CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T)// MP2FC/6-31G* /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He^-	Helium atom anion	²S	K_h
12	He⁺	Helium atom cation	²S	K_h
13	HeH⁺	Helium hydride cation	¹Σ	C_∞v
14	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
15	Li	Lithium atom	²S	K_h
16	Li^-	Lithium atom anion	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na^-	Sodium atom anion	¹S	K_h
19	Cu	Copper atom	²S	K_h
20	Cu^-	Copper atom anion	¹S	K_h
21	Cu⁺	Copper atom cation	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	CuH	Copper monohydride	¹Σ	C_∞v
29	Be	Beryllium atom	¹S	K_h
30	Be^-	Beryllium atom anion	²P	K_h
31	Be⁺	Beryllium atom cation	²S	K_h
32	Mg	Magnesium atom	¹S	K_h
33	Mg^-	Magnesium atom anion	²P	K_h
34	Mg⁺	Magnesium atom cation	²S	K_h
35	Zn	Zinc atom	¹S	K_h
36	BeH	beryllium monohydride	²Σ	C_∞v
37	BeH^-	berylium monohydride anion	¹Σ	C_∞v
38	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
39	MgH	magnesium monohydride	²Σ	C_∞v
40	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
41	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
42	ZnH	Zinc monohydride	²Σ	C_∞v
43	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
44	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
45	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
46	B	Boron atom	²P	K_h
47	B^-	Boron atom anion	³P	K_h
48	B⁺	Boron atom cation	¹S	K_h
49	Al	Aluminum atom	²P	K_h
50	Al^-	Aluminum atom anion	³P	K_h
51	Al⁺	Aluminum atom cation	¹S	K_h
52	BH	Boron monohydride	¹Σ	C_∞v
53	BH^-	boron monohydride anion	²Π	C_∞v
54	BH⁺	boron monohydride cation	²Σ	C_∞v
55	AlH	aluminum monohydride	¹Σ	C_∞v
56	AlH^-	aluminum monohydride anion	²Π	C_∞v
57	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
58	BH₂	boron dihydride	²A₁	C_2v
59	AlH₂	aluminum dihydride	²A₁	C_2v
60	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
61	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
62	BH₃	boron trihydride	¹A₁^'	D_3h
63	BH₃^-	boron trihydride anion	²A₂^"	D_3h
64	BH₃⁺	boron trihydride cation	²B₂	C_2v
65	AlH₃	aluminum trihydride	¹A₁^'	D_3h
66	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
67	AlH₃⁺	aluminum trihydride cation	²E	D_3h
68	BH₄^-	borohydride anion	¹A₁	T_d
69	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
70	C	Carbon atom	³P₀	K_h
71	C^-	Carbon atom anion	⁴S	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si^-	Silicon atom anion	⁴S	K_h
75	Si⁺	Silicon atom cation	²P	K_h
76	Ti	Titanium atom	³F	K_h
77	Ge	Germanium atom	³P	K_h
78	CH	Methylidyne	⁴Σ^-	C_∞v
79	CH^-	methylidyne anion	³Σ	C_∞v
80	CH⁺	Methylidyne cation	¹Σ	C_∞v
81	SiH	Silylidyne	²Π	C_∞v
82	SiH^-	silicon monohydride anion	³Σ	C_∞v
83	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	SiH₂	silicon dihydride	³B₁	C_2v
88	SiH₂^-	silicon dihydride anion	²B₁	C_2v
89	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
90	CH₃	Methyl radical	²A₁	D_3h
91	CH₃^-	methyl anion	¹A₁	C_3v
92	CH₃⁺	methyl cation	¹A₁^'	D_3h
93	SiH₃	Silyl radical	²A₁	C_3v
94	SiH₃^-	Silyl anion	¹A₁	C_3v
95	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
96	CH₄	Methane	¹A₁	T_d
97	CH₄⁺	Methane cation	²B₂	D_2d
98	SiH₄	Silane	¹A₁	T_d
99	GeH₄	Germane	¹A₁	T_d
100	N^-	Nitrogen atom anion	³S	K_h
101	N⁺	Nitrogen atom cation	³P	K_h
102	P	Phosphorus atom	⁴S	K_h
103	P^-	Phosphorus atom anion	³P	K_h
104	P⁺	Phosphorus atom cation	³P	K_h
105	As	Arsenic atomic	⁴S	K_h
106	NH	Imidogen	¹Σ⁺	C_∞v
107	NH^-	Imidogen anion	²Π	C_∞v
108	NH⁺	imidogen cation	²Π	C_∞v
109	PH	phosphorus monohydride	¹Δ	C_∞v
110	PH^-	phosphorus monohydride anion	²Π	C_∞v
111	PH⁺	phosphorus monohydride cation	²Π	C_∞v
112	AsH	Arsenic monohydride	³Σ	C_∞v
113	ND₂	Amidogen-d2	²B₁	C_2v
114	NH₂	Amino radical	²B₁	C_2v
115	NH₂^-	amino anion	¹A₁	C_2v
116	PH₂	Phosphino radical	²B₁	C_2v
117	PH₂^-	Phosphino anion	¹A₁	C_2v
118	PH₂⁺	Phosphino cation	¹A₁	C_2v
119	AsH₂	Arsenic dihydride	²A₁	C_2v
120	ND₃	Ammonia-d3	¹A₁	C_3v
121	NH₃	Ammonia	¹A₁	C_3v
122	NH₃⁺	ammonia cation	²A₂^"	D_3h
123	PH₃	Phosphine	¹A₁	C_3v
124	PH₃⁺	Phosphine cation	²A₁	C_3v
125	AsH₃	Arsine	¹A₁	C_3v
126	AsH₃⁺	Arsine cation	²A₁	C_3v
127	NH₄⁺	ammonium cation	¹A₁	T_d
128	PH₄⁺	phosphonium cation
129	O	Oxygen atom	³S	K_h
130	O^-	Oxygen atom anion	²P	K_h
131	O⁺	Oxygen atom cation	⁴S	K_h
132	S	Sulfur atom	³P	K_h
133	S^-	Sulfur atom anion	²P	K_h
134	S⁺	Sulfur atom cation	⁴S	K_h
135	Se	Selenium atom	³P	K_h
136	Se^-	Selenium atom anion	²P	K_h
137	Se⁺	Selenium atom cation	⁴S	K_h
138	DO	Hydroxyl-d	²Π	C_∞v
139	OH	Hydroxyl radical	²Π	C_∞v
140	OH^-	hydroxide anion	¹Σ	C_∞v
141	OH⁺	hydoxyl cation	¹Σ	C_∞v
142	DS	Mercapto-d	²Π	C_∞v
143	HS	Mercapto radical	²Π	C_∞v
144	HS^-	mercapto anion	¹Σ	C_∞v
145	HS⁺	sulfur monohydride cation	³Σ	C_∞v
146	HSe	Selenium monohydride	²Π	C_∞v
147	HSe^-	selenium monohydride anion	¹Σ	C_∞v
148	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
149	D₂O	Deuterium oxide	¹A₁	C_2v
150	H₂O	Water	¹A₁	C_2v
151	H₂O^-	water anion	²A₁	C_2v
152	H₂O⁺	water cation	²B₁	C_2v
153	HDO	Water-d1	¹A₁	C_2v
154	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
155	H₂S	Hydrogen sulfide	¹A₁	C_2v
156	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
157	H₂Se	Hydrogen selenide	¹A₁	C_2v
158	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
159	H₃O⁺	hydronium cation	¹A₁	C_3v
160	H₃S⁺	Sulfonium cation	¹A₁	C_3v
161	F	Fluorine atom	²P	K_h
162	F^-	Fluorine atom anion	¹S	K_h
163	F⁺	Fluorine atom cation	³S	K_h
164	Cl	Chlorine atom	²P	K_h
165	Cl^-	Chlorine atom anion	¹S	K_h
166	Cl⁺	Chlorine atom cation	³P	K_h
167	Br	Bromine atom	²P	K_h
168	Br^-	Bromine atom anion	¹S	K_h
169	Br⁺	Bromine atom cation	³P	K_h
170	DF	Hydrofluoric acid-d	¹Σ	C_∞v
171	HF	Hydrogen fluoride	¹Σ	C_∞v
172	HF^-	hydrogen fluoride anion	²Σ	C_∞v
173	HF⁺	hydrogen fluoride cation	²Π	C_∞v
174	DCl	Hydrochloric acid-d	¹Σ	C_∞v
175	HCl	Hydrogen chloride	¹Σ	C_∞v
176	HCl^-	hydrogen chloride anion	²Σ	C_∞v
177	HCl⁺	hydrogen chloride cation	²Π	C_∞v
178	HBr	hydrogen bromide	¹Σ	C_∞v
179	HBr^-	hydrogen bromide anion	²Σ	C_∞v
180	HBr⁺	hydrogen bromide cation	²Π	C_∞v
181	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
182	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
183	Ne	Neon atom	¹S	K_h
184	Ne^-	Neon atom anion	²S	K_h
185	Ne⁺	Neon atom cation	²P	K_h
186	Ar	Argon atom	¹S	K_h
187	Ar^-	Argon atom anion	²S	K_h
188	Ar⁺	Argon atom cation	²P	K_h
189	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
190	ArH⁺	Argon hydride cation	¹Σ	C_∞v
191	Li₂	Lithium diatomic	¹Σ_g	D_∞v
192	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
193	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
194	NaLi	lithium sodium	¹Σ	C_∞v
195	NaLi^-	lithium sodium anion	²Σ	C_∞v
196	NaLi⁺	lithium sodium cation	²Σ	C_∞v
197	Na₂	Sodium diatomic	¹Σ_g	D_∞h
198	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
199	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
200	Cu₂	Copper diatomic	¹Σ_g	D_∞h
201	Be₂	Beryllium diatomic	³Π_g	D_∞h
202	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
203	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
204	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
205	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
206	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
207	B₂	Boron diatomic	⁵Σ_u	D_∞h
208	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
209	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
210	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
211	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
212	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
213	B₂H₆	Diborane	¹A_g	D_2h
214	BC	boron monocarbide	²Π	C_∞v
215	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
216	BC⁺	boron monocarbide cation	¹Σ	C_∞v
217	C₂	Carbon diatomic	³Π_u	D_∞h
218	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
219	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
220	SiC	silicon monocarbide	¹Σ	C_∞v
221	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
222	SiC⁺	silicon monocarbide cation	²Π	C_∞v
223	Si₂	Silicon diatomic	¹Σ_g	D_∞h
224	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
225	Si₂⁺	silcon diatomic cation	²Π	D_∞h
226	C₂H	Ethynyl radical	²Σ	C_∞v
227	C₂H^-	Ethynyl anion	¹Σ	C_∞v
228	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
229	ZnCH₂	Zinc methylene	¹A^'	C_s
230	C₂H₂	Acetylene	¹Σ_g	D_∞h
231	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
232	CCH₂	vinylidene	³B₂	C_2v
233	CH₃Li	methyl lithium	¹A₁	C_3v
234	CuCH₃	monomethyl copper	¹A₁	C_3v
235	ZnCH₃	Zinc monomethyl	²A₁	C_3v
236	C₂H₃	vinyl	²A^'	C_s
237	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
238	C₂H₄	Ethylene	¹A_g	D_2h
239	C₂H₄^-	Ethylene anion	²B_2g	D_2h
240	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
241	CH₃CH	methylmethylene	³A^"	C_s
242	CH₂SiH₂	silaethylene	¹A₁	C_2v
243	C₂H₅	Ethyl radical	²A^'	C_s
244	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
245	C₂H₆	Ethane	¹A_1g	D_3d
246	CH₃SiH₃	methyl silane	¹A₁	C₃
247	Si₂H₆	disilane	¹E_u	D_3d
248	LiN	Lithium Nitride	¹Σ	C_∞v
249	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
250	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
251	BN^-	boron nitride anion	²Σ	C_∞v
252	AlN^-	aluminum mononitride anion	²Σ	C_∞v
253	AlN⁺	aluminum mononitride cation	²Π	C_∞v
254	BN	boron nitride	¹Σ	C_∞v
255	BN⁺	boron nitride cation	²Π	C_∞v
256	AlN	Aluminum nitride	¹Σ	C_∞v
257	CN	Cyano radical	²Σ	C_∞v
258	CN^-	cyanide anion	¹Σ	C_∞v
259	CN⁺	Cyano cation	¹Σ	C_∞v
260	CP^-	carbon monophosphide anion	¹Σ	C_∞v
261	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
262	SiN	Silicon nitride	²Σ	C_∞v
263	SiN^-	silicon mononitride anion	¹Σ	C_∞v
264	SiN⁺	silicon mononitride cation	³Π	C_∞v
265	SiP	Silicon monophosphide	²Π	C_∞v
266	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
267	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
268	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
269	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
270	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
271	PN	Phosphorus mononitride	¹Σ	C_∞v
272	PN^-	phosphorus nitride anion	²Π	C_∞v
273	PN⁺	phosphorus nitride cation	²Π	C_∞v
274	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
275	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
276	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
277	As₂	Arsenic diatomic	¹Σ_g	D_∞h
278	HNB	hydrogen nitrogen boron	²Σ	C_∞v
279	HNC	hydrogen isocyanide	¹Σ	C_∞v
280	HCN	Hydrogen cyanide	¹Σ	C_∞v
281	HCN^-	Hydrogen cyanide anion	²A^'	C_s
282	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
283	HCP	Phosphaethyne	¹Σ	C_∞v
284	NNH	Dinitrogen monohydride	²A^'	C_s
285	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
286	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
287	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
288	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
289	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
290	N₂H₂	(E)-diazene	¹A_g	C_2h
291	CH₂NH	Methanimine	¹A^'	C_s
292	CH₂PH	Phosphaethene	¹A^'	C_s
293	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
294	N₂H₄	Hydrazine	¹A	C₂
295	P₂H₄	Diphosphine	¹A	C₂
296	CH₃NH₂	methyl amine	¹A^'	C_s
297	CH₃PH₂	Methyl phosphine	¹A^'	C_s
298	BH₃NH₃	borane ammonia	¹A₁	C_3v
299	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
300	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
301	LiO	lithium oxide	²Σ	C_∞v
302	LiO^-	lithium oxide anion	³Σ	C_∞v
303	LiO⁺	lithium oxide cation	¹Σ	C_∞v
304	NaO	sodium monoxide	²Σ	C_∞v
305	NaO^-	sodium oxide anion	¹Σ	C_∞v
306	NaO⁺	sodium oxide cation	³Σ	C_∞v
307	CuO	Copper Monoxide	²Π	C_∞v
308	BeO	beryllium oxide	¹Σ	C_∞v
309	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
310	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
311	BeS	beryllium sulfide	¹Σ	C_∞v
312	MgO	magnesium oxide	¹Σ⁺	C_∞v
313	MgO^-	magnesium oxide anion	²Σ	C_∞v
314	MgO⁺	magnesium oxide cation	²Π	C_∞v
315	MgS	magnesium sulfide	¹Σ	C_∞v
316	MgS^-	magnesium sulfide anion	²Σ	C_∞v
317	MgS⁺	magnesium sulfide cation	²Π	C_∞v
318	ZnO	zinc monoxide	¹Σ	C_∞v
319	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
320	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
321	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
322	BO	boron monoxide	²Σ	C_∞v
323	BO^-	boron monoxide anion	¹Σ	C_∞v
324	AlO	Aluminum monoxide	²Σ	C_∞v
325	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
326	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
327	BS	boron sulfide	²Σ	C_∞v
328	BS^-	boron monosulfide anion	¹Σ	C_∞v
329	BS⁺	boron monosulfide cation	¹Σ	C_∞v
330	AlS	Aluminum sulfide	²Σ	C_∞v
331	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
332	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
333	BO⁺	boron monoxide cation	¹Σ	C_∞v
334	CO	Carbon monoxide	¹Σ	C_∞v
335	CO^-	carbon monoxide anion	²Π	C_∞v
336	CO⁺	carbon monoxide cation	²Σ	C_∞v
337	CS	carbon monosulfide	¹Σ	C_∞v
338	CS^-	carbon monosulfide anion	²Π	C_∞v
339	CS⁺	carbon monosulfide cation	²Σ	C_∞v
340	SiO	Silicon monoxide	¹Σ	C_∞v
341	SiO^-	silicon monoxide anion	²Π	C_∞v
342	SiO⁺	silicon monoxide cation	²Σ	C_∞v
343	SiS	silicon monosulfide	¹Σ	C_∞v
344	SiS^-	silicon monosulfide anion	²Π	C_∞v
345	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
346	CSe	Carbon monoselenide	¹Σ	C_∞v
347	CSe^-	Carbon monoselenide anion	²Π	C_∞v
348	CSe⁺	Carbon monoselenide cation	²Σ	C_∞v
349	GeO	Germanium monoxide	¹Σ	C_∞v
350	NO	Nitric oxide	²Π	C_∞v
351	NO^-	nitric oxide anion	¹Δ	C_∞v
352	NO⁺	nitric oxide cation	¹Σ	C_∞v
353	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
354	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
355	PO	Phosphorus monoxide	²Π	C_∞v
356	PO^-	phosphorus monoxide anion	³Σ	C_∞v
357	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
358	PS	phosphorus sulfide	²Σ	C_∞v
359	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
360	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
361	AsO	Arsenic monoxide	²Π	C_∞v
362	O₂	Oxygen diatomic	³Σ_g	D_∞h
363	O₂^-	oxygen diatomic anion	²Π	D_∞h
364	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
365	SO	Sulfur monoxide	¹Σ	C_∞v
366	SO^-	sulfur monoxide anion	²Π	C_∞v
367	SO⁺	sulfur monoxide cation	²Π	C_∞v
368	S₂	Sulfur diatomic	¹Σ	D_∞h
369	S₂^-	sulfur diatomic anion	²Π	D_∞h
370	S₂⁺	sulfur diatomic cation	²Π	D_∞h
371	SeO	Selenium monoxide	¹?	C_∞v
372	SeO^-	selenium monoxide anion	²Π	C_∞v
373	SeO⁺	selenium monoxide cation	²Π	C_∞v
374	SeS	Selenium monosulfide	³Σ	C_∞v
375	SeS^-	selenium monosulfide anion	²Π	C_∞v
376	SeS⁺	selenium monosulfide cation	²Π	C_∞v
377	Se₂	Selenium diatomic	¹Σ_g⁺	D_∞h
378	Se₂^-	selenium diatomic anion	²Π	D_∞h
379	Se₂⁺	selenium diatomic cation	²Π_g	D_∞h
380	LiOH	lithium hydroxide	¹Σ	C_∞v
381	NaOH	sodium hydroxide	¹Σ	C_∞v
382	BeOH	beryllium monohydroxide	²A^'	C_s
383	MgOH	magnesium hydroxide	²A^'	C_s
384	HBO	Boron hydride oxide	¹Σ	C_∞v
385	HBS	hydrogen boron sulfide	¹Σ	C_∞v
386	HCO	Formyl radical	²A^'	C_s
387	HCO^-	formyl anion	¹A^'	C_s
388	HCO⁺	Formyl cation	¹Σ	C_∞v
389	HCS	Thioformyl radical	²A^'	C_s
390	HCS^-	Thioformyl anion	¹A^'	C_s
391	HCS⁺	Thioformyl cation	¹Σ	C_∞v
392	HNO	Nitrosyl hydride	¹A^'	C_s
393	HNO^-	Nitrosyl hydride anion	²A^"	C_s
394	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
395	HO₂	Hydroperoxy radical	²A^"	C_s
396	HO₂^-	Hydroperoxy anion	¹A^'	C_s
397	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
398	H₂CO	Formaldehyde	¹A₁	C_2v
399	H₂CO^-	formaldehyde anion	²A^'	C_s
400	H₂CO⁺	formaldehyde cation	²B₂	C_2v
401	H₂CS	Thioformaldehyde	¹A₁	C_2v
402	H₂O₂	Hydrogen peroxide	¹A	C₂
403	H₂S₂	Disulfane	¹A	C₂
404	CH₂OH	Hydroxymethyl radical	²A	C₁
405	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
406	CH₃O^-	methoxy anion	¹A₁	C_3v
407	CH₃S	thiomethoxy	²A^'	C_3v
408	NH₂OH	hydroxylamine	¹A^'	C_s
409	CH₃OH	Methyl alcohol	¹A^'	C_s
410	CH₃SH	Methanethiol	¹A^'	C_s
411	CH₃SeH	Methane selenol	¹A^'	C_s
412	H₂OH₂O	water dimer	¹A^'	C_s
413	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
414	LiF	lithium fluoride	¹Σ	C_∞v
415	LiCl	lithium chloride	¹Σ	C_∞v
416	LiCl^-	lithium chloride anion	²Σ	C_∞v
417	LiCl⁺	lithium chloride cation	²Π	C_∞v
418	NaF	sodium fluoride	¹Σ	C_∞v
419	NaF^-	sodium fluoride anion	²Σ	C_∞v
420	NaF⁺	sodium fluoride cation	²Σ	C_∞v
421	NaCl	Sodium Chloride	¹Σ	C_∞v
422	NaCl^-	sodium chloride anion	²Σ	C_∞v
423	NaCl⁺	sodium chloride cation	²Π	C_∞v
424	CuF	Copper monofluoride	¹Σ	C_∞v
425	LiBr	Lithium Bromide	¹Σ	C_∞v
426	LiBr^-	lithium bromide anion	²Σ	C_∞v
427	LiBr⁺	lithium bromide cation	²Π	C_∞v
428	CuCl	Copper monochloride	¹Σ	C_∞v
429	NaBr	Sodium Bromide	¹Σ	C_∞v
430	NaBr^-	sodium bromide anion	²Σ	C_∞v
431	NaBr⁺	sodium bromide cation	²Π	C_∞v
432	LiF^-	lithium fluoride anion	²Σ	C_∞v
433	LiF⁺	lithium fluoride cation	²Π	C_∞v
434	BeF	Beryllium monofluoride	²Σ	C_∞v
435	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
436	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
437	BeCl	beryllium monochloride	²Σ	C_∞v
438	MgF	Magnesium monofluoride	²Σ	C_∞v
439	MgF^-	magnesium fluoride anion	¹Σ	C_∞v
440	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
441	MgCl	magnesium monochloride	²Σ	C_∞v
442	MgCl^-	magnesium monochloride anion	¹Σ	C_∞v
443	MgCl⁺	magnesium monochloride cation	¹Σ	C_∞v
444	ZnF	Zinc monofluoride	²Σ	C_∞v
445	ZnCl	Zinc monochloride	²Σ	C_∞v
446	BeCl^-	beryllium monochloride anion	¹Σ	C_∞v
447	BeCl⁺	beryllium monochloride cation	¹Σ	C_∞v
448	BF	Boron monofluoride	¹Σ	C_∞v
449	BF^-	Boron monofluoride anion	²Π	C_∞v
450	BF⁺	Boron monofluoride cation	²Σ	C_∞v
451	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
452	AlF^-	Aluminum monofluoride anion	²Π	C_∞v
453	AlF⁺	Aluminum monofluoride cation	²Σ	C_∞v
454	BCl	boron monochloride	¹Σ	C_∞v
455	BCl^-	boron monochloride anion	²Π	C_∞v
456	BCl⁺	boron monochloride cation	²Σ	C_∞v
457	AlCl^-	aluminum monochloride anion	²Π	C_∞v
458	AlCl⁺	aluminum monochloride cation	²Σ	C_∞v
459	CF	Fluoromethylidyne	²Π	C_∞v
460	CF^-	carbon monofluoride anion	¹Σ	C_∞v
461	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
462	CCl	carbon monochloride	²Π	C_∞v
463	CCl^-	carbon monochloride anion	³Σ	C_∞v
464	CCl⁺	carbon monochloride cation	¹Σ	C_∞v
465	SiF	silicon monofluoride	²Π	C_∞v
466	SiF^-	silicon monofluoride anion	³Σ	C_∞v
467	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
468	SiCl	Clorosilylidyne	²Π	C_∞v
469	SiCl^-	silicon monochloride anion	³Σ	C_∞v
470	SiCl⁺	silicon monochloride cation	¹Σ	C_∞v
471	NF	nitrogen fluoride	¹Σ	C_∞v
472	NF^-	nitrogen monofluorine anion	²Π	C_∞v
473	NF⁺	nitrogen monofluoirde cation	²Π	C_∞v
474	NCl	nitrogen monochloride	¹Σ	C_∞v
475	NCl^-	nitrogen monochloride anion	²Π	C_∞v
476	NCl⁺	nitrogen monochloride cation	²Π	C_∞v
477	PF	phosphorus monofluoride	¹Δ	C_∞v
478	PF^-	phosphorus monofluoride anion	²Π	C_∞v
479	PF⁺	phosphorus monofluoride cation	²Π	C_∞v
480	PCl	phosphorus chloride	¹Σ	C_∞v
481	PCl^-	phosphorus monochloride anion	²Π	C_∞v
482	PCl⁺	phosphorus monochloride cation	²Π	C_∞v
483	AsF	Arsenic monofluoride	¹Δ	C_∞v
484	FO	Oxygen monofluoride	²Π	C_∞v
485	FO^-	flourine oxide anion	¹Σ	C_∞v
486	FO⁺	fluorine monoxide cation	³Σ	C_∞v
487	ClO	Monochlorine monoxide	²Π	C_∞v
488	ClO^-	chlorine monoxide anion	¹Σ	C_∞v
489	ClO⁺	chlorine monoxide cation	¹Σ	C_∞v
490	SF	Monosulfur monofluoride	²Π	C_∞v
491	SF^-	sulfur monofluoride anion	¹Σ	C_∞v
492	SF⁺	sulfur monofluoride cation	¹Σ	C_∞v
493	SCl	sulfur monochloride	²Π	C_∞v
494	SCl^-	sulfur monochloride anion	¹Σ	C_∞v
495	SCl⁺	sulfur monochloride cation	¹Σ	C_∞v
496	BrO	Bromine monoxide	²Π	C_∞v
497	BrCl	Bromine monochloride	¹Σ	C_∞v
498	F₂	Fluorine diatomic	¹Σ_g	D_∞h
499	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
500	F₂⁺	flourine diatomic cation	²Π_g	D_∞h

count

Species

Name

State

Conformation

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

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

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

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

ZnH

Zinc monohydride

²Σ

C_∞v

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

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

Boron monohydride

¹Σ

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

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

²B₂

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃⁺

aluminum trihydride cation

²E

D_3h

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

C^-

Carbon atom anion

⁴S

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Titanium atom

³F

K_h

Germanium atom

³P

K_h

Methylidyne

⁴Σ^-

C_∞v

CH^-

methylidyne anion

³Σ

C_∞v

CH⁺

Methylidyne cation

¹Σ

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

SiH₂^-

silicon dihydride anion

²B₁

C_2v

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

CH₃⁺

methyl cation

¹A₁^'

D_3h

SiH₃

Silyl radical

²A₁

C_3v

SiH₃^-

Silyl anion

¹A₁

C_3v

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

CH₄

Methane

¹A₁

T_d

CH₄⁺

Methane cation

²B₂

D_2d

SiH₄

Silane

¹A₁

T_d

GeH₄

Germane

¹A₁

T_d

100

N^-

Nitrogen atom anion

³S

K_h

101

N⁺

Nitrogen atom cation

³P

K_h

102

Phosphorus atom

⁴S

K_h

103

P^-

Phosphorus atom anion

³P

K_h

104

P⁺

Phosphorus atom cation

³P

K_h

105

Arsenic atomic

⁴S

K_h

106

Imidogen

¹Σ⁺

C_∞v

107

NH^-

Imidogen anion

²Π

C_∞v

108

NH⁺

imidogen cation

²Π

C_∞v

109

phosphorus monohydride

¹Δ

C_∞v

110

PH^-

phosphorus monohydride anion

²Π

C_∞v

111

PH⁺

phosphorus monohydride cation

²Π

C_∞v

112

AsH

Arsenic monohydride

³Σ

C_∞v

113

ND₂

Amidogen-d2

²B₁

C_2v

114

NH₂

Amino radical

²B₁

C_2v

115

NH₂^-

amino anion

¹A₁

C_2v

116

PH₂

Phosphino radical

²B₁

C_2v

117

PH₂^-

Phosphino anion

¹A₁

C_2v

118

PH₂⁺

Phosphino cation

¹A₁

C_2v

119

AsH₂

Arsenic dihydride

²A₁

C_2v

120

ND₃

Ammonia-d3

¹A₁

C_3v

121

NH₃

Ammonia

¹A₁

C_3v

122

NH₃⁺

ammonia cation

²A₂^"

D_3h

123

PH₃

Phosphine

¹A₁

C_3v

124

PH₃⁺

Phosphine cation

²A₁

C_3v

125

AsH₃

Arsine

¹A₁

C_3v

126

AsH₃⁺

Arsine cation

²A₁

C_3v

127

NH₄⁺

ammonium cation

¹A₁

T_d

128

PH₄⁺

phosphonium cation

129

Oxygen atom

³S

K_h

130

O^-

Oxygen atom anion

²P

K_h

131

O⁺

Oxygen atom cation

⁴S

K_h

132

Sulfur atom

³P

K_h

133

S^-

Sulfur atom anion

²P

K_h

134

S⁺

Sulfur atom cation

⁴S

K_h

135

Selenium atom

³P

K_h

136

Se^-

Selenium atom anion

²P

K_h

137

Se⁺

Selenium atom cation

⁴S

K_h

138

Hydroxyl-d

²Π

C_∞v

139

Hydroxyl radical

²Π

C_∞v

140

OH^-

hydroxide anion

¹Σ

C_∞v

141

OH⁺

hydoxyl cation

¹Σ

C_∞v

142

Mercapto-d

²Π

C_∞v

143

Mercapto radical

²Π

C_∞v

144

HS^-

mercapto anion

¹Σ

C_∞v

145

HS⁺

sulfur monohydride cation

³Σ

C_∞v

146

HSe

Selenium monohydride

²Π

C_∞v

147

HSe^-

selenium monohydride anion

¹Σ

C_∞v

148

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

149

D₂O

Deuterium oxide

¹A₁

C_2v

150

H₂O

Water

¹A₁

C_2v

151

H₂O^-

water anion

²A₁

C_2v

152

H₂O⁺

water cation

²B₁

C_2v

153

HDO

Water-d1

¹A₁

C_2v

154

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

155

H₂S

Hydrogen sulfide

¹A₁

C_2v

156

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

157

H₂Se

Hydrogen selenide

¹A₁

C_2v

158

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

159

H₃O⁺

hydronium cation

¹A₁

C_3v

160

H₃S⁺

Sulfonium cation

¹A₁

C_3v

161

Fluorine atom

²P

K_h

162

F^-

Fluorine atom anion

¹S

K_h

163

F⁺

Fluorine atom cation

³S

K_h

164

Chlorine atom

²P

K_h

165

Cl^-

Chlorine atom anion

¹S

K_h

166

Cl⁺

Chlorine atom cation

³P

K_h

167

Bromine atom

²P

K_h

168

Br^-

Bromine atom anion

¹S

K_h

169

Br⁺

Bromine atom cation

³P

K_h

170

Hydrofluoric acid-d

¹Σ

C_∞v

171

Hydrogen fluoride

¹Σ

C_∞v

172

HF^-

hydrogen fluoride anion

²Σ

C_∞v

173

HF⁺

hydrogen fluoride cation

²Π

C_∞v

174

DCl

Hydrochloric acid-d

¹Σ

C_∞v

175

HCl

Hydrogen chloride

¹Σ

C_∞v

176

HCl^-

hydrogen chloride anion

²Σ

C_∞v

177

HCl⁺

hydrogen chloride cation

²Π

C_∞v

178

HBr

hydrogen bromide

¹Σ

C_∞v

179

HBr^-

hydrogen bromide anion

²Σ

C_∞v

180

HBr⁺

hydrogen bromide cation

²Π

C_∞v

181

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

182

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

183

Neon atom

¹S

K_h

184

Ne^-

Neon atom anion

²S

K_h

185

Ne⁺

Neon atom cation

²P

K_h

186

Argon atom

¹S

K_h

187

Ar^-

Argon atom anion

²S

K_h

188

Ar⁺

Argon atom cation

²P

K_h

189

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

190

ArH⁺

Argon hydride cation

¹Σ

C_∞v

191

Li₂

Lithium diatomic

¹Σ_g

D_∞v

192

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

193

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

194

NaLi

lithium sodium

¹Σ

C_∞v

195

NaLi^-

lithium sodium anion

²Σ

C_∞v

196

NaLi⁺

lithium sodium cation

²Σ

C_∞v

197

Na₂

Sodium diatomic

¹Σ_g

D_∞h

198

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

199

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

200

Cu₂

Copper diatomic

¹Σ_g

D_∞h

201

Be₂

Beryllium diatomic

³Π_g

D_∞h

202

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

203

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

204

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

205

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

206

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

207

B₂

Boron diatomic

⁵Σ_u

D_∞h

208

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

209

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

210

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

211

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

212

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

213

B₂H₆

Diborane

¹A_g

D_2h

214

boron monocarbide

²Π

C_∞v

215

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

216

BC⁺

boron monocarbide cation

¹Σ

C_∞v

217

C₂

Carbon diatomic

³Π_u

D_∞h

218

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

219

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

220

SiC

silicon monocarbide

¹Σ

C_∞v

221

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

222

SiC⁺

silicon monocarbide cation

²Π

C_∞v

223

Si₂

Silicon diatomic

¹Σ_g

D_∞h

224

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

225

Si₂⁺

silcon diatomic cation

²Π

D_∞h

226

C₂H

Ethynyl radical

²Σ

C_∞v

227

C₂H^-

Ethynyl anion

¹Σ

C_∞v

228

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

229

ZnCH₂

Zinc methylene

¹A^'

C_s

230

C₂H₂

Acetylene

¹Σ_g

D_∞h

231

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

232

CCH₂

vinylidene

³B₂

C_2v

233

CH₃Li

methyl lithium

¹A₁

C_3v

234

CuCH₃

monomethyl copper

¹A₁

C_3v

235

ZnCH₃

Zinc monomethyl

²A₁

C_3v

236

C₂H₃

vinyl

²A^'

C_s

237

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

238

C₂H₄

Ethylene

¹A_g

D_2h

239

C₂H₄^-

Ethylene anion

²B_2g

D_2h

240

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

241

CH₃CH

methylmethylene

³A^"

C_s

242

CH₂SiH₂

silaethylene

¹A₁

C_2v

243

C₂H₅

Ethyl radical

²A^'

C_s

244

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

245

C₂H₆

Ethane

¹A_1g

D_3d

246

CH₃SiH₃

methyl silane

¹A₁

C₃

247

Si₂H₆

disilane

¹E_u

D_3d

248

LiN

Lithium Nitride

¹Σ

C_∞v

249

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

250

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

251

BN^-

boron nitride anion

²Σ

C_∞v

252

AlN^-

aluminum mononitride anion

²Σ

C_∞v

253

AlN⁺

aluminum mononitride cation

²Π

C_∞v

254

boron nitride

¹Σ

C_∞v

255

BN⁺

boron nitride cation

²Π

C_∞v

256

AlN

Aluminum nitride

¹Σ

C_∞v

257

Cyano radical

²Σ

C_∞v

258

CN^-

cyanide anion

¹Σ

C_∞v

259

CN⁺

Cyano cation

¹Σ

C_∞v

260

CP^-

carbon monophosphide anion

¹Σ

C_∞v

261

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

262

SiN

Silicon nitride

²Σ

C_∞v

263

SiN^-

silicon mononitride anion

¹Σ

C_∞v

264

SiN⁺

silicon mononitride cation

³Π

C_∞v

265

SiP

Silicon monophosphide

²Π

C_∞v

266

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

267

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

268

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

269

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

270

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

271

Phosphorus mononitride

¹Σ

C_∞v

272

PN^-

phosphorus nitride anion

²Π

C_∞v

273

PN⁺

phosphorus nitride cation

²Π

C_∞v

274

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

275

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

276

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

277

As₂

Arsenic diatomic

¹Σ_g

D_∞h

278

HNB

hydrogen nitrogen boron

²Σ

C_∞v

279

HNC

hydrogen isocyanide

¹Σ

C_∞v

280

HCN

Hydrogen cyanide

¹Σ

C_∞v

281

HCN^-

Hydrogen cyanide anion

²A^'

C_s

282

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

283

HCP

Phosphaethyne

¹Σ

C_∞v

284

NNH

Dinitrogen monohydride

²A^'

C_s

285

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

286

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

287

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

288

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

289

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

290

N₂H₂

(E)-diazene

¹A_g

C_2h

291

CH₂NH

Methanimine

¹A^'

C_s

292

CH₂PH

Phosphaethene

¹A^'

C_s

293

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

294

N₂H₄

Hydrazine

¹A

C₂

295

P₂H₄

Diphosphine

¹A

C₂

296

CH₃NH₂

methyl amine

¹A^'

C_s

297

CH₃PH₂

Methyl phosphine

¹A^'

C_s

298

BH₃NH₃

borane ammonia

¹A₁

C_3v

299

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

300

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

301

LiO

lithium oxide

²Σ

C_∞v

302

LiO^-

lithium oxide anion

³Σ

C_∞v

303

LiO⁺

lithium oxide cation

¹Σ

C_∞v

304

NaO

sodium monoxide

²Σ

C_∞v

305

NaO^-

sodium oxide anion

¹Σ

C_∞v

306

NaO⁺

sodium oxide cation

³Σ

C_∞v

307

CuO

Copper Monoxide

²Π

C_∞v

308

BeO

beryllium oxide

¹Σ

C_∞v

309

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

310

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

311

BeS

beryllium sulfide

¹Σ

C_∞v

312

MgO

magnesium oxide

¹Σ⁺

C_∞v

313

MgO^-

magnesium oxide anion

²Σ

C_∞v

314

MgO⁺

magnesium oxide cation

²Π

C_∞v

315

MgS

magnesium sulfide

¹Σ

C_∞v

316

MgS^-

magnesium sulfide anion

²Σ

C_∞v

317

MgS⁺

magnesium sulfide cation

²Π

C_∞v

318

ZnO

zinc monoxide

¹Σ

C_∞v

319

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

320

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

321

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

322

boron monoxide

²Σ

C_∞v

323

BO^-

boron monoxide anion

¹Σ

C_∞v

324

AlO

Aluminum monoxide

²Σ

C_∞v

325

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

326

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

327

boron sulfide

²Σ

C_∞v

328

BS^-

boron monosulfide anion

¹Σ

C_∞v

329

BS⁺

boron monosulfide cation

¹Σ

C_∞v

330

AlS

Aluminum sulfide

²Σ

C_∞v

331

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

332

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

333

BO⁺

boron monoxide cation

¹Σ

C_∞v

334

Carbon monoxide

¹Σ

C_∞v

335

CO^-

carbon monoxide anion

²Π

C_∞v

336

CO⁺

carbon monoxide cation

²Σ

C_∞v

337

carbon monosulfide

¹Σ

C_∞v

338

CS^-

carbon monosulfide anion

²Π

C_∞v

339

CS⁺

carbon monosulfide cation

²Σ

C_∞v

340

SiO

Silicon monoxide

¹Σ

C_∞v

341

SiO^-

silicon monoxide anion

²Π

C_∞v

342

SiO⁺

silicon monoxide cation

²Σ

C_∞v

343

SiS

silicon monosulfide

¹Σ

C_∞v

344

SiS^-

silicon monosulfide anion

²Π

C_∞v

345

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

346

CSe

Carbon monoselenide

¹Σ

C_∞v

347

CSe^-

Carbon monoselenide anion

²Π

C_∞v

348

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

349

GeO

Germanium monoxide

¹Σ

C_∞v

350

Nitric oxide

²Π

C_∞v

351

NO^-

nitric oxide anion

¹Δ

C_∞v

352

NO⁺

nitric oxide cation

¹Σ

C_∞v

353

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

354

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

355

Phosphorus monoxide

²Π

C_∞v

356

PO^-

phosphorus monoxide anion

³Σ

C_∞v

357

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

358

phosphorus sulfide

²Σ

C_∞v

359

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

360

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

361

AsO

Arsenic monoxide

²Π

C_∞v

362

O₂

Oxygen diatomic

³Σ_g

D_∞h

363

O₂^-

oxygen diatomic anion

²Π

D_∞h

364

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

365

Sulfur monoxide

¹Σ

C_∞v

366

SO^-

sulfur monoxide anion

²Π

C_∞v

367

SO⁺

sulfur monoxide cation

²Π

C_∞v

368

S₂

Sulfur diatomic

¹Σ

D_∞h

369

S₂^-

sulfur diatomic anion

²Π

D_∞h

370

S₂⁺

sulfur diatomic cation

²Π

D_∞h

371

SeO

Selenium monoxide

¹?

C_∞v

372

SeO^-

selenium monoxide anion

²Π

C_∞v

373

SeO⁺

selenium monoxide cation

²Π

C_∞v

374

SeS

Selenium monosulfide

³Σ

C_∞v

375

SeS^-

selenium monosulfide anion

²Π

C_∞v

376

SeS⁺

selenium monosulfide cation

²Π

C_∞v

377

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

378

Se₂^-

selenium diatomic anion

²Π

D_∞h

379

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

380

LiOH

lithium hydroxide

¹Σ

C_∞v

381

NaOH

sodium hydroxide

¹Σ

C_∞v

382

BeOH

beryllium monohydroxide

²A^'

C_s

383

MgOH

magnesium hydroxide

²A^'

C_s

384

HBO

Boron hydride oxide

¹Σ

C_∞v

385

HBS

hydrogen boron sulfide

¹Σ

C_∞v

386

HCO

Formyl radical

²A^'

C_s

387

HCO^-

formyl anion

¹A^'

C_s

388

HCO⁺

Formyl cation

¹Σ

C_∞v

389

HCS

Thioformyl radical

²A^'

C_s

390

HCS^-

Thioformyl anion

¹A^'

C_s

391

HCS⁺

Thioformyl cation

¹Σ

C_∞v

392

HNO

Nitrosyl hydride

¹A^'

C_s

393

HNO^-

Nitrosyl hydride anion

²A^"

C_s

394

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

395

HO₂

Hydroperoxy radical

²A^"

C_s

396

HO₂^-

Hydroperoxy anion

¹A^'

C_s

397

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

398

H₂CO

Formaldehyde

¹A₁

C_2v

399

H₂CO^-

formaldehyde anion

²A^'

C_s

400

H₂CO⁺

formaldehyde cation

²B₂

C_2v

401

H₂CS

Thioformaldehyde

¹A₁

C_2v

402

H₂O₂

Hydrogen peroxide

¹A

C₂

403

H₂S₂

Disulfane

¹A

C₂

404

CH₂OH

Hydroxymethyl radical

²A

C₁

405

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

406

CH₃O^-

methoxy anion

¹A₁

C_3v

407

CH₃S

thiomethoxy

²A^'

C_3v

408

NH₂OH

hydroxylamine

¹A^'

C_s

409

CH₃OH

Methyl alcohol

¹A^'

C_s

410

CH₃SH

Methanethiol

¹A^'

C_s

411

CH₃SeH

Methane selenol

¹A^'

C_s

412

H₂OH₂O

water dimer

¹A^'

C_s

413

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

414

LiF

lithium fluoride

¹Σ

C_∞v

415

LiCl

lithium chloride

¹Σ

C_∞v

416

LiCl^-

lithium chloride anion

²Σ

C_∞v

417

LiCl⁺

lithium chloride cation

²Π

C_∞v

418

NaF

sodium fluoride

¹Σ

C_∞v

419

NaF^-

sodium fluoride anion

²Σ

C_∞v

420

NaF⁺

sodium fluoride cation

²Σ

C_∞v

421

NaCl

Sodium Chloride

¹Σ

C_∞v

422

NaCl^-

sodium chloride anion

²Σ

C_∞v

423

NaCl⁺

sodium chloride cation

²Π

C_∞v

424

CuF

Copper monofluoride

¹Σ

C_∞v

425

LiBr

Lithium Bromide

¹Σ

C_∞v

426

LiBr^-

lithium bromide anion

²Σ

C_∞v

427

LiBr⁺

lithium bromide cation

²Π

C_∞v

428

CuCl

Copper monochloride

¹Σ

C_∞v

429

NaBr

Sodium Bromide

¹Σ

C_∞v

430

NaBr^-

sodium bromide anion

²Σ

C_∞v

431

NaBr⁺

sodium bromide cation

²Π

C_∞v

432

LiF^-

lithium fluoride anion

²Σ

C_∞v

433

LiF⁺

lithium fluoride cation

²Π

C_∞v

434

BeF

Beryllium monofluoride

²Σ

C_∞v

435

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

436

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

437

BeCl

beryllium monochloride

²Σ

C_∞v

438

MgF

Magnesium monofluoride

²Σ

C_∞v

439

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

440

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

441

MgCl

magnesium monochloride

²Σ

C_∞v

442

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

443

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

444

ZnF

Zinc monofluoride

²Σ

C_∞v

445

ZnCl

Zinc monochloride

²Σ

C_∞v

446

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

447

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

448

Boron monofluoride

¹Σ

C_∞v

449

BF^-

Boron monofluoride anion

²Π

C_∞v

450

BF⁺

Boron monofluoride cation

²Σ

C_∞v

451

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

452

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

453

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

454

BCl

boron monochloride

¹Σ

C_∞v

455

BCl^-

boron monochloride anion

²Π

C_∞v

456

BCl⁺

boron monochloride cation

²Σ

C_∞v

457

AlCl^-

aluminum monochloride anion

²Π

C_∞v

458

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

459

Fluoromethylidyne

²Π

C_∞v

460

CF^-

carbon monofluoride anion

¹Σ

C_∞v

461

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

462

CCl

carbon monochloride

²Π

C_∞v

463

CCl^-

carbon monochloride anion

³Σ

C_∞v

464

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

465

SiF

silicon monofluoride

²Π

C_∞v

466

SiF^-

silicon monofluoride anion

³Σ

C_∞v

467

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

468

SiCl

Clorosilylidyne

²Π

C_∞v

469

SiCl^-

silicon monochloride anion

³Σ

C_∞v

470

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

471

nitrogen fluoride

¹Σ

C_∞v

472

NF^-

nitrogen monofluorine anion

²Π

C_∞v

473

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

474

NCl

nitrogen monochloride

¹Σ

C_∞v

475

NCl^-

nitrogen monochloride anion

²Π

C_∞v

476

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

477

phosphorus monofluoride

¹Δ

C_∞v

478

PF^-

phosphorus monofluoride anion

²Π

C_∞v

479

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

480

PCl

phosphorus chloride

¹Σ

C_∞v

481

PCl^-

phosphorus monochloride anion

²Π

C_∞v

482

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

483

AsF

Arsenic monofluoride

¹Δ

C_∞v

484

Oxygen monofluoride

²Π

C_∞v

485

FO^-

flourine oxide anion

¹Σ

C_∞v

486

FO⁺

fluorine monoxide cation

³Σ

C_∞v

487

ClO

Monochlorine monoxide

²Π

C_∞v

488

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

489

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

490

Monosulfur monofluoride

²Π

C_∞v

491

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

492

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

493

SCl

sulfur monochloride

²Π

C_∞v

494

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

495

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

496

BrO

Bromine monoxide

²Π

C_∞v

497

BrCl

Bromine monochloride

¹Σ

C_∞v

498

F₂

Fluorine diatomic

¹Σ_g

D_∞h

499

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

500

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

501

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

502

ClF⁺

clorine monofluoride cation

²Π

C_∞v

503

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

504

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

505

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

506

BrF

Bromine monofluoride

¹Σ

C_∞v

507

BrF^-

bromine fluoride anion

²Σ

C_∞v

508

BrF⁺

bromine fluoride cation

²Π

C_∞v

509

BrCl^-

bromine chloride anion

²Σ

C_∞v

510

BrCl⁺

bromine chloride cation

²Π

C_∞v

511

Br₂

Bromine diatomic

¹Σ_g

D_∞h

512

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

513

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

514

HCF

Fluoromethylene

³A^"

C_s

515

HOF

Hypofluorous acid

¹A^'

C_s

516

DOCl

Hypochlorous acid-d

¹A^'

C_s

517

HOCl

hypochlorous acid

¹A^'

C_s

518

HOBr

Hypobromous acid

¹A^'

C_s

519

CH₂F

fluoromethyl radical

²A

C_s

520

NH₂F

monofluoroamine

¹A^'

C_s

521

NH₂Cl

chloramine

¹A^'

C_s

522

CH₃F

Methyl fluoride

¹A₁

C_3v

523

CH₃Cl

Methyl chloride

¹A₁

C_3v

524

SiH₃F

monofluorosilane

¹A₁

C_3v

525

SiH₃Cl

chlorosilane

¹A₁

C₁

526

CH₃Br

methyl bromide

¹A₁

C_3v

527

C₃

carbon trimer

¹Σ_g

D_∞h

528

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

529

C₃H₃

Propargyl radical

²B₁

C_s

530

C₃H₃^-

Propargyl anion

¹A^'

C_s

531

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

532

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

533

CH₂CCH₂

allene

¹A₁

D_2d

534

CH₃CCH

propyne

¹A^'

C_3v

535

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

536

C₃H₆

Cyclopropane

¹A₁^'

D_3h

537

CH₂CHCH₃

Propene

¹A^'

C_s

538

C₃H₇

n-Propyl radical

²A^"

C₁

539

C₃H₈

Propane

¹A₁

C_2v

540

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

541

N₃

azide radical

²Π_g

D_∞h

542

N₃^-

azide anion

¹Σ_G

D_∞h

543

HN₃

hydrogen azide

¹A^'

C_s

544

HNCNH

diiminomethane

¹A

C₂

545

CH₂N₂

diazirine

¹A₁

C_2v

546

CH₂NN

diazomethane

¹A₁

C_2v

547

NH₂CN

cyanamide

¹A₁

C_2v

548

CH₃CN

Acetonitrile

¹A₁

C_3v

549

CH₃CN^-

acetonitrile anion

²E

C_3v

550

CH₃NC

methyl isocyanide

¹A₁

C_3v

551

NHCHNH₂

aminomethanimine

¹A

C₁

552

C₂H₅N

Aziridine

¹A^'

C₁

553

CH₂CHNH₂

aminoethene

¹A

C₁

554

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

555

CH₃CHNH

ethanimine

¹A^'

CS NH up

556

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

557

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

558

Li₂O

dilithium oxide

¹Σ_g

D_∞h

559

Na₂O

disodium monoxide

¹A₁

C_2v

560

CNO^-

fulminate

¹Σ

C_∞v

561

NCO

isocyanato radical

²Π

C_∞v

562

NCO^-

cyanate

¹Σ

C_∞v

563

SCN

thiocyanato radical

²Π

C_∞v

564

SCN^-

thiocyanide anion

¹Σ

C_∞v

565

BO₂

Boron dioxide

²A^'

D_∞h

566

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

567

N₂O

Nitrous oxide

¹Σ

C_∞v

568

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

569

CO₂

Carbon dioxide

¹Σ_g

D_∞h

570

CO₂^-

Carbon dioxide anion

²A₁

C_2v

571

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

572

OCS

Carbonyl sulfide

¹Σ

C_∞v

573

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

574

SiO₂

silicon dioxide

¹Σ_g

D_∞h

575

CS₂

Carbon disulfide

¹Σ_g

D_∞h

576

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

577

TiO₂

Titanium dioxide

¹A₁

C_2v

578

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

579

OCSe

Carbonyl selenide

¹Σ

C_∞v

580

NO₂

Nitrogen dioxide

²A₁

C_2v

581

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

582

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

583

PO₂

Phosphorus dioxide

²A₁

C_2v

584

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

585

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

586

O₃

Ozone

¹A₁

C_s

587

O₃^-

Ozone anion

²B₁

C_2v

588

O₃⁺

Ozone cation

²A₁

C_2v

589

SO₂

Sulfur dioxide

¹A₁

C_2v

590

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

591

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

592

SSO

Disulfur monoxide

¹A^'

C_s

593

S₃

Sulfur trimer

¹A₁

C_2v

594

SeO₂

Selenium dioxide

¹A₁

C_2v

595

HCCO

ketenyl radical

²Π

C_∞v

596

HCNO

fulminic acid

¹Σ

C_∞v

597

HNCO

Isocyanic acid

¹A^'

C_s

598

HOCN

cyanic acid

¹A^'

C_s

599

HCO₂^-

formate anion

¹A₁

C_2v

600

HOCO

Hydrocarboxyl radical

¹A^'

trans

601

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

602

HNO₂

Nitrous acid

¹A^'

C_s

603

HNO₂⁺

nitrous acid cation

²A^'

C_s

604

C₂H₂O

Oxirene

¹A₁

C_2v

605

CH₂CO

Ketene

¹A₁

C_2v

606

CH₂CO⁺

Ketene cation

²B₁

C_2v

607

HCCOH

ethynol

¹A^'

C_s

608

CH₂O₂

Dioxirane

¹A₁

C_2v

609

HCOOH

Formic acid

¹A^'

C_s

610

CH₃CO

Acetyl radical

²A^'

C_s

611

CH₃CO⁺

acetyl cation

¹A₁

C_3v

612

CHONH₂

formamide

¹A

Non-Planar

613

CH₃OO

methylperoxy radical

²A^"

C_s

614

CH₃OO^-

methylperoxy anion

¹A^'

C_s

615

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

616

C₂H₄O

Ethylene oxide

¹A₁

C_2v

617

CH₂CHOH

ethenol

¹A^'

C_s

618

CH₃CHO

Acetaldehyde

¹A^'

C_s

619

C₂H₄S

Thiirane

¹A₁

C_2v

620

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

621

CH₃OOH

Methyl peroxide

¹A

C₁

622

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

623

CH₃CH₂OH

Ethanol

¹A^'

C_s

624

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

625

CH₃CH₂SH

ethanethiol

¹A^'

C_s

626

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

627

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

628

H₂OCH₃OH

water methanol dimer

¹A

C₁

629

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

630

FCN

Cyanogen fluoride

¹Σ

C_∞v

631

ClCN

chlorocyanogen

¹Σ

C_∞v

632

BrCN

Cyanogen bromide

¹Σ

C_∞v

633

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

634

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

635

FNO

Nitrosyl fluoride

¹A^'

C_s

636

ClNO

Nitrosyl chloride

¹A^'

C_s

637

CF₂

Difluoromethylene

³B₁

C_2v

638

CF₂^-

Difluoromethylene anion

²B₁

C_2v

639

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

640

CCl₂

dichloromethylene

¹A₁

C_2v

641

CCl₂^-

dichloromethylene anion

²B₁

C_2v

642

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

643

SiCl₂

Dichlorosilylene

¹A₁

C_2v

644

FOO

Dioxygen monofluoride radical

²A^"

C_s

645

ClOO

chloroperoxy radical

²A^"

C_s

646

ClOO⁺

chloroperoxy cation

¹A^'

C_s

647

OClO

Chlorine dioxide

²B₁

D_∞h

648

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

649

ClS₂

Sulfur chloride

²A^"

C_s

650

NF₂

Difluoroamino radical

²B₁

C_2v

651

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

652

F₂O

Difluorine monoxide

¹A₁

C_2v

653

SF₂

sulfur difluoride

¹A₁

C_2v

654

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

655

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

656

SCl₂

Sulfur dichloride

¹A₁

C_2v

657

HCCF

Fluoroacetylene

¹Σ

C_∞v

658

HFCO

formyl fluoride

¹A^'

C_s

659

COHCl

Formyl chloride

¹A^'

C_s

660

COHBr

Formyl bromide

¹A^'

C_s

661

BHF₂

Difluoroborane

¹A₁

C_2v

662

BHCl₂

Borane, dichloro-

¹A₁

C_2v

663

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

664

CH₂FCl

fluorochloromethane

¹A^'

C_s

665

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

666

CH₂Br₂

dibromomethane

¹A₁

C_2v

667

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

668

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

669

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

670

C₂H₃Br

vinyl bromide

¹A^'

C_s

671

C₂H₅F

fluoroethane

¹A^'

C_s

672

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

673

C₂H₅Br

Ethyl bromide

¹A^'

C_s

674

C₄

Carbon tetramer

³Σ_g

D_∞h

675

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

676

C₄H₂

Diacetylene

¹Σ_g

D_∞h

677

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

678

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

679

H₂CCCCH₂

Butatriene

¹A_g

D_2h

680

C₄H₆

1-Methylcyclopropene

¹A

C₁

681

C₄H₆

Cyclobutene

¹A₁

C_2v

682

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

683

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

684

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

685

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

686

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

687

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

688

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

689

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

690

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

691

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

692

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

693

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

694

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

695

C₂N₂

Cyanogen

¹Σ_g

D_∞h

696

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

697

P₄

Phosphorus tetramer

¹A₁

T_d

698

HCCCN

Cyanoacetylene

¹Σ

C_∞v

699

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

700

C₃H₃N

acrylonitrile

¹A^'

C_s

701

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

702

C₃H₇N

Cyclopropylamine

¹A^'

C₁

703

C₄H₈

cyclobutane

¹A₁

D_2d

704

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

705

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

706

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

707

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

708

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

709

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

710

CO₃^--

carbonate

¹A₁^'

D_3h

711

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

712

SO₃

Sulfur trioxide

¹A₁^'

D_3h

713

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

714

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

715

HCO₃^-

bicarbonate anion

716

HNO₃

Nitric acid

¹A^'

C_s

717

C₂H₂O₂

Ethanedial

¹A_g

C_2h

718

CH₃COO^-

acetate anion

¹A^'

eclipsed

719

CH₃NO₂

Methane, nitro-

¹A^'

C_s

720

CH₃ONO

Methyl nitrite

¹A^'

C₁

721

H₃BO₃

Boric acid

¹A^'

C_3h

722

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

723

C₃H₄O

allenol

¹A^'

C_s

724

C₃H₄O

Cyclopropanone

¹A₁

C_2v

725

C₃H₄O

Methylketene

¹A^'

C_s

726

CH₂CHCHO

Acrolein

¹A^'

C_s

727

NH₂CONH₂

Urea

¹A

C₂

728

NH₂CSNH₂

Thiourea

¹A

C₂

729

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

730

CH₃COOH

Acetic acid

¹A^'

C_s

731

CH₃OCHO

methyl formate

¹A^'

C_s

732

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

733

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

734

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

735

HCOOHH₂O

Formic acid water dimer

¹A

C₁

736

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

737

CH₃CONH₂

Acetamide

¹A^'

C₁

738

C₃H₆O

Propylene oxide

¹A

C₁

739

CH₃CH₂CHO

Propanal

¹A^'

C_s

740

CH₃COCH₃

Acetone

¹A₁

C_2v

741

C₃H₆S

Thietane

¹A^'

C_s

742

C₃H₆S

Thiirane, methyl-

¹A

C₁

743

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

744

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

745

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

746

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

747

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

748

C₃H₇OH

1-Propanol

¹A^'

C_s

749

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

750

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

751

C₃H₇SH

1-Propanethiol

¹A^'

C_s

752

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

753

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

754

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

755

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

756

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

757

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

758

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

759

ClNO₂

Nitryl chloride

¹A₁

C_2v

760

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

761

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

762

CF₂O

Carbonic difluoride

¹A₁

C_2v

763

COFCl

Carbonic chloride fluoride

¹A^'

C_s

764

CCl₂O

Phosgene

¹A₁

C_2v

765

COBr₂

Carbonic dibromide

¹A₁

C_2v

766

BF₃

Borane, trifluoro-

¹A^'

D_3h

767

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

768

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

769

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

770

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

771

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

772

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

773

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

774

ClO₃^-

chlorate anion

¹A₁

C_3v

775

CF₃

Trifluoromethyl radical

²A₁

C_3v

776

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

777

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

778

CCl₃

Trichloromethyl radical

²A₁

C₃

779

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

780

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

781

SiCl₃

trichlorosilyl radical

²A₁

C_3v

782

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

783

FSSF

Difluorodisulfane

¹A

C₂

784

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

785

SOCl₂

thionyl chloride

¹A^'

C_s

786

SeOCl₂

selenium oxychloride

¹A^'

C_s

787

NF₃

Nitrogen trifluoride

¹A₁

C_3v

788

NF₃^-

Nitrogen trifluoride anion

²A

C_s

789

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

790

PF₃

Phosphorus trifluoride

¹A₁

C_3v

791

NCl₃

nitrogen trichloride

¹A₁

C_3v

792

AsF₃

Arsenic trifluoride

¹A₁

C_3v

793

PCl₃

Phosphorus trichloride

¹A₁

C_3v

794

ClSSCl

Disulfur dichloride

¹A

C₂

795

BrF₃

Bromine trifluoride

¹A₁

C_2v

796

CHF₃

Methane, trifluoro-

¹A₁

C_3v

797

CHF₂Cl

difluorochloromethane

¹A^'

C_s

798

CHFCl₂

fluorodichloromethane

¹A^'

C_s

799

CHCl₃

Chloroform

¹A₁

C_3v

800

SiHCl₃

Trichlorosilane

¹A₁

C_3v

801

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

802

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

803

CHBr₃

bromoform

¹A₁

C_3v

804

C₂H₂F₂

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

¹A_g

C_2h

805

C₂H₂F₂

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

¹A₁

C_2v

806

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

807

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

808

CHClCHCl

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

¹A_g

C_2h

809

CHClCHCl

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

¹A₁

C_2v

810

CH₃COF

Acetyl fluoride

¹A^'

NULL

811

CH₃COCl

Acetyl Chloride

¹A^'

C_s

812

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

813

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

814

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

815

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

816

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

817

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

818

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

819

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

820

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

821

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

822

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

823

C₅H₆

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

¹A^'

C_s

824

C₅H₆

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

¹A^'

C_s

825

C₅H₆

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

¹A^'

C_s

826

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

827

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

828

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

829

C₅H₈

1,2-Pentadiene

¹A^'

C₁

830

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

831

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

832

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

833

C₅H₈

1,4-Pentadiene

¹A

C₂

834

C₅H₈

2,3-Pentadiene

¹A

C₁

835

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

836

C₅H₈

Cyclopentene

¹A^'

C_s

837

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

838

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

839

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

840

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

841

C₅H₁₀

Cyclopentane

¹A

C₁

842

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

843

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

844

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

845

C₅H₁₂

Pentane

¹A₁

C_2v

846

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

847

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

848

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

849

C₃H₂N₂

Malononitrile

¹A₁

C_s

850

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

851

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

852

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

853

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

854

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

855

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

856

C₄H₅N

Pyrrole

¹A₁

C_2v

857

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

858

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

859

C₅H₈

Spiropentane

¹A₁

D_2d

860

C₄H₉N

Cyclobutylamine

¹A^'

C_s

861

C₄H₉N

Pyrrolidine

¹A^'

C_s

862

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

863

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

864

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

865

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

866

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

867

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

868

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

869

PO₄^---

phosphate

¹A₁

T_d

870

SO₄^--

sulfate

¹A₁

T_d

871

H₂SO₄

Sulfuric acid

¹A

C₁

872

C₃H₃NO

Isoxazole

¹A^'

C_s

873

CH₃NO₃

Methyl nitrate

¹A^'

C_s

874

C₄H₄O

Furan

¹A₁

C₂

875

C₄H₄S

Thiophene

¹A₁

C_2v

876

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

877

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

878

C₃H₄O₂

propanedial

¹A

C₁

879

C₃H₄O₂

propenalol

¹A^'

C_s

880

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

881

CH₂CHCONH₂

Acrylamide

¹A

C_s

882

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

883

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

884

H₂NCH₂COOH

Glycine

¹A^'

C_s

885

C₄H₆O

cis-2-butenal

¹A

C_s

886

C₄H₆O

Cyclobutanone

¹A₁

C_2v

887

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

888

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

889

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

890

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

891

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

892

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

893

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

894

C₂H₆N₂O

Urea, methyl-

¹A

C₁

895

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

896

CH₃COOCH₃

methyl acetate

¹A^'

C_s

897

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

898

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

899

C₃H₇NO

dimethylformamide

¹A^'

C_s

900

C₃H₇NO

Propanamide

¹A^'

C₁

901

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

902

C₄H₈O

Cyclobutanol

¹A^'

C₁

903

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

904

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

905

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

906

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

907

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

908

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

909

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

910

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

911

C₃H₈O₂

Propylene glycol

¹A

C₁

912

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

913

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

914

C₄H₁₀O

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

¹A

C₁

915

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

916

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

917

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

918

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

919

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

920

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

921

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

922

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

923

FNO₃

Fluorine nitrate

¹A^'

C_s

924

TiCl₄

Titanium tetrachloride

¹A₁

T_d

925

ClO₄^-

perchlorate anion

¹A₁

T_d

926

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

927

ClFO₃

Perchloryl fluoride

¹A₁

C_s

928

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

929

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

930

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

931

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

932

CF₄

Carbon tetrafluoride

¹A₁

T_d

933

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

934

SiF₄

Silicon tetrafluoride

¹A₁

T_d

935

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

936

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

937

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

938

CCl₄

Carbon tetrachloride

¹A₁

T_d

939

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

940

CBr₄

Carbon tetrabromide

¹A₁

T_d

941

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

942

C₂HF₃

Trifluoroethylene

¹A^'

C_s

943

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

944

CHClCCl₂

Trichloroethylene

¹A^'

C_s

945

HSO₃F

Fluorosulfonic acid

¹A

C₁

946

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

947

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

948

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

949

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

950

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

951

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

952

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

953

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

954

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

955

CH₃CClCHCH₃

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

¹A^'

C_s

956

CH₃CClCHCH₃

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

¹A^'

C_s

957

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

958

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

959

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

960

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

961

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

962

C₆H₄

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

¹A_g

C_s

963

C₆H₄

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

¹A₁

C_2v

964

C₆H₄

Benzyne

¹A₁

C_2v

965

C₆H₅

phenyl

²A₁

C_2v

966

C₆H₆

Benzene

¹A_1g

D_6h

967

C₆H₈

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

¹A_g

C_s

968

C₆H₈

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

¹A^'

C_2h

969

C₆H₈

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

¹A₁

C_2v

970

C₆H₈

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

¹A₁

C_2v

971

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

972

C₆H₈

3-Methylenecyclopentene

¹A

C₁

973

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

974

C₆H₈

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

¹A_g

D_2h

975

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

976

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

977

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

978

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

979

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

980

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

981

C₆H₁₀

1-Hexyne

¹A^'

C_s

982

C₆H₁₀

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

¹A_g

C_2h

983

C₆H₁₀

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

¹A^'

C_s

984

C₆H₁₀

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

¹A^'

C_s

985

C₆H₁₀

2-Hexyne

¹A^'

C₁

986

C₆H₁₀

3-Hexyne

¹A₁

C_2v

987

C₆H₁₀

cyclohexene

¹A

C₂

988

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

989

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

990

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

991

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

992

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

993

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

994

C₆H₁₂

3-methylenepentane

¹A

C₁

995

C₆H₁₂

Cyclohexane

¹A

twist boat

996

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

997

C₆H₁₂

Ethylcyclobutane

¹A

C₁

998

C₆H₁₂

hex-1-ene

¹A^'

C_s

999

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1000

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1001

C₆H₁₄

Hexane

¹A_g

C_2h

1002

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1003

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1004

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1005

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1006

CH₃N₅

5-Aminotetrazole

¹A

C₁

1007

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1008

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1009

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1010

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1011

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1012

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1013

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1014

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1015

C₅H₅N

Pyridine

¹A₁

C_2v

1016

B₃N₃H₆

borazine

¹A₁^'

D_3h

1017

C₆H₆

Fulvene

¹A₁

C_2v

1018

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1019

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1020

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1021

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1022

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1023

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1024

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1025

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1026

C₅H₉N

Pentanenitrile

¹A^'

C_s

1027

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1028

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1029

C₅H₁₁N

Piperidine

¹A^'

NH axial

1030

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1031

C₂O₄^--

oxalate anion

¹A₁

D_2d

1032

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1033

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1034

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1035

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1036

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1037

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1038

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1039

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1040

C₄H₅NS

4-Methylthiazole

¹A

C₁

1041

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1042

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1043

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1044

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1045

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1046

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1047

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1048

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1049

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1050

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1051

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1052

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1053

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1054

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1055

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1056

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1057

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1058

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1059

C₄H₇NO

Methacrylamide

¹A

C₁

1060

C₄H₇NO

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

¹A^'

C₁

1061

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1062

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1063

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1064

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1065

NH₂COOC₂H₅

Urethane

¹A

C₁

1066

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1067

C₅H₈O

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

¹A

C₁

1068

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1069

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1070

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1071

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1072

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1073

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1074

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1075

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1076

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1077

C₄H₉NO

Butanamide

¹A

C₁

1078

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1079

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1080

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1081

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1082

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1083

C₅H₁₀O

Cyclopentanol

¹A

C₁

1084

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1085

C₅H₁₀O

Pentanal

¹A^'

C₁

1086

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1087

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1088

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1089

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1090

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1091

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1092

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1093

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1094

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1095

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1096

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1097

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1098

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1099

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1100

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1101

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1102

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1103

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1104

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1105

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1106

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1107

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1108

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1109

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1110

C₅H₁₂S

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

¹A^'

C₁

1111

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1112

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1113

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1114

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1115

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1116

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1117

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1118

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1119

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1120

BrF₅

bromine pentafluoride

¹A₁

C_4v

1121

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1122

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1123

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1124

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1125

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1126

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1127

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1128

C₄H₈Cl₂

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

¹A_g

C_i

1129

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1130

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1131

C₆H₅CH₂

benzyl radical

²B₁

C_s

1132

C₆H₅CH₃

toluene

¹A^'

C_s

1133

C₇H₈

Norbornadiene

¹A₁

C_2v

1134

C₇H₁₂

Norbornane

¹A₁

C_2v

1135

C₇H₁₆

heptane

¹A₁

C_2v

1136

C₆H₅NH₂

aniline

¹A^'

C_s

1137

N₂O₅

Dinitrogen pentoxide

C₂

1138

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1139

C₅H₄O₂

furfural

¹A^'

OCCO trans

1140

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1141

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1142

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1143

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1144

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1145

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1146

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1147

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1148

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1149

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1150

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1151

C₆H₅OH

phenol

¹A^'

C_s

1152

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1153

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1154

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1155

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1156

C₆H₅Br

bromobenzene

¹A₁

C_2v

1157

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1158

C₈H₈

cubane

¹A_1G

O_h

1159

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1160

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1161

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1162

S₈

Octasulfur

¹A₁

D_4d

1163

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1164

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1165

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1166

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1167

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1168

C₁₀H₈

naphthalene

¹A_g

D_2h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	Li⁺	Lithium atom cation	li+
6	Na⁺	Sodium atom cation	na+
7	K	Potassium atom	k
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	KH	Potassium hydride	kh
11	KH⁺	Potassium hydrogen cation	kh+
12	Ca	Calcium atom	ca
13	Ca^-	Calcium atom anion	ca-
14	Ca⁺	Calcium atom cation	ca+
15	Zn^-	Zinc atom anion	zn-
16	Zn⁺	Zinc atom cation	zn+
17	CaH	Calcium monohydride	cah
18	CaH⁺	Calcium monohydride cation	cah+
19	TiH	Titanium monohydride	tih
20	ZnH⁺	Zinc, protonated	znh+
21	BeH₂⁺	Beryllium dihydride cation	beh2+
22	CaH₂	Calcium Hydride	cah2
23	Sc	Scandium atom	sc
24	Sc⁺	Scandium cation	sc+
25	Ga	Gallium atom	ga
26	Ga^-	Gallium atom anion	ga-
27	Ga⁺	Gallium atom cation	ga+
28	ScH	Scandium monohydride	sch
29	ScH⁺	Scandium monohydride cation	sch+
30	GaH	Gallium monohydride	gah
31	GaH⁺	Gallium monohydride cation	gah+
32	BH₂^-	boron dihydride anion	bh2-
33	BH₂⁺	Boron dihydride cation	bh2+
34	ScH₃	Scandium trihydride	sch3
35	GaH₃	Gallium trihydride	gah3
36	BH₄	borohydride	bh4
37	Ti^-	Titanium atom anion	ti-
38	Ti⁺	Titanium atom cation	ti+
39	Ge^-	Germanium anion	ge-
40	Ge⁺	Germanium cation	ge+
41	Sn	Tin atom	sn
42	Sn⁺	Tin cation	sn+
43	CH	Methylidyne	ch
44	GeH	germylidene	geh
45	GeH⁺	Germaniun monohyrdide cation	geh+
46	CH₂	Methylene	ch2
47	SiH₂	silicon dihydride	sih2
48	GeH₂	germylene	geh2
49	GeH₂^-	germylene anion	geh2-
50	GeH₃	Germyl radical	geh3
51	GeH₃⁺	germyl cation	geh3+
52	CD₄	methane-d4	cd4
53	CH₂D₂	methane-d2	ch2d2
54	CH₃D	methane-d	ch3d
55	CH₄^-	Methane anion	ch4-
56	CHD₃	methane-d3	chd3
57	SiH₂D₂	silane-d2	sih2d2
58	SiH₄⁺	Silane cation	sih4+
59	SnH₄	Stannane	snh4
60	SiH₅⁺	Silane, protonated	sih5+
61	N	Nitrogen atom	n
62	V	Vanadium atom	v
63	V⁺	Vanadium atom cation	v+
64	As^-	Arsenic anion	as-
65	As⁺	Arsenic cation	as+
66	Sb	Antimony atom	sb
67	NH	Imidogen	nh
68	PH	phosphorus monohydride	ph
69	AsH⁺	Arsenic monohydride cation	ash+
70	SbH	Antimony monohydride	sbh
71	NH₂⁺	Amino cation	nh2+
72	AsH₂⁺	Arsenic dihydride cation	ash2+
73	NH₃^-	Ammonia anion	nh3-
74	SbH₃	Stibine	sbh3
75	AsH₄⁺	Arsonium	ash4+
76	NH₄	Ammonium radical	nh4
77	PH₄	Phosphoranyl radical	ph4
78	Cr	Chromium atom	cr
79	Te	Tellurium atom	te
80	Te⁺	Tellurium atom cation	te+
81	OH⁺	hydoxyl cation	oh+
82	CrH	Chromium hydride	crh
83	CrH⁺	Chromium hydride cation	crh+
84	HSe⁺	selenium monohydride cation	hse+
85	TeH	Telluryl radical	teh
86	H₂S^-	Hydrogen sulfide anion	h2s-
87	H₂Te	Hydrogen Telluride	h2te
88	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
89	Mn	Manganese atom	mn
90	I	Iodine atom	iodine
91	I^-	Iodine atom anion	iodine-
92	I⁺	Iodine atom cation	iodine+
93	HI	Hydrogen iodide	hi
94	HI⁺	Hydrogen iodide cation	hi+
95	H₂Br⁺	protonated hydrogen bromide	h2br+
96	H₂I⁺	Iodonium	h2i+
97	Fe	Iron atom	fe
98	Kr	Krypton atom	kr
99	Kr⁺	Krypton cation	kr+
100	Xe	Xenon atom	xe
101	HeLi⁺	Helium Lithium cation	heli+
102	NeH	neon hydrogen	neh
103	KrH⁺	Protonated Krypton	krh+
104	XeH⁺	Xenon, protonated	xeh+
105	H₂Ar	H2 Ar dimer	h2ar
106	Co	Cobalt atom	cobalt
107	Ni	Nickel atom	ni
108	LiK	Lithium Potassium	lik
109	NaK	Sodium Potassium	nak
110	NaK⁺	Sodium Potassium diatomic cation	nak+
111	K₂	Potassium diatomic	k2
112	LiBe	Lithium Beryllium	libe
113	LiMg	Lithium magnesium	limg
114	NaBe	Sodium Beryllium	nabe
115	NaMg	Sodium Magnesium	namg
116	Be₂	Beryllium diatomic	be2
117	BeMg	Beryllium Magnesium	bemg
118	Ca₂	Calcium diatomic	ca2
119	LiB	Lithium boride	lib
120	LiAl	Lithium Aluminum	lial
121	NaAl	Sodium aluminum	naal
122	BeB	Beryllium monoboride	beb
123	B₂	Boron diatomic	b2
124	B₂⁺	Boron diatomic cation	b2+
125	BAl	Boron Aluminum	bal
126	Al₂	Aluminum diatomic	al2
127	BGa	Boron Gallium	bga
128	AlGa	Aluminum Gallium	alga
129	Ga₂	Gallium diatomic	ga2
130	HBBH	Diborane(2)	hbbh
131	LiBH₄	Lithium borohydride	libh4
132	HBHHBH	Diborane(4) C2V	hbhhbh
133	B₂H₆⁺	Diborane cation	b2h6
134	Al₂H₆	dialane	al2h6
135	Ga₂H₆	digallane	ga2h6
136	LiC	Lithium Carbide	lic
137	BeC	Beryllium Carbide	bec
138	CaC	Calcium monocarbide	cac
139	BC	boron monocarbide	bc
140	BC^-	boron monocarbide anion	bc-
141	BC⁺	boron monocarbide cation	bc+
142	AlC	Aluminum carbide	alc
143	BSi	Boron silicide	bsi
144	C₂	Carbon diatomic	c2
145	SiC	silicon monocarbide	sic
146	Si₂	Silicon diatomic	si2
147	GeC	Germanium monocarbide	gec
148	SiGe	Silicon Germanium	sige
149	Ge₂	Germanium diatomic	ge2
150	C₂H⁺	Ethynyl cation	c2h+
151	ZnCH₂	Zinc methylene	znch2
152	CCH₂	vinylidene	vinylidene
153	H₂CC^-	vinylidene anion	h2cc-
154	HCCH^-	acetylene anion	c2h2-
155	Si₂H₂	disilyne	si2h2
156	CH₂BH	methyleneborane	ch2bh
157	C₂H₃^-	vinyl anion	c2h3-
158	Si₂H₄	Disilene	si2h4
159	CH₃BH₂	methylborane	ch3bh2
160	C₂H₅^-	Ethyl anion	c2h5-
161	C₂H₆⁺	ethane cation	c2h6+
162	GeH₃CH₃	methyl germane	geh3ch3
163	C₂H₇⁺	Ethane, protonated	c2h7+
164	LiN	Lithium Nitride	lin
165	LiP	Lithium monophosphide	lip
166	BeN	Beryllium mononitride	ben
167	BeN⁺	Beryllium mononitride cation	ben+
168	MgN	Magnesium Nitride	mgn
169	BP	Boron monophosphide	bp
170	AlP	Aluminum monophosphide	alp
171	GaN	Gallium mononitride	gan
172	GaP	Gallium monophosphide	gap
173	GaAs	Gallium arsenide	gaas
174	BN	boron nitride	bn
175	AlN	Aluminum nitride	aln
176	CP	Carbon monophosphide	cp
177	CP⁺	carbon monophosphide cation	cp+
178	SiP⁺	Silicon monophosphide cation	sip+
179	TiN	Titanium mononitride	tin
180	AsN	Arsenic mononitride	asn
181	AsP	Arsenic monophosphide	asp
182	SbN	Antimony nitride	sbn
183	HNC⁺	hydrogen isocyanide cation	hnc+
184	HCP⁺	Phosphaethyne cation	hcp+
185	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
186	LiNH₂	lithium amide	linh2
187	HBNH	Boranimine	hbnh
188	CNH₂	Aminomethylidyne radical	cnh2
189	H₂CN	Dihydrogen cyanide radical	h2cn
190	HCNH	methyleneazane	hcnh
191	H₂NN	Isodiazene	h2nn
192	N₂H₂	(Z)-Diazene	n2h2z
193	N₂H₂⁺	trans-diazene cation	n2h2+
194	CH₂NH⁺	Methanimine cation	ch2nh+
195	CHNH₂	aminomethylene	chnh2
196	CHNH₂⁺	Aminocarbene cation	chnh2+
197	BH₂NH₂	Boranamine	bh2nh2
198	N₂H₄⁺	hydrazine cation	n2h4+
199	CH₃NH₂⁺	methyl amine cation	ch3nh2+
200	SiH₃NH₂	Silane, amino	sih3nh2
201	N₂H₅⁺	protonated hydrazine	n2h5+
202	BH₃PH₃	borane phosphine	bh3ph3
203	CH₃NH₃	methyl ammonium radical	ch3nh3
204	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
205	N₂H₇⁺	ammonia ammonium dimer	n2h7+
206	LiO^-	lithium oxide anion	lio-
207	LiO⁺	lithium oxide cation	lio+
208	LiS	Lithium monosulfide	lis
209	LiS⁺	Lithium sulfide cation	lis+
210	KO	Potassium monoxide	ko
211	KO⁺	Potassium monoxide cation	ko+
212	NaS	Sodium sulfide	nas
213	LiSe	Lithium monoselenide	lise
214	CaO	Calcium monoxide	cao
215	CaS	Calcium sulfide	cas
216	ScO	Scandium monoxide	sco
217	GaO	Gallium monoxide	gao
218	GaS	Gallium monosulfide	gas
219	TiO	Titanium monoxide	tio
220	GeO⁺	Germanium monoxide cation	geo+
221	GeS	Germanium monosulfide	ges
222	SiSe	Silicon Monoselenide	sise
223	SiSe⁺	Silicon Monoselenide cation	sise+
224	GeSe	Germanium monoselenide	gese
225	NO^-	nitric oxide anion	no-
226	NS	Mononitrogen monosulfide	ns
227	NS^-	nitrogen sulfide anion	ns-
228	PS^-	phosphorus monosulfide anion	ps-
229	VO	Vanadium monoxide	vo
230	NSe	Nitrogen monoselenide	nse
231	AsS	Arsenic monosulfide	ass
232	PSe	Phosphorus monoselenide	pse
233	AsSe	Arsenic monoselenide	asse
234	O₂^--	dioxygen dianion	o2--
235	SO	Sulfur monoxide	so
236	S₂	Sulfur diatomic	s2
237	SeO	Selenium monoxide	seo
238	TeO	Tellurium monoxide	teo
239	Se₂	Selenium diatomic	se2
240	Te₂	Tellurium diatomic	te2
241	KOH	Potassium hydroxide	koh
242	CaOH	Calcium monohydroxide	caoh
243	COH	Hydroxymethylidyne	coh
244	COH⁺	Carbon Monoxide, protonated	coh+
245	NOH	Hydroxyimidogen	noh
246	NOH⁺	O-protonated nitric oxide	noh+
247	HNS	Sulfur imide	hns
248	HNS^-	Sulfur imide anion	hns-
249	HO₂⁺	Hydroperoxy cation	ho2+
250	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
251	SOH	Sulfur Hydroxide	soh
252	SOH⁺	Sulfur Monoxide, protonated	soh+
253	HS₂	Thiosulfeno radical	hs2
254	HOCH	hydroxycarbene	hoch
255	H₂CS^-	thioformaldehyde anion	h2cs-
256	H₂CS⁺	thioformaldehyde cation	h2cs+
257	H₂CSe	Selenoformaldehyde	h2cse
258	H₂NO	nitroxide	h2no
259	H₂O₂⁺	Hydrogen peroxide cation	h2o2+
260	H₂OO	water oxide	h2oo
261	HOSH	hydrogen thioperoxide	hosh
262	H₂S₂⁺	hydrogen disulfide cation	h2s2+
263	H₂Se₂	hydrogen diselenide	h2se2
264	CH₃O	Methoxy radical	ch3o
265	CH₃O⁺	Methoxy cation	ch3o+
266	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
267	NH₂OH⁺	Hydroxylamine cation	nh2oh+
268	NH₃O	Ammonia Oxide	nh3o
269	H₂POH	Phosphinous acid	h2poh
270	H₃PO	Phosphine oxide	h3po
271	NH₂SH	Thiohydroxylamine	nh2sh
272	NH₃S	sulfidoazane	nh3s
273	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
274	CH₃OH^-	Methyl alcohol anion	ch3oh-
275	CH₃OH⁺	Methyl alcohol cation	ch3oh+
276	CH₃SH⁺	Methanethiol cation	ch3sh+
277	SiH₃OH	silanol	sih3oh
278	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
279	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
280	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
281	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
282	H₅O₂⁺	Dihydroxonium ion	h5o2+
283	KF	Potassium Fluoride	kf
284	KCl	Potassium Chloride	kcl
285	KBr	Potassium Bromide	kbr
286	LiI	Lithium Iodide	lii
287	NaI	Sodium Iodide	nai
288	KI	Potassium Iodide	ki
289	CaF	Calcium monofluoride	caf
290	CaCl	calcium monochloride	cacl
291	TiCl	Titanium Monochloride	ticl
292	ZnF^-	Zinc monofluoride anion	znf-
293	ZnF⁺	Zinc monofluoride cation	znf+
294	CaBr	Calcium monobromide	cabr
295	AlCl	Aluminum monochloride	alcl
296	ScF	Scandium monofluoride	scf
297	BBr	Boron monobromide	bbr
298	GaF	Gallium monofluoride	gaf
299	GaF⁺	Gallium monofluoride cation	gaf+
300	AlBr	Aluminum monobromide	albr
301	GaCl	Gallium monochloride	gacl
302	GaCl⁺	Gallium monochloride cation	gacl+
303	AlI	Aluminum monoiodide	ali
304	GaBr	Gallium monobromide	gabr
305	CF^-	carbon monofluoride anion	cf-
306	CBr	Carbon monobromide	cbr
307	GeF	Germanium monofluoride	gef
308	GeF⁺	Germanium monofluoride cation	gef+
309	GeCl	Germanium monochloride	gecl
310	GeCl⁺	Germanium monochloride cation	gecl+
311	SiBr	Silicon monobromide	sibr
312	SiBr⁺	Silicon monobromide cation	sibr+
313	NF	nitrogen fluoride	nf
314	NCl	nitrogen monochloride	ncl
315	PF	phosphorus monofluoride	pf
316	PCl	phosphorus chloride	pcl
317	AsF	Arsenic monofluoride	asf
318	NBr	nitrogen monobromide	nbr
319	AsCl	Arsenic monochloride	ascl
320	PBr	Phosphorus monobromide	pbr
321	SbF	Antimony monofluoride	sbf
322	SbCl	Antimony monochloride	sbcl
323	ClO⁺	chlorine monoxide cation	clo+
324	SF⁺	sulfur monofluoride cation	sf+
325	SCl⁺	sulfur monochloride cation	scl+
326	BrO^-	Bromine monoxide anion	bro-
327	BrO⁺	Bromine monoxide cation	bro+
328	SeF	Selenium monofluoride	sef
329	SBr	Sulfur monobromide radical	sbr
330	SBr⁺	Sulfur monobromide cation	sbr+
331	SeCl	Selenium monochloride	secl
332	IO	Iodine monoxide	io
333	SeBr	Selenium monobromide	sebr
334	ClF^-	clorine monofluoride anion	clf-
335	IF	Iodine monofluoride	if
336	ICl	Iodine monochloride	icl
337	IBr	Iodine monobromide	ibr
338	I₂	Iodine diatomic	i2
339	I₂⁺	Iodine diatomic cation	i2+
340	HCF	Fluoromethylene	hcf
341	HCCl	Chloromethylene	hccl
342	HSiF	fluorosilylene	hsif
343	HSiCl	Chlorosilylene	hsicl
344	HSiBr	monobromosilylene	hsibr
345	CHBr	bromomethylene	chbr
346	HOCl⁺	hypochlorous acid cation	hocl+
347	HOBr⁺	Hypobromous acid cation	hobr+
348	HOI	Hypoiodous acid	hoi
349	F₂H⁺	Fluorine, protonated	f2h+
350	FHF	Hydrogen difluoride	fhf
351	FHF^-	Hydrogen difluoride anion	fhf-
352	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
353	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
354	Cl₂H⁺	Chlorine, protonated	cl2h+
355	CH₂Br	bromomethyl radical	ch2br
356	CH₂F⁺	fluoromethyl cation	ch2f+
357	CH₂Cl⁺	chloromethyl cation	ch2cl+
358	CH₂Cl	chloromethyl radical	ch2cl
359	H₂F₂	Hydrogen fluoride dimer	h2f2
360	CH₃F⁺	methyl fluoride cation	ch3f+
361	CD₃F	methylfluoride-d3	cd3f
362	CD₃Cl	methyl chloride d3	cd3cl
363	CH₃Cl⁺	Methyl chloride cation	ch3cl+
364	GeH₃F	monofluorogermane	geh3f
365	GeH₃Cl	monochlorogermane	geh3cl
366	SiH₃Br	bromosilane	sih3br
367	CH₃I	methyl iodide	ch3i
368	SiH₃I	Silyl Iodide	sih3i
369	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
370	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
371	NH₄Cl	Ammonium chloride	nh4cl
372	LiNe⁺	Lithium Neon cation	line+
373	Ne₂	Neon diatomic	ne2
374	Ne₂⁺	Neon diatomic cation	ne2+
375	Ar₂	Argon diatomic	ar2
376	Ar₂⁺	Argon diatomic cation	ar2+
377	Li₃	Lithium trimer	li3
378	Li₃⁺	Lithium trimer cation	li3+
379	SiC₂	Silicon dicarbide	sic2
380	C₃H₃	cyclopropenyl radical	cpr
381	C₃H₄	cyclopropene	cprop
382	C₃H₅	Allyl radical	allyl
383	C₃H₅⁺	Allyl cation	allyl+
384	CH₃CHCH	1-propenyl radical	ch3chch
385	C₃H₇⁺	cyclopropane, protonated	c3h7+
386	CH₃CHCH₃	Isopropyl radical	isopropyl
387	CH₃CHCH₃⁺	Isopropyl cation	prop2yl+
388	Si₃H₈	trisilane	si3h8
389	LiCN	lithium cyanide	licn
390	NaCN	Sodium Cyanide	nacn
391	KCN	Potassium cyanide	kcn
392	CuCN	Copper cyanide	cucn
393	ZnCN	Zinc monocyanide	zncn
394	ZnNC	Zinc isocyanide	znnc
395	AlCN	Aluminum monocyanide	alcn
396	AlNC	Aluminum isocyanide	alnc
397	CN₂	3H-Diazirin-3-ylidene	cn2
398	CNN	Diazocarbene	cnn
399	NCN	Cyanoimidogen	ncn
400	N₃⁺	azide cation	n3+
401	HCCN	cyanomethylene	hccn
402	HCNN	diazomethyl radical	hcnn
403	HN₃⁺	Hydrazoic acid cation	hn3+
404	HNNNH⁺	1,2-Triazadienium	n2h3+
405	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
406	CH₃CN⁺	Acetonitrile cation	ch3cn+
407	CHNCH₂	2H-Azirine	c157164
408	CHNHCH	1H-Azirine	chnhch
409	H₂CCNH	Ethenimine	ch2cnh
410	H₂CNCH	methyleneaminomethylene	ch2nch
411	HCCNH₂	Ethynamine	hccnh2
412	HCNCH₂⁺	2H-Azirine cation	hcnch2+
413	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
414	NCNH₃⁺	Cyanamide, protonated	ncnh3+
415	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
416	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
417	CH₂CHNH	vinylazine	ch2chnh
418	CH₃CHN	methylmethaniminyl radical	ch3chn
419	NH₂BHNH₂	diaminoborane	nh2bhnh2
420	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
421	C₂H₆N⁺	aziridine, protonated	c2h6n+
422	NH₂CH₂NH₂	diaminomethane	nh2ch2nh2
423	CH₃PHCH₃	dimethylphosphine	ch3phch3
424	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
425	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
426	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
427	Li₂O⁺	dilithium oxide cation	li2o+
428	Li₂S	dilithium sulfide	li2s
429	Na₂S	Sodium sulfide	na2s
430	LiO₂	Lithium dioxide	lio2
431	NaO₂	Sodium superoxide	nao2
432	CCO	Dicarbon monoxide	cco
433	BO₂⁺	Boron dioxide cation	bo2+
434	N₂O^-	Nitrous oxide anion	n2o-
435	NNS	Nitrogen sulfide	nns
436	PPO	Phosphorus oxide phosphide	ppo
437	CS₂^-	Carbon disulfide anion	cs2-
438	SiS₂	Silicon disulfide	sis2
439	SCSe	Carbon sulfide selenide	scse
440	GeS₂	Germanium disulfide	ges2
441	CSe₂	Carbon diselenide	cse2
442	SCTe	Carbon sulfide Telluride	scte
443	NSO	sulfinyl amidogen	NSO
444	SNO	Nitrogen oxide sulfide	sno
445	AsO₂	Aresenic dioxide	aso2
446	S₃^-	Sulfur trimer anion	s3-
447	S₃⁺	Sulfur trimer cation	s3+
448	SeO₂⁺	Selenium dioxide cation	seo2+
449	TeO₂	Tellurium Dioxide	teo2
450	CS₂H⁺	Carbon disulfide, protonated	cs2h+
451	HNCS	Isothiocyanic acid	hncs
452	HSCN	thiocyanic acid	hscn
453	HNNO	nitrosoazane	hnno
454	HNNO⁺	Nitrous oxide, N-protonated	hnno+
455	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
456	HCOO	formate neutral radical	hcoo
457	O₃H⁺	protonated ozone	o3h+
458	SO₂H⁺	protonated sulfur dioxide	so2h+
459	CH₂CS	Thioketene	ch2cs
460	Be(OH)₂	Beryllium hydroxide	beo2h2
461	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
462	NH₂NO	Nitrosamide	nh2no
463	H₂COO	Dioxymethyl radical	h2coo
464	H₂COO⁺	dioxymethyl cation	h2coo+
465	H₂O₃	Hydrogen trioxide	h2o3
466	HSSSH	trisulfane	hsssh
467	NaOCH₃	Sodium methoxide	naoch3
468	CH₂BOH	hydroxy(methylene)borane	ch2boh
469	BH₃CO	Borane carbonyl	bh3co
470	CH₃BO	Borane, methyloxo-	ch3bo
471	CH₂CHO	Vinyloxy radical	ch2cho
472	CH₂COH⁺	ketene, protonated	ch2coh+
473	CH₃CO^-	Acetyl anion	ch3co-
474	CH₂NOH	formaldoxime	ch2noh
475	CH₃NO	nitrosomethane	ch3no
476	CNOH₃	1,2-oxaziridine	cnoh3
477	HOCHNH	hydroxymethylimine	hochnh
478	CHSNH₂	thioformamide	chsnh2
479	NHCHSH	Methanimidothioic acid	nhchsh
480	CH₂OOH	CH2OOH radical	ch2ooh
481	C₂H₄O⁺	ethylene oxide cation	c2h4o+
482	CH₃CHO⁺	acetaldehyde cation	ch3cho+
483	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
484	CH₂CHSH	Ethenethiol	ch2chsh
485	H₂CONH₂⁺	protonated formamide	h2conh2+
486	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
487	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
488	CH₂(OH)₂	methanediol	ch2o2h2
489	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
490	HSCH₂SH	Methanedithiol	ch4s2
491	C₂H₄OH⁺	ethylene oxide, protonated	c2h4oh+
492	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
493	CH₃CH₂O	Ethoxy radical	ethoxy
494	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
495	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
496	CH₃OCH₂	methoxymethyl radical	ch3och2
497	NH₂CH₂OH	aminomethanol	nh2ch2oh
498	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
499	CH₃SeCH₃	dimethylselenide	dmse
500	CuF₂	Copper difluoride	cuf2

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Li⁺

Lithium atom cation

li+

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH⁺

Zinc, protonated

znh+

BeH₂⁺

Beryllium dihydride cation

beh2+

CaH₂

Calcium Hydride

cah2

Scandium atom

Sc⁺

Scandium cation

sc+

Gallium atom

Ga^-

Gallium atom anion

ga-

Ga⁺

Gallium atom cation

ga+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

GaH

Gallium monohydride

gah

GaH⁺

Gallium monohydride cation

gah+

BH₂^-

boron dihydride anion

bh2-

BH₂⁺

Boron dihydride cation

bh2+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

BH₄

borohydride

bh4

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Ge^-

Germanium anion

ge-

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

Methylidyne

GeH

germylidene

geh

GeH⁺

Germaniun monohyrdide cation

geh+

CH₂

Methylene

ch2

SiH₂

silicon dihydride

sih2

GeH₂

germylene

geh2

GeH₂^-

germylene anion

geh2-

GeH₃

Germyl radical

geh3

GeH₃⁺

germyl cation

geh3+

CD₄

methane-d4

cd4

CH₂D₂

methane-d2

ch2d2

CH₃D

methane-d

ch3d

CH₄^-

Methane anion

ch4-

CHD₃

methane-d3

chd3

SiH₂D₂

silane-d2

sih2d2

SiH₄⁺

Silane cation

sih4+

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Nitrogen atom

Vanadium atom

V⁺

Vanadium atom cation

As^-

Arsenic anion

as-

As⁺

Arsenic cation

as+

Antimony atom

Imidogen

phosphorus monohydride

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

NH₂⁺

Amino cation

nh2+

AsH₂⁺

Arsenic dihydride cation

ash2+

NH₃^-

Ammonia anion

nh3-

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

NH₄

Ammonium radical

nh4

PH₄

Phosphoranyl radical

ph4

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

OH⁺

hydoxyl cation

oh+

CrH

Chromium hydride

crh

CrH⁺

Chromium hydride cation

crh+

HSe⁺

selenium monohydride cation

hse+

TeH

Telluryl radical

teh

H₂S^-

Hydrogen sulfide anion

h2s-

H₂Te

Hydrogen Telluride

h2te

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂Br⁺

protonated hydrogen bromide

h2br+

H₂I⁺

Iodonium

h2i+

Iron atom

Krypton atom

Kr⁺

Krypton cation

kr+

100

Xenon atom

101

HeLi⁺

Helium Lithium cation

heli+

102

NeH

neon hydrogen

neh

103

KrH⁺

Protonated Krypton

krh+

104

XeH⁺

Xenon, protonated

xeh+

105

H₂Ar

H2 Ar dimer

h2ar

106

Cobalt atom

cobalt

107

Nickel atom

108

LiK

Lithium Potassium

lik

109

NaK

Sodium Potassium

nak

110

NaK⁺

Sodium Potassium diatomic cation

nak+

111

K₂

Potassium diatomic

112

LiBe

Lithium Beryllium

libe

113

LiMg

Lithium magnesium

limg

114

NaBe

Sodium Beryllium

nabe

115

NaMg

Sodium Magnesium

namg

116

Be₂

Beryllium diatomic

be2

117

BeMg

Beryllium Magnesium

bemg

118

Ca₂

Calcium diatomic

ca2

119

LiB

Lithium boride

lib

120

LiAl

Lithium Aluminum

lial

121

NaAl

Sodium aluminum

naal

122

BeB

Beryllium monoboride

beb

123

B₂

Boron diatomic

124

B₂⁺

Boron diatomic cation

b2+

125

BAl

Boron Aluminum

bal

126

Al₂

Aluminum diatomic

al2

127

BGa

Boron Gallium

bga

128

AlGa

Aluminum Gallium

alga

129

Ga₂

Gallium diatomic

ga2

130

HBBH

Diborane(2)

hbbh

131

LiBH₄

Lithium borohydride

libh4

132

HBHHBH

Diborane(4) C2V

hbhhbh

133

B₂H₆⁺

Diborane cation

b2h6

134

Al₂H₆

dialane

al2h6

135

Ga₂H₆

digallane

ga2h6

136

LiC

Lithium Carbide

lic

137

BeC

Beryllium Carbide

bec

138

CaC

Calcium monocarbide

cac

139

boron monocarbide

140

BC^-

boron monocarbide anion

bc-

141

BC⁺

boron monocarbide cation

bc+

142

AlC

Aluminum carbide

alc

143

BSi

Boron silicide

bsi

144

C₂

Carbon diatomic

145

SiC

silicon monocarbide

sic

146

Si₂

Silicon diatomic

si2

147

GeC

Germanium monocarbide

gec

148

SiGe

Silicon Germanium

sige

149

Ge₂

Germanium diatomic

ge2

150

C₂H⁺

Ethynyl cation

c2h+

151

ZnCH₂

Zinc methylene

znch2

152

CCH₂

vinylidene

153

H₂CC^-

vinylidene anion

h2cc-

154

HCCH^-

acetylene anion

c2h2-

155

Si₂H₂

disilyne

si2h2

156

CH₂BH

methyleneborane

ch2bh

157

C₂H₃^-

vinyl anion

c2h3-

158

Si₂H₄

Disilene

si2h4

159

CH₃BH₂

methylborane

ch3bh2

160

C₂H₅^-

Ethyl anion

c2h5-

161

C₂H₆⁺

ethane cation

c2h6+

162

GeH₃CH₃

methyl germane

geh3ch3

163

C₂H₇⁺

Ethane, protonated

c2h7+

164

LiN

Lithium Nitride

lin

165

LiP

Lithium monophosphide

lip

166

BeN

Beryllium mononitride

ben

167

BeN⁺

Beryllium mononitride cation

ben+

168

MgN

Magnesium Nitride

mgn

169

Boron monophosphide

170

AlP

Aluminum monophosphide

alp

171

GaN

Gallium mononitride

gan

172

GaP

Gallium monophosphide

gap

173

GaAs

Gallium arsenide

gaas

174

boron nitride

175

AlN

Aluminum nitride

aln

176

Carbon monophosphide

177

CP⁺

carbon monophosphide cation

cp+

178

SiP⁺

Silicon monophosphide cation

sip+

179

TiN

Titanium mononitride

tin

180

AsN

Arsenic mononitride

asn

181

AsP

Arsenic monophosphide

asp

182

SbN

Antimony nitride

sbn

183

HNC⁺

hydrogen isocyanide cation

hnc+

184

HCP⁺

Phosphaethyne cation

hcp+

185

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

186

LiNH₂

lithium amide

linh2

187

HBNH

Boranimine

hbnh

188

CNH₂

Aminomethylidyne radical

cnh2

189

H₂CN

Dihydrogen cyanide radical

h2cn

190

HCNH

methyleneazane

hcnh

191

H₂NN

Isodiazene

h2nn

192

N₂H₂

(Z)-Diazene

n2h2z

193

N₂H₂⁺

trans-diazene cation

n2h2+

194

CH₂NH⁺

Methanimine cation

ch2nh+

195

CHNH₂

aminomethylene

chnh2

196

CHNH₂⁺

Aminocarbene cation

chnh2+

197

BH₂NH₂

Boranamine

bh2nh2

198

N₂H₄⁺

hydrazine cation

n2h4+

199

CH₃NH₂⁺

methyl amine cation

ch3nh2+

200

SiH₃NH₂

Silane, amino

sih3nh2

201

N₂H₅⁺

protonated hydrazine

n2h5+

202

BH₃PH₃

borane phosphine

bh3ph3

203

CH₃NH₃

methyl ammonium radical

ch3nh3

204

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

205

N₂H₇⁺

ammonia ammonium dimer

n2h7+

206

LiO^-

lithium oxide anion

lio-

207

LiO⁺

lithium oxide cation

lio+

208

LiS

Lithium monosulfide

lis

209

LiS⁺

Lithium sulfide cation

lis+

210

Potassium monoxide

211

KO⁺

Potassium monoxide cation

ko+

212

NaS

Sodium sulfide

nas

213

LiSe

Lithium monoselenide

lise

214

CaO

Calcium monoxide

cao

215

CaS

Calcium sulfide

cas

216

ScO

Scandium monoxide

sco

217

GaO

Gallium monoxide

gao

218

GaS

Gallium monosulfide

gas

219

TiO

Titanium monoxide

tio

220

GeO⁺

Germanium monoxide cation

geo+

221

GeS

Germanium monosulfide

ges

222

SiSe

Silicon Monoselenide

sise

223

SiSe⁺

Silicon Monoselenide cation

sise+

224

GeSe

Germanium monoselenide

gese

225

NO^-

nitric oxide anion

no-

226

Mononitrogen monosulfide

227

NS^-

nitrogen sulfide anion

ns-

228

PS^-

phosphorus monosulfide anion

ps-

229

Vanadium monoxide

230

NSe

Nitrogen monoselenide

nse

231

AsS

Arsenic monosulfide

ass

232

PSe

Phosphorus monoselenide

pse

233

AsSe

Arsenic monoselenide

asse

234

O₂^--

dioxygen dianion

o2--

235

Sulfur monoxide

236

S₂

Sulfur diatomic

237

SeO

Selenium monoxide

seo

238

TeO

Tellurium monoxide

teo

239

Se₂

Selenium diatomic

se2

240

Te₂

Tellurium diatomic

te2

241

KOH

Potassium hydroxide

koh

242

CaOH

Calcium monohydroxide

caoh

243

COH

Hydroxymethylidyne

coh

244

COH⁺

Carbon Monoxide, protonated

coh+

245

NOH

Hydroxyimidogen

noh

246

NOH⁺

O-protonated nitric oxide

noh+

247

HNS

Sulfur imide

hns

248

HNS^-

Sulfur imide anion

hns-

249

HO₂⁺

Hydroperoxy cation

ho2+

250

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

251

SOH

Sulfur Hydroxide

soh

252

SOH⁺

Sulfur Monoxide, protonated

soh+

253

HS₂

Thiosulfeno radical

hs2

254

HOCH

hydroxycarbene

hoch

255

H₂CS^-

thioformaldehyde anion

h2cs-

256

H₂CS⁺

thioformaldehyde cation

h2cs+

257

H₂CSe

Selenoformaldehyde

h2cse

258

H₂NO

nitroxide

h2no

259

H₂O₂⁺

Hydrogen peroxide cation

h2o2+

260

H₂OO

water oxide

h2oo

261

HOSH

hydrogen thioperoxide

hosh

262

H₂S₂⁺

hydrogen disulfide cation

h2s2+

263

H₂Se₂

hydrogen diselenide

h2se2

264

CH₃O

Methoxy radical

ch3o

265

CH₃O⁺

Methoxy cation

ch3o+

266

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

267

NH₂OH⁺

Hydroxylamine cation

nh2oh+

268

NH₃O

Ammonia Oxide

nh3o

269

H₂POH

Phosphinous acid

h2poh

270

H₃PO

Phosphine oxide

h3po

271

NH₂SH

Thiohydroxylamine

nh2sh

272

NH₃S

sulfidoazane

nh3s

273

H₃O₂⁺

hydrogen peroxide, protonated

h3o2+

274

CH₃OH^-

Methyl alcohol anion

ch3oh-

275

CH₃OH⁺

Methyl alcohol cation

ch3oh+

276

CH₃SH⁺

Methanethiol cation

ch3sh+

277

SiH₃OH

silanol

sih3oh

278

NH₂OH₂⁺

protonated hydroxylamine

nh2oh2+

279

NH₃OH⁺

N-protonated hydroxylamine

nh3oh+

280

CH₃OH₂⁺

Methanol, protonated

ch3oh2+

281

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

282

H₅O₂⁺

Dihydroxonium ion

h5o2+

283

Potassium Fluoride

284

KCl

Potassium Chloride

kcl

285

KBr

Potassium Bromide

kbr

286

LiI

Lithium Iodide

lii

287

NaI

Sodium Iodide

nai

288

Potassium Iodide

289

CaF

Calcium monofluoride

caf

290

CaCl

calcium monochloride

cacl

291

TiCl

Titanium Monochloride

ticl

292

ZnF^-

Zinc monofluoride anion

znf-

293

ZnF⁺

Zinc monofluoride cation

znf+

294

CaBr

Calcium monobromide

cabr

295

AlCl

Aluminum monochloride

alcl

296

ScF

Scandium monofluoride

scf

297

BBr

Boron monobromide

bbr

298

GaF

Gallium monofluoride

gaf

299

GaF⁺

Gallium monofluoride cation

gaf+

300

AlBr

Aluminum monobromide

albr

301

GaCl

Gallium monochloride

gacl

302

GaCl⁺

Gallium monochloride cation

gacl+

303

AlI

Aluminum monoiodide

ali

304

GaBr

Gallium monobromide

gabr

305

CF^-

carbon monofluoride anion

cf-

306

CBr

Carbon monobromide

cbr

307

GeF

Germanium monofluoride

gef

308

GeF⁺

Germanium monofluoride cation

gef+

309

GeCl

Germanium monochloride

gecl

310

GeCl⁺

Germanium monochloride cation

gecl+

311

SiBr

Silicon monobromide

sibr

312

SiBr⁺

Silicon monobromide cation

sibr+

313

nitrogen fluoride

314

NCl

nitrogen monochloride

ncl

315

phosphorus monofluoride

316

PCl

phosphorus chloride

pcl

317

AsF

Arsenic monofluoride

asf

318

NBr

nitrogen monobromide

nbr

319

AsCl

Arsenic monochloride

ascl

320

PBr

Phosphorus monobromide

pbr

321

SbF

Antimony monofluoride

sbf

322

SbCl

Antimony monochloride

sbcl

323

ClO⁺

chlorine monoxide cation

clo+

324

SF⁺

sulfur monofluoride cation

sf+

325

SCl⁺

sulfur monochloride cation

scl+

326

BrO^-

Bromine monoxide anion

bro-

327

BrO⁺

Bromine monoxide cation

bro+

328

SeF

Selenium monofluoride

sef

329

SBr

Sulfur monobromide radical

sbr

330

SBr⁺

Sulfur monobromide cation

sbr+

331

SeCl

Selenium monochloride

secl

332

Iodine monoxide

333

SeBr

Selenium monobromide

sebr

334

ClF^-

clorine monofluoride anion

clf-

335

Iodine monofluoride

336

ICl

Iodine monochloride

icl

337

IBr

Iodine monobromide

ibr

338

I₂

Iodine diatomic

339

I₂⁺

Iodine diatomic cation

i2+

340

HCF

Fluoromethylene

hcf

341

HCCl

Chloromethylene

hccl

342

HSiF

fluorosilylene

hsif

343

HSiCl

Chlorosilylene

hsicl

344

HSiBr

monobromosilylene

hsibr

345

CHBr

bromomethylene

chbr

346

HOCl⁺

hypochlorous acid cation

hocl+

347

HOBr⁺

Hypobromous acid cation

hobr+

348

HOI

Hypoiodous acid

hoi

349

F₂H⁺

Fluorine, protonated

f2h+

350

FHF

Hydrogen difluoride

fhf

351

FHF^-

Hydrogen difluoride anion

fhf-

352

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

353

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

354

Cl₂H⁺

Chlorine, protonated

cl2h+

355

CH₂Br

bromomethyl radical

ch2br

356

CH₂F⁺

fluoromethyl cation

ch2f+

357

CH₂Cl⁺

chloromethyl cation

ch2cl+

358

CH₂Cl

chloromethyl radical

ch2cl

359

H₂F₂

Hydrogen fluoride dimer

h2f2

360

CH₃F⁺

methyl fluoride cation

ch3f+

361

CD₃F

methylfluoride-d3

cd3f

362

CD₃Cl

methyl chloride d3

cd3cl

363

CH₃Cl⁺

Methyl chloride cation

ch3cl+

364

GeH₃F

monofluorogermane

geh3f

365

GeH₃Cl

monochlorogermane

geh3cl

366

SiH₃Br

bromosilane

sih3br

367

CH₃I

methyl iodide

ch3i

368

SiH₃I

Silyl Iodide

sih3i

369

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

370

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

371

NH₄Cl

Ammonium chloride

nh4cl

372

LiNe⁺

Lithium Neon cation

line+

373

Ne₂

Neon diatomic

ne2

374

Ne₂⁺

Neon diatomic cation

ne2+

375

Ar₂

Argon diatomic

ar2

376

Ar₂⁺

Argon diatomic cation

ar2+

377

Li₃

Lithium trimer

li3

378

Li₃⁺

Lithium trimer cation

li3+

379

SiC₂

Silicon dicarbide

sic2

380

C₃H₃

cyclopropenyl radical

cpr

381

C₃H₄

cyclopropene

cprop

382

C₃H₅

Allyl radical

allyl

383

C₃H₅⁺

Allyl cation

allyl+

384

CH₃CHCH

1-propenyl radical

ch3chch

385

C₃H₇⁺

cyclopropane, protonated

c3h7+

386

CH₃CHCH₃

Isopropyl radical

isopropyl

387

CH₃CHCH₃⁺

Isopropyl cation

prop2yl+

388

Si₃H₈

trisilane

si3h8

389

LiCN

lithium cyanide

licn

390

NaCN

Sodium Cyanide

nacn

391

KCN

Potassium cyanide

kcn

392

CuCN

Copper cyanide

cucn

393

ZnCN

Zinc monocyanide

zncn

394

ZnNC

Zinc isocyanide

znnc

395

AlCN

Aluminum monocyanide

alcn

396

AlNC

Aluminum isocyanide

alnc

397

CN₂

3H-Diazirin-3-ylidene

cn2

398

CNN

Diazocarbene

cnn

399

NCN

Cyanoimidogen

ncn

400

N₃⁺

azide cation

n3+

401

HCCN

cyanomethylene

hccn

402

HCNN

diazomethyl radical

hcnn

403

HN₃⁺

Hydrazoic acid cation

hn3+

404

HNNNH⁺

1,2-Triazadienium

n2h3+

405

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

406

CH₃CN⁺

Acetonitrile cation

ch3cn+

407

CHNCH₂

2H-Azirine

c157164

408

CHNHCH

1H-Azirine

chnhch

409

H₂CCNH

Ethenimine

ch2cnh

410

H₂CNCH

methyleneaminomethylene

ch2nch

411

HCCNH₂

Ethynamine

hccnh2

412

HCNCH₂⁺

2H-Azirine cation

hcnch2+

413

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

414

NCNH₃⁺

Cyanamide, protonated

ncnh3+

415

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

416

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

417

CH₂CHNH

vinylazine

ch2chnh

418

CH₃CHN

methylmethaniminyl radical

ch3chn

419

NH₂BHNH₂

diaminoborane

nh2bhnh2

420

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

421

C₂H₆N⁺

aziridine, protonated

c2h6n+

422

NH₂CH₂NH₂

diaminomethane

nh2ch2nh2

423

CH₃PHCH₃

dimethylphosphine

ch3phch3

424

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

425

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

426

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

427

Li₂O⁺

dilithium oxide cation

li2o+

428

Li₂S

dilithium sulfide

li2s

429

Na₂S

Sodium sulfide

na2s

430

LiO₂

Lithium dioxide

lio2

431

NaO₂

Sodium superoxide

nao2

432

CCO

Dicarbon monoxide

cco

433

BO₂⁺

Boron dioxide cation

bo2+

434

N₂O^-

Nitrous oxide anion

n2o-

435

NNS

Nitrogen sulfide

nns

436

PPO

Phosphorus oxide phosphide

ppo

437

CS₂^-

Carbon disulfide anion

cs2-

438

SiS₂

Silicon disulfide

sis2

439

SCSe

Carbon sulfide selenide

scse

440

GeS₂

Germanium disulfide

ges2

441

CSe₂

Carbon diselenide

cse2

442

SCTe

Carbon sulfide Telluride

scte

443

NSO

sulfinyl amidogen

NSO

444

SNO

Nitrogen oxide sulfide

sno

445

AsO₂

Aresenic dioxide

aso2

446

S₃^-

Sulfur trimer anion

s3-

447

S₃⁺

Sulfur trimer cation

s3+

448

SeO₂⁺

Selenium dioxide cation

seo2+

449

TeO₂

Tellurium Dioxide

teo2

450

CS₂H⁺

Carbon disulfide, protonated

cs2h+

451

HNCS

Isothiocyanic acid

hncs

452

HSCN

thiocyanic acid

hscn

453

HNNO

nitrosoazane

hnno

454

HNNO⁺

Nitrous oxide, N-protonated

hnno+

455

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

456

HCOO

formate neutral radical

hcoo

457

O₃H⁺

protonated ozone

o3h+

458

SO₂H⁺

protonated sulfur dioxide

so2h+

459

CH₂CS

Thioketene

ch2cs

460

Be(OH)₂

Beryllium hydroxide

beo2h2

461

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

462

NH₂NO

Nitrosamide

nh2no

463

H₂COO

Dioxymethyl radical

h2coo

464

H₂COO⁺

dioxymethyl cation

h2coo+

465

H₂O₃

Hydrogen trioxide

h2o3

466

HSSSH

trisulfane

hsssh

467

NaOCH₃

Sodium methoxide

naoch3

468

CH₂BOH

hydroxy(methylene)borane

ch2boh

469

BH₃CO

Borane carbonyl

bh3co

470

CH₃BO

Borane, methyloxo-

ch3bo

471

CH₂CHO

Vinyloxy radical

ch2cho

472

CH₂COH⁺

ketene, protonated

ch2coh+

473

CH₃CO^-

Acetyl anion

ch3co-

474

CH₂NOH

formaldoxime

ch2noh

475

CH₃NO

nitrosomethane

ch3no

476

CNOH₃

1,2-oxaziridine

cnoh3

477

HOCHNH

hydroxymethylimine

hochnh

478

CHSNH₂

thioformamide

chsnh2

479

NHCHSH

Methanimidothioic acid

nhchsh

480

CH₂OOH

CH2OOH radical

ch2ooh

481

C₂H₄O⁺

ethylene oxide cation

c2h4o+

482

CH₃CHO⁺

acetaldehyde cation

ch3cho+

483

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

h2coch2+

484

CH₂CHSH

Ethenethiol

ch2chsh

485

H₂CONH₂⁺

protonated formamide

h2conh2+

486

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

487

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

488

CH₂(OH)₂

methanediol

ch2o2h2

489

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

490

HSCH₂SH

Methanedithiol

ch4s2

491

C₂H₄OH⁺

ethylene oxide, protonated

c2h4oh+

492

CH₂CH₂OH

2-hydroxy ethyl radical

ch2ch2oh

493

CH₃CH₂O

Ethoxy radical

ethoxy

494

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

495

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

496

CH₃OCH₂

methoxymethyl radical

ch3och2

497

NH₂CH₂OH

aminomethanol

nh2ch2oh

498

CH₃SCH₃⁺

dimethyl sulfide cation

mesme+

499

CH₃SeCH₃

dimethylselenide

dmse

500

CuF₂

Copper difluoride

cuf2

501

CNF

iso cyanogen fluoride

cnf

502

ICN

Cyanogen iodide

icn

503

FBO

Boron monofluoride monoxide

fbo

504

BeF₂

Beryllium fluoride

bef2

505

MgF₂

Magnesium fluoride

mgf2

506

BeCl₂

Beryllium chloride

becl2

507

CaCl₂

Calcium Chloride

cacl2

508

BeBr₂

Beryllium bromide

bebr2

509

CaBr₂

Calcium dibromide

cabr2

510

CaF₂

Calcium difluoride

caf2

511

FCO

Carbonyl fluoride

fco

512

FCO⁺

Carbonyl fluoride cation

fco+

513

ClCO

carbonyl monochloride

clco

514

BF₂

Boron difluoride radical

bf2

515

FNS

Thionitrosyl fluoride

fns

516

FSN

Thiazyl fluoride

fsn

517

OPCl

Phosphorus oxychloride

opcl

518

BrNO

Nitrosyl bromide

brno

519

INO

Nitrosyl iodide

ino

520

CF₂

Difluoromethylene

cf2

521

CFCl

chlorofluoromethylene

cfcl

522

SiF₂

Silicon difluoride

sif2

523

SiF₂⁺

Silicon difluoride cation

sif2+

524

GeF₂

Germanium difluoride

gef2

525

GeCl₂

Germanium dichloride

gecl2

526

CBr₂

dibromomethylene

cbr2

527

FOO⁺

Fluorine dioxide cation

foo+

528

OClO^-

Chlorine dioxide anion

oclo-

529

ClSO

Sulfur chloride oxide

clso

530

BrOO

Bromine dioxide

broo

531

OBrO

Bromine dioxide radical

obro

532

PF₂

Phosphorus difluoride

pf2

533

PF₂⁺

Phosphorus difluoride cation

pf2+

534

FClO

chlorosyl fluoride

fclo

535

ClOF

Chlorine hypofluorite

clof

536

SF₂^-

sulfur difluoride anion

sf2-

537

SeF₂

Selenium difluoride

sef2

538

BrOCl

Bromine hypochlorite

brocl

539

SeCl₂

Selenium Dichloride

secl2

540

SBr₂

Sulfur dibromide

sbr2

541

SeBr₂

Selenium dibromide

sebr2

542

BrOBr

Bromine oxide

brobr

543

F₃^-

trifluoride anion

f3-

544

Cl₃^-

trichloride anion

cl3-

545

Br₃^-

tribromide anion

br3-

546

I₃^-

triiodide

i3-

547

SFCl

Sulfur chloride fluoride

sfcl

548

HCCF⁺

fluoroacetylene cation

hccf+

549

HCCCl

Chloroacetylene

hcccl

550

HCCBr

bromoacetylene

hccbr

551

HFCO⁺

formyl fluoride cation

hfco+

552

CHCl₂

dichloromethyl radical

chcl2

553

CHF₂

difluoromethyl radical

chf2

554

CHF₂⁺

difluoromethyl cation

chf2+

555

CHFCl

Chlorofluoromethyl radical

chfcl

556

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

557

CHCl₂⁺

dichloromethyl cation

chcl2+

558

CHBr₂

dibromomethyl radical

chbr2

559

HOClO

Chlorous acid

hoclo

560

NHF₂

difluoramine

nhf2

561

NHCl₂

dichloroamine

nhcl2

562

SiH₂F₂

difluorosilane

sih2f2

563

CH₂BrF

Methane, bromofluoro-

ch2fbr

564

CH₂BrCl

Methane, bromochloro-

ch2clbr

565

CH₂FI

fluoroiodomethane

ch2fi

566

CH₂ClI

chloroiodomethane

ch2cli

567

CH₂BrI

bromoiodomethane

ch2bri

568

CH₂I₂

Diiodomethane

ch2i2

569

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

570

CH₂CHF⁺

fluoroethene cation

ch2chf+

571

C₂H₃I

Vinyl iodide

c2h3i

572

CH₂FOH

fluoromethanol

ch2foh

573

CH₃OCl

methyl hypochlorite

ch3ocl

574

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

575

CHClCH₃

1-chloroethyl radical

chclch3

576

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

577

C₂H₅I

Ethyl iodide

c2h5i

578

KrF₂

Krypton difluoride

krf2

579

XeF₂

Xenon difluoride

xef2

580

B₄H₁₀

Tetraborane(10)

b4h10

581

C₄H₄

cyclobutadiene

cbd

582

C₄H₄

Tetrahedrane

c4h4

583

CHCCH₂CH₃

1-Butyne

c107006

584

CH₃CHCHCH₂

methylallyl radical

c4h7

585

C₄H₈

methylcyclopropane

mcp

586

B(CH₃)₃

trimethylborane

bme3

587

Al(CH₃)₃

trimethyl aluminum

tma

588

SiH(CH₃)₃

trimethylsilane

trimsi

589

Li₃N

trilithium nitride

li3n

590

As₄

Arsenic tetramer

as4

591

H₂CNCN

cyanamide, methylene

ch2ncn

592

HNCCNH

Ethenediimine

hnccnh

593

CH₃N₃

methyl azide

ch3n3

594

NH₂CCNH₂

Diaminoacetylene

daa

595

NH₂CH₂CN

Aminoacetonitrile

aan

596

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

597

C₂H₅CN

ethyl cyanide

c2h5cn

598

CH₅N₃

Guanidine

guanidine

599

C₄H₆

Bicyclo[1.1.0]butane

c157335

600

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

601

H₂NCHCHNH₂

diaminoethylene

dae

602

CH₆N₃⁺

guanidinium

ch6n3+

603

CH₇N₃

triaminomethane

tam

604

C₃H₇N

Azetidine

azet

605

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

606

P(CH₃)₃

trimethylphosphine

tmp

607

N(SiH₃)₃

trisilylamine

tsa

608

(CH₃)₃NH⁺

protonated trimethyl amine

ptma

609

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

610

Li₂O₂

dilithium dioxide

li2o2

611

Na₂O₂

disodium dioxide

na2o2

612

K₂O₂

dipotassium dioxide

k2o2

613

C₃O

Tricarbon monoxide

c3o

614

S₂N₂

Disulfur dinitride

s2n2

615

CO₃

Carbon trioxide

co3

616

CS₃^--

Carbonotrithioate

cs3--

617

NO₃

Nitrogen trioxide

no3

618

NO₃^-

nitrate anion

no3-

619

SO₃^--

Sulfate dianion

so3--

620

SeO₃

selenium trioxide

seo3

621

S₄

Sulfur tetramer

622

TeO₃

Tellurium trioxide

teo3

623

HSO₃

Hydroxysulfonyl radical

hso3

624

NH₂NO₂

nitramide

nh2no2

625

C₂H₂CO

cyclopropenone

c2h2co

626

C₃H₂O

Propadienal

c3h2o

627

HCCCHO

2-propynal

hcccho

628

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

629

H₂CO₃

Carbonic acid

h2co3

630

H₂CS₃

thiocarbonic acid

h2cs3

631

H₂NO₃⁺

Nitric Acid, Protonated

h2no3+

632

H₂SO₃

Sulfurous acid

h2so3

633

C₂H₃NO

Nitrosoethylene

c2h3no

634

CH₃NCO

methylisocyante

ch3nco

635

HOCH₂CN

cyanomethanol

hoch2cn

636

NH₂COOH

Carbamic acid

nh2cooh

637

H₃AlO₃

Aluminum hydroxide

h3alo3

638

H₃CO₃⁺

carbonic acid, protonated

h3co3+

639

NH₂CONH₂⁺

Urea cation

urea+

640

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

641

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

642

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

643

CH₃COCH₂

Acetonyl radical

ch3coch2

644

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

645

CH₃C(OH)=NH

Ethaninidic acid

eia

646

HCONHCH₃

N-methylformamide

nmfa

647

CH₃CSNH₂

Ethanethioamide

ch3csnh2

648

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

649

H₂NCOHNH₂⁺

urea, protonated

ureah+

650

C₂H₅OO

ethylperoxy radical

c2h5oo

651

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

dmdiaze

652

C₃H₅OH

Cyclopropanol

cproh

653

C₃H₆O

2-Propen-1-ol

c107186

654

C₃H₆O

Acetone enol

enol

655

C₃H₆O

Oxetane

oxetane

656

CH₃COCH₃^-

acetone anion

ch3coch3-

657

CH₃CSCH₃

Thioacetone

ch3csch3

658

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

659

HOCH₂CH₂NH₂

monoethanolamine

mea

660

Li₂F₂

Lithium fluoride dimer

li2f2

661

Na₂F₂

Sodium Fluoride Dimer

na2f2

662

FNO₂

Nitryl fluoride

fno2

663

FONO

Nitrosyl hypofluorite

fono

664

ClONO

chlorine nitrite

clono

665

BrONO

Bromine nitrite

brono

666

CF₂O⁺

Carbonic difluoride cation

f2co+

667

Cl₂CS

Thiophosgene

cl2cs

668

BClF₂

Chlorodifluoroborane

bclf2

669

ScF₃

Scandium trifluoride

ScF3

670

BCl₃⁺

Boron Trichloride cation

bcl3+

671

GaF₃

Gallium trifluoride

gaf3

672

GaCl₃

Gallium trichloride

gacl3

673

BBr₃

Boron tribromide

bbr3

674

AlBr₃

Aluminum Bromide

albr3

675

ClO₃

Chlorine trioxide

clo3

676

BrO₃^-

Bromate anion

bro3-

677

CF₂Cl

difluorochloromethyl radical

cf2cl

678

SiF₃

Silicon trifluoride radical

sif3

679

SiF₃⁺

Silicon trifluoride cation

sif3+

680

CFCl₂

dichlorofluoromethyl radical

cfcl2

681

CBr₃

tribromomethyl radical

cbr3

682

FOOF

Perfluoroperoxide

foof

683

ClO₂F

Chloryl fluoride

clo2f

684

F₂SO

Thionyl Fluoride

f2so

685

ClOOCl

Dichlorine dioxide

cloocl

686

SSCl₂

Thiothionyl chloride

sscl2

687

SbF₃

Antimony Trifluoride

sbf3

688

AsCl₃

Arsenous trichloride

ascl3

689

SbCl₃

Antimony Trichloride

sbcl3

690

NBr₃

Nitrogen Tribromide

nbr3

691

PBr₃

Phosphorus tribromide

pbr3

692

AsBr₃

Arsenic tribromide

asbr3

693

NI₃

Nitrogen triiodide

ni3

694

PI₃

Phosphorus triiodide

pi3

695

SF₃

Sulfur trifluoride

sf3

696

ClF₃

Chlorine trifluoride

clf3

697

IF₃

iodone trifluoride

if3

698

HClO₃

Chloric Acid

hclo3

699

SiHF₃

trifluorosilane

sihf3

700

CDCl₃

trichloromethane-d

cdcl3

701

CHBrF₂

Methane, bromodifluoro-

chbrf2

702

CHFClBr

fluorochlorobromomethane

chfclbr

703

CHF₂I

difluoroiodomethane

chf2i

704

CHBr₂F

dibromofluoromethane

chbr2f

705

CHFClI

fluorochloroiodomethane

chfcli

706

CHCl₂I

dichloroiodomethane

chcl2i

707

CHI₃

Iodoform

chi3

708

NF₃H⁺

protonated nitrogen trifluoride

nf3h+

709

AsF₃H⁺

Arsenic trifluoride, protonated

asf3h+

710

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

711

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

712

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

713

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

714

CHBrCHBr

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

chbrchbre

715

CHBrCHBr

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

chbrchbrz

716

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

717

CH₂ClCHO

chloroacetaldehyde

ch2clcho

718

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

719

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

720

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

ch2brch2br

721

CH₂CFCH₃

2-fluoropropene

2fpro

722

CH₂CHCH₂F

Allyl Fluoride

allylf

723

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

724

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

725

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

726

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

727

CH₂FCH₂CH₃

1-Fluoropropane

prf1

728

CH₃CHFCH₃

2-Fluoropropane

prf2

729

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

730

CH₃CH₂CH₂Br

n-propyl bromide

prbr

731

CH₃CHBrCH₃

i-propyl bromide

iprbr

732

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

733

B₅H₉

pentaborane9

b5h9

734

C₅H₄

pentatetraene

ptrene

735

C₅H₅

cyclopentadienyl radical

c5h5

736

C₅H₆

Propellane

propellane

737

C₅H₇

1,3-pentadienyl radical

pdyl

738

C₅H₇

cyclopentenyl radical

cpyl

739

C₅H₈

1-pentyne

a1pentyne

740

C₅H₈

Bicyclo[1.1.1]pentane

bcp

741

C₅H₈

Ethenylcyclopropane

c693867

742

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

743

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

744

CH₂N₄

1H-Tetrazole

1htz

745

C₃H₃N₂

imidazolyl radical

746

C₃H₃N₂^-

imidizolyl anion

im-

747

C₂H₃N₃

1H-1,2,4-Triazole

c288880

748

C₄H₄N

pyrrolide radical

c4h4n

749

C₄H₄N^-

pyrrolide anion

c4h4n-

750

C₃H₄N₂

2H-Imidazole

imid2h

751

C₄H₅N

2H-pyrrole

pyrrole2

752

C₄H₅N

3H-pyrrole

pyrrole3

753

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

754

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

755

C₄H₆N⁺

pyrrole, beta-protonated

bppyr

756

C₄H₆N⁺

pyrrole, protonated

ppyr

757

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

758

CH₃CH₂CH₂CN

Butanenitrile

c109740

759

NH(C₂H₅)₂

diethylamine

dea

760

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

761

B₂O₃

diboron trioxide

b2o3

762

MgCO₃

Magnesium Carbonate

mgco3

763

BeCO₃

Beryllium Carbonate

beco3

764

CaCO₃

Calcium Carbonate

caco3

765

ONONO

Nitrosyl nitrite

onono

766

HOONO₂

peroxy nitric acid

hoono2

767

HSO₄^-

bisulfate anion

hso4-

768

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

769

C₃H₂O₂

Propiolic acid

c3h2o2

770

CHOCOOH

oxo acetic acid

oaa

771

CHOOCHO

diformyl ether

choocho

772

H₂SeO₄

Selenic acid

h2seo4

773

C₃H₃NO

Oxazole

oxazole

774

C₃H₃NS

Thiazole

thiazole

775

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

776

H₃PO₄

Phosphoric Acid

h3po4

777

C₄H₄O⁺

Furan cation

furan+

778

CH₃COCCH

3-butyn-2-one

c1423605

779

C₄H₄Se

selenophene

c4h4se

780

C₃H₄O₂

Methyl glyoxal

megly

781

HOCHCCHOH

allenediol

aldiol

782

C₂H₄O₃

1,2,3-trioxolane

c2h4o3

783

C₂H₄O₃

trioxolane124

triox

784

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

785

CH₃CH₂COOH

Propanoic Acid

propanoic

786

HCOOC₂H₅

Ethyl formate

faee

787

C₄H₈O

Furan, tetrahydro-

thf

788

C₄H₁₀O

1-Butanol

butanol1

789

C₄H₁₀O

Methyl propyl ether

meopr

790

C₄H₁₀O⁺

1-Butanol cation

butanol1+

791

C₄H₉SH

1-Butanethiol

bush

792

ClONO₂

Chlorine nitrate

clono2

793

BrONO₂

Bromine nitrate

brono2

794

SO₂F₂

Sulfuryl fluoride

so2f2

795

TiF₄

Titanium tetrafluoride

tif4

796

GeF₄

Germanium tetrafluoride

gef4

797

CCl₄⁺

Carbon tetrachloride cation

ccl4+

798

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

799

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

800

CF₃I

trifluoroiodomethane

cf3i

801

CBrCl₃

Methane, bromotrichloro-

cbrcl3

802

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

803

GeCl₄

Germanium Tetrachloride

gecl4

804

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

805

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

806

CCl₃I

trichloroiodomethane

ccl3i

807

CFBr₃

fluorotribromomethane

cfbr3

808

CFClBrI

fluorochlorobromoiodomethane

cfclbri

809

CBr₃Cl

tribromochloromethane

cbr3cl

810

CF₂I₂

difluorodiiodomethane

cf2i2

811

CCl₂I₂

dichlorodiiodomethane

ccl2i2

812

SiBr₄

Silicon tetrabromide

sibr4

813

CBr₃I

tribromoiododmethane

cbr3i

814

GeBr₄

Germanium tetrabromide

gebr4

815

CI₄

tetraiodomethane

ci4

816

SiI₄

silicon tetraiodide

sii4

817

ClOF₃

Chlorine trifluoride oxide

clof3

818

SeF₄

Selenium tetrafluoride

sef4

819

SCl₄

Sulfur tetrachloride

scl4

820

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

821

HClO₄

perchloric acid

hclo4

822

CF₃OH

trifluoromethanol

cf3oh

823

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

824

CHClCCHCl

1,3-dichloroallene

chclcchcl

825

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

826

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

827

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

828

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

829

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

830

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

831

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

832

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

833

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

834

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

835

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

836

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

837

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

838

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

839

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

840

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

841

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

842

C₄H₉F

1-fluorobutane

butaf1

843

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

844

XeF₄

Xenon tetrafluoride

xef4

845

C₂H₂N₂O

Furazan

furazan

846

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

847

NH₃BF₃

Amminetrifluoroboron

nh3bf3

848

C₆H₂

hexatriyne

c6h2

849

C₆H₅^-

phenyl anion

phenyl-

850

C₆H₆

Prismane

prismane

851

C₆H₆

1,2,4,5-Hexatetraene

ht1245

852

C₆H₆

2,4-Hexadiyne

hexadiyne

853

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

854

C₆H₆

Benzvalene

855

C₆H₆

Dewar Benzene

dewar

856

C₆H₆

Hexa-1,5-diene-3-yne

hdy153

857

C₆H₆

Trimethylenecycopropane

tmcp

858

C₆H₆⁺

Benzene cation

c6h6+

859

C₆H₇⁺

benzene, protonated

c6h7+

860

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

861

C₆H₁₀

1,5-Hexadiene

c592427

862

C₆H₁₂

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

dmcb12t

863

C₆H₁₂

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

dmcb13t

864

C₆H₁₂

(E)-2-Hexene

e2hexene

865

C₆H₁₂

(E)-hex-3-ene

e3hexene

866

C₆H₁₂

(Z)-hex-2-ene

z2hexene

867

C₆H₁₂

(Z)-hex-3-ene

z3hexene

868

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

869

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

870

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

871

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

872

C₆H₁₄

Pentane, 2-methyl-

penta2

873

N₃P₃

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

n3p3

874

C₄H₂N₂

Fumaronitrile

c4h2n2

875

C₅H₅N

E-2,4-pentadienenitrile

bdcn

876

C₅H₆N⁺

Pyridinium

c5h6n

877

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

878

C₄H₁₂N₂

1,2-Butanediamine

c4426486

879

Li₂CO₃

Lithium Carbonate

li2co3

880

Na₂CO₃

Sodium Carbonate

na2co3

881

MgSO₄

Magnesium Sulfate

mgso4

882

C₃H₂O₃

vinylene carbonate

vica

883

C₂H₂O₄

Oxalic Acid

oxalic

884

C₄H₄O₂

2(5H)-Furanone

furanone

885

C₂H₄N₂S₂

Ethanedithioamide

c79403

886

C₂H₄CO₃

Ethylene carbonate

etco3

887

C₂H₄O₄

Formic acid dimer

fadimer

888

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

889

C₅H₆O

2H-Pyran

pyran2

890

C₅H₆O

2-methylfuran

furan2m

891

C₅H₆O

3-Methylfuran

furan3m

892

C₅H₆O

Pentadienal

pdal

893

C₄H₆O₂

γ–Butyrolactone

c96480

894

C₄H₆O₂

Crotonic Acid

crot

895

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

896

C₄H₇NO

Ethoxyacetonitrile

etoaccn

897

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

898

C₃H₇ONO

Propyl nitrite

prono

899

C₅H₈O

Cyclopentanone

c120923

900

C₅H₈O

Methyl cyclopropyl ketone

c765435

901

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

902

C₄H₈O₂

Ethyl acetate

c141786

903

C₅H₁₀O

2-methylbutyraldehyde

2meba

904

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

905

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

906

C₅H₁₂O

2-Pentanol

peol2

907

C₅H₁₂O

3-Pentanol

pentan3ol

908

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

909

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

910

C₄F₂

difluorobutadiyne

c4f2

911

ClCOClCO

Oxalyl chloride

oxcl

912

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

913

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

914

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

915

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

916

CFClCClF

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

cfclcclf

917

CFClCFCl

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

cfclcfcl

918

C₂FCl₃

fluorotrichloroethene

c2fcl3

919

C₂Br₄

tetrabromoethene

c2br4

920

SiF₅^-

silicon pentafluoride anion

sif5-

921

SOF₄

Sulfur tetrafluoride oxide

sof4

922

SF₅

Sulfur pentafluoride

sf5

923

SF₅⁺

pentafluoro sulfur cation

sf5+

924

SbCl₅

Antimony pentachloride

sbcl5

925

IF₅

pentafluoroiodine

if5

926

CF₃CHO

trifluoroacetaldehyde

cf3cho

927

CCl₃CHO

trichloroacetaldehyde

ccl3cho

928

CHFClCHClF

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

chfclchclf

929

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

930

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

931

CHFClCHFCl

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

chfclchfcl

932

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

933

CHCl₂CHCl₂

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

chcl2chcl2

934

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

935

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

936

CF₃COOH

trifluoroacetic acid

cf3cooh

937

C₄H₃ClO

Furan, 2-chloro

fur2cl

938

C₄H₃ClO

Furan,3-chloro

fur3cl

939

C₄H₈Cl₂

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

c2211678

940

C₄H₈O₂

Butanoic acid

bua

941

C₇H₇

cycloheptatrienyl radical

c7h7

942

C₇H₇⁺

cycloheptatrienyl cation

c7h7+

943

C₇H₈

cycloheptatriene

cht

944

C₇H₈

Quadricyclane

qucy

945

C₇H₁₄

cycloheptane

c7h14

946

C₇H₁₆

2-methylhexane

2mhex

947

C₇H₁₆

3-methylhexane

hex3m

948

CH(CN)₃

tricyanomethane

mecn3

949

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

950

C₆H₇N

2-Methylpyridine

951

C₆H₁₃N

2-Methylpiperidine

pip2m

952

C₆H₁₃N

cyclohexanamine

cham

953

C₆H₁₅N

triethylamine

tea

954

C₄H₂O₃

Maleic Anhydride

malan

955

C₆H₅O

phenoxy radical

phenoxy

956

C₆H₆O

2,4-Cyclohexadienone

c24599573

957

C₆H₆O

2,5-Cyclohexadienone

c5664335

958

C₆H₅SH

Benzenethiol

phsh

959

HO₂CCHNH₂CH₂OH

Serine

serine

960

C₅H₈O₂

Acetylacetone

acac

961

C₄H₈O₂S

Sulfolane

sulfolane

962

C₇H₁₀

Norbornene

norbornene

963

CH(C₂H₃)₃

trivinyl methane

tvm

964

C₆H₁₂O

hexanal

c6h12o

965

C₆H₁₂O

Oxepane

oxepane

966

C₃H₇OC₃H₇

di-n-propyl ether

propr

967

F₂CCCF₂

tetrafluoroallene

pfa

968

CF₃COO^-

trifluoro acetate anion

cf3coo-

969

CF₃COF

trifluoroacetyl fluoride

cf3cof

970

CF₃COCl

trifluoroacetyl chloride

cf3cocl

971

PF₆

Hexafluorophosphate neutral

pf6

972

PF₆^-

Hexafluorophosphate ion

pf6-

973

SeF₆

Selenium hexafluoride

sef6

974

SF₅Cl

sulfur chloropentafluoride

sf5cl

975

CF₃CHF₂

pentafluoroethane

cf3chf2

976

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

977

CF₃CHCl₂

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

cf3chcl2

978

CHCl₂CClF₂

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

chcl2cclf2

979

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

980

C₈H₆

Calicene

calicene

981

C₈H₆

benzocyclobutadiene

bcbd

982

C₈H₆

Pentalene

pentalene

983

C₆H₅CHCH₂

Styrene

styrene

984

C₆H₅CH₂CH₃

Ethylbenzene

etbz

985

CH₃C₆H₄CH₃

meta-xylene

mxylene

986

CH₃C₆H₄CH₃

paraxylene

pxylene

987

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

988

C₈H₁₆

cyclooctane

cyclooct

989

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

990

C₈H₁₈

Octane

c8h18

991

C₄O₄^--

squarate dianion

c4o4--

992

S₄N₄

Tetrasulfur tetranitride

s4n4

993

C₄H₄N₂O₂

Uracil

uracil

994

C₆H₅CHO

benzaldehyde

benzal

995

C₆H₅OCH₃

Anisole

anisole

996

C₅H₉NO₂

Proline

proline

997

C₆H₁₂O₂

Methyl pivalate

c598981

998

C₆H₁₂O₂

Hexanoic acid

hexa

999

C₄F₄

tetrafluorcyclobutadiene

c4f4

1000

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

1001

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

1002

CF₂ClCF₂Cl

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

cf2clcf2cl

1003

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

1004

CF₂ClCFCl₂

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

cf2clcfcl2

1005

CF₃CCl₃

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

cf3ccl3

1006

C₂Cl₆

hexachloroethane

c2cl6

1007

IF₇

Iodine heptafluoride

if7

1008

C₆H₄F₂

metadifluorobenzene

mdfb

1009

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

1010

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

1011

C₆H₄Cl₂

1,4-dichlorobenzene

dcb14

1012

C₆H₅NO

nitrosobenzene

bzno

1013

C₉H₈

Indene

indene

1014

C₉H₈

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

snt

1015

C₉H₁₂

n-propyl benzene

prbz

1016

C₉H₂₀

Nonane

nonane

1017

C(CN)₄

tetracyanomethane

c5n4

1018

C₅H₄N₄

purine

1019

C₈H₇N

Indole

indole

1020

C₃H₃N₃O₃

cyanuric acid

cyanuric

1021

C₆H₅COOH

benzoic acid

benzo

1022

CH₃COC₆H₅

acetophenone

acph

1023

C₃Cl₃N₃

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

c3cl3n3

1024

C₃F₆

hexafluoropropene

c3f6

1025

C₆H₃F₃

Benzene trifluoride 123

bzf3a

1026

C₈H₁₈O

1-Octanol

octanol

1027

C₁₀H₈

Azulene

azu

1028

C₁₀H₁₀

bullvalene

bullv

1029

C₁₀H₁₆

adamantane

1030

C₆N₄

Tetracyanoethylene

tcne

1031

C₆N₄^-

tetracyanoethylene anion

tcne-

1032

C₁₀H₂₂

Decane

decane

1033

C₄F₆

perfluorobutadiene

c4f6

1034

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

1035

C₃F₈

perfluoropropane

c3f8

1036

Fe(CO)₅

Iron pentacarbonyl

ipc

1037

Fe(C₅H₅)₂

ferrocene

fecp2

1038

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1039

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

1040

C₁₂H₈

Acenaphthylene

acenaph

1041

C₁₂H₈

biphenylene

biph

1042

C₁₂H₁₀

biphenyl

1043

C₁₂H₁₀

Heptalene

heptalene

1044

C₆H₁₂O₆

Inositol

inositol

1045

C₆F₆

hexafluorobenzene

c6f6

1046

S₂F₁₀

disulphur decafluoride

s2f10

1047

C₁₃H₁₀

Fluorene

fluorene

1048

C₁₄H₁₀

Anthracene

anth

1049

C₁₄H₁₀

Phenanthrene

phenanthrene

1050

C₁₄H₁₄

Bibenzyl

bibenzyl

1051

C₁₂H₁₀N₂

azobenzene

1052

C₆H₅COC₆H₅

benzophenone

1053

C₁₆H₁₀

Pyrene

pyrene

1054

C₁₈H₁₂

Tetracene

tetracene

1055

C₁₉H₁₆

Triphenylmethane

tpm

1056

C₂₄H₁₂

Coronene

coronene

1057

C₆₀

Buckminsterfullerene

c60

	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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