygen monofluoride

²Π

C_∞v

716

ClO

Monochlorine monoxide

²Π

C_∞v

717

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

718

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

719

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

720

Monosulfur monofluoride

²Π

C_∞v

721

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

722

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

723

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

724

SCl

sulfur monochloride

²Π

C_∞v

725

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

726

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

727

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

728

BrO

Bromine monoxide

²Π

C_∞v

729

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

730

SeF

Selenium monofluoride

²Π

C_∞v

731

SeCl

Selenium monochloride

²Π

C_∞v

732

BrCl

Bromine monochloride

¹Σ

C_∞v

733

F₂

Fluorine diatomic

¹Σ_g

D_∞h

734

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

735

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

736

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

737

ClF⁺

clorine monofluoride cation

²Π

C_∞v

738

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

739

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

740

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

741

BrF

Bromine monofluoride

¹Σ

C_∞v

742

BrF^-

bromine fluoride anion

²Σ

C_∞v

743

BrF⁺

bromine fluoride cation

²Π

C_∞v

744

BrCl^-

bromine chloride anion

²Σ

C_∞v

745

BrCl⁺

bromine chloride cation

²Π

C_∞v

746

Br₂

Bromine diatomic

¹Σ_g

D_∞h

747

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

748

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

749

HCF

Fluoromethylene

¹A^'

C_s

750

HCCl

Chloromethylene

¹A^'

C_s

751

HCCl

Chloromethylene

³A^"

C_s

752

CHBr

bromomethylene

¹A^'

C_s

753

CHBr

bromomethylene

³A^"

C_s

754

HOF

Hypofluorous acid

¹A^'

C_s

755

DOCl

Hypochlorous acid-d

¹A^'

C_s

756

HOCl

hypochlorous acid

¹A^'

C_s

757

HOBr

Hypobromous acid

¹A^'

C_s

758

HOBr⁺

Hypobromous acid cation

²A^"

C_s

759

F₂H⁺

Fluorine, protonated

¹A^'

C_s

760

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

761

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

762

CH₂Br

bromomethyl radical

²A^'

C_s

763

CH₂F

fluoromethyl radical

²A

C_s

764

CH₂Cl

chloromethyl radical

²A^'

C_s

765

CH₂Cl

chloromethyl radical

²B₁

C_2v

766

NH₂F

monofluoroamine

¹A^'

C_s

767

CD₃F

methylfluoride-d3

¹A₁

C_3v

768

CH₃F

Methyl fluoride

¹A₁

C_3v

769

CD₃Cl

methyl chloride d3

¹A₁

C_3v

770

CH₃Cl

Methyl chloride

¹A₁

C_3v

771

SiH₃F

monofluorosilane

¹A₁

C_3v

772

SiH₃Cl

chlorosilane

¹A₁

C₁

773

CH₃Br

methyl bromide

¹A₁

C_3v

774

SiH₃Br

bromosilane

¹A₁

C_3v

775

Ne₂

Neon diatomic

¹Σ_g

D_∞h

776

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

777

Ar₂

Argon diatomic

¹S_g

D_∞h

778

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

779

Li₃

Lithium trimer

²B₂

C_2v

780

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

781

C₃

carbon trimer

¹Σ_g

D_∞h

782

C₃

carbon trimer

¹A₁

C_2v

783

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

784

C₃H₃

cyclopropenyl radical

²A^'

C_s

785

C₃H₃

Propargyl radical

²B₁

C_s

786

C₃H₃^-

Propargyl anion

¹A^'

C_s

787

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

788

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

789

CH₂CCH₂

allene

¹A₁

D_2d

790

CH₃CCH

propyne

¹A^'

C_3v

791

C₃H₅

Allyl radical

²A₂

C_2v

792

C₃H₅⁺

Allyl cation

¹A₁

C_2v

793

CH₃CHCH

1-propenyl radical

²A^'

C_s

794

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

795

C₃H₇

n-Propyl radical

²A^"

C₁

796

C₃H₇⁺

cyclopropane, protonated

797

CH₃CHCH₃

Isopropyl radical

²A

C₂

798

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

799

C₃H₈

Propane

¹A₁

C_2v

800

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

801

LiCN

lithium cyanide

¹Σ

C*V LiCN

802

LiCN

lithium cyanide

¹A^'

C_s

803

LiCN

lithium cyanide

¹Σ

C*V LiNC

804

NaCN

Sodium Cyanide

¹Σ

C_∞v

805

NaCN

Sodium Cyanide

¹A

C_s

806

NaCN

Sodium Cyanide

¹Σ

C_∞v

807

KCN

Potassium cyanide

¹Σ

C_∞v

808

KCN

Potassium cyanide

¹Σ

C_∞v

809

KCN

Potassium cyanide

¹A^'

C_s

810

ZnCN

Zinc monocyanide

²Σ

C_∞v

811

ZnNC

Zinc isocyanide

²Σ

C_∞v

812

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

813

NCN

Cyanoimidogen

³Σ_g

D_∞h

814

NCN

Cyanoimidogen

¹Σ_g

D_∞h

815

N₃

azide radical

²Π_g

D_∞h

816

N₃⁺

azide cation

³Σ_g

D_∞h

817

N₃⁺

azide cation

³Σ

C_∞v

818

HCCN

cyanomethylene

³A^"

C_s

819

HCCN

cyanomethylene

³Σ

C_∞v

820

HCCN

cyanomethylene

821

HN₃

hydrogen azide

¹A^'

C_s

822

HNCNH

diiminomethane

¹A

C₂

823

NH₂CN

cyanamide

¹A₁

C_2v

824

CH₃CN

Acetonitrile

¹A₁

C_3v

825

CH₃NC

methyl isocyanide

¹A₁

C_3v

826

CHNCH₂

2H-Azirine

827

CHNHCH

1H-Azirine

828

H₂CCNH

Ethenimine

829

H₂CNCH

methyleneaminomethylene

830

HCCNH₂

Ethynamine

831

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

832

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

833

CH₂CHNH

vinylazine

²A^"

CS cis

834

CH₂CHNH

vinylazine

²A^"

CS trans

835

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

836

CH₂CHNH₂

aminoethene

¹A

C₁

837

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

838

CH₃CHNH

ethanimine

¹A^'

CS NH up

839

CH₃CHNH

ethanimine

¹A^'

CS NH down

840

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

841

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

842

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

843

CH₃CH₂NH₂

Ethylamine

844

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

845

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

846

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

847

Li₂O

dilithium oxide

¹Σ_g

D_∞h

848

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

849

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

850

Li₂S

dilithium sulfide

¹A₁

C_2v

851

Na₂O

disodium monoxide

¹Σ_g

Linear

852

Na₂O

disodium monoxide

¹A₁

C_2v

853

CCO

Dicarbon monoxide

³Σ

C_∞v

854

CCO

Dicarbon monoxide

¹Π

C_∞v

855

CNO^-

fulminate

¹Σ

C_∞v

856

NCO

isocyanato radical

²Π

C_∞v

857

NCO^-

cyanate

¹Σ

C_∞v

858

SCN

thiocyanato radical

²Π

C_∞v

859

SCN^-

thiocyanide anion

¹Σ

C_∞v

860

BO₂

Boron dioxide

²A^'

D_∞h

861

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

862

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

863

N₂O

Nitrous oxide

¹Σ

C_∞v

864

N₂O^-

Nitrous oxide anion

²A^'

C_s

865

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

866

NNS

Nitrogen sulfide

¹Σ

C_∞v

867

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

868

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

869

OCS

Carbonyl sulfide

¹Σ

C_∞v

870

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

871

SiO₂

silicon dioxide

¹Σ_g

D_∞h

872

CS₂^-

Carbon disulfide anion

²A₁

C_2v

873

TiO₂

Titanium dioxide

¹A₁

C_2v

874

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

875

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

876

OCSe

Carbonyl selenide

¹Σ

C_∞v

877

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

878

CSe₂

Carbon diselenide

¹A₁

D_∞h

879

NO₂

Nitrogen dioxide

²A₁

C_2v

880

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

881

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

882

PO₂

Phosphorus dioxide

²A₁

C_2v

883

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

884

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

885

AsO₂

Aresenic dioxide

²A₁

C_2v

886

O₃

Ozone

¹A₁

C_s

887

O₃^-

Ozone anion

²B₁

C_2v

888

O₃⁺

Ozone cation

²A₁

C_2v

889

SO₂

Sulfur dioxide

¹A₁

C_2v

890

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

891

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

892

SSO

Disulfur monoxide

¹A^'

C_s

893

S₃

Sulfur trimer

¹A₁

C_2v

894

S₃^-

Sulfur trimer anion

²B₁

C_2v

895

S₃⁺

Sulfur trimer cation

²B₂

C_2v

896

SeO₂

Selenium dioxide

¹A₁

C_2v

897

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

898

HCCO

ketenyl radical

²Π

C_∞v

899

HCCO

ketenyl radical

²A^"

C_s

900

HCNO

fulminic acid

¹Σ

C_∞v

901

HCNO

fulminic acid

¹A^'

C_s

902

HOCN

cyanic acid

¹A^'

C_s

903

HCO₂^-

formate anion

¹A₁

C_2v

904

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

905

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

906

HCOO

formate neutral radical

²A^'

C_s

907

HOCO

Hydrocarboxyl radical

¹A^'

cis

908

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

909

HNO₂

Nitrous acid

¹A^'

C_s

910

HNO₂⁺

nitrous acid cation

²A^'

C_s

911

O₃H⁺

protonated ozone

¹A^'

C_s

912

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

913

CH₂CO

Ketene

¹A₁

C_2v

914

CH₂CO⁺

Ketene cation

²B₁

C_2v

915

HCCOH

ethynol

¹A^'

C_s

916

Be(OH)₂

Beryllium hydroxide

917

Be(OH)₂

Beryllium hydroxide

918

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

919

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

920

NH₂NO

Nitrosamide

¹A

C₁

921

H₂COO

Dioxymethyl radical

²A^'

C_s

922

H₂COO⁺

dioxymethyl cation

²A^'

C_s

923

HCOOH

Formic acid

¹A^'

C_s

924

HCOOH

Formic acid

925

H₂O₃

Hydrogen trioxide

¹A

C₂

926

HSSSH

trisulfane

¹A

C₂

927

HSSSH

trisulfane

¹A^'

C_s

928

NaOCH₃

Sodium methoxide

¹A₁

C_3v

929

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

930

BH₃CO

Borane carbonyl

¹A₁

C_3v

931

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

932

CH₂CHO

Vinyloxy radical

²A^"

C_s

933

CH₂COH⁺

ketene, protonated

934

CH₃CO

Acetyl radical

²A^'

C_s

935

CH₃CO⁺

acetyl cation

¹A₁

C_3v

936

CH₂NOH

formaldoxime

¹A^'

C_s

937

CH₃NO

nitrosomethane

¹A^'

C_s

938

CHONH₂

formamide

¹A^'

Planar

939

CHONH₂

formamide

¹A

Non-Planar

940

CNOH₃

1,2-oxaziridine

¹A

C₁

941

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

942

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

943

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

944

CH₂OOH

CH2OOH radical

²A

C₁

945

CH₃OO

methylperoxy radical

²A^"

C_s

946

CH₃OO^-

methylperoxy anion

¹A^'

C_s

947

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

948

CH₂CHOH

ethenol

¹A^'

C_s

949

CH₃CHO

Acetaldehyde

¹A^'

C_s

950

C₂H₄S

Thiirane

¹A₁

C_2v

951

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

952

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

953

CH₂(OH)₂

methanediol

¹A

C₂

954

CH₃OOH

Methyl peroxide

¹A

C₁

955

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

956

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

957

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

958

CH₃CH₂O

Ethoxy radical

²A^'

C_s

959

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

960

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

961

CH₃OCH₂

methoxymethyl radical

²A

C₁

962

CH₃CH₂SH

ethanethiol

¹A^'

C_s

963

CH₃CH₂SH

ethanethiol

¹A

C₁

964

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

965

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

966

CuF₂

Copper difluoride

²Π_g

D_∞h

967

CuF₂

Copper difluoride

968

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

969

CNF

iso cyanogen fluoride

¹Σ

C_∞v

970

FCN

Cyanogen fluoride

¹Σ

C_∞v

971

ClCN

chlorocyanogen

¹Σ

C_∞v

972

BrCN

Cyanogen bromide

¹Σ

C_∞v

973

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

974

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

975

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

976

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

977

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

978

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

979

CaF₂

Calcium difluoride

¹Σ_g

C_2v

980

FCO

Carbonyl fluoride

²A^'

C_s

981

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

982

ClCO

carbonyl monochloride

²A^'

C_s

983

BF₂

Boron difluoride radical

²A₁

C_2v

984

FNO

Nitrosyl fluoride

¹A^'

C_s

985

ClNO

Nitrosyl chloride

¹A^'

C_s

986

FNS

Thionitrosyl fluoride

¹A^'

C_s

987

FSN

Thiazyl fluoride

¹A^'

C_s

988

BrNO

Nitrosyl bromide

¹A^'

C_s

989

CF₂

Difluoromethylene

¹A₁

D_∞h

990

CF₂

Difluoromethylene

³B₁

C_2v

991

CF₂^-

Difluoromethylene anion

²B₁

C_2v

992

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

993

CFCl

chlorofluoromethylene

¹A^'

C_s

994

SiF₂

Silicon difluoride

¹A₁

C_2v

995

SiF₂

Silicon difluoride

³B₁

C_2v

996

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

997

CCl₂

dichloromethylene

¹A₁

C_2v

998

CCl₂^-

dichloromethylene anion

²B₁

C_2v

999

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1000

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1001

GeF₂

Germanium difluoride

¹A₁

C_2v

1002

GeCl₂

Germanium dichloride

¹A₁

C_2v

1003

CBr₂

dibromomethylene

¹A₁

C_2v

1004

CBr₂

dibromomethylene

³B₁

C_2v

1005

ClOO

chloroperoxy radical

²A^"

C_s

1006

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1007

OClO

Chlorine dioxide

²B₁

D_∞h

1008

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1009

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1010

ClSO

Sulfur chloride oxide

²A^"

C_s

1011

ClS₂

Sulfur chloride

²A^"

C_s

1012

OBrO

Bromine dioxide radical

²B₁

C_2v

1013

NF₂

Difluoroamino radical

²B₁

C_2v

1014

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1015

FClO

chlorosyl fluoride

¹A^'

C_s

1016

F₂O

Difluorine monoxide

¹A₁

C_2v

1017

ClOF

Chlorine hypofluorite

¹A^'

C_s

1018

SF₂

sulfur difluoride

¹A₁

C_2v

1019

SF₂^-

sulfur difluoride anion

²A^'

C_s

1020

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1021

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1022

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1023

SCl₂

Sulfur dichloride

¹A₁

C_2v

1024

BrOCl

Bromine hypochlorite

¹A^'

C_s

1025

BrOBr

Bromine oxide

¹A₁

C_2v

1026

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1027

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1028

HCCF

Fluoroacetylene

¹Σ

C_∞v

1029

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1030

HCCCl

Chloroacetylene

¹Σ

C_∞v

1031

HCCBr

bromoacetylene

¹Σ

C_∞v

1032

HFCO

formyl fluoride

¹A^'

C_s

1033

HFCO⁺

formyl fluoride cation

²A^'

C_s

1034

COHCl

Formyl chloride

¹A^'

C_s

1035

COHBr

Formyl bromide

¹A^'

C_s

1036

BHF₂

Difluoroborane

¹A₁

C_2v

1037

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1038

CHCl₂

dichloromethyl radical

²B₁

C_2v

1039

CHCl₂

dichloromethyl radical

²A^'

C_s

1040

CHF₂

difluoromethyl radical

²A

C_s

1041

HOClO

Chlorous acid

¹A

C₁

1042

CH₂FCl

fluorochloromethane

¹A^'

C_s

1043

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1044

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1045

CH₂Br₂

dibromomethane

¹A₁

C_2v

1046

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1047

C₂H₃Br

vinyl bromide

¹A^'

C_s

1048

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1049

CHClCH₃

1-chloroethyl radical

²A

C₁

1050

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1051

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1052

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1053

C₄

Carbon tetramer

³Σ_g

D_∞h

1054

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1055

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1056

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1057

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1058

C₄H₄

cyclobutadiene

¹A_g

D_2h

1059

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1060

C₄H₆

1-Methylcyclopropene

¹A

C₁

1061

C₄H₆

Cyclobutene

¹A₁

C_2v

1062

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1063

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1064

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1065

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1066

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1067

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1068

C₄H₈

methylcyclopropane

¹A^'

C_s

1069

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1070

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1071

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1072

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1073

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1074

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1075

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1076

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1077

Li₃N

trilithium nitride

¹A^'

D_3h

1078

Li₃N

trilithium nitride

¹A₁

C_3v

1079

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1080

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1081

P₄

Phosphorus tetramer

¹A₁

T_d

1082

As₄

Arsenic tetramer

¹A₁

T_d

1083

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1084

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1085

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1086

CH₃N₃

methyl azide

¹A^'

C_s

1087

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1088

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1089

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1090

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1091

CH₅N₃

Guanidine

¹A

C₁

1092

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1093

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1094

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1095

CH₆N₃⁺

guanidinium

¹A₁

D₃

1096

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1097

CH₇N₃

triaminomethane

1098

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1099

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1100

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1101

(CH₃)₃NH⁺

protonated trimethyl amine

1102

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1103

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1104

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1105

ONNO

NO dimer

¹A₁

cis C2V

1106

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1107

CO₃^--

carbonate

¹A₁^'

D_3h

1108

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1109

NO₃^-

nitrate anion

¹A₁^'

D_3h

1110

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1111

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1112

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1113

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1114

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1115

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1116

SeO₃

selenium trioxide

¹A₁^'

D_3h

1117

HNO₃

Nitric acid

¹A^'

C_s

1118

HSO₃

Hydroxysulfonyl radical

²A

C₁

1119

NH₂NO₂

nitramide

¹A^'

C_s

1120

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1121

H₂CO₃

Carbonic acid

¹A₁

C_2v

1122

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1123

H₂SO₃

Sulfurous acid

¹A^'

C_s

1124

CH₃ONO

Methyl nitrite

¹A^'

C₁

1125

NH₂COOH

Carbamic acid

¹A^'

C_s

1126

NH₂COOH

Carbamic acid

¹A

C₁

1127

H₃BO₃

Boric acid

¹A^'

C_3h

1128

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1129

C₃H₄O

allenol

¹A^'

C_s

1130

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1131

C₃H₄O

Methylketene

¹A^'

C_s

1132

NH₂CONH₂

Urea

¹A

C₂

1133

NH₂CONH₂

Urea

¹A^'

C_s

1134

NH₂CONH₂

Urea

¹A₁

C_2v

1135

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1136

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1137

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1138

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1139

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1140

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1141

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1142

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1143

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1144

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1145

C₃H₅OH

Cyclopropanol

¹A

C₁

1146

C₃H₆O

2-Propen-1-ol

¹A

C₁

1147

C₃H₆O

Acetone enol

¹A^'

C_s

1148

C₃H₆O

Oxetane

¹A₁

C_2v

1149

C₃H₆O

Oxetane

¹A^'

C_s

1150

CH₃COCH₃^-

acetone anion

²A^'

C_s

1151

C₃H₆S

Thiirane, methyl-

¹A

C₁

1152

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1153

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1154

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1155

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1156

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1157

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1158

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1159

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1160

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1161

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1162

FNO₂

Nitryl fluoride

¹A₁

C_2v

1163

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1164

ClNO₂

Nitryl chloride

¹A₁

C_2v

1165

ClONO

chlorine nitrite

¹A^'

CS cis

1166

BrONO

Bromine nitrite

¹A^'

CS trans

1167

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1168

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1169

Cl₂CS

Thiophosgene

¹A₁

C_2v

1170

COBr₂

Carbonic dibromide

¹A₁

C_2v

1171

BF₃

Borane, trifluoro-

¹A^'

D_3h

1172

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1173

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1174

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1175

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1176

BF₃⁺

boron trifluoride cation

1177

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1178

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1179

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1180

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1181

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1182

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1183

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1184

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1185

BBr₃

Boron tribromide

¹A₁^'

D_3h

1186

ClO₃^-

chlorate anion

¹A₁

C_3v

1187

CF₃

Trifluoromethyl radical

²A₁

C_3v

1188

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1189

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1190

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1191

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1192

CCl₃

Trichloromethyl radical

²A₁

C₃

1193

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1194

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1195

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1196

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1197

FOOF

Perfluoroperoxide

¹A

C₂

1198

ClO₂F

Chloryl fluoride

¹A^'

C_s

1199

F₂SO

Thionyl Fluoride

¹A^'

C_s

1200

ClOOCl

Dichlorine dioxide

¹A

C₂

1201

FSSF

Difluorodisulfane

¹A

C₂

1202

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1203

SOCl₂

thionyl chloride

¹A^'

C_s

1204

SeOCl₂

selenium oxychloride

¹A^'

C_s

1205

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1206

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1207

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1208

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1209

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1210

NCl₃

nitrogen trichloride

¹A₁

C_3v

1211

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1212

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1213

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1214

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1215

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1216

ClSSCl

Disulfur dichloride

¹A

C₂

1217

SF₃

Sulfur trifluoride

²A^'

C_s

1218

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1219

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1220

BrF₃

Bromine trifluoride

¹A₁

C_2v

1221

HClO₃

Chloric Acid

¹A^'

C_s

1222

HClO₃

Chloric Acid

¹A

C₁

1223

CDCl₃

trichloromethane-d

¹A₁

C_3v

1224

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1225

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1226

CHFClBr

fluorochlorobromomethane

¹A

C₁

1227

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1228

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1229

AsF₃H⁺

Arsenic trifluoride, protonated

1230

C₂H₂F₂

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

¹A_g

C_2h

1231

C₂H₂F₂

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

¹A₁

C_2v

1232

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1233

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1234

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1235

CHBrCHBr

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

1236

CHBrCHBr

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

1237

CH₃COF

Acetyl fluoride

¹A^'

NULL

1238

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1239

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1240

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1241

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1242

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1243

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1244

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1245

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1246

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1247

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1248

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1249

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1250

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1251

B₅H₉

pentaborane9

1252

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1253

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1254

C₅H₆

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

¹A^'

C_s

1255

C₅H₆

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

¹A^'

C_s

1256

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1257

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1258

C₅H₆

Propellane

¹A₁

D_3h

1259

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1260

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1261

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1262

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1263

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1264

C₅H₈

1,4-Pentadiene

¹A

C₂

1265

C₅H₈

1-pentyne

¹A^'

C_s

1266

C₅H₈

2,3-Pentadiene

¹A

C₁

1267

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1268

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1269

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1270

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1271

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1272

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1273

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1274

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1275

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1276

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1277

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1278

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1279

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1280

C₄H₄N

pyrrolide radical

²A₂

C_2v

1281

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1282

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1283

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1284

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1285

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1286

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1287

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1288

C₄H₅N

Pyrrole

¹A₁

C_2v

1289

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1290

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1291

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1292

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1293

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1294

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1295

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1296

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1297

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1298

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1299

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1300

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1301

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1302

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1303

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1304

PO₄^---

phosphate

¹A₁

T_d

1305

SO₄^--

sulfate

¹A₁

T_d

1306

HOONO₂

peroxy nitric acid

¹A

C₁

1307

HSO₄^-

bisulfate anion

¹A^'

C_s

1308

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1309

CHOCOOH

oxo acetic acid

¹A^'

C_s

1310

H₂SO₄

Sulfuric acid

¹A

C₁

1311

H₂SeO₄

Selenic acid

¹A

C₂

1312

C₃H₃NO

Oxazole

¹A^'

C_s

1313

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1314

H₃PO₄

Phosphoric Acid

¹A

C₃

1315

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1316

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1317

C₃H₄O₂

propanedial

¹A

C₁

1318

C₃H₄O₂

propenalol

¹A^'

C_s

1319

HOCHCCHOH

allenediol

¹A

C₂

1320

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1321

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1322

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1323

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1324

C₄H₆O

cis-2-butenal

¹A

C_s

1325

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1326

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1327

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1328

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1329

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1330

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1331

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1332

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1333

CH₂CHSCHCH₂

Divinyl sulfide

1334

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1335

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1336

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1337

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1338

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1339

C₄H₈O

Cyclobutanol

¹A^'

C₁

1340

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1341

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1342

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1343

C₄H₁₀O

1-Butanol

¹A^'

C_s

1344

C₄H₁₀O

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

¹A

C₁

1345

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1346

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1347

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1348

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1349

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1350

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1351

FNO₃

Fluorine nitrate

¹A^'

C_s

1352

ClONO₂

Chlorine nitrate

¹A^'

C_s

1353

BrONO₂

Bromine nitrate

¹A^'

C_s

1354

ClO₄^-

perchlorate anion

¹A₁

T_d

1355

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1356

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1357

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1358

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1359

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1360

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1361

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1362

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1363

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1364

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1365

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1366

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1367

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1368

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1369

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1370

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1371

CBr₄

Carbon tetrabromide

¹A₁

T_d

1372

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1373

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1374

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1375

HClO₄

perchloric acid

¹A

C_s

1376

HSO₃F

Fluorosulfonic acid

¹A

C₁

1377

CF₃OH

trifluoromethanol

¹A^'

C_s

1378

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1379

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1380

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1381

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1382

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1383

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1384

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1385

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1386

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1387

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1388

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1389

CH₃CClCHCH₃

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

¹A^'

C_s

1390

CH₃CClCHCH₃

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

¹A^'

C_s

1391

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1392

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1393

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1394

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1395

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1396

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1397

C₆H₄

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

¹A_g

C_s

1398

C₆H₄

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

¹A₁

C_2v

1399

C₆H₄

Benzyne

¹A₁

C_2v

1400

C₆H₅

phenyl

²A₁

C_2v

1401

C₆H₅^-

phenyl anion

¹A₁

C_2v

1402

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1403

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1404

C₆H₆

Benzvalene

¹A₁

C_2v

1405

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1406

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1407

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1408

C₆H₈

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

¹A_g

C_s

1409

C₆H₈

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

¹A^'

C_2h

1410

C₆H₈

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

¹A₁

C_2v

1411

C₆H₈

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

¹A₁

C_2v

1412

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1413

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1414

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1415

C₆H₈

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

¹A_g

D_2h

1416

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1417

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1418

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1419

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1420

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1421

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1422

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1423

C₆H₁₀

1-Hexyne

¹A^'

C_s

1424

C₆H₁₀

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

¹A_g

C_2h

1425

C₆H₁₀

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

¹A^'

C_s

1426

C₆H₁₀

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

¹A^'

C_s

1427

C₆H₁₀

2-Hexyne

¹A^'

C₁

1428

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1429

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1430

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1431

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1432

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1433

C₆H₁₂

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

¹A^'

C_s

1434

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1435

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1436

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1437

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1438

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1439

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1440

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1441

C₆H₁₂

hex-1-ene

¹A^'

C_s

1442

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1443

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1444

CH₃N₅

5-Aminotetrazole

¹A

C₁

1445

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1446

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1447

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1448

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1449

B₃N₃H₆

borazine

¹A₁^'

D_3h

1450

C₆H₆

Fulvene

¹A₁

C_2v

1451

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1452

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1453

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1454

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1455

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1456

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1457

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1458

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1459

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1460

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1461

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1462

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1463

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1464

C₂O₄^--

oxalate anion

¹A₁

D_2d

1465

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1466

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1467

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1468

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1469

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1470

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1471

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1472

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1473

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1474

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1475

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1476

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1477

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1478

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1479

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1480

C₄H₅NS

4-Methylthiazole

¹A

C₁

1481

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1482

C₅H₆O

2H-Pyran

1483

C₅H₆O

2-methylfuran

¹A^'

C_s

1484

C₅H₆O

3-Methylfuran

¹A^'

C_s

1485

C₅H₆O

Pentadienal

1486

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1487

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1488

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1489

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1490

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1491

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1492

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1493

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1494

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1495

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1496

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1497

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1498

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1499

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1500

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1501

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1502

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1503

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1504

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1505

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1506

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1507

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1508

C₄H₇NO

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

¹A^'

C₁

1509

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1510

C₃H₇ONO

Propyl nitrite

¹A

C₁

1511

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1512

C₅H₈O

Cyclopentanone

¹A

C₂

1513

C₅H₈O

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

¹A

C₁

1514

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1515

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1516

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1517

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1518

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1519

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1520

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1521

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1522

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1523

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1524

C₄H₉NO

Butanamide

¹A

C₁

1525

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1526

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1527

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1528

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1529

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1530

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1531

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1532

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1533

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1534

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1535

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1536

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1537

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1538

C₅H₁₂O

2-Pentanol

¹A

C₁

1539

C₅H₁₂O

3-Pentanol

¹A

C₁

1540

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1541

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1542

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1543

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1544

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1545

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1546

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1547

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1548

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1549

C₅H₁₂S

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

¹A^'

C₁

1550

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1551

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1552

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1553

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1554

CFClCClF

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

¹A_G

C_2h

1555

CFClCFCl

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

¹A₁

C_2v

1556

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1557

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1558

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1559

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1560

SF₅

Sulfur pentafluoride

²A₁

C_4v

1561

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1562

BrF₅

bromine pentafluoride

¹A₁

C_4v

1563

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1564

CHFClCHClF

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

¹A_G

C_i

1565

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1566

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1567

CHFClCHFCl

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

¹A

C₂

1568

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1569

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1570

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1571

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1572

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1573

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1574

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1575

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1576

C₄H₈Cl₂

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

¹A_g

C_i

1577

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1578

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1579

C₄H₈O₂

Butanoic acid

¹A

C₁

1580

C₆H₅CH₂

benzyl radical

²B₁

C_s

1581

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1582

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1583

C₇H₁₄

cycloheptane

¹A

C₂

1584

C₇H₁₆

2-methylhexane

¹A

C₁

1585

C₇H₁₆

3-methylhexane

¹A

C₁

1586

C₆H₁₅N

triethylamine

¹A

C₃

1587

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1588

C₅H₄O₂

furfural

¹A^'

OCCO cis

1589

C₅H₄O₂

furfural

¹A^'

OCCO trans

1590

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1591

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1592

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1593

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1594

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1595

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1596

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1597

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1598

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1599

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

1600

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1601

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1602

C₅H₈O₂

Acetylacetone

¹A

C₂

1603

C₇H₁₀

Norbornene

1604

C₆H₁₂O

Oxepane

1605

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1606

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1607

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1608

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1609

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1610

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1611

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1612

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1613

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1614

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1615

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1616

C₈H₆

Calicene

¹A₁

C_2v

1617

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1618

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1619

C₈H₆

Pentalene

¹A_g

C_2h

1620

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1621

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1622

C₈H₁₆

cyclooctane

¹A₁

D_4d

1623

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1624

S₄N₄

Tetrasulfur tetranitride

1625

S₈

Octasulfur

¹A₁

D_4d

1626

C₅H₉NO₂

Proline

¹A

C₁

1627

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1628

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1629

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1630

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1631

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1632

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1633

C₆H₄Cl₂

1,4-dichlorobenzene

1634

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1635

C₉H₈

Indene

¹A^'

C_s

1636

C₉H₈

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

¹A₁

D_2d

1637

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1638

C₉H₂₀

Nonane

¹A₁

C_2v

1639

C(CN)₄

tetracyanomethane

¹A₁

T_d

1640

C₅H₄N₄

purine

¹A

C_s

1641

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1642

CH₃COC₆H₅

acetophenone

¹A

C₁

1643

C₃Cl₃N₃

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

¹A₁^'

D_3h

1644

C₃F₆

hexafluoropropene

1645

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1646

C₈H₁₈O

1-Octanol

1647

C₁₀H₈

Azulene

¹A₁

C_2v

1648

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1649

C₁₀H₂₂

Decane

¹A_G

C_2h

1650

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1651

C₄F₆

perfluorobutadiene

¹A

C₂

1652

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1653

C₁₂H₈

biphenylene

¹A_g

D_2h

1654

C₁₂H₁₀

Heptalene

¹A

C₂

1655

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1656

S₂F₁₀

disulphur decafluoride

1657

C₁₄H₁₄

Bibenzyl

¹A

C₂

1658

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1659

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1660

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1661

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1662

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1663

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	NaH^-	sodium hydride anion	nah-
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	ZnH⁺	Zinc, protonated	znh+
8	Ti^-	Titanium atom anion	ti-
9	Ti⁺	Titanium atom cation	ti+
10	Sn	Tin atom	sn
11	Sn⁺	Tin cation	sn+
12	CH₂^-	methylene anion	ch2-
13	CH₄	Methane	ch4
14	CH₄⁺	Methane cation	ch4+
15	SiH₂D₂	silane-d2	sih2d2
16	SnH₄	Stannane	snh4
17	SiH₅⁺	Silane, protonated	sih5+
18	As	Arsenic atomic	as
19	Sb	Antimony atom	sb
20	SbH	Antimony monohydride	sbh
21	AsH₃⁺	Arsine cation	ash3+
22	SbH₃	Stibine	sbh3
23	AsH₄⁺	Arsonium	ash4+
24	NH₄	Ammonium radical	nh4
25	PH₄	Phosphoranyl radical	ph4
26	Cr	Chromium atom	cr
27	Te	Tellurium atom	te
28	Te⁺	Tellurium atom cation	te+
29	TeH	Telluryl radical	teh
30	H₂O^-	water anion	h2o-
31	H₂O⁺	water cation	h2o+
32	H₂Te	Hydrogen Telluride	h2te
33	Mn	Manganese atom	mn
34	I	Iodine atom	iodine
35	I^-	Iodine atom anion	iodine-
36	I⁺	Iodine atom cation	iodine+
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	HeLi⁺	Helium Lithium cation	heli+
43	XeH⁺	Xenon, protonated	xeh+
44	Co	Cobalt atom	cobalt
45	Ni	Nickel atom	ni
46	Cu₂	Copper diatomic	cu2
47	LiAl	Lithium Aluminum	lial
48	B₂^-	Boron diatomic anion	b2-
49	HBBH	Diborane(2)	hbbh
50	B₂H₆⁺	Diborane cation	b2h6
51	CaC	Calcium monocarbide	cac
52	SiGe	Silicon Germanium	sige
53	C₂H₂	Acetylene	c2h2
54	CCH₂	vinylidene	vinylidene
55	H₂CC^-	vinylidene anion	h2cc-
56	HCCH^-	acetylene anion	c2h2-
57	Si₂H₂	disilyne	si2h2
58	CuCH₃	monomethyl copper	cuch3
59	C₂H₄	Ethylene	c2h4
60	Si₂H₄	Disilene	si2h4
61	LiP	Lithium monophosphide	lip
62	MgN	Magnesium Nitride	mgn
63	BN^-	boron nitride anion	bn-
64	BN⁺	boron nitride cation	bn+
65	TiN	Titanium mononitride	tin
66	SbN	Antimony nitride	sbn
67	HCN^-	Hydrogen cyanide anion	hcn-
68	HNC⁺	hydrogen isocyanide cation	hnc+
69	HCP⁺	Phosphaethyne cation	hcp+
70	LiNH₂	lithium amide	linh2
71	H₂NN	Isodiazene	h2nn
72	CH₂NH⁺	Methanimine cation	ch2nh+
73	CHNH₂	aminomethylene	chnh2
74	CHNH₂⁺	Aminocarbene cation	chnh2+
75	BH₂NH₂	Boranamine	bh2nh2
76	N₂H₄	Hydrazine	n2h4
77	CH₃NH₂	methyl amine	ch3nh2
78	SiH₃NH₂	Silane, amino	sih3nh2
79	BH₃PH₃	borane phosphine	bh3ph3
80	N₂H₇⁺	ammonia ammonium dimer	n2h7+
81	LiSe	Lithium monoselenide	lise
82	ZnO	zinc monoxide	zno
83	GaS	Gallium monosulfide	gas
84	BO⁺	boron monoxide cation	bo+
85	CSe	Carbon monoselenide	cse
86	SiSe	Silicon Monoselenide	sise
87	SiSe⁺	Silicon Monoselenide cation	sise+
88	GeSe	Germanium monoselenide	gese
89	O₂^--	dioxygen dianion	o2--
90	TeO	Tellurium monoxide	teo
91	Te₂	Tellurium diatomic	te2
92	CaOH	Calcium monohydroxide	caoh
93	COH	Hydroxymethylidyne	coh
94	HNO^-	Nitrosyl hydride anion	hno-
95	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
96	SOH	Sulfur Hydroxide	soh
97	SOH⁺	Sulfur Monoxide, protonated	soh+
98	H₂CSe	Selenoformaldehyde	h2cse
99	H₂OO	water oxide	h2oo
100	HOSH	hydrogen thioperoxide	hosh
101	H₂Se₂	hydrogen diselenide	h2se2
102	NH₂OH⁺	Hydroxylamine cation	nh2oh+
103	NH₂SH	Thiohydroxylamine	nh2sh
104	NH₃S	sulfidoazane	nh3s
105	SiH₃OH	silanol	sih3oh
106	CH₃SeH	Methane selenol	ch3seh
107	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
108	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
109	H₂ONH₃	Water Ammonia Dimer	h2onh3
110	LiI	Lithium Iodide	lii
111	NaI	Sodium Iodide	nai
112	KI	Potassium Iodide	ki
113	ZnF^-	Zinc monofluoride anion	znf-
114	ZnF⁺	Zinc monofluoride cation	znf+
115	CaBr	Calcium monobromide	cabr
116	BF^-	Boron monofluoride anion	bf-
117	BF⁺	Boron monofluoride cation	bf+
118	AlBr	Aluminum monobromide	albr
119	AlI	Aluminum monoiodide	ali
120	GaBr	Gallium monobromide	gabr
121	CF⁺	carbon monofluoride cation	cf+
122	GeCl⁺	Germanium monochloride cation	gecl+
123	SiBr⁺	Silicon monobromide cation	sibr+
124	NF^-	nitrogen monofluorine anion	nf-
125	NF⁺	nitrogen monofluoirde cation	nf+
126	PBr	Phosphorus monobromide	pbr
127	SbF	Antimony monofluoride	sbf
128	SbCl	Antimony monochloride	sbcl
129	FO^-	flourine oxide anion	fo-
130	FO⁺	fluorine monoxide cation	fo+
131	BrO⁺	Bromine monoxide cation	bro+
132	SBr	Sulfur monobromide radical	sbr
133	SBr⁺	Sulfur monobromide cation	sbr+
134	IO	Iodine monoxide	io
135	SeBr	Selenium monobromide	sebr
136	ClF^-	clorine monofluoride anion	clf-
137	IF	Iodine monofluoride	if
138	ICl	Iodine monochloride	icl
139	IBr	Iodine monobromide	ibr
140	I₂	Iodine diatomic	i2
141	I₂⁺	Iodine diatomic cation	i2+
142	HSiF	fluorosilylene	hsif
143	HSiCl	Chlorosilylene	hsicl
144	HSiBr	monobromosilylene	hsibr
145	HOCl⁺	hypochlorous acid cation	hocl+
146	HOI	Hypoiodous acid	hoi
147	FHF	Hydrogen difluoride	fhf
148	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
149	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
150	CH₂F⁺	fluoromethyl cation	ch2f+
151	CH₂Cl⁺	chloromethyl cation	ch2cl+
152	NH₂Cl	chloramine	nh2cl
153	H₂F₂	Hydrogen fluoride dimer	h2f2
154	CH₃F⁺	methyl fluoride cation	ch3f+
155	CH₃Cl⁺	Methyl chloride cation	ch3cl+
156	GeH₃F	monofluorogermane	geh3f
157	GeH₃Cl	monochlorogermane	geh3cl
158	CH₃I	methyl iodide	ch3i
159	SiH₃I	Silyl Iodide	sih3i
160	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
161	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
162	NH₄Cl	Ammonium chloride	nh4cl
163	LiNe⁺	Lithium Neon cation	line+
164	SiC₂	Silicon dicarbide	sic2
165	C₃H₆	Cyclopropane	c3h6
166	CH₂CHCH₃	Propene	propene
167	Si₃H₈	trisilane	si3h8
168	CuCN	Copper cyanide	cucn
169	AlCN	Aluminum monocyanide	alcn
170	AlNC	Aluminum isocyanide	alnc
171	CNN	Diazocarbene	cnn
172	N₃^-	azide anion	n3-
173	HCNN	diazomethyl radical	hcnn
174	HN₃⁺	Hydrazoic acid cation	hn3+
175	CH₂N₂	diazirine	ch2n2
176	CH₂NN	diazomethane	ch2nn
177	HNNNH⁺	1,2-Triazadienium	n2h3+
178	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
179	CH₃CN^-	acetonitrile anion	ch3cn-
180	CH₃CN⁺	Acetonitrile cation	ch3cn+
181	HCNCH₂⁺	2H-Azirine cation	hcnch2+
182	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
183	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
184	NHCHNH₂	aminomethanimine	cn2h4
185	C₂H₅N	Aziridine	c2h5n
186	NH₂BHNH₂	diaminoborane	nh2bhnh2
187	CH₃NHCH₃	Dimethylamine	ch3nhch3
188	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
189	Na₂S	Sodium sulfide	na2s
190	LiO₂	Lithium dioxide	lio2
191	NaO₂	Sodium superoxide	nao2
192	CO₂	Carbon dioxide	co2
193	CO₂^-	Carbon dioxide anion	co2-
194	CS₂	Carbon disulfide	cs2
195	CS₂⁺	Carbon disulfide cation	cs2+
196	SCSe	Carbon sulfide selenide	scse
197	SCTe	Carbon sulfide Telluride	scte
198	NSO	sulfinyl amidogen	NSO
199	SNO	Nitrogen oxide sulfide	sno
200	TeO₂	Tellurium Dioxide	teo2
201	CS₂H⁺	Carbon disulfide, protonated	cs2h+
202	HNCO	Isocyanic acid	hnco
203	HNCS	Isothiocyanic acid	hncs
204	HSCN	thiocyanic acid	hscn
205	HNNO	nitrosoazane	hnno
206	C₂H₂O	Oxirene	oxirene
207	CH₂CS	Thioketene	ch2cs
208	CH₂O₂	Dioxirane	diox
209	CH₃CO^-	Acetyl anion	ch3co-
210	CHSNH₂	thioformamide	chsnh2
211	NHCHSH	Methanimidothioic acid	nhchsh
212	C₂H₄O	Ethylene oxide	c2h4o
213	C₂H₄O⁺	ethylene oxide cation	c2h4o+
214	CH₃CHO⁺	acetaldehyde cation	ch3cho+
215	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
216	CH₂CHSH	Ethenethiol	ch2chsh
217	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
218	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
219	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
220	HSCH₂SH	Methanedithiol	ch4s2
221	H₂OH₂CO	water formaldehyde dimer	h2oh2co
222	NH₂CH₂OH	aminomethanol	nh2ch2oh
223	CH₃CH₂OH	Ethanol	etoh
224	CH₃OCH₃	Dimethyl ether	meome
225	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
226	CH₃OHH₂O	methanol water dimer	ch3ohh2o
227	H₂OCH₃OH	water methanol dimer	h2och3oh
228	ICN	Cyanogen iodide	icn
229	FBO	Boron monofluoride monoxide	fbo
230	BeBr₂	Beryllium bromide	bebr2
231	CaBr₂	Calcium dibromide	cabr2
232	OPCl	Phosphorus oxychloride	opcl
233	INO	Nitrosyl iodide	ino
234	FOO	Dioxygen monofluoride radical	foo
235	FOO⁺	Fluorine dioxide cation	foo+
236	BrOO	Bromine dioxide	broo
237	PF₂	Phosphorus difluoride	pf2
238	PF₂⁺	Phosphorus difluoride cation	pf2+
239	SeF₂	Selenium difluoride	sef2
240	SeCl₂	Selenium Dichloride	secl2
241	SBr₂	Sulfur dibromide	sbr2
242	SeBr₂	Selenium dibromide	sebr2
243	Br₃^-	tribromide anion	br3-
244	I₃^-	triiodide	i3-
245	SFCl	Sulfur chloride fluoride	sfcl
246	CHF₂⁺	difluoromethyl cation	chf2+
247	CHFCl	Chlorofluoromethyl radical	chfcl
248	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
249	CHCl₂⁺	dichloromethyl cation	chcl2+
250	CHBr₂	dibromomethyl radical	chbr2
251	NHF₂	difluoramine	nhf2
252	NHCl₂	dichloroamine	nhcl2
253	CH₂F₂	Methane, difluoro-	ch2f2
254	SiH₂F₂	difluorosilane	sih2f2
255	CH₂Cl₂	Methylene chloride	ch2cl2
256	CH₂FI	fluoroiodomethane	ch2fi
257	CH₂ClI	chloroiodomethane	ch2cli
258	CH₂BrI	bromoiodomethane	ch2bri
259	CH₂I₂	Diiodomethane	ch2i2
260	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
261	CH₂CHF	Ethene, fluoro-	ch2chf
262	CH₂CHF⁺	fluoroethene cation	ch2chf+
263	C₂H₃Cl	Ethene, chloro-	ch2chcl
264	C₂H₃I	Vinyl iodide	c2h3i
265	CH₂FOH	fluoromethanol	ch2foh
266	CH₃OCl	methyl hypochlorite	ch3ocl
267	C₂H₅F	fluoroethane	c2h5f
268	CH₃CH₂Cl	Ethyl chloride	c2h5cl
269	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
270	C₂H₅I	Ethyl iodide	c2h5i
271	XeF₂	Xenon difluoride	xef2
272	C₄H₄	Tetrahedrane	c4h4
273	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
274	B(CH₃)₃	trimethylborane	bme3
275	Al(CH₃)₃	trimethyl aluminum	tma
276	CH₃CH(CH₃)CH₃	Isobutane	isobutane
277	SiH(CH₃)₃	trimethylsilane	trimsi
278	H₂CNCN	cyanamide, methylene	ch2ncn
279	HNCCNH	Ethenediimine	hnccnh
280	C₃H₃N	acrylonitrile	ch2chcn
281	C₂H₅CN	ethyl cyanide	c2h5cn
282	H₂NCHCHNH₂	diaminoethylene	dae
283	C₃H₇N	Azetidine	azet
284	C₄H₈	cyclobutane	cbutane
285	C₂H₈N₂	Ethylenediamine	ethdiam
286	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
287	N(CH₃)₃	Trimethylamine	trimeam
288	N(SiH₃)₃	trisilylamine	tsa
289	As(CH₃)₃	trimethyl arsine	tmas
290	Li₂O₂	dilithium dioxide	li2o2
291	Na₂O₂	disodium dioxide	na2o2
292	K₂O₂	dipotassium dioxide	k2o2
293	CS₃^--	Carbonotrithioate	cs3--
294	SO₃^--	Sulfate dianion	so3--
295	S₄	Sulfur tetramer	s4
296	TeO₃	Tellurium trioxide	teo3
297	HCO₃^-	bicarbonate anion	hco3-
298	C₂H₂CO	cyclopropenone	c2h2co
299	C₃H₂O	Propadienal	c3h2o
300	HCCCHO	2-propynal	hcccho
301	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
302	H₂CS₃	thiocarbonic acid	h2cs3
303	C₂H₃NO	Nitrosoethylene	c2h3no
304	CH₃NCO	methylisocyante	ch3nco
305	HOCH₂CN	cyanomethanol	hoch2cn
306	CH₃COO^-	acetate anion	ch3coo-
307	CH₃NO₂	Methane, nitro-	ch3no2
308	H₃AlO₃	Aluminum hydroxide	h3alo3
309	C₃H₄O	2-Propyn-1-ol	c107197
310	CH₂CHCHO	Acrolein	c3h4o
311	NH₂CONH₂⁺	Urea cation	urea+
312	NH₂CSNH₂	Thiourea	thiourea
313	CH₃COOH	Acetic acid	ch3cooh
314	CH₃OCHO	methyl formate	ch3ocho
315	CHOCH₂OH	hydroxy acetaldehyde	haa
316	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
317	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
318	HCOOHH₂O	Formic acid water dimer	hcoohh2o
319	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
320	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
321	CH₃C(OH)=NH	Ethaninidic acid	eia
322	CH₃CONH₂	Acetamide	acetamide
323	CH₃CSNH₂	Ethanethioamide	ch3csnh2
324	C₂H₅OO	ethylperoxy radical	c2h5oo
325	C₃H₆O	Propylene oxide	prox
326	CH₃CH₂CHO	Propanal	propanal
327	CH₃COCH₃	Acetone	acetone
328	C₃H₆S	Thietane	thietane
329	C₂H₆O₂	1,2-Ethanediol	ethdiol
330	CH₃SOCH₃	Dimethyl sulfoxide	dmso
331	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
332	C₃H₇OH	1-Propanol	proh
333	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
334	C₃H₇SH	1-Propanethiol	prsh
335	CH₃CHSHCH₃	2-Propanethiol	isoprsh
336	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
337	Li₂F₂	Lithium fluoride dimer	li2f2
338	Na₂F₂	Sodium Fluoride Dimer	na2f2
339	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
340	CF₂O	Carbonic difluoride	f2co
341	CF₂O⁺	Carbonic difluoride cation	f2co+
342	COFCl	Carbonic chloride fluoride	cofcl
343	CCl₂O	Phosgene	cl2co
344	BClF₂	Chlorodifluoroborane	bclf2
345	BCl₃⁺	Boron Trichloride cation	bcl3+
346	AlBr₃	Aluminum Bromide	albr3
347	ClO₃	Chlorine trioxide	clo3
348	BrO₃^-	Bromate anion	bro3-
349	CF₂Cl	difluorochloromethyl radical	cf2cl
350	CFCl₂	dichlorofluoromethyl radical	cfcl2
351	CBr₃	tribromomethyl radical	cbr3
352	SSCl₂	Thiothionyl chloride	sscl2
353	SbF₃	Antimony Trifluoride	sbf3
354	SbCl₃	Antimony Trichloride	sbcl3
355	AsBr₃	Arsenic tribromide	asbr3
356	NI₃	Nitrogen triiodide	ni3
357	PI₃	Phosphorus triiodide	pi3
358	IF₃	iodone trifluoride	if3
359	CHF₃	Methane, trifluoro-	chf3
360	CHF₂Cl	difluorochloromethane	chf2cl
361	SiHF₃	trifluorosilane	sihf3
362	CHFCl₂	fluorodichloromethane	chfcl2
363	CHCl₃	Chloroform	chcl3
364	CHF₂I	difluoroiodomethane	chf2i
365	CHBr₂F	dibromofluoromethane	chbr2f
366	CHFClI	fluorochloroiodomethane	chfcli
367	CHCl₂I	dichloroiodomethane	chcl2i
368	CHClBr₂	Methane, dibromochloro-	chclbr2
369	CHBr₃	bromoform	chbr3
370	CHI₃	Iodoform	chi3
371	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
372	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
373	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
374	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
375	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
376	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
377	CH₂ClCHO	chloroacetaldehyde	ch2clcho
378	CH₃COCl	Acetyl Chloride	ch3cocl
379	C₂H₄F₂	1,2-difluoroethane	c2h4f2
380	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
381	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
382	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
383	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
384	CH₂CFCH₃	2-fluoropropene	2fpro
385	CH₂CHCH₂F	Allyl Fluoride	allylf
386	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
387	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
388	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
389	CH₃CH₂CH₂Br	n-propyl bromide	prbr
390	CH₃CHBrCH₃	i-propyl bromide	iprbr
391	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
392	C₅H₄	pentatetraene	ptrene
393	C₅H₅^-	cylopentadienyl anion	c5h5-
394	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
395	C₅H₇	1,3-pentadienyl radical	pdyl
396	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
397	C₅H₈	Bicyclo[1.1.1]pentane	bcp
398	C₅H₈	Cyclopentene	c142290
399	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
400	C₅H₁₀	Cyclopentane	c287923
401	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
402	C₅H₁₂	Butane, 2-methyl-	buta2
403	C₅H₁₂	Pentane	pentane
404	Si(CH₃)₄	tetramethylsilane	tms
405	C₃H₂N₂	Malononitrile	c3h2n2
406	C₂H₃N₃	1H-1,2,4-Triazole	c288880
407	C₃H₄N₂	1H-Pyrazole	1hpyraz
408	C₄H₅N	2H-pyrrole	pyrrole2
409	C₄H₅N	3H-pyrrole	pyrrole3
410	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
411	C₃H₆N₂	3-Aminopropionitrile	c151188
412	C₅H₈	Bicyclo[2.1.0]pentane	c185944
413	C₅H₈	Spiropentane	c157404
414	C₄H₉N	Pyrrolidine	pyrrolidine
415	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
416	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
417	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
418	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
419	B₂O₃	diboron trioxide	b2o3
420	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
421	CHOOCHO	diformyl ether	choocho
422	C₃H₃NO	Isoxazole	isox
423	C₃H₃NS	Thiazole	thiazole
424	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
425	C₄H₄O	Furan	furan
426	C₄H₄O⁺	Furan cation	furan+
427	C₄H₄S	Thiophene	furans
428	C₄H₄Se	selenophene	c4h4se
429	C₃H₄O₂	β–Propiolactone	beta
430	C₃H₄O₂	2-Propenoic acid	propenoic2
431	C₂H₄O₃	trioxolane124	triox
432	HOCH₂COOH	Hydroxyacetic acid	hac
433	CH₂CHCONH₂	Acrylamide	c79061
434	CH₅N₃S	Hydrazinecarbothioamide	c79196
435	H₂NCH₂COOH	Glycine	glycine
436	CH₃COOCH₃	methyl acetate	aame
437	HCOOC₂H₅	Ethyl formate	faee
438	C₃H₇NO	dimethylformamide	dmf
439	C₃H₇NO	Propanamide	propanam
440	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
441	C₄H₈O	Furan, tetrahydro-	thf
442	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
443	CH₃COCH₂CH₃	2-Butanone	buta2one
444	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
445	CHOCH₂CH₂CH₃	Butanal	butanal
446	C₃H₈O₂	Methane, dimethoxy-	c109875
447	C₃H₈O₂	Propylene glycol	c57556
448	C₃H₈S₂	1,3-Propanedithiol	c109808
449	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
450	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
451	C₄H₁₀O	Ethoxy ethane	etoet
452	C₄H₁₀O⁺	1-Butanol cation	butanol1+
453	C₂H₅SC₂H₅	Diethyl sulfide	etset
454	C₄H₉SH	1-Butanethiol	bush
455	TiCl₄	Titanium tetrachloride	ticl4
456	CF₄	Carbon tetrafluoride	cf4
457	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
458	CF₂Cl₂	difluorodichloromethane	cf2cl2
459	CFCl₃	Trichloromonofluoromethane	cfcl3
460	CCl₄	Carbon tetrachloride	ccl4
461	CCl₄⁺	Carbon tetrachloride cation	ccl4+
462	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
463	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
464	CF₃I	trifluoroiodomethane	cf3i
465	CBrCl₃	Methane, bromotrichloro-	cbrcl3
466	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
467	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
468	CCl₃I	trichloroiodomethane	ccl3i
469	CFClBrI	fluorochlorobromoiodomethane	cfclbri
470	CF₂I₂	difluorodiiodomethane	cf2i2
471	CCl₂I₂	dichlorodiiodomethane	ccl2i2
472	CBr₃I	tribromoiododmethane	cbr3i
473	GeBr₄	Germanium tetrabromide	gebr4
474	CI₄	tetraiodomethane	ci4
475	SiI₄	silicon tetraiodide	sii4
476	SeF₄	Selenium tetrafluoride	sef4
477	SCl₄	Sulfur tetrachloride	scl4
478	C₂HF₃	Trifluoroethylene	c2hf3
479	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
480	CHClCCl₂	Trichloroethylene	chclccl2
481	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
482	CH₂ClCCCl	1,3-dichloropropyne	ch2clcccl
483	CHClCCHCl	1,3-dichloroallene	chclcchcl
484	CHCl₂CCH	3,3-dichloropropyne	chcl2cch
485	CHCl₂CHO	dichloroacetaldehyde	chcl2cho
486	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	ch2fchf2
487	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
488	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
489	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
490	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
491	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
492	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
493	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
494	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
495	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
496	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
497	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
498	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
499	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
500	C₄H₉F	1-fluorobutane	butaf1

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

NaH^-

sodium hydride anion

nah-

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH⁺

Zinc, protonated

znh+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH₂^-

methylene anion

ch2-

CH₄

Methane

ch4

CH₄⁺

Methane cation

ch4+

SiH₂D₂

silane-d2

sih2d2

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Arsenic atomic

Antimony atom

SbH

Antimony monohydride

sbh

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

NH₄

Ammonium radical

nh4

PH₄

Phosphoranyl radical

ph4

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂O^-

water anion

h2o-

H₂O⁺

water cation

h2o+

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

HeLi⁺

Helium Lithium cation

heli+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

LiAl

Lithium Aluminum

lial

B₂^-

Boron diatomic anion

b2-

HBBH

Diborane(2)

hbbh

B₂H₆⁺

Diborane cation

b2h6

CaC

Calcium monocarbide

cac

SiGe

Silicon Germanium

sige

C₂H₂

Acetylene

c2h2

CCH₂

vinylidene

H₂CC^-

vinylidene anion

h2cc-

HCCH^-

acetylene anion

c2h2-

Si₂H₂

disilyne

si2h2

CuCH₃

monomethyl copper

cuch3

C₂H₄

Ethylene

c2h4

Si₂H₄

Disilene

si2h4

LiP

Lithium monophosphide

lip

MgN

Magnesium Nitride

mgn

BN^-

boron nitride anion

bn-

BN⁺

boron nitride cation

bn+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCN^-

Hydrogen cyanide anion

hcn-

HNC⁺

hydrogen isocyanide cation

hnc+

HCP⁺

Phosphaethyne cation

hcp+

LiNH₂

lithium amide

linh2

H₂NN

Isodiazene

h2nn

CH₂NH⁺

Methanimine cation

ch2nh+

CHNH₂

aminomethylene

chnh2

CHNH₂⁺

Aminocarbene cation

chnh2+

BH₂NH₂

Boranamine

bh2nh2

N₂H₄

Hydrazine

n2h4

CH₃NH₂

methyl amine

ch3nh2

SiH₃NH₂

Silane, amino

sih3nh2

BH₃PH₃

borane phosphine

bh3ph3

N₂H₇⁺

ammonia ammonium dimer

n2h7+

LiSe

Lithium monoselenide

lise

ZnO

zinc monoxide

zno

GaS

Gallium monosulfide

gas

BO⁺

boron monoxide cation

bo+

CSe

Carbon monoselenide

cse

SiSe

Silicon Monoselenide

sise

SiSe⁺

Silicon Monoselenide cation

sise+

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

CaOH

Calcium monohydroxide

caoh

COH

Hydroxymethylidyne

coh

HNO^-

Nitrosyl hydride anion

hno-

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

SOH

Sulfur Hydroxide

soh

SOH⁺

Sulfur Monoxide, protonated

soh+

H₂CSe

Selenoformaldehyde

h2cse

H₂OO

water oxide

h2oo

100

HOSH

hydrogen thioperoxide

hosh

101

H₂Se₂

hydrogen diselenide

h2se2

102

NH₂OH⁺

Hydroxylamine cation

nh2oh+

103

NH₂SH

Thiohydroxylamine

nh2sh

104

NH₃S

sulfidoazane

nh3s

105

SiH₃OH

silanol

sih3oh

106

CH₃SeH

Methane selenol

ch3seh

107

NH₂OH₂⁺

protonated hydroxylamine

nh2oh2+

108

NH₃OH⁺

N-protonated hydroxylamine

nh3oh+

109

H₂ONH₃

Water Ammonia Dimer

h2onh3

110

LiI

Lithium Iodide

lii

111

NaI

Sodium Iodide

nai

112

Potassium Iodide

113

ZnF^-

Zinc monofluoride anion

znf-

114

ZnF⁺

Zinc monofluoride cation

znf+

115

CaBr

Calcium monobromide

cabr

116

BF^-

Boron monofluoride anion

bf-

117

BF⁺

Boron monofluoride cation

bf+

118

AlBr

Aluminum monobromide

albr

119

AlI

Aluminum monoiodide

ali

120

GaBr

Gallium monobromide

gabr

121

CF⁺

carbon monofluoride cation

cf+

122

GeCl⁺

Germanium monochloride cation

gecl+

123

SiBr⁺

Silicon monobromide cation

sibr+

124

NF^-

nitrogen monofluorine anion

nf-

125

NF⁺

nitrogen monofluoirde cation

nf+

126

PBr

Phosphorus monobromide

pbr

127

SbF

Antimony monofluoride

sbf

128

SbCl

Antimony monochloride

sbcl

129

FO^-

flourine oxide anion

fo-

130

FO⁺

fluorine monoxide cation

fo+

131

BrO⁺

Bromine monoxide cation

bro+

132

SBr

Sulfur monobromide radical

sbr

133

SBr⁺

Sulfur monobromide cation

sbr+

134

Iodine monoxide

135

SeBr

Selenium monobromide

sebr

136

ClF^-

clorine monofluoride anion

clf-

137

Iodine monofluoride

138

ICl

Iodine monochloride

icl

139

IBr

Iodine monobromide

ibr

140

I₂

Iodine diatomic

141

I₂⁺

Iodine diatomic cation

i2+

142

HSiF

fluorosilylene

hsif

143

HSiCl

Chlorosilylene

hsicl

144

HSiBr

monobromosilylene

hsibr

145

HOCl⁺

hypochlorous acid cation

hocl+

146

HOI

Hypoiodous acid

hoi

147

FHF

Hydrogen difluoride

fhf

148

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

149

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

150

CH₂F⁺

fluoromethyl cation

ch2f+

151

CH₂Cl⁺

chloromethyl cation

ch2cl+

152

NH₂Cl

chloramine

nh2cl

153

H₂F₂

Hydrogen fluoride dimer

h2f2

154

CH₃F⁺

methyl fluoride cation

ch3f+

155

CH₃Cl⁺

Methyl chloride cation

ch3cl+

156

GeH₃F

monofluorogermane

geh3f

157

GeH₃Cl

monochlorogermane

geh3cl

158

CH₃I

methyl iodide

ch3i

159

SiH₃I

Silyl Iodide

sih3i

160

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

161

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

162

NH₄Cl

Ammonium chloride

nh4cl

163

LiNe⁺

Lithium Neon cation

line+

164

SiC₂

Silicon dicarbide

sic2

165

C₃H₆

Cyclopropane

c3h6

166

CH₂CHCH₃

Propene

propene

167

Si₃H₈

trisilane

si3h8

168

CuCN

Copper cyanide

cucn

169

AlCN

Aluminum monocyanide

alcn

170

AlNC

Aluminum isocyanide

alnc

171

CNN

Diazocarbene

cnn

172

N₃^-

azide anion

n3-

173

HCNN

diazomethyl radical

hcnn

174

HN₃⁺

Hydrazoic acid cation

hn3+

175

CH₂N₂

diazirine

ch2n2

176

CH₂NN

diazomethane

ch2nn

177

HNNNH⁺

1,2-Triazadienium

n2h3+

178

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

179

CH₃CN^-

acetonitrile anion

ch3cn-

180

CH₃CN⁺

Acetonitrile cation

ch3cn+

181

HCNCH₂⁺

2H-Azirine cation

hcnch2+

182

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

183

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

184

NHCHNH₂

aminomethanimine

cn2h4

185

C₂H₅N

Aziridine

c2h5n

186

NH₂BHNH₂

diaminoborane

nh2bhnh2

187

CH₃NHCH₃

Dimethylamine

ch3nhch3

188

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

189

Na₂S

Sodium sulfide

na2s

190

LiO₂

Lithium dioxide

lio2

191

NaO₂

Sodium superoxide

nao2

192

CO₂

Carbon dioxide

co2

193

CO₂^-

Carbon dioxide anion

co2-

194

CS₂

Carbon disulfide

cs2

195

CS₂⁺

Carbon disulfide cation

cs2+

196

SCSe

Carbon sulfide selenide

scse

197

SCTe

Carbon sulfide Telluride

scte

198

NSO

sulfinyl amidogen

NSO

199

SNO

Nitrogen oxide sulfide

sno

200

TeO₂

Tellurium Dioxide

teo2

201

CS₂H⁺

Carbon disulfide, protonated

cs2h+

202

HNCO

Isocyanic acid

hnco

203

HNCS

Isothiocyanic acid

hncs

204

HSCN

thiocyanic acid

hscn

205

HNNO

nitrosoazane

hnno

206

C₂H₂O

Oxirene

oxirene

207

CH₂CS

Thioketene

ch2cs

208

CH₂O₂

Dioxirane

diox

209

CH₃CO^-

Acetyl anion

ch3co-

210

CHSNH₂

thioformamide

chsnh2

211

NHCHSH

Methanimidothioic acid

nhchsh

212

C₂H₄O

Ethylene oxide

c2h4o

213

C₂H₄O⁺

ethylene oxide cation

c2h4o+

214

CH₃CHO⁺

acetaldehyde cation

ch3cho+

215

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

h2coch2+

216

CH₂CHSH

Ethenethiol

ch2chsh

217

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

218

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

219

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

220

HSCH₂SH

Methanedithiol

ch4s2

221

H₂OH₂CO

water formaldehyde dimer

h2oh2co

222

NH₂CH₂OH

aminomethanol

nh2ch2oh

223

CH₃CH₂OH

Ethanol

etoh

224

CH₃OCH₃

Dimethyl ether

meome

225

CH₃SCH₃⁺

dimethyl sulfide cation

mesme+

226

CH₃OHH₂O

methanol water dimer

ch3ohh2o

227

H₂OCH₃OH

water methanol dimer

h2och3oh

228

ICN

Cyanogen iodide

icn

229

FBO

Boron monofluoride monoxide

fbo

230

BeBr₂

Beryllium bromide

bebr2

231

CaBr₂

Calcium dibromide

cabr2

232

OPCl

Phosphorus oxychloride

opcl

233

INO

Nitrosyl iodide

ino

234

FOO

Dioxygen monofluoride radical

foo

235

FOO⁺

Fluorine dioxide cation

foo+

236

BrOO

Bromine dioxide

broo

237

PF₂

Phosphorus difluoride

pf2

238

PF₂⁺

Phosphorus difluoride cation

pf2+

239

SeF₂

Selenium difluoride

sef2

240

SeCl₂

Selenium Dichloride

secl2

241

SBr₂

Sulfur dibromide

sbr2

242

SeBr₂

Selenium dibromide

sebr2

243

Br₃^-

tribromide anion

br3-

244

I₃^-

triiodide

i3-

245

SFCl

Sulfur chloride fluoride

sfcl

246

CHF₂⁺

difluoromethyl cation

chf2+

247

CHFCl

Chlorofluoromethyl radical

chfcl

248

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

249

CHCl₂⁺

dichloromethyl cation

chcl2+

250

CHBr₂

dibromomethyl radical

chbr2

251

NHF₂

difluoramine

nhf2

252

NHCl₂

dichloroamine

nhcl2

253

CH₂F₂

Methane, difluoro-

ch2f2

254

SiH₂F₂

difluorosilane

sih2f2

255

CH₂Cl₂

Methylene chloride

ch2cl2

256

CH₂FI

fluoroiodomethane

ch2fi

257

CH₂ClI

chloroiodomethane

ch2cli

258

CH₂BrI

bromoiodomethane

ch2bri

259

CH₂I₂

Diiodomethane

ch2i2

260

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

261

CH₂CHF

Ethene, fluoro-

ch2chf

262

CH₂CHF⁺

fluoroethene cation

ch2chf+

263

C₂H₃Cl

Ethene, chloro-

ch2chcl

264

C₂H₃I

Vinyl iodide

c2h3i

265

CH₂FOH

fluoromethanol

ch2foh

266

CH₃OCl

methyl hypochlorite

ch3ocl

267

C₂H₅F

fluoroethane

c2h5f

268

CH₃CH₂Cl

Ethyl chloride

c2h5cl

269

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

270

C₂H₅I

Ethyl iodide

c2h5i

271

XeF₂

Xenon difluoride

xef2

272

C₄H₄

Tetrahedrane

c4h4

273

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

274

B(CH₃)₃

trimethylborane

bme3

275

Al(CH₃)₃

trimethyl aluminum

tma

276

CH₃CH(CH₃)CH₃

Isobutane

isobutane

277

SiH(CH₃)₃

trimethylsilane

trimsi

278

H₂CNCN

cyanamide, methylene

ch2ncn

279

HNCCNH

Ethenediimine

hnccnh

280

C₃H₃N

acrylonitrile

ch2chcn

281

C₂H₅CN

ethyl cyanide

c2h5cn

282

H₂NCHCHNH₂

diaminoethylene

dae

283

C₃H₇N

Azetidine

azet

284

C₄H₈

cyclobutane

cbutane

285

C₂H₈N₂

Ethylenediamine

ethdiam

286

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

287

N(CH₃)₃

Trimethylamine

trimeam

288

N(SiH₃)₃

trisilylamine

tsa

289

As(CH₃)₃

trimethyl arsine

tmas

290

Li₂O₂

dilithium dioxide

li2o2

291

Na₂O₂

disodium dioxide

na2o2

292

K₂O₂

dipotassium dioxide

k2o2

293

CS₃^--

Carbonotrithioate

cs3--

294

SO₃^--

Sulfate dianion

so3--

295

S₄

Sulfur tetramer

296

TeO₃

Tellurium trioxide

teo3

297

HCO₃^-

bicarbonate anion

hco3-

298

C₂H₂CO

cyclopropenone

c2h2co

299

C₃H₂O

Propadienal

c3h2o

300

HCCCHO

2-propynal

hcccho

301

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

302

H₂CS₃

thiocarbonic acid

h2cs3

303

C₂H₃NO

Nitrosoethylene

c2h3no

304

CH₃NCO

methylisocyante

ch3nco

305

HOCH₂CN

cyanomethanol

hoch2cn

306

CH₃COO^-

acetate anion

ch3coo-

307

CH₃NO₂

Methane, nitro-

ch3no2

308

H₃AlO₃

Aluminum hydroxide

h3alo3

309

C₃H₄O

2-Propyn-1-ol

c107197

310

CH₂CHCHO

Acrolein

c3h4o

311

NH₂CONH₂⁺

Urea cation

urea+

312

NH₂CSNH₂

Thiourea

thiourea

313

CH₃COOH

Acetic acid

ch3cooh

314

CH₃OCHO

methyl formate

ch3ocho

315

CHOCH₂OH

hydroxy acetaldehyde

haa

316

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

317

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

318

HCOOHH₂O

Formic acid water dimer

hcoohh2o

319

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

320

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

321

CH₃C(OH)=NH

Ethaninidic acid

eia

322

CH₃CONH₂

Acetamide

acetamide

323

CH₃CSNH₂

Ethanethioamide

ch3csnh2

324

C₂H₅OO

ethylperoxy radical

c2h5oo

325

C₃H₆O

Propylene oxide

prox

326

CH₃CH₂CHO

Propanal

propanal

327

CH₃COCH₃

Acetone

acetone

328

C₃H₆S

Thietane

thietane

329

C₂H₆O₂

1,2-Ethanediol

ethdiol

330

CH₃SOCH₃

Dimethyl sulfoxide

dmso

331

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

332

C₃H₇OH

1-Propanol

proh

333

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

334

C₃H₇SH

1-Propanethiol

prsh

335

CH₃CHSHCH₃

2-Propanethiol

isoprsh

336

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

337

Li₂F₂

Lithium fluoride dimer

li2f2

338

Na₂F₂

Sodium Fluoride Dimer

na2f2

339

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

340

CF₂O

Carbonic difluoride

f2co

341

CF₂O⁺

Carbonic difluoride cation

f2co+

342

COFCl

Carbonic chloride fluoride

cofcl

343

CCl₂O

Phosgene

cl2co

344

BClF₂

Chlorodifluoroborane

bclf2

345

BCl₃⁺

Boron Trichloride cation

bcl3+

346

AlBr₃

Aluminum Bromide

albr3

347

ClO₃

Chlorine trioxide

clo3

348

BrO₃^-

Bromate anion

bro3-

349

CF₂Cl

difluorochloromethyl radical

cf2cl

350

CFCl₂

dichlorofluoromethyl radical

cfcl2

351

CBr₃

tribromomethyl radical

cbr3

352

SSCl₂

Thiothionyl chloride

sscl2

353

SbF₃

Antimony Trifluoride

sbf3

354

SbCl₃

Antimony Trichloride

sbcl3

355

AsBr₃

Arsenic tribromide

asbr3

356

NI₃

Nitrogen triiodide

ni3

357

PI₃

Phosphorus triiodide

pi3

358

IF₃

iodone trifluoride

if3

359

CHF₃

Methane, trifluoro-

chf3

360

CHF₂Cl

difluorochloromethane

chf2cl

361

SiHF₃

trifluorosilane

sihf3

362

CHFCl₂

fluorodichloromethane

chfcl2

363

CHCl₃

Chloroform

chcl3

364

CHF₂I

difluoroiodomethane

chf2i

365

CHBr₂F

dibromofluoromethane

chbr2f

366

CHFClI

fluorochloroiodomethane

chfcli

367

CHCl₂I

dichloroiodomethane

chcl2i

368

CHClBr₂

Methane, dibromochloro-

chclbr2

369

CHBr₃

bromoform

chbr3

370

CHI₃

Iodoform

chi3

371

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

372

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

373

CHClCHCl

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

chclchcle

374

CHClCHCl

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

chclchclz

375

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

376

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

377

CH₂ClCHO

chloroacetaldehyde

ch2clcho

378

CH₃COCl

Acetyl Chloride

ch3cocl

379

C₂H₄F₂

1,2-difluoroethane

c2h4f2

380

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

381

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

382

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

383

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

384

CH₂CFCH₃

2-fluoropropene

2fpro

385

CH₂CHCH₂F

Allyl Fluoride

allylf

386

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

387

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

388

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

389

CH₃CH₂CH₂Br

n-propyl bromide

prbr

390

CH₃CHBrCH₃

i-propyl bromide

iprbr

391

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

392

C₅H₄

pentatetraene

ptrene

393

C₅H₅^-

cylopentadienyl anion

c5h5-

394

C₅H₆

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

c78808

395

C₅H₇

1,3-pentadienyl radical

pdyl

396

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

397

C₅H₈

Bicyclo[1.1.1]pentane

bcp

398

C₅H₈

Cyclopentene

c142290

399

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

400

C₅H₁₀

Cyclopentane

c287923

401

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

402

C₅H₁₂

Butane, 2-methyl-

buta2

403

C₅H₁₂

Pentane

pentane

404

Si(CH₃)₄

tetramethylsilane

tms

405

C₃H₂N₂

Malononitrile

c3h2n2

406

C₂H₃N₃

1H-1,2,4-Triazole

c288880

407

C₃H₄N₂

1H-Pyrazole

1hpyraz

408

C₄H₅N

2H-pyrrole

pyrrole2

409

C₄H₅N

3H-pyrrole

pyrrole3

410

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

411

C₃H₆N₂

3-Aminopropionitrile

c151188

412

C₅H₈

Bicyclo[2.1.0]pentane

c185944

413

C₅H₈

Spiropentane

c157404

414

C₄H₉N

Pyrrolidine

pyrrolidine

415

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

416

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

417

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

418

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

419

B₂O₃

diboron trioxide

b2o3

420

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

421

CHOOCHO

diformyl ether

choocho

422

C₃H₃NO

Isoxazole

isox

423

C₃H₃NS

Thiazole

thiazole

424

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

425

C₄H₄O

Furan

furan

426

C₄H₄O⁺

Furan cation

furan+

427

C₄H₄S

Thiophene

furans

428

C₄H₄Se

selenophene

c4h4se

429

C₃H₄O₂

β–Propiolactone

beta

430

C₃H₄O₂

2-Propenoic acid

propenoic2

431

C₂H₄O₃

trioxolane124

triox

432

HOCH₂COOH

Hydroxyacetic acid

hac

433

CH₂CHCONH₂

Acrylamide

c79061

434

CH₅N₃S

Hydrazinecarbothioamide

c79196

435

H₂NCH₂COOH

Glycine

glycine

436

CH₃COOCH₃

methyl acetate

aame

437

HCOOC₂H₅

Ethyl formate

faee

438

C₃H₇NO

dimethylformamide

dmf

439

C₃H₇NO

Propanamide

propanam

440

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

441

C₄H₈O

Furan, tetrahydro-

thf

442

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

443

CH₃COCH₂CH₃

2-Butanone

buta2one

444

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

445

CHOCH₂CH₂CH₃

Butanal

butanal

446

C₃H₈O₂

Methane, dimethoxy-

c109875

447

C₃H₈O₂

Propylene glycol

c57556

448

C₃H₈S₂

1,3-Propanedithiol

c109808

449

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

450

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

451

C₄H₁₀O

Ethoxy ethane

etoet

452

C₄H₁₀O⁺

1-Butanol cation

butanol1+

453

C₂H₅SC₂H₅

Diethyl sulfide

etset

454

C₄H₉SH

1-Butanethiol

bush

455

TiCl₄

Titanium tetrachloride

ticl4

456

CF₄

Carbon tetrafluoride

cf4

457

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

458

CF₂Cl₂

difluorodichloromethane

cf2cl2

459

CFCl₃

Trichloromonofluoromethane

cfcl3

460

CCl₄

Carbon tetrachloride

ccl4

461

CCl₄⁺

Carbon tetrachloride cation

ccl4+

462

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

463

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

464

CF₃I

trifluoroiodomethane

cf3i

465

CBrCl₃

Methane, bromotrichloro-

cbrcl3

466

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

467

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

468

CCl₃I

trichloroiodomethane

ccl3i

469

CFClBrI

fluorochlorobromoiodomethane

cfclbri

470

CF₂I₂

difluorodiiodomethane

cf2i2

471

CCl₂I₂

dichlorodiiodomethane

ccl2i2

472

CBr₃I

tribromoiododmethane

cbr3i

473

GeBr₄

Germanium tetrabromide

gebr4

474

CI₄

tetraiodomethane

ci4

475

SiI₄

silicon tetraiodide

sii4

476

SeF₄

Selenium tetrafluoride

sef4

477

SCl₄

Sulfur tetrachloride

scl4

478

C₂HF₃

Trifluoroethylene

c2hf3

479

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

480

CHClCCl₂

Trichloroethylene

chclccl2

481

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

482

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

483

CHClCCHCl

1,3-dichloroallene

chclcchcl

484

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

485

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

486

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

487

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

488

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

489

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

490

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

491

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

492

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

493

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

494

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

495

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

496

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

497

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

498

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

499

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

500

C₄H₉F

1-fluorobutane

butaf1

501

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

502

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

503

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

504

XeF₄

Xenon tetrafluoride

xef4

505

C₂H₂N₂O

Furazan

furazan

506

C₆H₆

Prismane

prismane

507

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

508

C₆H₆

Benzene

benzene

509

C₆H₆

Dewar Benzene

dewar

510

C₆H₆⁺

Benzene cation

c6h6+

511

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

512

C₆H₁₀

cyclohexene

513

C₆H₁₂

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

dmcb12t

514

C₆H₁₂

(E)-2-Hexene

e2hexene

515

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

516

C₆H₁₂

3-methylenepentane

c760214

517

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

518

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

519

C₆H₁₂

Cyclohexane

cyclohexane

520

C₆H₁₂

Cyclopentane, methyl-

c96377

521

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

522

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

523

C₆H₁₄

Hexane

hexane

524

C₆H₁₄

Pentane, 2-methyl-

penta2

525

C₆H₁₄

Pentane, 3-methyl-

penta3

526

N₃P₃

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

n3p3

527

C₂H₂N₄

sym-tetrazine

ttz

528

C₃H₃N₃

1,3,5-Triazine

triazine135

529

C₄H₄N₂

1,3-Diazine

diazine13

530

C₄H₄N₂

Pyrazine

pyrazine

531

C₄H₄N₂

Pyridazine

pyridazine

532

C₄H₄N₂

Succinonitrile

c110612

533

C₅H₅N

E-2,4-pentadienenitrile

bdcn

534

C₅H₅N

Pyridine

pyridine

535

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

536

C₅H₉N

Pentanenitrile

c110598

537

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

538

C₅H₁₁N

Piperidine

piper

539

Li₂CO₃

Lithium Carbonate

li2co3

540

C₃H₂O₃

vinylene carbonate

vica

541

C₄H₄O₂

2(5H)-Furanone

furanone

542

C₄H₆O₂

γ–Butyrolactone

c96480

543

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

544

C₄H₇NO

Methacrylamide

c79390

545

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

546

CH₃CH(NH₂)COOH

Alanine

alanine

547

CH₃NHCH₂COOH

Sarcosine

sarcosine

548

NH₂CH₂CH₂COOH

β–alanine

betaalanine

549

NH₂COOC₂H₅

Urethane

urethane

550

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

551

C₄H₈O₂

1,4-Dioxane

dioxan14

552

C₃H₈O₃

1,2,3-Propanetriol

glycerin

553

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

554

C₅H₁₀O

2-Pentanone

mpk

555

C₅H₁₀O

3-Pentanone

dek

556

C₅H₁₀O

Cyclopentanol

c96413

557

C₅H₁₀O

Pentanal

pal

558

C₄H₁₀O₂

1,3-Butanediol

budiol13

559

C₄H₁₀O₂

1,4-Butanediol

budiol14

560

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

561

C₄H₁₀OS

Diethyl sulfoxide

c70291

562

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

563

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

564

C₅H₁₂O

1-Pentanol

pentanol1

565

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

566

C₅H₁₂S

1-Pentanethiol

c110667

567

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

568

C₄F₂

difluorobutadiyne

c4f2

569

CF₃CN

Acetonitrile, trifluoro-

cf3cn

570

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

571

C₂F₄

Tetrafluoroethylene

c2f4

572

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

573

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

574

C₂FCl₃

fluorotrichloroethene

c2fcl3

575

C₂Cl₄

Tetrachloroethylene

c2cl4

576

C₂Br₄

tetrabromoethene

c2br4

577

CF₃OF

Trifluoromethylhypofluorite

cf3of

578

SiF₅^-

silicon pentafluoride anion

sif5-

579

SbCl₅

Antimony pentachloride

sbcl5

580

IF₅

pentafluoroiodine

if5

581

CF₃CHO

trifluoroacetaldehyde

cf3cho

582

CCl₃CHO

trichloroacetaldehyde

ccl3cho

583

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

584

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

585

CHCl₂CHCl₂

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

chcl2chcl2

586

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

587

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

588

C₄H₈Cl₂

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

c2211678

589

C₆H₅CH₃

toluene

590

C₇H₈

cycloheptatriene

cht

591

C₇H₈

Norbornadiene

norbor

592

C₇H₈

Quadricyclane

qucy

593

C₇H₁₂

Norbornane

nor

594

C₇H₁₆

heptane

595

CH(CN)₃

tricyanomethane

mecn3

596

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

597

C₆H₇N

2-Methylpyridine

598

C₆H₅NH₂

aniline

599

C₆H₁₃N

2-Methylpiperidine

pip2m

600

C₆H₁₃N

cyclohexanamine

cham

601

N₂O₅

Dinitrogen pentoxide

n2o5

602

C₄H₂O₃

Maleic Anhydride

malan

603

C₅H₅NO

2-Pyridinol

c109104

604

C₅H₅NO

3-Pyridinol

c109002

605

C₆H₅OH

phenol

606

C₆H₅SH

Benzenethiol

phsh

607

C₄H₈O₂S

Sulfolane

sulfolane

608

CH(C₂H₃)₃

trivinyl methane

tvm

609

C₆H₁₀O

cyclohexanone

chexo

610

C₆H₁₂O

hexanal

c6h12o

611

F₂CCCF₂

tetrafluoroallene

pfa

612

CF₃COCl

trifluoroacetyl chloride

cf3cocl

613

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

614

CF₃CHCl₂

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

cf3chcl2

615

CHCl₂CClF₂

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

chcl2cclf2

616

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

617

C₆H₅Cl

chlorobenzene

bzcl

618

C₆H₅Br

bromobenzene

bzbr

619

C₆H₅CHCH₂

Styrene

styrene

620

C₈H₈

cubane

621

C₆H₅CH₂CH₃

Ethylbenzene

etbz

622

CH₃C₆H₄CH₃

meta-xylene

mxylene

623

CH₃C₆H₄CH₃

paraxylene

pxylene

624

C₈H₁₈

Octane

c8h18

625

C₆H₅CN

phenyl cyanide

phcn

626

C₆H₁₂N₂

Triethylenediamine

ted

627

C₄O₄^--

squarate dianion

c4o4--

628

C₆H₄O₂

parabenzoquinone

pbq

629

C₄H₄N₂O₂

Uracil

uracil

630

C₆H₅CHO

benzaldehyde

benzal

631

C₆H₅OCH₃

Anisole

anisole

632

C₆H₁₂O₂

Methyl pivalate

c598981

633

C₆H₁₂O₂

Hexanoic acid

hexa

634

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

635

CF₂ClCF₂Cl

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

cf2clcf2cl

636

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

637

CF₂ClCFCl₂

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

cf2clcfcl2

638

CF₃CCl₃

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

cf3ccl3

639

C₂F₆

hexafluoroethane

c2f6

640

C₂Cl₆

hexachloroethane

c2cl6

641

IF₇

Iodine heptafluoride

if7

642

C₆H₄F₂

metadifluorobenzene

mdfb

643

C₆H₄F₂

orthodifluorobenzene

odfb

644

C₈H₇N

Indole

indole

645

C₆H₅NO₂

Nitrobenzene

c6h5no2

646

C₆H₅COOH

benzoic acid

benzo

647

C₁₀H₈

naphthalene

naph

648

C₁₀H₁₀

bullvalene

bullv

649

C₁₀H₁₆

adamantane

650

C₃F₈

perfluoropropane

c3f8

651

Fe(CO)₅

Iron pentacarbonyl

ipc

652

Fe(C₅H₅)₂

ferrocene

fecp2

653

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

654

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

655

C₁₂H₈

Acenaphthylene

acenaph

656

C₁₂H₁₀

biphenyl

657

C₆F₆

hexafluorobenzene

c6f6

658

C₁₃H₁₀

Fluorene

fluorene

659

C₁₄H₁₀

Anthracene

anth

660

C₁₄H₁₀

Phenanthrene

phenanthrene

661

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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