CCCBDB List of Species with completed calculations

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List of which calculations are completed at B1B95 /3-21G

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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	He	Helium atom	¹S	K_h
10	He	Helium atom
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	Li⁺	Lithium atom cation	¹S	K_h
18	K	Potassium atom	²S	K_h
19	LiH	Lithium Hydride	¹Σ	C_∞v
20	LiH^-	lithium hydride anion	²Σ	C_∞v
21	LiH⁺	lithium hydride cation	²Σ	C_∞v
22	Be	Beryllium atom	¹S	K_h
23	Be^-	Beryllium atom anion	²P	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	BeH^-	berylium monohydride anion	¹Σ	C_∞v
27	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	ZnH⁺	Zinc, protonated
30	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
31	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
32	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
33	BeH₂⁺	Beryllium dihydride cation
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B^-	Boron atom anion	³P	K_h
37	B⁺	Boron atom cation	¹S	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Ga	Gallium atom	²P
41	Ga^-	Gallium atom anion	³P	O_h
42	Ga⁺	Gallium atom cation	¹S
43	BH	Boron monohydride	¹Σ	C_∞v
44	BH	Boron monohydride	³Π	C_∞v
45	BH^-	boron monohydride anion	²Π	C_∞v
46	BH^-	boron monohydride anion	⁴Σ	C_∞v
47	BH⁺	boron monohydride cation	²Σ	C_∞v
48	GaH	Gallium monohydride	¹Σ	C_∞v
49	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
50	BH₂	boron dihydride	²A₁	C_2v
51	BH₂^-	boron dihydride anion	³B₁	C_2v
52	BH₂^-	boron dihydride anion	¹A₁	C_2v
53	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
54	BH₃	boron trihydride	¹A₁^'	D_3h
55	BH₃^-	boron trihydride anion	²A₂^"	D_3h
56	BH₃⁺	boron trihydride cation	²E^'	D_3h
57	BH₃⁺	boron trihydride cation	²B₂	C_2v
58	BH₃⁺	boron trihydride cation		C_2v
59	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
60	AlH₃^-	aluminum trihydride anion		C_3v
61	BH₄	borohydride	²B₂	C_2v
62	BH₄^-	borohydride anion	¹A₁	T_d
63	C	Carbon atom	³P₀	K_h
64	C	Carbon atom	³P₁	K_h
65	C^-	Carbon atom anion	⁴S	K_h
66	C^-	Carbon atom anion	²D	K_h
67	C⁺	Carbon atom cation	²P	K_h
68	Si^-	Silicon atom anion	⁴S	K_h
69	Ge	Germanium atom	³P	K_h
70	Ge^-	Germanium anion	⁴S	K_h
71	Ge⁺	Germanium cation	²P	K_h
72	Sn	Tin atom
73	Sn⁺	Tin cation
74	CH	Methylidyne	²Π_1/2	C_∞v
75	CH	Methylidyne	⁴Σ^-	C_∞v
76	CH^-	methylidyne anion	³Σ	C_∞v
77	CH⁺	Methylidyne cation	¹Σ	C_∞v
78	SiH	Silylidyne	²Π	C_∞v
79	GeH	germylidene	²Π	C_∞v
80	CH₂	Methylene	³B₁	C_2v
81	CH₂	Methylene	³Σ_G	D_∞h
82	CH₂	Methylene	¹A₁	C_2v
83	CH₂^-	methylene anion	²B₁	C_2v
84	CH₂⁺	methylene cation	²A₁	C_2v
85	CH₂⁺	methylene cation	²Π	D_∞h
86	GeH₂	germylene	¹A₁	C_2v
87	CH₃	Methyl radical	²A₁	D_3h
88	CH₃^-	methyl anion	¹A₁	C_3v
89	CH₃⁺	methyl cation	¹A₁^'	D_3h
90	SiH₃	Silyl radical	²A₁	C_3v
91	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
92	GeH₃	Germyl radical	²A₁	C_3v
93	GeH₃⁺	germyl cation	¹A₁^'	D_3h
94	CD₄	methane-d4	¹A₁	T_d
95	CH₂D₂	methane-d2	¹A₁	C_2v
96	CH₃D	methane-d	¹A₁	C_3v
97	CH₄	Methane	¹A₁	T_d
98	CH₄^-	Methane anion	²A₁	T_d
99	CH₄^-	Methane anion	²A₁	C_3v
100	CH₄⁺	Methane cation	²B₁	C_2v
101	CH₄⁺	Methane cation	²T₂	T_d
102	CH₄⁺	Methane cation	²B₂	D_2d
103	CHD₃	methane-d3	¹A₁	C_3v
104	SiH₂D₂	silane-d2
105	SiH₄	Silane	¹A₁	T_d
106	GeH₄	Germane	¹A₁	T_d
107	SnH₄	Stannane
108	SiH₅⁺	Silane, protonated
109	N	Nitrogen atom	⁴S	K_h
110	N^-	Nitrogen atom anion	³S	K_h
111	N⁺	Nitrogen atom cation	³P	K_h
112	P	Phosphorus atom	⁴S	K_h
113	As	Arsenic atomic	⁴S	K_h
114	As^-	Arsenic anion	³P	K_h
115	As⁺	Arsenic cation	³P	K_h
116	Sb	Antimony atom
117	NH	Imidogen	³Σ^-	C_∞v
118	NH	Imidogen	¹Σ⁺	C_∞v
119	NH^-	Imidogen anion	²Π	C_∞v
120	NH⁺	imidogen cation	²Π	C_∞v
121	PH	phosphorus monohydride	³Σ^-	C_∞v
122	AsH	Arsenic monohydride	³Σ	C_∞v
123	SbH	Antimony monohydride
124	ND₂	Amidogen-d2	²B₁	C_2v
125	NH₂	Amino radical	²B₁	C_2v
126	NH₂^-	amino anion	¹A₁	C_2v
127	NH₂⁺	Amino cation	³B₁	C_2v
128	NH₂⁺	Amino cation	¹A₁	C_2v
129	ND₃	Ammonia-d3	¹A₁	C_3v
130	NH₃	Ammonia	¹A₁	C_3v
131	NH₃^-	Ammonia anion	²A₁	C_3v
132	NH₃⁺	ammonia cation	²A₂^"	D_3h
133	PH₃	Phosphine	¹A₁	C_3v
134	PH₃⁺	Phosphine cation	²A₁	C_3v
135	AsH₃	Arsine	¹A₁	C_3v
136	AsH₃⁺	Arsine cation	²A₁	C_3v
137	SbH₃	Stibine
138	AsH₄⁺	Arsonium
139	NH₄	Ammonium radical
140	NH₄⁺	ammonium cation	¹A₁	T_d
141	PH₄	Phosphoranyl radical
142	O	Oxygen atom	³S	K_h
143	O^-	Oxygen atom anion	²P	K_h
144	O⁺	Oxygen atom cation	⁴S	K_h
145	S	Sulfur atom
146	Se	Selenium atom	³P	K_h
147	Se^-	Selenium atom anion	²P	K_h
148	Se⁺	Selenium atom cation	⁴S	K_h
149	Te	Tellurium atom
150	Te⁺	Tellurium atom cation
151	DO	Hydroxyl-d	²Π	C_∞v
152	OH	Hydroxyl radical	²Π	C_∞v
153	OH^-	hydroxide anion	¹Σ	C_∞v
154	OH⁺	hydoxyl cation	³Σ	C_∞v
155	OH⁺	hydoxyl cation	¹Σ	C_∞v
156	HSe	Selenium monohydride	²Π	C_∞v
157	HSe^-	selenium monohydride anion	¹Σ	C_∞v
158	HSe⁺	selenium monohydride cation	³Σ	C_∞v
159	TeH	Telluryl radical
160	D₂O	Deuterium oxide	¹A₁	C_2v
161	H₂O	Water	¹A₁	C_2v
162	H₂O^-	water anion	²A₁	C_2v
163	H₂O^-	water anion	²A^'	C_s
164	H₂O⁺	water cation	²B₁	C_2v
165	HDO	Water-d1	¹A₁	C_2v
166	H₂S	Hydrogen sulfide	¹A₁	C_2v
167	H₂Se	Hydrogen selenide	¹A₁	C_2v
168	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
169	H₂Te	Hydrogen Telluride
170	H₃O⁺	hydronium cation	¹A₁	C_3v
171	H₃S⁺	Sulfonium cation	¹A₁	C_3v
172	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
173	F	Fluorine atom	²P	K_h
174	F^-	Fluorine atom anion	¹S	K_h
175	F⁺	Fluorine atom cation	³S	K_h
176	F⁺	Fluorine atom cation	¹D	K_h
177	Cl	Chlorine atom	²P	K_h
178	Br	Bromine atom	²P	K_h
179	Br^-	Bromine atom anion	¹S	K_h
180	Br⁺	Bromine atom cation	³P	K_h
181	I	Iodine atom	²P	K_h
182	I^-	Iodine atom anion	¹S	K_h
183	I⁺	Iodine atom cation	³P	K_h
184	DF	Hydrofluoric acid-d	¹Σ	C_∞v
185	HF	Hydrogen fluoride	¹Σ	C_∞v
186	HF^-	hydrogen fluoride anion	²Σ	C_∞v
187	HF⁺	hydrogen fluoride cation	²Π	C_∞v
188	HCl	Hydrogen chloride	¹Σ	C_∞v
189	HCl^-	hydrogen chloride anion	²Σ	C_∞v
190	HCl⁺	hydrogen chloride cation	²Π	C_∞v
191	HBr	hydrogen bromide	¹Σ	C_∞v
192	HBr^-	hydrogen bromide anion	²Σ	C_∞v
193	HBr⁺	hydrogen bromide cation	²Π	C_∞v
194	HI	Hydrogen iodide	¹Σ	C_∞v
195	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
196	Ne	Neon atom	¹S	K_h
197	Ne	Neon atom
198	Ne^-	Neon atom anion	²S	K_h
199	Ne⁺	Neon atom cation	²P	K_h
200	Xe	Xenon atom	¹S	K_h
201	HeLi⁺	Helium Lithium cation
202	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
203	ArH⁺	Argon hydride cation	¹Σ	C_∞v
204	XeH⁺	Xenon, protonated	¹Σ	C_∞v
205	Li₂	Lithium diatomic	¹Σ_g	D_∞v
206	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
207	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
208	NaLi	lithium sodium	¹Σ	C_∞v
209	Na₂	Sodium diatomic	¹Σ_g	D_∞h
210	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
211	LiBe	Lithium Beryllium	²Σ	C_∞v
212	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
213	Be₂	Beryllium diatomic	³Π_g	D_∞h
214	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
215	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
216	LiB	Lithium boride	³Π	C_∞v
217	LiAl	Lithium Aluminum
218	BeB	Beryllium monoboride	²Π	C_∞v
219	B₂	Boron diatomic	³Σ_g	D_∞h
220	B₂	Boron diatomic	¹Σ_g	D_∞h
221	B₂	Boron diatomic	⁵Σ_u	D_∞h
222	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
223	B₂⁺	Boron diatomic cation	²Π	D_∞h
224	AlGa	Aluminum Gallium	³Σ	C_∞v
225	HBBH	Diborane(2)	³Σ_G	D_∞h
226	LiBH₄	Lithium borohydride	¹A₁	C_3v
227	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
228	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
229	B₂H₆	Diborane	¹A_g	D_2h
230	B₂H₆⁺	Diborane cation
231	LiC	Lithium Carbide	⁴Σ	C_∞v
232	BeC	Beryllium Carbide	³Σ^-	C_∞v
233	BeC	Beryllium Carbide
234	CaC	Calcium monocarbide
235	BC	boron monocarbide	⁴Σ^-	C_∞v
236	BC	boron monocarbide	²Π	C_∞v
237	BC^-	boron monocarbide anion	³Π_u	C_∞v
238	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
239	BC⁺	boron monocarbide cation	³Σ	C_∞v
240	BC⁺	boron monocarbide cation	¹Σ	C_∞v
241	BSi	Boron silicide	²Σ	C_∞v
242	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
243	C₂	Carbon diatomic	³Π_u	D_∞h
244	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
245	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
246	C₂⁺	carbon diatomic cation	²Π	D_∞h
247	GeC	Germanium monocarbide	¹Σ	C_∞v
248	SiGe	Silicon Germanium
249	C₂H	Ethynyl radical	²Σ	C_∞v
250	C₂H^-	Ethynyl anion	¹Σ	C_∞v
251	C₂H⁺	Ethynyl cation	³Π	C_∞v
252	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
253	C₂H₂	Acetylene	¹Σ_g	D_∞h
254	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
255	C₂H₂⁺	acetylene cation
256	CCH₂	vinylidene	¹A₁	C_2v
257	CCH₂	vinylidene	³B₂	C_2v
258	H₂CC^-	vinylidene anion
259	HCCH^-	acetylene anion
260	HCCH^-	acetylene anion
261	Si₂H₂	disilyne
262	Si₂H₂	disilyne
263	Si₂H₂	disilyne
264	Si₂H₂	disilyne
265	CH₃Li	methyl lithium	¹A₁	C_3v
266	CH₂BH	methyleneborane	¹A₁	C_2v
267	C₂H₃	vinyl	²A^'	C_s
268	C₂H₃^-	vinyl anion	¹A^'	C_s
269	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
270	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
271	C₂H₄	Ethylene	¹A_g	D_2h
272	C₂H₄^-	Ethylene anion	²B_2g	D_2h
273	C₂H₄^-	Ethylene anion	²A_g	C_2h
274	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
275	C₂H₄⁺	Ethylene cation	²B₃	D₂
276	CH₃CH	methylmethylene	³A^"	C_s
277	Si₂H₄	Disilene
278	Si₂H₄	Disilene
279	Si₂H₄	Disilene
280	CH₃BH₂	methylborane	¹A^'	C_s
281	C₂H₅	Ethyl radical	²A^'	C_s
282	C₂H₅^-	Ethyl anion	¹A^'	C_s
283	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
284	C₂H₆	Ethane	¹A_1g	D_3d
285	C₂H₆	Ethane	¹A₁^'	D_3h
286	C₂H₆⁺	ethane cation	²B_g	C_2h
287	C₂H₆⁺	ethane cation	²A_g	C_i
288	Si₂H₆	disilane	¹E_u	D_3d
289	C₂H₇⁺	Ethane, protonated	¹A	C₂
290	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
291	LiN	Lithium Nitride	³Σ	C_∞v
292	LiN	Lithium Nitride	¹Σ	C_∞v
293	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
294	LiP	Lithium monophosphide
295	LiP	Lithium monophosphide
296	BeN	Beryllium mononitride	⁴Σ	C_∞v
297	BeN	Beryllium mononitride	²Π	C_∞v
298	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
299	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
300	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
301	MgN	Magnesium Nitride
302	MgN	Magnesium Nitride
303	BN^-	boron nitride anion	²Σ	C_∞v
304	AlP	Aluminum monophosphide	³Σ	C_∞v
305	GaAs	Gallium arsenide	³Π
306	GaAs	Gallium arsenide	¹Σ
307	BN	boron nitride	³Π	C_∞v
308	BN	boron nitride	¹Σ	C_∞v
309	BN⁺	boron nitride cation	²Π	C_∞v
310	CN	Cyano radical	²Σ	C_∞v
311	CN^-	cyanide anion	¹Σ	C_∞v
312	CN⁺	Cyano cation	¹Σ	C_∞v
313	SiP	Silicon monophosphide	²Π	C_∞v
314	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
315	N₂	Nitrogen diatomic
316	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
317	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
318	PN	Phosphorus mononitride	¹Σ	C_∞v
319	HNC	hydrogen isocyanide	¹Σ	C_∞v
320	HCN	Hydrogen cyanide	¹Σ	C_∞v
321	HCN^-	Hydrogen cyanide anion	²A^'	C_s
322	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
323	HNC⁺	hydrogen isocyanide cation
324	HCP⁺	Phosphaethyne cation
325	NNH	Dinitrogen monohydride	²A^'	C_s
326	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
327	LiNH₂	lithium amide
328	HBNH	Boranimine	¹Σ	C_∞v
329	CNH₂	Aminomethylidyne radical	²B₂	C_2v
330	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
331	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
332	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
333	HCNH	methyleneazane	²A^'	CS cis
334	HCNH	methyleneazane	²A^'	CS trans
335	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
336	H₂NN	Isodiazene
337	N₂H₂	(E)-diazene	¹A_g	C_2h
338	N₂H₂	(Z)-Diazene	¹A₁	C_2v
339	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
340	CH₂NH	Methanimine	¹A^'	C_s
341	CH₂NH⁺	Methanimine cation
342	CHNH₂	aminomethylene
343	CHNH₂⁺	Aminocarbene cation
344	BH₂NH₂	Boranamine
345	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
346	N₂H₄	Hydrazine	¹A	C₂
347	N₂H₄⁺	hydrazine cation	²A_G	C_2h
348	CH₃NH₂	methyl amine	¹A^'	C_s
349	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
350	SiH₃NH₂	Silane, amino
351	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
352	BH₃PH₃	borane phosphine
353	BH₃NH₃	borane ammonia	¹A₁	C_3v
354	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
355	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
356	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
357	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
358	N₂H₇⁺	ammonia ammonium dimer
359	LiO	lithium oxide	²Σ	C_∞v
360	LiO^-	lithium oxide anion	¹Σ	C_∞v
361	LiO^-	lithium oxide anion	³Σ	C_∞v
362	LiO⁺	lithium oxide cation	³Σ	C_∞v
363	LiO⁺	lithium oxide cation	¹Σ	C_∞v
364	LiSe	Lithium monoselenide
365	BeO	beryllium oxide	¹Σ	C_∞v
366	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
367	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
368	CaO	Calcium monoxide	¹Σ	C_∞v
369	BO	boron monoxide	²Σ	C_∞v
370	BO^-	boron monoxide anion	¹Σ	C_∞v
371	GaO	Gallium monoxide	²Σ	C_∞v
372	GaS	Gallium monosulfide
373	BO⁺	boron monoxide cation	¹Σ	C_∞v
374	CO	Carbon monoxide	¹Σ	C_∞v
375	CO	Carbon monoxide	³Π	C_∞v
376	CO^-	carbon monoxide anion	²Π	C_∞v
377	CO⁺	carbon monoxide cation	²Σ	C_∞v
378	SiO	Silicon monoxide	¹Σ	C_∞v
379	SiS	silicon monosulfide	¹Σ	C_∞v
380	CSe	Carbon monoselenide	¹Σ	C_∞v
381	GeO	Germanium monoxide	¹Σ	C_∞v
382	SiSe	Silicon Monoselenide
383	SiSe⁺	Silicon Monoselenide cation
384	GeSe	Germanium monoselenide
385	NO	Nitric oxide	²Π	C_∞v
386	NO^-	nitric oxide anion	³Σ	C_∞v
387	NO^-	nitric oxide anion	¹Δ	C_∞v
388	NO⁺	nitric oxide cation	¹Σ	C_∞v
389	PS	phosphorus sulfide	²Σ	C_∞v
390	O₂	Oxygen diatomic	³Σ_g	D_∞h
391	O₂	Oxygen diatomic	¹Δ_g	D_∞h
392	O₂^-	oxygen diatomic anion	²Π	D_∞h
393	O₂^--	dioxygen dianion
394	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
395	SO	Sulfur monoxide	³Σ	C_∞v
396	SO	Sulfur monoxide	¹Σ	C_∞v
397	SO⁺	sulfur monoxide cation	²Π	C_∞v
398	S₂	Sulfur diatomic	³Σ_g	D_∞h
399	SeO	Selenium monoxide	³Σ	C_∞v
400	TeO	Tellurium monoxide
401	Se₂	Selenium diatomic	³Σ_g	D_∞h
402	Te₂	Tellurium diatomic
403	LiOH	lithium hydroxide	¹Σ	C_∞v
404	BeOH	beryllium monohydroxide	²A^'	C_s
405	BeOH	beryllium monohydroxide	²Σ	C_∞v
406	HBO	Boron hydride oxide	¹Σ	C_∞v
407	HBS	hydrogen boron sulfide	¹Σ	C_∞v
408	COH	Hydroxymethylidyne
409	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
410	HCO	Formyl radical	²A^'	C_s
411	HCO^-	formyl anion	¹A^'	C_s
412	HCO⁺	Formyl cation	¹Σ	C_∞v
413	HNO	Nitrosyl hydride	¹A^'	C_s
414	HNO^-	Nitrosyl hydride anion	²A^"	C_s
415	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
416	NOH	Hydroxyimidogen	³A^"	C_s
417	NOH⁺	O-protonated nitric oxide	²A^'	C_s
418	HO₂	Hydroperoxy radical	²A^"	C_s
419	HO₂^-	Hydroperoxy anion	¹A^'	C_s
420	HO₂⁺	Hydroperoxy cation	³A^"	C_s
421	HO₂⁺	Hydroperoxy cation	¹A^'	C_s
422	HSO⁺	Sulfur Monoxide, S-protonated
423	SOH	Sulfur Hydroxide
424	SOH⁺	Sulfur Monoxide, protonated
425	H₂CO	Formaldehyde	¹A₁	C_2v
426	H₂CO^-	formaldehyde anion	²A^'	C_s
427	H₂CO^-	formaldehyde anion
428	H₂CO⁺	formaldehyde cation	²B₂	C_2v
429	HOCH	hydroxycarbene	¹A^'	CS trans
430	HOCH	hydroxycarbene	¹A^'	CS cis
431	H₂CS	Thioformaldehyde	¹A₁	C_2v
432	H₂CS^-	thioformaldehyde anion
433	H₂CS^-	thioformaldehyde anion
434	H₂CSe	Selenoformaldehyde
435	H₂NO	nitroxide	²B₁	C_2v
436	H₂NO	nitroxide	²A^'	C_s
437	H₂O₂	Hydrogen peroxide	¹A	C₂
438	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
439	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
440	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
441	H₂OO	water oxide
442	HOSH	hydrogen thioperoxide
443	H₂Se₂	hydrogen diselenide
444	CH₂OH	Hydroxymethyl radical	²A	C₁
445	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
446	CH₃O	Methoxy radical	²A^'	C₁
447	CH₃O^-	methoxy anion	¹A₁	C_3v
448	CH₃O⁺	Methoxy cation	³A₁	C_3v
449	NH₂OH	hydroxylamine	¹A^'	C_s
450	NH₂OH⁺	Hydroxylamine cation
451	NH₃O	Ammonia Oxide	¹A₁	C_3v
452	NH₂SH	Thiohydroxylamine
453	NH₂SH	Thiohydroxylamine
454	NH₃S	sulfidoazane
455	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
456	CH₃OH	Methyl alcohol	¹A^'	C_s
457	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
458	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
459	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
460	CH₃OH⁺	Methyl alcohol cation	²A	C₁
461	CH₃SH	Methanethiol	¹A^'	C_s
462	SiH₃OH	silanol
463	NH₂OH₂⁺	protonated hydroxylamine
464	NH₃OH⁺	N-protonated hydroxylamine
465	H₂OH₂O	water dimer	¹A^'	C_s
466	CH₃OH₂⁺	Methanol, protonated	¹A^'	C_s
467	H₂ONH₃	Water Ammonia Dimer	¹A^'	C₁
468	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
469	LiF	lithium fluoride	¹Σ	C_∞v
470	LiCl	lithium chloride	¹Σ	C_∞v
471	LiBr	Lithium Bromide	¹Σ	C_∞v
472	LiI	Lithium Iodide
473	NaI	Sodium Iodide
474	LiF^-	lithium fluoride anion	²Σ	C_∞v
475	LiF⁺	lithium fluoride cation	²Π	C_∞v
476	BeF	Beryllium monofluoride	²Σ	C_∞v
477	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
478	BeF⁺	Beryllium monofluoride cation	¹Σ	C_∞v
479	CaBr	Calcium monobromide
480	BF	Boron monofluoride	¹Σ	C_∞v
481	BF^-	Boron monofluoride anion	²Π	C_∞v
482	BF⁺	Boron monofluoride cation	²Σ	C_∞v
483	AlF	Aluminum monofluoride	¹Σ⁺	C_∞v
484	GaF	Gallium monofluoride	¹Σ	C_∞v
485	AlBr	Aluminum monobromide
486	GaCl	Gallium monochloride	¹Σ_G	C_∞v
487	AlI	Aluminum monoiodide
488	GaBr	Gallium monobromide
489	CF	Fluoromethylidyne	²Π	C_∞v
490	CF^-	carbon monofluoride anion	³Σ	C_∞v
491	CF^-	carbon monofluoride anion	¹Σ	C_∞v
492	CF⁺	carbon monofluoride cation	¹Σ	C_∞v
493	SiCl	Clorosilylidyne	²Π	C_∞v
494	CBr	Carbon monobromide	²Π	C_∞v
495	GeF	Germanium monofluoride	²Π	C_∞v
496	GeCl	Germanium monochloride	²Π	C_∞v
497	GeCl⁺	Germanium monochloride cation
498	SiBr	Silicon monobromide	²Π	C_∞v
499	SiBr⁺	Silicon monobromide cation
500	NF	nitrogen fluoride	³Σ	C_∞v

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

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

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

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

Methylidyne

⁴Σ^-

C_∞v

CH^-

methylidyne anion

³Σ

C_∞v

CH⁺

Methylidyne cation

¹Σ

C_∞v

SiH

Silylidyne

²Π

C_∞v

GeH

germylidene

²Π

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

GeH₂

germylene

¹A₁

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 cation

¹A₁^'

D_3h

GeH₃

Germyl radical

²A₁

C_3v

GeH₃⁺

germyl cation

¹A₁^'

D_3h

CD₄

methane-d4

¹A₁

T_d

CH₂D₂

methane-d2

¹A₁

C_2v

CH₃D

methane-d

¹A₁

C_3v

CH₄

Methane

¹A₁

T_d

CH₄^-

Methane anion

²A₁

T_d

CH₄^-

Methane anion

²A₁

C_3v

100

CH₄⁺

Methane cation

²B₁

C_2v

101

CH₄⁺

Methane cation

²T₂

T_d

102

CH₄⁺

Methane cation

²B₂

D_2d

103

CHD₃

methane-d3

¹A₁

C_3v

104

SiH₂D₂

silane-d2

105

SiH₄

Silane

¹A₁

T_d

106

GeH₄

Germane

¹A₁

T_d

107

SnH₄

Stannane

108

SiH₅⁺

Silane, protonated

109

Nitrogen atom

⁴S

K_h

110

N^-

Nitrogen atom anion

³S

K_h

111

N⁺

Nitrogen atom cation

³P

K_h

112

Phosphorus atom

⁴S

K_h

113

Arsenic atomic

⁴S

K_h

114

As^-

Arsenic anion

³P

K_h

115

As⁺

Arsenic cation

³P

K_h

116

Antimony atom

117

Imidogen

³Σ^-

C_∞v

118

Imidogen

¹Σ⁺

C_∞v

119

NH^-

Imidogen anion

²Π

C_∞v

120

NH⁺

imidogen cation

²Π

C_∞v

121

phosphorus monohydride

³Σ^-

C_∞v

122

AsH

Arsenic monohydride

³Σ

C_∞v

123

SbH

Antimony monohydride

124

ND₂

Amidogen-d2

²B₁

C_2v

125

NH₂

Amino radical

²B₁

C_2v

126

NH₂^-

amino anion

¹A₁

C_2v

127

NH₂⁺

Amino cation

³B₁

C_2v

128

NH₂⁺

Amino cation

¹A₁

C_2v

129

ND₃

Ammonia-d3

¹A₁

C_3v

130

NH₃

Ammonia

¹A₁

C_3v

131

NH₃^-

Ammonia anion

²A₁

C_3v

132

NH₃⁺

ammonia cation

²A₂^"

D_3h

133

PH₃

Phosphine

¹A₁

C_3v

134

PH₃⁺

Phosphine cation

²A₁

C_3v

135

AsH₃

Arsine

¹A₁

C_3v

136

AsH₃⁺

Arsine cation

²A₁

C_3v

137

SbH₃

Stibine

138

AsH₄⁺

Arsonium

139

NH₄

Ammonium radical

140

NH₄⁺

ammonium cation

¹A₁

T_d

141

PH₄

Phosphoranyl radical

142

Oxygen atom

³S

K_h

143

O^-

Oxygen atom anion

²P

K_h

144

O⁺

Oxygen atom cation

⁴S

K_h

145

Sulfur atom

146

Selenium atom

³P

K_h

147

Se^-

Selenium atom anion

²P

K_h

148

Se⁺

Selenium atom cation

⁴S

K_h

149

Tellurium atom

150

Te⁺

Tellurium atom cation

151

Hydroxyl-d

²Π

C_∞v

152

Hydroxyl radical

²Π

C_∞v

153

OH^-

hydroxide anion

¹Σ

C_∞v

154

OH⁺

hydoxyl cation

³Σ

C_∞v

155

OH⁺

hydoxyl cation

¹Σ

C_∞v

156

HSe

Selenium monohydride

²Π

C_∞v

157

HSe^-

selenium monohydride anion

¹Σ

C_∞v

158

HSe⁺

selenium monohydride cation

³Σ

C_∞v

159

TeH

Telluryl radical

160

D₂O

Deuterium oxide

¹A₁

C_2v

161

H₂O

Water

¹A₁

C_2v

162

H₂O^-

water anion

²A₁

C_2v

163

H₂O^-

water anion

²A^'

C_s

164

H₂O⁺

water cation

²B₁

C_2v

165

HDO

Water-d1

¹A₁

C_2v

166

H₂S

Hydrogen sulfide

¹A₁

C_2v

167

H₂Se

Hydrogen selenide

¹A₁

C_2v

168

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

169

H₂Te

Hydrogen Telluride

170

H₃O⁺

hydronium cation

¹A₁

C_3v

171

H₃S⁺

Sulfonium cation

¹A₁

C_3v

172

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

173

Fluorine atom

²P

K_h

174

F^-

Fluorine atom anion

¹S

K_h

175

F⁺

Fluorine atom cation

³S

K_h

176

F⁺

Fluorine atom cation

¹D

K_h

177

Chlorine atom

²P

K_h

178

Bromine atom

²P

K_h

179

Br^-

Bromine atom anion

¹S

K_h

180

Br⁺

Bromine atom cation

³P

K_h

181

Iodine atom

²P

K_h

182

I^-

Iodine atom anion

¹S

K_h

183

I⁺

Iodine atom cation

³P

K_h

184

Hydrofluoric acid-d

¹Σ

C_∞v

185

Hydrogen fluoride

¹Σ

C_∞v

186

HF^-

hydrogen fluoride anion

²Σ

C_∞v

187

HF⁺

hydrogen fluoride cation

²Π

C_∞v

188

HCl

Hydrogen chloride

¹Σ

C_∞v

189

HCl^-

hydrogen chloride anion

²Σ

C_∞v

190

HCl⁺

hydrogen chloride cation

²Π

C_∞v

191

HBr

hydrogen bromide

¹Σ

C_∞v

192

HBr^-

hydrogen bromide anion

²Σ

C_∞v

193

HBr⁺

hydrogen bromide cation

²Π

C_∞v

194

Hydrogen iodide

¹Σ

C_∞v

195

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

196

Neon atom

¹S

K_h

197

Neon atom

198

Ne^-

Neon atom anion

²S

K_h

199

Ne⁺

Neon atom cation

²P

K_h

200

Xenon atom

¹S

K_h

201

HeLi⁺

Helium Lithium cation

202

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

203

ArH⁺

Argon hydride cation

¹Σ

C_∞v

204

XeH⁺

Xenon, protonated

¹Σ

C_∞v

205

Li₂

Lithium diatomic

¹Σ_g

D_∞v

206

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

207

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

208

NaLi

lithium sodium

¹Σ

C_∞v

209

Na₂

Sodium diatomic

¹Σ_g

D_∞h

210

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

211

LiBe

Lithium Beryllium

²Σ

C_∞v

212

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

213

Be₂

Beryllium diatomic

³Π_g

D_∞h

214

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

215

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

216

LiB

Lithium boride

³Π

C_∞v

217

LiAl

Lithium Aluminum

218

BeB

Beryllium monoboride

²Π

C_∞v

219

B₂

Boron diatomic

³Σ_g

D_∞h

220

B₂

Boron diatomic

¹Σ_g

D_∞h

221

B₂

Boron diatomic

⁵Σ_u

D_∞h

222

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

223

B₂⁺

Boron diatomic cation

²Π

D_∞h

224

AlGa

Aluminum Gallium

³Σ

C_∞v

225

HBBH

Diborane(2)

³Σ_G

D_∞h

226

LiBH₄

Lithium borohydride

¹A₁

C_3v

227

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

228

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

229

B₂H₆

Diborane

¹A_g

D_2h

230

B₂H₆⁺

Diborane cation

231

LiC

Lithium Carbide

⁴Σ

C_∞v

232

BeC

Beryllium Carbide

³Σ^-

C_∞v

233

BeC

Beryllium Carbide

234

CaC

Calcium monocarbide

235

boron monocarbide

⁴Σ^-

C_∞v

236

boron monocarbide

²Π

C_∞v

237

BC^-

boron monocarbide anion

³Π_u

C_∞v

238

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

239

BC⁺

boron monocarbide cation

³Σ

C_∞v

240

BC⁺

boron monocarbide cation

¹Σ

C_∞v

241

BSi

Boron silicide

²Σ

C_∞v

242

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

243

C₂

Carbon diatomic

³Π_u

D_∞h

244

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

245

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

246

C₂⁺

carbon diatomic cation

²Π

D_∞h

247

GeC

Germanium monocarbide

¹Σ

C_∞v

248

SiGe

Silicon Germanium

249

C₂H

Ethynyl radical

²Σ

C_∞v

250

C₂H^-

Ethynyl anion

¹Σ

C_∞v

251

C₂H⁺

Ethynyl cation

³Π

C_∞v

252

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

253

C₂H₂

Acetylene

¹Σ_g

D_∞h

254

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

255

C₂H₂⁺

acetylene cation

256

CCH₂

vinylidene

¹A₁

C_2v

257

CCH₂

vinylidene

³B₂

C_2v

258

H₂CC^-

vinylidene anion

259

HCCH^-

acetylene anion

260

HCCH^-

acetylene anion

261

Si₂H₂

disilyne

262

Si₂H₂

disilyne

263

Si₂H₂

disilyne

264

Si₂H₂

disilyne

265

CH₃Li

methyl lithium

¹A₁

C_3v

266

CH₂BH

methyleneborane

¹A₁

C_2v

267

C₂H₃

vinyl

²A^'

C_s

268

C₂H₃^-

vinyl anion

¹A^'

C_s

269

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

270

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

271

C₂H₄

Ethylene

¹A_g

D_2h

272

C₂H₄^-

Ethylene anion

²B_2g

D_2h

273

C₂H₄^-

Ethylene anion

²A_g

C_2h

274

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

275

C₂H₄⁺

Ethylene cation

²B₃

D₂

276

CH₃CH

methylmethylene

³A^"

C_s

277

Si₂H₄

Disilene

278

Si₂H₄

Disilene

279

Si₂H₄

Disilene

280

CH₃BH₂

methylborane

¹A^'

C_s

281

C₂H₅

Ethyl radical

²A^'

C_s

282

C₂H₅^-

Ethyl anion

¹A^'

C_s

283

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

284

C₂H₆

Ethane

¹A_1g

D_3d

285

C₂H₆

Ethane

¹A₁^'

D_3h

286

C₂H₆⁺

ethane cation

²B_g

C_2h

287

C₂H₆⁺

ethane cation

²A_g

C_i

288

Si₂H₆

disilane

¹E_u

D_3d

289

C₂H₇⁺

Ethane, protonated

¹A

C₂

290

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

291

LiN

Lithium Nitride

³Σ

C_∞v

292

LiN

Lithium Nitride

¹Σ

C_∞v

293

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

294

LiP

Lithium monophosphide

295

LiP

Lithium monophosphide

296

BeN

Beryllium mononitride

⁴Σ

C_∞v

297

BeN

Beryllium mononitride

²Π

C_∞v

298

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

299

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

300

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

301

MgN

Magnesium Nitride

302

MgN

Magnesium Nitride

303

BN^-

boron nitride anion

²Σ

C_∞v

304

AlP

Aluminum monophosphide

³Σ

C_∞v

305

GaAs

Gallium arsenide

³Π

306

GaAs

Gallium arsenide

¹Σ

307

boron nitride

³Π

C_∞v

308

boron nitride

¹Σ

C_∞v

309

BN⁺

boron nitride cation

²Π

C_∞v

310

Cyano radical

²Σ

C_∞v

311

CN^-

cyanide anion

¹Σ

C_∞v

312

CN⁺

Cyano cation

¹Σ

C_∞v

313

SiP

Silicon monophosphide

²Π

C_∞v

314

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

315

N₂

Nitrogen diatomic

316

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

317

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

318

Phosphorus mononitride

¹Σ

C_∞v

319

HNC

hydrogen isocyanide

¹Σ

C_∞v

320

HCN

Hydrogen cyanide

¹Σ

C_∞v

321

HCN^-

Hydrogen cyanide anion

²A^'

C_s

322

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

323

HNC⁺

hydrogen isocyanide cation

324

HCP⁺

Phosphaethyne cation

325

NNH

Dinitrogen monohydride

²A^'

C_s

326

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

327

LiNH₂

lithium amide

328

HBNH

Boranimine

¹Σ

C_∞v

329

CNH₂

Aminomethylidyne radical

²B₂

C_2v

330

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

331

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

332

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

333

HCNH

methyleneazane

²A^'

CS cis

334

HCNH

methyleneazane

²A^'

CS trans

335

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

336

H₂NN

Isodiazene

337

N₂H₂

(E)-diazene

¹A_g

C_2h

338

N₂H₂

(Z)-Diazene

¹A₁

C_2v

339

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

340

CH₂NH

Methanimine

¹A^'

C_s

341

CH₂NH⁺

Methanimine cation

342

CHNH₂

aminomethylene

343

CHNH₂⁺

Aminocarbene cation

344

BH₂NH₂

Boranamine

345

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

346

N₂H₄

Hydrazine

¹A

C₂

347

N₂H₄⁺

hydrazine cation

²A_G

C_2h

348

CH₃NH₂

methyl amine

¹A^'

C_s

349

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

350

SiH₃NH₂

Silane, amino

351

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

352

BH₃PH₃

borane phosphine

353

BH₃NH₃

borane ammonia

¹A₁

C_3v

354

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

355

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

356

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

357

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

358

N₂H₇⁺

ammonia ammonium dimer

359

LiO

lithium oxide

²Σ

C_∞v

360

LiO^-

lithium oxide anion

¹Σ

C_∞v

361

LiO^-

lithium oxide anion

³Σ

C_∞v

362

LiO⁺

lithium oxide cation

³Σ

C_∞v

363

LiO⁺

lithium oxide cation

¹Σ

C_∞v

364

LiSe

Lithium monoselenide

365

BeO

beryllium oxide

¹Σ

C_∞v

366

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

367

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

368

CaO

Calcium monoxide

¹Σ

C_∞v

369

boron monoxide

²Σ

C_∞v

370

BO^-

boron monoxide anion

¹Σ

C_∞v

371

GaO

Gallium monoxide

²Σ

C_∞v

372

GaS

Gallium monosulfide

373

BO⁺

boron monoxide cation

¹Σ

C_∞v

374

Carbon monoxide

¹Σ

C_∞v

375

Carbon monoxide

³Π

C_∞v

376

CO^-

carbon monoxide anion

²Π

C_∞v

377

CO⁺

carbon monoxide cation

²Σ

C_∞v

378

SiO

Silicon monoxide

¹Σ

C_∞v

379

SiS

silicon monosulfide

¹Σ

C_∞v

380

CSe

Carbon monoselenide

¹Σ

C_∞v

381

GeO

Germanium monoxide

¹Σ

C_∞v

382

SiSe

Silicon Monoselenide

383

SiSe⁺

Silicon Monoselenide cation

384

GeSe

Germanium monoselenide

385

Nitric oxide

²Π

C_∞v

386

NO^-

nitric oxide anion

³Σ

C_∞v

387

NO^-

nitric oxide anion

¹Δ

C_∞v

388

NO⁺

nitric oxide cation

¹Σ

C_∞v

389

phosphorus sulfide

²Σ

C_∞v

390

O₂

Oxygen diatomic

³Σ_g

D_∞h

391

O₂

Oxygen diatomic

¹Δ_g

D_∞h

392

O₂^-

oxygen diatomic anion

²Π

D_∞h

393

O₂^--

dioxygen dianion

394

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

395

Sulfur monoxide

³Σ

C_∞v

396

Sulfur monoxide

¹Σ

C_∞v

397

SO⁺

sulfur monoxide cation

²Π

C_∞v

398

S₂

Sulfur diatomic

³Σ_g

D_∞h

399

SeO

Selenium monoxide

³Σ

C_∞v

400

TeO

Tellurium monoxide

401

Se₂

Selenium diatomic

³Σ_g

D_∞h

402

Te₂

Tellurium diatomic

403

LiOH

lithium hydroxide

¹Σ

C_∞v

404

BeOH

beryllium monohydroxide

²A^'

C_s

405

BeOH

beryllium monohydroxide

²Σ

C_∞v

406

HBO

Boron hydride oxide

¹Σ

C_∞v

407

HBS

hydrogen boron sulfide

¹Σ

C_∞v

408

COH

Hydroxymethylidyne

409

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

410

HCO

Formyl radical

²A^'

C_s

411

HCO^-

formyl anion

¹A^'

C_s

412

HCO⁺

Formyl cation

¹Σ

C_∞v

413

HNO

Nitrosyl hydride

¹A^'

C_s

414

HNO^-

Nitrosyl hydride anion

²A^"

C_s

415

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

416

NOH

Hydroxyimidogen

³A^"

C_s

417

NOH⁺

O-protonated nitric oxide

²A^'

C_s

418

HO₂

Hydroperoxy radical

²A^"

C_s

419

HO₂^-

Hydroperoxy anion

¹A^'

C_s

420

HO₂⁺

Hydroperoxy cation

³A^"

C_s

421

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

422

HSO⁺

Sulfur Monoxide, S-protonated

423

SOH

Sulfur Hydroxide

424

SOH⁺

Sulfur Monoxide, protonated

425

H₂CO

Formaldehyde

¹A₁

C_2v

426

H₂CO^-

formaldehyde anion

²A^'

C_s

427

H₂CO^-

formaldehyde anion

428

H₂CO⁺

formaldehyde cation

²B₂

C_2v

429

HOCH

hydroxycarbene

¹A^'

CS trans

430

HOCH

hydroxycarbene

¹A^'

CS cis

431

H₂CS

Thioformaldehyde

¹A₁

C_2v

432

H₂CS^-

thioformaldehyde anion

433

H₂CS^-

thioformaldehyde anion

434

H₂CSe

Selenoformaldehyde

435

H₂NO

nitroxide

²B₁

C_2v

436

H₂NO

nitroxide

²A^'

C_s

437

H₂O₂

Hydrogen peroxide

¹A

C₂

438

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

439

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

440

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

441

H₂OO

water oxide

442

HOSH

hydrogen thioperoxide

443

H₂Se₂

hydrogen diselenide

444

CH₂OH

Hydroxymethyl radical

²A

C₁

445

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

446

CH₃O

Methoxy radical

²A^'

C₁

447

CH₃O^-

methoxy anion

¹A₁

C_3v

448

CH₃O⁺

Methoxy cation

³A₁

C_3v

449

NH₂OH

hydroxylamine

¹A^'

C_s

450

NH₂OH⁺

Hydroxylamine cation

451

NH₃O

Ammonia Oxide

¹A₁

C_3v

452

NH₂SH

Thiohydroxylamine

453

NH₂SH

Thiohydroxylamine

454

NH₃S

sulfidoazane

455

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

456

CH₃OH

Methyl alcohol

¹A^'

C_s

457

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

458

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

459

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

460

CH₃OH⁺

Methyl alcohol cation

²A

C₁

461

CH₃SH

Methanethiol

¹A^'

C_s

462

SiH₃OH

silanol

463

NH₂OH₂⁺

protonated hydroxylamine

464

NH₃OH⁺

N-protonated hydroxylamine

465

H₂OH₂O

water dimer

¹A^'

C_s

466

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

467

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

468

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

469

LiF

lithium fluoride

¹Σ

C_∞v

470

LiCl

lithium chloride

¹Σ

C_∞v

471

LiBr

Lithium Bromide

¹Σ

C_∞v

472

LiI

Lithium Iodide

473

NaI

Sodium Iodide

474

LiF^-

lithium fluoride anion

²Σ

C_∞v

475

LiF⁺

lithium fluoride cation

²Π

C_∞v

476

BeF

Beryllium monofluoride

²Σ

C_∞v

477

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

478

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

479

CaBr

Calcium monobromide

480

Boron monofluoride

¹Σ

C_∞v

481

BF^-

Boron monofluoride anion

²Π

C_∞v

482

BF⁺

Boron monofluoride cation

²Σ

C_∞v

483

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

484

GaF

Gallium monofluoride

¹Σ

C_∞v

485

AlBr

Aluminum monobromide

486

GaCl

Gallium monochloride

¹Σ_G

C_∞v

487

AlI

Aluminum monoiodide

488

GaBr

Gallium monobromide

489

Fluoromethylidyne

²Π

C_∞v

490

CF^-

carbon monofluoride anion

³Σ

C_∞v

491

CF^-

carbon monofluoride anion

¹Σ

C_∞v

492

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

493

SiCl

Clorosilylidyne

²Π

C_∞v

494

CBr

Carbon monobromide

²Π

C_∞v

495

GeF

Germanium monofluoride

²Π

C_∞v

496

GeCl

Germanium monochloride

²Π

C_∞v

497

GeCl⁺

Germanium monochloride cation

498

SiBr

Silicon monobromide

²Π

C_∞v

499

SiBr⁺

Silicon monobromide cation

500

nitrogen fluoride

³Σ

C_∞v

501

nitrogen fluoride

¹Σ

C_∞v

502

NF^-

nitrogen monofluorine anion

²Π

C_∞v

503

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

504

NCl

nitrogen monochloride

³Σ

C_∞v

505

PBr

Phosphorus monobromide

506

Oxygen monofluoride

²Π

C_∞v

507

FO^-

flourine oxide anion

¹Σ

C_∞v

508

FO⁺

fluorine monoxide cation

³Σ

C_∞v

509

ClO

Monochlorine monoxide

²Π

C_∞v

510

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

511

Monosulfur monofluoride

²Π

C_∞v

512

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

513

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

514

BrO

Bromine monoxide

²Π

C_∞v

515

BrO⁺

Bromine monoxide cation

516

SBr

Sulfur monobromide radical

517

SBr⁺

Sulfur monobromide cation

518

Iodine monoxide

519

SeBr

Selenium monobromide

520

BrCl

Bromine monochloride

¹Σ

C_∞v

521

F₂

Fluorine diatomic

¹Σ_g

D_∞h

522

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

523

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

524

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

525

ClF⁺

clorine monofluoride cation

²Π

C_∞v

526

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

527

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

528

BrF

Bromine monofluoride

¹Σ

C_∞v

529

Iodine monofluoride

¹Σ

C_∞v

530

Br₂

Bromine diatomic

¹Σ_g

D_∞h

531

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

532

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

533

ICl

Iodine monochloride

¹Σ

C_∞v

534

IBr

Iodine monobromide

¹Σ

C_∞v

535

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

536

HCF

Fluoromethylene

¹A^'

C_s

537

HCF

Fluoromethylene

³A^"

C_s

538

HSiF

fluorosilylene

539

HSiCl

Chlorosilylene

540

HSiBr

monobromosilylene

541

HOF

Hypofluorous acid

¹A^'

C_s

542

HOCl

hypochlorous acid

¹A^'

C_s

543

HOCl⁺

hypochlorous acid cation

544

HOI

Hypoiodous acid

545

F₂H⁺

Fluorine, protonated

¹A^'

C_s

546

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

547

ClFH⁺

Chlorine fluoride, F-protonated

548

FClH⁺

Chlorine fluoride, Cl-protonated

549

CH₂Br

bromomethyl radical

550

CH₂F

fluoromethyl radical

²A

C_s

551

CH₂F⁺

fluoromethyl cation

552

CH₂Cl⁺

chloromethyl cation

553

CH₂Cl

chloromethyl radical

²A^'

C_s

554

CH₂Cl

chloromethyl radical

²B₁

C_2v

555

NH₂F

monofluoroamine

¹A^'

C_s

556

NH₂Cl

chloramine

¹A^'

C_s

557

CH₃F⁺

methyl fluoride cation

558

CD₃F

methylfluoride-d3

¹A₁

C_3v

559

CH₃F

Methyl fluoride

¹A₁

C_3v

560

CH₃Cl

Methyl chloride

¹A₁

C_3v

561

CH₃Cl⁺

Methyl chloride cation

562

SiH₃F

monofluorosilane

¹A₁

C_3v

563

SiH₃Cl

chlorosilane

¹A₁

C₁

564

CH₃Br

methyl bromide

¹A₁

C_3v

565

GeH₃F

monofluorogermane

566

GeH₃Cl

monochlorogermane

567

CH₃I

methyl iodide

¹A₁

C_3v

568

SiH₃I

Silyl Iodide

569

NH₃Cl⁺

protonated monochloroammonia

570

CH₃ClH⁺

methyl chloride, protonated

571

NH₄Cl

Ammonium chloride

572

LiNe⁺

Lithium Neon cation

573

Ne₂

Neon diatomic

¹Σ_g

D_∞h

574

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

575

Ar₂

Argon diatomic

¹S_g

D_∞h

576

Li₃

Lithium trimer

²B₂

C_2v

577

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

578

C₃

carbon trimer

¹Σ_g

D_∞h

579

C₃

carbon trimer

¹A₁

C_2v

580

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

581

SiC₂

Silicon dicarbide

582

C₃H₃

cyclopropenyl radical

²A^'

C_s

583

C₃H₃

Propargyl radical

²B₁

C_s

584

C₃H₃^-

Propargyl anion

¹A^'

C_s

585

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

586

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

587

C₃H₄

cyclopropene

¹A₁

C_2v

588

CH₂CCH₂

allene

¹A₁

D_2d

589

CH₃CCH

propyne

¹A^'

C_3v

590

C₃H₅

Allyl radical

²A₂

C_2v

591

C₃H₅⁺

Allyl cation

¹A₁

C_2v

592

CH₃CHCH

1-propenyl radical

²A^'

C_s

593

C₃H₆

Cyclopropane

¹A₁^'

D_3h

594

CH₂CHCH₃

Propene

¹A^'

C_s

595

C₃H₇

n-Propyl radical

²A^"

C₁

596

C₃H₇⁺

cyclopropane, protonated

597

CH₃CHCH₃

Isopropyl radical

²A

C₂

598

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

599

C₃H₈

Propane

¹A₁

C_2v

600

Si₃H₈

trisilane

601

LiCN

lithium cyanide

¹Σ

C*V LiCN

602

LiCN

lithium cyanide

¹A^'

C_s

603

LiCN

lithium cyanide

¹Σ

C*V LiNC

604

KCN

Potassium cyanide

¹A^'

C_s

605

ZnCN

Zinc monocyanide

²Σ

C_∞v

606

ZnNC

Zinc isocyanide

²Σ

C_∞v

607

AlCN

Aluminum monocyanide

608

AlNC

Aluminum isocyanide

609

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

610

CNN

Diazocarbene

611

NCN

Cyanoimidogen

³Σ_g

D_∞h

612

NCN

Cyanoimidogen

¹Σ_g

D_∞h

613

N₃

azide radical

²Π_g

D_∞h

614

N₃⁺

azide cation

³Σ_g

D_∞h

615

N₃⁺

azide cation

³Σ

C_∞v

616

HCCN

cyanomethylene

³A^"

C_s

617

HCCN

cyanomethylene

³Σ

C_∞v

618

HCCN

cyanomethylene

619

HN₃

hydrogen azide

¹A^'

C_s

620

HN₃⁺

Hydrazoic acid cation

621

HNCNH

diiminomethane

¹A

C₂

622

CH₂N₂

diazirine

¹A₁

C_2v

623

CH₂NN

diazomethane

¹A₁

C_2v

624

NH₂CN

cyanamide

¹A₁

C_2v

625

HNNNH⁺

1,2-Triazadienium

626

NH₂NN⁺

hydrazoic acid, protonated

627

CH₃CN

Acetonitrile

¹A₁

C_3v

628

CH₃CN^-

acetonitrile anion

²E

C_3v

629

CH₃CN^-

acetonitrile anion

²A^'

C_s

630

CH₃CN⁺

Acetonitrile cation

²E

C_3v

631

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

632

CH₃NC

methyl isocyanide

¹A₁

C_3v

633

CHNCH₂

2H-Azirine

634

CHNHCH

1H-Azirine

635

H₂CCNH

Ethenimine

636

H₂CNCH

methyleneaminomethylene

637

HCCNH₂

Ethynamine

638

HCNCH₂⁺

2H-Azirine cation

639

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

640

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

641

NH₂CNH⁺

cyanamide, cn protonated

642

NH₃CN⁺

cyanamide, amine protonated

643

CH₂CHNH

vinylazine

²A^"

CS cis

644

CH₂CHNH

vinylazine

²A^"

CS trans

645

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

646

NHCHNH₂

aminomethanimine

¹A

C₁

647

C₂H₅N

Aziridine

¹A^'

C₁

648

CH₂CHNH₂

aminoethene

¹A

C₁

649

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

650

CH₃CHNH

ethanimine

¹A^'

CS NH up

651

CH₃CHNH

ethanimine

¹A^'

CS NH down

652

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

653

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

654

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

655

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

656

CH₃CH₂NH₂

Ethylamine

657

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

658

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

659

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

660

Li₂O

dilithium oxide

¹Σ_g

D_∞h

661

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

662

Na₂O

disodium monoxide

¹A₁

C_2v

663

Na₂S

Sodium sulfide

664

Na₂S

Sodium sulfide

665

LiO₂

Lithium dioxide

666

NaO₂

Sodium superoxide

667

CCO

Dicarbon monoxide

³Σ

C_∞v

668

CCO

Dicarbon monoxide

¹Π

C_∞v

669

CNO^-

fulminate

¹Σ

C_∞v

670

NCO

isocyanato radical

²Π

C_∞v

671

NCO^-

cyanate

¹Σ

C_∞v

672

BO₂

Boron dioxide

²A^'

D_∞h

673

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

674

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

675

N₂O

Nitrous oxide

¹Σ

C_∞v

676

N₂O^-

Nitrous oxide anion

²A^'

C_s

677

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

678

CO₂

Carbon dioxide

¹Σ_g

D_∞h

679

CO₂^-

Carbon dioxide anion

²A₁

C_2v

680

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

681

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

682

OCS

Carbonyl sulfide

¹Σ

C_∞v

683

CS₂

Carbon disulfide

¹Σ_g

D_∞h

684

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

685

OCSe

Carbonyl selenide

¹Σ

C_∞v

686

SCSe

Carbon sulfide selenide

687

SCTe

Carbon sulfide Telluride

688

NO₂

Nitrogen dioxide

²A₁

C_2v

689

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

690

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

691

NSO

sulfinyl amidogen

692

SNO

Nitrogen oxide sulfide

693

O₃

Ozone

¹A₁

C_s

694

O₃^-

Ozone anion

²B₁

C_2v

695

O₃⁺

Ozone cation

²A₁

C_2v

696

SO₂

Sulfur dioxide

¹A₁

C_2v

697

SSO

Disulfur monoxide

¹A^'

C_s

698

S₃

Sulfur trimer

¹A₁

C_2v

699

S₃

Sulfur trimer

700

S₃⁺

Sulfur trimer cation

²B₂

C_2v

701

SeO₂

Selenium dioxide

¹A₁

C_2v

702

TeO₂

Tellurium Dioxide

703

HCCO

ketenyl radical

²Π

C_∞v

704

HCCO

ketenyl radical

²A^"

C_s

705

HCNO

fulminic acid

¹Σ

C_∞v

706

HCNO

fulminic acid

¹A^'

C_s

707

HNCO

Isocyanic acid

¹A^'

C_s

708

HOCN

cyanic acid

¹A^'

C_s

709

HNCS

Isothiocyanic acid

710

HNCS

Isothiocyanic acid

711

HSCN

thiocyanic acid

¹A^'

C_s

712

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

713

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

714

HCOO

formate neutral radical

²A^'

C_s

715

HOCO

Hydrocarboxyl radical

¹A^'

cis

716

HOCO

Hydrocarboxyl radical

¹A^'

trans

717

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

718

HNO₂

Nitrous acid

¹A^'

C_s

719

HNO₂⁺

nitrous acid cation

²A^'

C_s

720

O₃H⁺

protonated ozone

¹A^'

C_s

721

O₃H⁺

protonated ozone

722

C₂H₂O

Oxirene

¹A₁

C_2v

723

CH₂CO

Ketene

¹A₁

C_2v

724

CH₂CO⁺

Ketene cation

²B₁

C_2v

725

HCCOH

ethynol

¹A^'

C_s

726

CH₂CS

Thioketene

727

Be(OH)₂

Beryllium hydroxide

728

Be(OH)₂

Beryllium hydroxide

729

Be(OH)₂

Beryllium hydroxide

730

NH₂NO

Nitrosamide

¹A

C₁

731

CH₂O₂

Dioxirane

¹A₁

C_2v

732

H₂COO

Dioxymethyl radical

²A^'

C_s

733

H₂COO⁺

dioxymethyl cation

²A^'

C_s

734

HCOOH

Formic acid

¹A^'

C_s

735

HCOOH

Formic acid

736

H₂O₃

Hydrogen trioxide

¹A

C₂

737

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

738

BH₃CO

Borane carbonyl

¹A₁

C_3v

739

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

740

CH₂CHO

Vinyloxy radical

²A^"

C_s

741

CH₂COH⁺

ketene, protonated

742

CH₃CO

Acetyl radical

²A^'

C_s

743

CH₃CO⁺

acetyl cation

¹A₁

C_3v

744

CH₂NOH

formaldoxime

¹A^'

C_s

745

CH₃NO

nitrosomethane

¹A^'

C_s

746

CHONH₂

formamide

¹A^'

Planar

747

CHONH₂

formamide

¹A

Non-Planar

748

CNOH₃

1,2-oxaziridine

¹A

C₁

749

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

750

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

751

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

752

CHSNH₂

thioformamide

753

NHCHSH

Methanimidothioic acid

754

CH₂OOH

CH2OOH radical

²A

C₁

755

CH₃OO^-

methylperoxy anion

¹A^'

C_s

756

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

757

C₂H₄O

Ethylene oxide

¹A₁

C_2v

758

C₂H₄O⁺

ethylene oxide cation

759

CH₂CHOH

ethenol

¹A^'

C_s

760

CH₃CHO

Acetaldehyde

¹A^'

C_s

761

CH₃CHO⁺

acetaldehyde cation

762

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

763

C₂H₄S

Thiirane

¹A₁

C_2v

764

CH₂CHSH

Ethenethiol

765

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

766

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

767

NH₂CHOH⁺

Formamide, O-protonated

768

CH₂(OH)₂

methanediol

¹A

C₂

769

CH₃OOH

Methyl peroxide

¹A

C₁

770

CH₃SSH

Hydrogen methyl disulfide

771

HSCH₂SH

Methanedithiol

772

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

773

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

774

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

775

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

776

CH₃CH₂O

Ethoxy radical

²A^'

C_s

777

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

778

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

779

CH₃OCH₂

methoxymethyl radical

²A

C₁

780

NH₂CH₂OH

aminomethanol

781

CH₃CH₂OH

Ethanol

¹A^'

C_s

782

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

783

CH₃CH₂SH

ethanethiol

¹A^'

C_s

784

CH₃CH₂SH

ethanethiol

¹A

C₁

785

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

786

CH₃SCH₃⁺

dimethyl sulfide cation

787

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

788

H₂OCH₃OH

water methanol dimer

¹A

C₁

789

CNF

iso cyanogen fluoride

¹Σ

C_∞v

790

FCN

Cyanogen fluoride

¹Σ

C_∞v

791

BrCN

Cyanogen bromide

¹Σ

C_∞v

792

ICN

Cyanogen iodide

¹Σ

C_∞v

793

FBO

Boron monofluoride monoxide

794

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

795

BeBr₂

Beryllium bromide

796

CaBr₂

Calcium dibromide

797

FCO

Carbonyl fluoride

²A^'

C_s

798

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

799

BF₂

Boron difluoride radical

²A₁

C_2v

800

FNO

Nitrosyl fluoride

¹A^'

C_s

801

ClNO

Nitrosyl chloride

¹A^'

C_s

802

OPCl

Phosphorus oxychloride

803

CF₂

Difluoromethylene

¹A₁

D_∞h

804

CF₂

Difluoromethylene

³B₁

C_2v

805

CF₂^-

Difluoromethylene anion

²B₁

C_2v

806

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

807

SiF₂

Silicon difluoride

¹A₁

C_2v

808

GeCl₂

Germanium dichloride

¹A₁

C_2v

809

FOO

Dioxygen monofluoride radical

²A^"

C_s

810

FOO⁺

Fluorine dioxide cation

811

OClO

Chlorine dioxide

²B₁

D_∞h

812

OClO^-

Chlorine dioxide anion

¹A^'

C_s

813

BrOO

Bromine dioxide

814

OBrO

Bromine dioxide radical

²B₁

C_2v

815

NF₂

Difluoroamino radical

²B₁

C_2v

816

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

817

PF₂

Phosphorus difluoride

818

PF₂⁺

Phosphorus difluoride cation

819

F₂O

Difluorine monoxide

¹A₁

C_2v

820

SF₂

sulfur difluoride

¹A₁

C_2v

821

SeF₂

Selenium difluoride

822

SeCl₂

Selenium Dichloride

823

SBr₂

Sulfur dibromide

824

SeBr₂

Selenium dibromide

825

F₃^-

trifluoride anion

¹Σ_g

D_∞h

826

Br₃^-

tribromide anion

827

I₃^-

triiodide

828

SFCl

Sulfur chloride fluoride

829

HCCF

Fluoroacetylene

¹Σ

C_∞v

830

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

831

HFCO

formyl fluoride

¹A^'

C_s

832

HFCO⁺

formyl fluoride cation

²A^'

C_s

833

BHF₂

Difluoroborane

¹A₁

C_2v

834

CHF₂

difluoromethyl radical

²A

C_s

835

CHF₂⁺

difluoromethyl cation

836

CHFCl

Chlorofluoromethyl radical

837

CHFCl⁺

Chlorofluoromethyl cation

838

CHCl₂⁺

dichloromethyl cation

839

CHBr₂

dibromomethyl radical

840

NHF₂

difluoramine

841

NHCl₂

dichloroamine

842

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

843

SiH₂F₂

difluorosilane

844

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

845

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

846

CH₂FI

fluoroiodomethane

847

CH₂Br₂

dibromomethane

¹A₁

C_2v

848

CH₂ClI

chloroiodomethane

849

CH₂I₂

Diiodomethane

850

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

851

CH₃MgBr

Methyl Magnesium Bromide

852

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

853

C₂H₃I

Vinyl iodide

854

CH₂FOH

fluoromethanol

855

CHClCH₃

1-chloroethyl radical

²A

C₁

856

C₂H₅F

fluoroethane

¹A^'

C_s

857

C₂H₅Br

Ethyl bromide

¹A^'

C_s

858

C₂H₅I

Ethyl iodide

859

XeF₂

Xenon difluoride

860

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

861

C₄

Carbon tetramer

³Σ_g

D_∞h

862

C₄

Carbon tetramer

863

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

864

C₄H₂

Diacetylene

¹Σ_g

D_∞h

865

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

866

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

867

C₄H₄

cyclobutadiene

¹A_g

D_2h

868

C₄H₄

Tetrahedrane

869

H₂CCCCH₂

Butatriene

¹A_g

D_2h

870

C₄H₆

1-Methylcyclopropene

¹A

C₁

871

C₄H₆

Cyclobutene

¹A₁

C_2v

872

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

873

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

874

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

875

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

876

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

877

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

878

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

879

C₄H₈

methylcyclopropane

¹A^'

C_s

880

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

881

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

882

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

883

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

884

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

885

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

886

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

887

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

888

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

889

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

890

Li₃N

trilithium nitride

¹A^'

D_3h

891

Li₃N

trilithium nitride

¹A₁

C_3v

892

C₂N₂

Cyanogen

¹Σ_g

D_∞h

893

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

894

As₄

Arsenic tetramer

¹A₁

T_d

895

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

896

H₂CNCN

cyanamide, methylene

897

HNCCNH

Ethenediimine

898

C₃H₃N

acrylonitrile

¹A^'

C_s

899

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

900

CH₃N₃

methyl azide

¹A^'

C_s

901

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

902

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

903

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

904

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

905

C₂H₅CN

ethyl cyanide

¹A^'

C_s

906

CH₅N₃

Guanidine

¹A

C₁

907

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

908

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

909

H₂NCHCHNH₂

diaminoethylene

910

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

911

CH₆N₃⁺

guanidinium

¹A₁

D₃

912

C₃H₇N

Cyclopropylamine

¹A^'

C₁

913

CH₇N₃

triaminomethane

914

C₄H₈

cyclobutane

¹A₁

D_2d

915

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

916

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

917

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

918

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

919

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

920

N(SiH₃)₃

trisilylamine

921

(CH₃)₃NH⁺

protonated trimethyl amine

922

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

923

K₂O₂

dipotassium dioxide

924

C₃O

Tricarbon monoxide

¹Σ

C_∞v

925

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

926

ONNO

NO dimer

¹A_g

trans C2H

927

ONNO

NO dimer

¹A₁

cis C2V

928

CS₃^--

Carbonotrithioate

929

NO₃

Nitrogen trioxide

²B₂

one short, two long

930

NO₃^-

nitrate anion

¹A₁^'

D_3h

931

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

932

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

933

SO₃

Sulfur trioxide

¹A₁^'

D_3h

934

SO₃^--

Sulfate dianion

935

S₄

Sulfur tetramer

936

S₄

Sulfur tetramer

937

S₄

Sulfur tetramer

938

TeO₃

Tellurium trioxide

939

HCO₃^-

bicarbonate anion

940

HNO₃

Nitric acid

¹A^'

C_s

941

NH₂NO₂

nitramide

¹A^'

C_s

942

C₃H₂O

Propadienal

943

C₃H₂O

Propadienal

944

C₂H₂O₂

Ethanedial

¹A_g

C_2h

945

H₂CO₃

Carbonic acid

¹A₁

C_2v

946

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

947

C₂H₃NO

Nitrosoethylene

948

CH₃NCO

methylisocyante

949

HOCH₂CN

cyanomethanol

950

CH₃NO₂

Methane, nitro-

¹A^'

C_s

951

CH₃ONO

Methyl nitrite

¹A^'

C₁

952

NH₂COOH

Carbamic acid

¹A^'

C_s

953

NH₂COOH

Carbamic acid

¹A

C₁

954

H₃BO₃

Boric acid

¹A^'

C_3h

955

H₃AlO₃

Aluminum hydroxide

956

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

957

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

958

C₃H₄O

Cyclopropanone

¹A₁

C_2v

959

C₃H₄O

Methylketene

¹A^'

C_s

960

CH₂CHCHO

Acrolein

¹A^'

C_s

961

CH₂CHCHO

Acrolein

962

NH₂CONH₂

Urea

¹A

C₂

963

NH₂CONH₂

Urea

¹A^'

C_s

964

NH₂CONH₂

Urea

¹A₁

C_2v

965

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

966

CH₃COOH

Acetic acid

¹A^'

C_s

967

CH₃OCHO

methyl formate

¹A^'

C_s

968

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

969

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

970

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

971

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

972

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

973

HCOOHH₂O

Formic acid water dimer

¹A

C₁

974

CH₃COCH₂

Acetonyl radical

²A^"

C_s

975

CH₂C(OH)NH₂

1-amino vinyl alchohol

976

CH₃C(OH)=NH

Ethaninidic acid

977

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

978

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

979

CH₃CONH₂

Acetamide

¹A^'

C₁

980

HCONHCH₃

N-methylformamide

¹A^'

CS cis

981

HCONHCH₃

N-methylformamide

¹A^'

CS trans

982

CH₃CSNH₂

Ethanethioamide

983

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

984

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

985

C₂H₅OO

ethylperoxy radical

²A^'

C_s

986

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

987

C₃H₅OH

Cyclopropanol

¹A

C₁

988

C₃H₆O

2-Propen-1-ol

¹A

C₁

989

C₃H₆O

Acetone enol

¹A^'

C_s

990

C₃H₆O

Oxetane

¹A₁

C_2v

991

C₃H₆O

Oxetane

¹A^'

C_s

992

C₃H₆O

Propylene oxide

¹A

C₁

993

CH₃CH₂CHO

Propanal

¹A^'

C_s

994

CH₃COCH₃

Acetone

¹A₁

C_2v

995

CH₃COCH₃^-

acetone anion

²A^'

C_s

996

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

997

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

998

CH₃OOCH₃

dimethylperoxide

¹A

C₂

999

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1000

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1001

C₃H₇OH

1-Propanol

¹A^'

C_s

1002

C₃H₇OH

1-Propanol

1003

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1004

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1005

Li₂F₂

Lithium fluoride dimer

1006

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1007

FNO₂

Nitryl fluoride

¹A₁

C_2v

1008

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1009

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1010

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1011

CF₂O

Carbonic difluoride

¹A₁

C_2v

1012

CF₂O⁺

Carbonic difluoride cation

1013

BF₃

Borane, trifluoro-

¹A^'

D_3h

1014

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1015

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1016

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1017

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1018

BF₃⁺

boron trifluoride cation

1019

BClF₂

Chlorodifluoroborane

1020

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1021

BCl₃⁺

Boron Trichloride cation

1022

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1023

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1024

CF₃

Trifluoromethyl radical

²A₁

C_3v

1025

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1026

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1027

CF₂Cl

difluorochloromethyl radical

1028

CFCl₂

dichlorofluoromethyl radical

1029

CBr₃

tribromomethyl radical

1030

FOOF

Perfluoroperoxide

¹A

C₂

1031

SSCl₂

Thiothionyl chloride

1032

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1033

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1034

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1035

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1036

NCl₃

nitrogen trichloride

¹A₁

C_3v

1037

SbF₃

Antimony Trifluoride

1038

SbCl₃

Antimony Trichloride

1039

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1040

NI₃

Nitrogen triiodide

1041

PI₃

Phosphorus triiodide

1042

IF₃

iodone trifluoride

1043

HClO₃

Chloric Acid

¹A^'

C_s

1044

HClO₃

Chloric Acid

¹A

C₁

1045

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1046

SiHF₃

trifluorosilane

1047

CHCl₃

Chloroform

¹A₁

C_3v

1048

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1049

CHFClBr

fluorochlorobromomethane

¹A

C₁

1050

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1051

CHF₂I

difluoroiodomethane

1052

CHBr₂F

dibromofluoromethane

1053

CHFClI

fluorochloroiodomethane

1054

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1055

AsF₃H⁺

Arsenic trifluoride, protonated

1056

C₂H₂F₂

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

¹A_g

C_2h

1057

C₂H₂F₂

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

¹A₁

C_2v

1058

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1059

CHBrCHBr

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

1060

CHBrCHBr

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

1061

CH₃COF

Acetyl fluoride

¹A^'

NULL

1062

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1063

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1064

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1065

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1066

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1067

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1068

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1069

CH₂CHCH₂F

Allyl Fluoride

1070

CH₂CHCH₂F

Allyl Fluoride

1071

CH₃CHCHF

trans-1-Fluoro-1-propene

1072

CH₂FCH₂OH

2-fluoroethanol

1073

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1074

CH₂FCH₂CH₃

1-Fluoropropane

1075

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1076

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1077

B₅H₉

pentaborane9

1078

C₅H₄

pentatetraene

1079

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1080

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1081

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1082

C₅H₆

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

¹A^'

C_s

1083

C₅H₆

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

¹A^'

C_s

1084

C₅H₆

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

¹A^'

C_s

1085

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1086

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1087

C₅H₆

Propellane

¹A₁

D_3h

1088

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1089

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1090

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1091

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1092

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1093

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1094

C₅H₈

1,4-Pentadiene

¹A

C₂

1095

C₅H₈

1-pentyne

¹A^'

C_s

1096

C₅H₈

2,3-Pentadiene

¹A

C₁

1097

C₅H₈

Bicyclo[1.1.1]pentane

1098

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1099

C₅H₈

Cyclopentene

¹A^'

C_s

1100

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1101

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1102

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1103

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1104

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1105

C₅H₁₀

Cyclopentane

¹A

C₁

1106

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1107

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1108

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1109

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1110

C₅H₁₂

Pentane

¹A₁

C_2v

1111

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1112

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1113

C₃H₂N₂

Malononitrile

¹A₁

C_s

1114

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1115

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1116

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1117

C₄H₄N

pyrrolide radical

²A₂

C_2v

1118

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1119

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1120

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1121

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1122

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1123

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1124

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1125

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1126

C₄H₅N

Pyrrole

¹A₁

C_2v

1127

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1128

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1129

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1130

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1131

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1132

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1133

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1134

C₅H₈

Spiropentane

¹A₁

D_2d

1135

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1136

C₄H₉N

Pyrrolidine

¹A^'

C_s

1137

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1138

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1139

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1140

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1141

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1142

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1143

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1144

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1145

B₂O₃

diboron trioxide

1146

B₂O₃

diboron trioxide

1147

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1148

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1149

HOONO₂

peroxy nitric acid

¹A

C₁

1150

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1151

CHOCOOH

oxo acetic acid

¹A^'

C_s

1152

CHOOCHO

diformyl ether

1153

C₃H₃NO

Isoxazole

¹A^'

C_s

1154

C₃H₃NO

Oxazole

¹A^'

C_s

1155

C₃H₃NS

Thiazole

1156

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1157

C₄H₄O

Furan

¹A₁

C₂

1158

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1159

C₄H₄Se

selenophene

1160

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1161

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1162

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1163

HOCHCCHOH

allenediol

¹A

C₂

1164

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1165

C₂H₄O₃

trioxolane124

¹A

C₂

1166

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1167

CH₂CHCONH₂

Acrylamide

¹A

C_s

1168

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1169

H₂NCH₂COOH

Glycine

¹A^'

C_s

1170

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1171

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1172

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1173

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1174

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1175

CH₂CHSCHCH₂

Divinyl sulfide

1176

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1177

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1178

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1179

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1180

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1181

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1182

C₃H₇NO

dimethylformamide

¹A^'

C_s

1183

C₃H₇NO

Propanamide

¹A^'

C₁

1184

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1185

C₄H₈O

Cyclobutanol

¹A^'

C₁

1186

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1187

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1188

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1189

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1190

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1191

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1192

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1193

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1194

C₃H₈O₂

Propylene glycol

¹A

C₁

1195

C₄H₁₀O

1-Butanol

¹A^'

C_s

1196

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1197

C₄H₁₀O

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

¹A

C₁

1198

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1199

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1200

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1201

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1202

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1203

C₄H₉SH

1-Butanethiol

1204

FNO₃

Fluorine nitrate

¹A^'

C_s

1205

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1206

CF₄

Carbon tetrafluoride

¹A₁

T_d

1207

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1208

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1209

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1210

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1211

CCl₄

Carbon tetrachloride

¹A₁

T_d

1212

CBrCl₂F

bromodichlorofluoromethane

1213

CBr₂ClF

dibromochlorofluoromethane

1214

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1215

CCl₃I

trichloroiodomethane

1216

CFClBrI

fluorochlorobromoiodomethane

1217

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1218

CF₂I₂

difluorodiiodomethane

1219

CBr₄

Carbon tetrabromide

¹A₁

T_d

1220

CCl₂I₂

dichlorodiiodomethane

1221

GeBr₄

Germanium tetrabromide

1222

CI₄

tetraiodomethane

1223

SiI₄

silicon tetraiodide

1224

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1225

SeF₄

Selenium tetrafluoride

1226

SCl₄

Sulfur tetrachloride

1227

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1228

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1229

CF₃OH

trifluoromethanol

¹A^'

C_s

1230

CH₂ClCCCl

1,3-dichloropropyne

1231

CHCl₂CCH

3,3-dichloropropyne

1232

CHCl₂CHO

dichloroacetaldehyde

1233

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1234

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1235

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1236

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1237

CH₂FCH₂CH₂F

1,3-difluoropropane

1238

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1239

XeF₄

Xenon tetrafluoride

1240

C₂H₂N₂O

Furazan

1241

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1242

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1243

C₆H₄

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

¹A_g

C_s

1244

C₆H₄

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

¹A₁

C_2v

1245

C₆H₄

Benzyne

¹A₁

C_2v

1246

C₆H₅

phenyl

²A₁

C_2v

1247

C₆H₅^-

phenyl anion

¹A₁

C_2v

1248

C₆H₆

Prismane

1249

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1250

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1251

C₆H₆

Benzene

¹A_1g

D_6h

1252

C₆H₆

Benzvalene

¹A₁

C_2v

1253

C₆H₆

Dewar Benzene

1254

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1255

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1256

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1257

C₆H₈

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

¹A_g

C_s

1258

C₆H₈

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

¹A^'

C_2h

1259

C₆H₈

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

¹A₁

C_2v

1260

C₆H₈

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

¹A₁

C_2v

1261

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1262

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1263

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1264

C₆H₈

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

¹A_g

D_2h

1265

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1266

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1267

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1268

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1269

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1270

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1271

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1272

C₆H₁₀

1-Hexyne

¹A^'

C_s

1273

C₆H₁₀

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

¹A_g

C_2h

1274

C₆H₁₀

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

¹A^'

C_s

1275

C₆H₁₀

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

¹A^'

C_s

1276

C₆H₁₀

2-Hexyne

¹A^'

C₁

1277

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1278

C₆H₁₀

cyclohexene

¹A

C₂

1279

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1280

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1281

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1282

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1283

C₆H₁₂

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

¹A^'

C_s

1284

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1285

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1286

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1287

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1288

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1289

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1290

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1291

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1292

C₆H₁₂

Cyclohexane

¹A

twist boat

1293

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1294

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1295

C₆H₁₂

hex-1-ene

¹A^'

C_s

1296

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1297

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1298

C₆H₁₄

Hexane

¹A_g

C_2h

1299

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1300

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1301

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1302

N₃P₃

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

1303

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1304

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1305

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1306

CH₃N₅

5-Aminotetrazole

¹A

C₁

1307

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1308

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1309

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1310

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1311

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1312

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1313

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1314

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1315

C₅H₅N

Pyridine

¹A₁

C_2v

1316

B₃N₃H₆

borazine

¹A₁^'

D_3h

1317

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1318

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1319

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1320

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1321

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1322

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1323

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1324

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1325

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1326

C₅H₉N

Pentanenitrile

¹A^'

C_s

1327

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1328

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1329

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1330

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1331

C₅H₁₁N

Piperidine

¹A^'

NH axial

1332

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1333

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1334

C₂O₄^--

oxalate anion

¹A_g

D_2h

1335

C₂O₄^--

oxalate anion

¹A₁

D_2d

1336

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1337

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1338

C₃H₂O₃

vinylene carbonate

1339

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1340

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1341

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1342

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1343

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1344

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1345

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1346

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1347

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1348

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1349

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1350

C₅H₆O

2H-Pyran

1351

C₅H₆O

2-methylfuran

¹A^'

C_s

1352

C₅H₆O

3-Methylfuran

¹A^'

C_s

1353

C₅H₆O

Pentadienal

1354

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1355

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1356

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1357

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1358

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1359

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1360

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1361

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1362

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1363

C₄H₇NO

Methacrylamide

¹A

C₁

1364

C₄H₇NO

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

¹A^'

C₁

1365

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1366

C₃H₇ONO

Propyl nitrite

¹A

C₁

1367

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1368

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1369

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1370

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1371

NH₂COOC₂H₅

Urethane

¹A

C₁

1372

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1373

C₅H₈O

Cyclopentanone

¹A

C₂

1374

C₅H₈O

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

¹A

C₁

1375

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1376

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1377

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1378

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1379

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1380

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1381

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1382

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1383

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1384

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1385

C₄H₉NO

Butanamide

¹A

C₁

1386

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1387

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1388

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1389

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1390

C₅H₁₀O

2-Pentanone

¹A

C₁

1391

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1392

C₅H₁₀O

Cyclopentanol

¹A

C₁

1393

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1394

C₅H₁₀O

Pentanal

¹A^'

C₁

1395

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1396

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1397

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1398

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1399

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1400

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1401

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1402

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1403

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1404

C₅H₁₂O

2-Pentanol

¹A

C₁

1405

C₅H₁₂O

3-Pentanol

¹A

C₁

1406

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1407

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1408

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1409

C₄F₂

difluorobutadiyne

1410

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1411

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1412

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1413

C₂ClF₃

Ethene, chlorotrifluoro-

1414

C₂Br₄

tetrabromoethene

1415

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1416

SiF₅^-

silicon pentafluoride anion

1417

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1418

IF₅

pentafluoroiodine

1419

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1420

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1421

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1422

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1423

CHCl₂CHCl₂

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

1424

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1425

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1426

C₄H₈O₂

Butanoic acid

¹A

C₁

1427

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1428

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1429

C₆H₅CH₃

toluene

¹A^'

C_s

1430

C₇H₈

Norbornadiene

¹A₁

C_2v

1431

C₇H₁₂

Norbornane

¹A₁

C_2v

1432

C₇H₁₄

cycloheptane

¹A

C₂

1433

C₇H₁₆

2-methylhexane

¹A

C₁

1434

C₇H₁₆

3-methylhexane

¹A

C₁

1435

C₇H₁₆

heptane

¹A₁

C_2v

1436

CH(CN)₃

tricyanomethane

1437

HN=C=C(CN)₂

Dicyanoketenimine

1438

C₆H₅NH₂

aniline

¹A^'

C_s

1439

C₆H₁₃N

cyclohexanamine

¹A

C₁

1440

C₆H₁₅N

triethylamine

¹A

C₃

1441

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1442

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1443

C₅H₄O₂

furfural

¹A^'

OCCO cis

1444

C₅H₄O₂

furfural

¹A^'

OCCO trans

1445

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1446

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1447

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1448

C₅H₅NO

2-Pyridinol

¹A^'

C_s

1449

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1450

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1451

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1452

C₅H₅NO

3-Pyridinol

¹A^'

C_s

1453

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1454

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1455

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1456

C₆H₅OH

phenol

¹A^'

C_s

1457

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1458

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1459

C₅H₈O₂

Acetylacetone

¹A

C₂

1460

C₇H₁₀

Norbornene

1461

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1462

C₆H₁₂O

Oxepane

1463

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1464

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1465

F₂CCCF₂

tetrafluoroallene

1466

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1467

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1468

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1469

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1470

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1471

C₈H₆

Calicene

¹A₁

C_2v

1472

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1473

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1474

C₈H₆

Pentalene

¹A_g

C_2h

1475

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1476

C₈H₈

cubane

¹A_1G

O_h

1477

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1478

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1479

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1480

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1481

C₈H₁₆

cyclooctane

¹A₁

D_4d

1482

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1483

C₈H₁₈

Octane

¹A_G

C_2h

1484

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1485

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1486

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1487

S₄N₄

Tetrasulfur tetranitride

1488

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1489

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1490

C₆H₅OCH₃

Anisole

¹A^'

C_s

1491

C₅H₉NO₂

Proline

¹A

C₁

1492

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1493

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1494

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1495

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1496

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1497

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1498

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1499

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1500

C₆H₄Cl₂

1,4-dichlorobenzene

1501

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1502

C₉H₈

Indene

¹A^'

C_s

1503

C₉H₈

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

¹A₁

D_2d

1504

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1505

C₉H₂₀

Nonane

¹A₁

C_2v

1506

C(CN)₄

tetracyanomethane

¹A₁

T_d

1507

C₅H₄N₄

purine

¹A

C_s

1508

C₈H₇N

Indole

¹A^'

C_s

1509

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1510

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1511

C₆H₅COOH

benzoic acid

¹A^'

C_s

1512

CH₃COC₆H₅

acetophenone

¹A

C₁

1513

C₃F₆

hexafluoropropene

1514

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1515

C₈H₁₈O

1-Octanol

1516

C₁₀H₈

Azulene

¹A₁

C_2v

1517

C₁₀H₈

naphthalene

¹A_g

D_2h

1518

C₁₀H₁₀

bullvalene

1519

C₁₀H₁₆

adamantane

¹A₁

T_d

1520

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1521

C₁₀H₂₂

Decane

¹A_G

C_2h

1522

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1523

C₄F₆

perfluorobutadiene

¹A

C₂

1524

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1525

C₃F₈

perfluoropropane

¹A₁

C_2v

1526

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1527

C₁₂H₈

biphenylene

¹A_g

D_2h

1528

C₁₂H₁₀

Heptalene

¹A

C₂

1529

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1530

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1531

S₂F₁₀

disulphur decafluoride

1532

C₁₃H₁₀

Fluorene

1533

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1534

C₁₄H₁₄

Bibenzyl

¹A

C₂

1535

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1536

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1537

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1538

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1539

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1540

C₆₀

Buckminsterfullerene

¹A_G

I_h

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	H₃⁺	hydrogen trimer cation	h3+
5	HeH	Helium hydride	heh
6	Na^-	Sodium atom anion	na-
7	Na⁺	Sodium atom cation	na+
8	K^-	Potassium atom anion	k-
9	K⁺	Potassium atom cation	k+
10	Cu	Copper atom	cu
11	Cu^-	Copper atom anion	cu-
12	Cu⁺	Copper atom cation	cu+
13	NaH	sodium hydride	nah
14	NaH^-	sodium hydride anion	nah-
15	KH	Potassium hydride	kh
16	KH⁺	Potassium hydrogen cation	kh+
17	CuH	Copper monohydride	cuh
18	Mg	Magnesium atom	mg
19	Ca	Calcium atom	ca
20	Zn	Zinc atom	zn
21	Zn^-	Zinc atom anion	zn-
22	Zn⁺	Zinc atom cation	zn+
23	MgH^-	magnesium monohydride anion	mgh-
24	MgH⁺	magnesium monohydride cation	mgh+
25	CaH⁺	Calcium monohydride cation	cah+
26	TiH	Titanium monohydride	tih
27	ZnH	Zinc monohydride	znh
28	MgH₂	magnesium dihydride	mgh2
29	CaH₂	Calcium Hydride	cah2
30	ZnH₂	Zinc hydride	znh2
31	Sc	Scandium atom	sc
32	Sc⁺	Scandium cation	sc+
33	AlH	aluminum monohydride	alh
34	ScH	Scandium monohydride	sch
35	ScH⁺	Scandium monohydride cation	sch+
36	AlH₂	aluminum dihydride	alh2
37	AlH₂^-	aluminum dihydride anion	alh2-
38	AlH₂⁺	aluminum dihydride cation	alh2+
39	AlH₃	aluminum trihydride	alh3
40	ScH₃	Scandium trihydride	sch3
41	GaH₃	Gallium trihydride	gah3
42	AlH₄^-	Aluminum tetrahydride anion	alh4-
43	Si	Silicon atom	si
44	Ti	Titanium atom	ti
45	Ti^-	Titanium atom anion	ti-
46	Ti⁺	Titanium atom cation	ti+
47	SiH^-	silicon monohydride anion	sih-
48	SiH⁺	silicon monohydride cation	sih+
49	GeH⁺	Germaniun monohyrdide cation	geh+
50	SiH₂	silicon dihydride	sih2
51	SiH₂^-	silicon dihydride anion	sih2-
52	SiH₂⁺	silicon dihydride cation	sih2+
53	GeH₂^-	germylene anion	geh2-
54	SiH₃^-	Silyl anion	sih3-
55	V⁺	Vanadium atom cation	v+
56	PH^-	phosphorus monohydride anion	ph-
57	AsH⁺	Arsenic monohydride cation	ash+
58	PH₂^-	Phosphino anion	ph2-
59	PH₂⁺	Phosphino cation	ph2+
60	AsH₂⁺	Arsenic dihydride cation	ash2+
61	PH₄⁺	phosphonium cation	ph4+
62	S^-	Sulfur atom anion	s-
63	Cr	Chromium atom	cr
64	HS	Mercapto radical	hs
65	HS^-	mercapto anion	sh-
66	HS⁺	sulfur monohydride cation	sh+
67	CrH	Chromium hydride	crh
68	CrH⁺	Chromium hydride cation	crh+
69	D₂S	Hydrogen sulfide-d2	d2s
70	H₂S⁺	Hydrogen sulfide cation	h2s+
71	Cl^-	Chlorine atom anion	cl-
72	Cl⁺	Chlorine atom cation	cl+
73	Mn	Manganese atom	mn
74	DCl	Hydrochloric acid-d	dcl
75	HI⁺	Hydrogen iodide cation	hi+
76	H₂F⁺	dihydrogen fluoride cation	h2f+
77	H₂Cl⁺	dihydrogen monochloride cation	h2cl+
78	H₂I⁺	Iodonium	h2i+
79	Ar	Argon atom	ar
80	Fe	Iron atom	fe
81	Kr	Krypton atom	kr
82	Kr⁺	Krypton cation	kr+
83	NeH	neon hydrogen	neh
84	KrH⁺	Protonated Krypton	krh+
85	H₂Ar	H2 Ar dimer	h2ar
86	Co	Cobalt atom	cobalt
87	Ni	Nickel atom	ni
88	LiK	Lithium Potassium	lik
89	Na₂⁺	sodium diatomic cation	na2+
90	NaK	Sodium Potassium	nak
91	NaK⁺	Sodium Potassium diatomic cation	nak+
92	K₂	Potassium diatomic	k2
93	Cu₂	Copper diatomic	cu2
94	LiMg	Lithium magnesium	limg
95	NaBe	Sodium Beryllium	nabe
96	NaMg	Sodium Magnesium	namg
97	BeMg	Beryllium Magnesium	bemg
98	Mg₂	Magnesium diatomic	mg2
99	Mg₂^-	magnesium diatomic anion	mg2-
100	Mg₂⁺	magnesium diatomic cation	mg2+
101	Ca₂	Calcium diatomic	ca2
102	NaAl	Sodium aluminum	naal
103	BAl	Boron Aluminum	bal
104	Al₂	Aluminum diatomic	al2
105	BGa	Boron Gallium	bga
106	Ga₂	Gallium diatomic	ga2
107	Al₂H₆	dialane	al2h6
108	Ga₂H₆	digallane	ga2h6
109	AlC	Aluminum carbide	alc
110	BSi	Boron silicide	bsi
111	SiC	silicon monocarbide	sic
112	SiC^-	silicon monocarbide anion	sic-
113	Si₂^-	silcon diatomic anion	si2-
114	Ge₂	Germanium diatomic	ge2
115	ZnCH₂	Zinc methylene	znch2
116	CuCH₃	monomethyl copper	cuch3
117	ZnCH₃	Zinc monomethyl	znch3
118	CH₂SiH₂	silaethylene	ch2sih2
119	CH₃SiH₃	methyl silane	ch3sih3
120	GeH₃CH₃	methyl germane	geh3ch3
121	BP	Boron monophosphide	bp
122	GaP	Gallium monophosphide	gap
123	AlN	Aluminum nitride	aln
124	CP	Carbon monophosphide	cp
125	CP^-	carbon monophosphide anion	cp-
126	CP⁺	carbon monophosphide cation	cp+
127	SiN	Silicon nitride	sin
128	SiN^-	silicon mononitride anion	sin-
129	SiN⁺	silicon mononitride cation	sin+
130	SiP^-	Silicon monophosphide anion	sip-
131	SiP⁺	Silicon monophosphide cation	sip+
132	TiN	Titanium mononitride	tin
133	PN^-	phosphorus nitride anion	pn-
134	PN⁺	phosphorus nitride cation	pn+
135	P₂	Phosphorus diatomic	p2
136	P₂^-	phosphorus diatomic anion	p2-
137	AsN	Arsenic mononitride	asn
138	AsP	Arsenic monophosphide	asp
139	SbN	Antimony nitride	sbn
140	As₂	Arsenic diatomic	as2
141	HNB	hydrogen nitrogen boron	hnb
142	HCP	Phosphaethyne	hcp
143	HPO	Hydrogen phosphorus oxide	hpo
144	CH₂PH	Phosphaethene	ch3p
145	P₂H₄	Diphosphine	p2h4
146	CH₃PH₂	Methyl phosphine	ch3ph2
147	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
148	LiS	Lithium monosulfide	lis
149	LiS⁺	Lithium sulfide cation	lis+
150	NaO	sodium monoxide	nao
151	NaO^-	sodium oxide anion	nao-
152	NaO⁺	sodium oxide cation	nao+
153	KO	Potassium monoxide	ko
154	KO⁺	Potassium monoxide cation	ko+
155	NaS	Sodium sulfide	nas
156	CuO	Copper Monoxide	cuo
157	BeS	beryllium sulfide	bes
158	MgO	magnesium oxide	mgo
159	MgS	magnesium sulfide	mgs
160	MgS^-	magnesium sulfide anion	mgs-
161	MgS⁺	magnesium sulfide cation	mgs+
162	CaS	Calcium sulfide	cas
163	ZnO	zinc monoxide	zno
164	ZnS	Zinc sulfide	zns
165	AlO	Aluminum monoxide	alo
166	AlO^-	Aluminum monoxide anion	alo-
167	AlO⁺	aluminum monoxide cation	alo+
168	BS	boron sulfide	bs
169	BS^-	boron monosulfide anion	bs-
170	BS⁺	boron monosulfide cation	bs+
171	AlS	Aluminum sulfide	als
172	AlS^-	aluminum monosulfide anion	als-
173	AlS⁺	aluminum monosulfide cation	als+
174	ScO	Scandium monoxide	sco
175	CS	carbon monosulfide	cs
176	CS^-	carbon monosulfide anion	cs-
177	CS⁺	carbon monosulfide cation	cs+
178	SiO^-	silicon monoxide anion	sio-
179	SiO⁺	silicon monoxide cation	sio+
180	SiS^-	silicon monosulfide anion	sis-
181	SiS⁺	silicon monosulfide cation	sis+
182	TiO	Titanium monoxide	tio
183	CSe^-	Carbon monoselenide anion	cse-
184	CSe⁺	Carbon monoselenide cation	cse+
185	GeO⁺	Germanium monoxide cation	geo+
186	GeS	Germanium monosulfide	ges
187	NS^-	nitrogen sulfide anion	ns-
188	NS⁺	nitrogen sulfide cation	ns+
189	PO	Phosphorus monoxide	po
190	PO^-	phosphorus monoxide anion	po-
191	PO⁺	phosphorus monoxide cation	po+
192	PS^-	phosphorus monosulfide anion	ps-
193	PS⁺	phosphorus monosulfide cation	ps+
194	VO	Vanadium monoxide	vo
195	NSe	Nitrogen monoselenide	nse
196	AsS	Arsenic monosulfide	ass
197	PSe	Phosphorus monoselenide	pse
198	AsSe	Arsenic monoselenide	asse
199	SO^-	sulfur monoxide anion	so-
200	S₂^-	sulfur diatomic anion	s2-
201	S₂⁺	sulfur diatomic cation	s2+
202	SeO^-	selenium monoxide anion	seo-
203	SeO⁺	selenium monoxide cation	seo+
204	SeS^-	selenium monosulfide anion	ses-
205	SeS⁺	selenium monosulfide cation	ses+
206	Se₂^-	selenium diatomic anion	se2-
207	Se₂⁺	selenium diatomic cation	se2+
208	NaOH	sodium hydroxide	naoh
209	KOH	Potassium hydroxide	koh
210	MgOH	magnesium hydroxide	mgoh
211	CaOH	Calcium monohydroxide	caoh
212	HCS^-	Thioformyl anion	hcs-
213	HCS⁺	Thioformyl cation	hcs+
214	HNS	Sulfur imide	hns
215	HNS^-	Sulfur imide anion	hns-
216	HS₂	Thiosulfeno radical	hs2
217	H₂CS⁺	thioformaldehyde cation	h2cs+
218	H₂S₂	Disulfane	h2s2
219	H₂S₂⁺	hydrogen disulfide cation	h2s2+
220	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
221	H₂POH	Phosphinous acid	h2poh
222	H₃PO	Phosphine oxide	h3po
223	CH₃SH⁺	Methanethiol cation	ch3sh+
224	CH₃SH₂⁺	protonated methylsulfide	ch3sh2+
225	NaF	sodium fluoride	naf
226	KF	Potassium Fluoride	kf
227	NaCl	Sodium Chloride	nacl
228	NaCl^-	sodium chloride anion	nacl-
229	NaCl⁺	sodium chloride cation	nacl+
230	KCl	Potassium Chloride	kcl
231	CuF	Copper monofluoride	cuf
232	CuCl	Copper monochloride	cucl
233	NaBr	Sodium Bromide	nabr
234	NaBr^-	sodium bromide anion	nabr-
235	NaBr⁺	sodium bromide cation	nabr+
236	KBr	Potassium Bromide	kbr
237	KI	Potassium Iodide	ki
238	BeCl	beryllium monochloride	becl
239	MgF^-	magnesium fluoride anion	mgf-
240	MgF⁺	magnesium fluoride cation	mgf+
241	CaF	Calcium monofluoride	caf
242	MgCl^-	magnesium monochloride anion	mgcl-
243	MgCl⁺	magnesium monochloride cation	mgcl+
244	CaCl	calcium monochloride	cacl
245	TiCl	Titanium Monochloride	ticl
246	ZnF	Zinc monofluoride	znf
247	ZnF^-	Zinc monofluoride anion	znf-
248	ZnF⁺	Zinc monofluoride cation	znf+
249	ZnCl	Zinc monochloride	zncl
250	BeCl^-	beryllium monochloride anion	becl-
251	BeCl⁺	beryllium monochloride cation	becl+
252	BCl	boron monochloride	bcl
253	AlCl	Aluminum monochloride	alcl
254	ScF	Scandium monofluoride	scf
255	BBr	Boron monobromide	bbr
256	GaF⁺	Gallium monofluoride cation	gaf+
257	GaCl⁺	Gallium monochloride cation	gacl+
258	CCl	carbon monochloride	ccl
259	CCl⁺	carbon monochloride cation	ccl+
260	SiF	silicon monofluoride	sif
261	SiF^-	silicon monofluoride anion	sif-
262	SiF⁺	silicon monofluoride cation	sif+
263	SiCl^-	silicon monochloride anion	sicl-
264	SiCl⁺	silicon monochloride cation	sicl+
265	GeF⁺	Germanium monofluoride cation	gef+
266	NCl⁺	nitrogen monochloride cation	ncl+
267	PF^-	phosphorus monofluoride anion	pf-
268	PF⁺	phosphorus monofluoride cation	pf+
269	PCl^-	phosphorus monochloride anion	pcl-
270	PCl⁺	phosphorus monochloride cation	pcl+
271	AsF	Arsenic monofluoride	asf
272	NBr	nitrogen monobromide	nbr
273	AsCl	Arsenic monochloride	ascl
274	SbF	Antimony monofluoride	sbf
275	SbCl	Antimony monochloride	sbcl
276	ClO^-	chlorine monoxide anion	clo-
277	SF^-	sulfur monofluoride anion	sf-
278	SCl	sulfur monochloride	scl
279	SCl^-	sulfur monochloride anion	scl-
280	BrO^-	Bromine monoxide anion	bro-
281	SeF	Selenium monofluoride	sef
282	SeCl	Selenium monochloride	secl
283	ClF^-	clorine monofluoride anion	clf-
284	Cl₂^-	chlorine diatomic anion	cl2-
285	BrF⁺	bromine fluoride cation	brf+
286	I₂	Iodine diatomic	i2
287	HCCl	Chloromethylene	hccl
288	CHBr	bromomethylene	chbr
289	DOCl	Hypochlorous acid-d	docl
290	HOBr	Hypobromous acid	hobr
291	FHF	Hydrogen difluoride	fhf
292	Cl₂H⁺	Chlorine, protonated	cl2h+
293	H₂F₂	Hydrogen fluoride dimer	h2f2
294	CD₃Cl	methyl chloride d3	cd3cl
295	SiH₃Br	bromosilane	sih3br
296	Ar₂⁺	Argon diatomic cation	ar2+
297	Zn(CH₃)₂	dimethyl zinc	dmz
298	SiH₂(CH₃)₂	dimethylsilane	dms
299	NaCN	Sodium Cyanide	nacn
300	CuCN	Copper cyanide	cucn
301	N₃^-	azide anion	n3-
302	HCNN	diazomethyl radical	hcnn
303	NH₂BHNH₂	diaminoborane	nh2bhnh2
304	CH₃PHCH₃	dimethylphosphine	ch3phch3
305	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
306	Li₂S	dilithium sulfide	li2s
307	SCN	thiocyanato radical	scn
308	SCN^-	thiocyanide anion	scn-
309	NNS	Nitrogen sulfide	nns
310	PPO	Phosphorus oxide phosphide	ppo
311	OCS⁺	Carbonyl sulfide cation	cos+
312	SiO₂	silicon dioxide	sio2
313	CS₂^-	Carbon disulfide anion	cs2-
314	CS₂⁺	Carbon disulfide cation	cs2+
315	TiO₂	Titanium dioxide	tio2
316	SiS₂	Silicon disulfide	sis2
317	GeS₂	Germanium disulfide	ges2
318	CSe₂	Carbon diselenide	cse2
319	PO₂^-	Phosphorus dioxide anion	po2-
320	PO₂⁺	Phosphorus dioxide cation	po2+
321	AsO₂	Aresenic dioxide	aso2
322	SO₂^-	Sulfur dioxide anion	so2-
323	SO₂⁺	Sulfur dioxide cation	so2+
324	S₃^-	Sulfur trimer anion	s3-
325	SeO₂⁺	Selenium dioxide cation	seo2+
326	CS₂H⁺	Carbon disulfide, protonated	cs2h+
327	HCO₂^-	formate anion	hco2-
328	HNNO	nitrosoazane	hnno
329	SO₂H⁺	protonated sulfur dioxide	so2h+
330	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
331	HSSSH	trisulfane	hsssh
332	NaOCH₃	Sodium methoxide	naoch3
333	CH₃CO^-	Acetyl anion	ch3co-
334	CH₃OO	methylperoxy radical	ch3oo
335	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
336	CH₃SeCH₃	dimethylselenide	dmse
337	CuF₂	Copper difluoride	cuf2
338	ZnF₂	Zinc difluoride	znf2
339	ClCN	chlorocyanogen	clcn
340	MgF₂	Magnesium fluoride	mgf2
341	BeCl₂	Beryllium chloride	becl2
342	MgCl₂	Magnesium dichloride	mgcl2
343	CaCl₂	Calcium Chloride	cacl2
344	ZnCl₂	Zinc dichloride	zncl2
345	CaF₂	Calcium difluoride	caf2
346	ClCO	carbonyl monochloride	clco
347	FNS	Thionitrosyl fluoride	fns
348	FSN	Thiazyl fluoride	fsn
349	BrNO	Nitrosyl bromide	brno
350	INO	Nitrosyl iodide	ino
351	CFCl	chlorofluoromethylene	cfcl
352	SiF₂⁺	Silicon difluoride cation	sif2+
353	CCl₂	dichloromethylene	ccl2
354	CCl₂^-	dichloromethylene anion	ccl2-
355	SiCl₂	Dichlorosilylene	sicl2
356	GeF₂	Germanium difluoride	gef2
357	CBr₂	dibromomethylene	cbr2
358	ClOO	chloroperoxy radical	cloo
359	ClOO⁺	chloroperoxy cation	cloo+
360	OClO⁺	Chlorine dioxide cation	oclo+
361	ClSO	Sulfur chloride oxide	clso
362	ClS₂	Sulfur chloride	cls2
363	FClO	chlorosyl fluoride	fclo
364	ClOF	Chlorine hypofluorite	clof
365	SF₂^-	sulfur difluoride anion	sf2-
366	Cl₂O	Dichlorine monoxide	cl2o
367	SCl₂	Sulfur dichloride	scl2
368	BrOCl	Bromine hypochlorite	brocl
369	BrOBr	Bromine oxide	brobr
370	Cl₃^-	trichloride anion	cl3-
371	HCCCl	Chloroacetylene	hcccl
372	HCCBr	bromoacetylene	hccbr
373	COHCl	Formyl chloride	cohcl
374	COHBr	Formyl bromide	cohbr
375	BHCl₂	Borane, dichloro-	bhcl2
376	CHCl₂	dichloromethyl radical	chcl2
377	HOClO	Chlorous acid	hoclo
378	CH₂FCl	fluorochloromethane	ch2fcl
379	CH₂BrF	Methane, bromofluoro-	ch2fbr
380	CH₂BrI	bromoiodomethane	ch2bri
381	CH₂CHF⁺	fluoroethene cation	ch2chf+
382	C₂H₃Cl	Ethene, chloro-	ch2chcl
383	C₂H₃Br	vinyl bromide	c2h3br
384	CH₃OCl	methyl hypochlorite	ch3ocl
385	CH₂CH₂Cl	2-chloroethyl radical	ch2ch2cl
386	CH₃CH₂Cl	Ethyl chloride	c2h5cl
387	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
388	KrF₂	Krypton difluoride	krf2
389	B(CH₃)₃	trimethylborane	bme3
390	Al(CH₃)₃	trimethyl aluminum	tma
391	SiH(CH₃)₃	trimethylsilane	trimsi
392	P₄	Phosphorus tetramer	p4
393	HCCCN	Cyanoacetylene	hcccn
394	C₃H₇N	Azetidine	azet
395	P(CH₃)₃	trimethylphosphine	tmp
396	As(CH₃)₃	trimethyl arsine	tmas
397	Li₂O₂	dilithium dioxide	li2o2
398	S₂N₂	Disulfur dinitride	s2n2
399	CO₃^--	carbonate	co3--
400	SO₃^-	Sulfur trioxide anion	so3-
401	SO₃⁺	Sulfur trioxide cation	so3+
402	SeO₃	selenium trioxide	seo3
403	HSO₃	Hydroxysulfonyl radical	hso3
404	C₂H₂CO	cyclopropenone	c2h2co
405	HCCCHO	2-propynal	hcccho
406	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
407	H₂CS₃	thiocarbonic acid	h2cs3
408	H₂SO₃	Sulfurous acid	h2so3
409	CH₃COO^-	acetate anion	ch3coo-
410	C₃H₄O	allenol	c9000071
411	NH₂CONH₂⁺	Urea cation	urea+
412	NH₂CSNH₂	Thiourea	thiourea
413	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
414	C₃H₆S	Thietane	thietane
415	C₃H₆S	Thiirane, methyl-	methiirane
416	CH₃CSCH₃	Thioacetone	ch3csch3
417	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
418	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
419	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
420	C₃H₇SH	1-Propanethiol	prsh
421	CH₃CHSHCH₃	2-Propanethiol	isoprsh
422	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
423	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
424	Na₂F₂	Sodium Fluoride Dimer	na2f2
425	Na₂Cl₂	Disodium dichloride	na2cl2
426	C₂Cl₂	dichloroacetylene	c2cl2
427	ClNO₂	Nitryl chloride	clno2
428	ClONO	chlorine nitrite	clono
429	BrONO	Bromine nitrite	brono
430	COFCl	Carbonic chloride fluoride	cofcl
431	CCl₂O	Phosgene	cl2co
432	Cl₂CS	Thiophosgene	cl2cs
433	COBr₂	Carbonic dibromide	cobr2
434	AlF₃	Aluminum trifluoride	alf3
435	AlF₂Cl	Aluminum chloride difluoride	alclf2
436	ScF₃	Scandium trifluoride	ScF3
437	AlFCl₂	Aluminum dichloride fluoride	alcl2f
438	AlCl₃	Aluminum trichloride	alcl3
439	BBr₃	Boron tribromide	bbr3
440	AlBr₃	Aluminum Bromide	albr3
441	ClO₃	Chlorine trioxide	clo3
442	ClO₃^-	chlorate anion	clo3-
443	BrO₃^-	Bromate anion	bro3-
444	SiF₃	Silicon trifluoride radical	sif3
445	SiF₃⁺	Silicon trifluoride cation	sif3+
446	CCl₃	Trichloromethyl radical	ccl3
447	CCl₃^-	Trichloromethyl anion	ccl3-
448	CCl₃⁺	Trichloromethyl cation	ccl3+
449	SiCl₃⁺	trichlorosilyl cation	sicl3+
450	ClO₂F	Chloryl fluoride	clo2f
451	F₂SO	Thionyl Fluoride	f2so
452	ClOOCl	Dichlorine dioxide	cloocl
453	FSSF	Difluorodisulfane	fssf
454	S₂F₂	Thio-thionyl fluoride	s2f2
455	SOCl₂	thionyl chloride	socl2
456	SeOCl₂	selenium oxychloride	seocl2
457	PF₃	Phosphorus trifluoride	pf3
458	AsF₃	Arsenic trifluoride	asf3
459	PCl₃	Phosphorus trichloride	pcl3
460	AsCl₃	Arsenous trichloride	ascl3
461	PBr₃	Phosphorus tribromide	pbr3
462	AsBr₃	Arsenic tribromide	asbr3
463	ClSSCl	Disulfur dichloride	s2cl2
464	SF₃	Sulfur trifluoride	sf3
465	ClF₃	Chlorine trifluoride	clf3
466	BrF₃	Bromine trifluoride	brf3
467	CHF₂Cl	difluorochloromethane	chf2cl
468	CHFCl₂	fluorodichloromethane	chfcl2
469	CDCl₃	trichloromethane-d	cdcl3
470	SiHCl₃	Trichlorosilane	sihcl3
471	CHCl₂I	dichloroiodomethane	chcl2i
472	CHClBr₂	Methane, dibromochloro-	chclbr2
473	CHBr₃	bromoform	chbr3
474	CHI₃	Iodoform	chi3
475	C₂H₂ClF	1-chloro-1-fluoroethylene	c2h2clf
476	CHFCHCl	(E)-1-chloro-2-fluoroethene	chfchcle
477	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	chfchclz
478	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
479	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
480	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
481	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
482	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
483	CH₂ClCHO	chloroacetaldehyde	ch2clcho
484	CH₃COCl	Acetyl Chloride	ch3cocl
485	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
486	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
487	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
488	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
489	CH₂CFCH₃	2-fluoropropene	2fpro
490	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
491	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
492	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
493	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
494	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
495	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
496	CH₃CH₂CH₂Br	n-propyl bromide	prbr
497	CH₃CHBrCH₃	i-propyl bromide	iprbr
498	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
499	C₅H₇	1,3-pentadienyl radical	pdyl
500	CH₃CCCH₂CH₃	2-Pentyne	2pentyne

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

Na⁺

Sodium atom cation

na+

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

NaH

sodium hydride

nah

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Magnesium atom

Calcium atom

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

MgH₂

magnesium dihydride

mgh2

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Scandium atom

Sc⁺

Scandium cation

sc+

AlH

aluminum monohydride

alh

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

AlH₃

aluminum trihydride

alh3

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

AlH₄^-

Aluminum tetrahydride anion

alh4-

Silicon atom

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

SiH^-

silicon monohydride anion

sih-

SiH⁺

silicon monohydride cation

sih+

GeH⁺

Germaniun monohyrdide cation

geh+

SiH₂

silicon dihydride

sih2

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

GeH₂^-

germylene anion

geh2-

SiH₃^-

Silyl anion

sih3-

V⁺

Vanadium atom cation

PH^-

phosphorus monohydride anion

ph-

AsH⁺

Arsenic monohydride cation

ash+

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂⁺

Arsenic dihydride cation

ash2+

PH₄⁺

phosphonium cation

ph4+

S^-

Sulfur atom anion

Chromium atom

Mercapto radical

HS^-

mercapto anion

sh-

HS⁺

sulfur monohydride cation

sh+

CrH

Chromium hydride

crh

CrH⁺

Chromium hydride cation

crh+

D₂S

Hydrogen sulfide-d2

d2s

H₂S⁺

Hydrogen sulfide cation

h2s+

Cl^-

Chlorine atom anion

cl-

Cl⁺

Chlorine atom cation

cl+

Manganese atom

DCl

Hydrochloric acid-d

dcl

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂Cl⁺

dihydrogen monochloride cation

h2cl+

H₂I⁺

Iodonium

h2i+

Argon atom

Iron atom

Krypton atom

Kr⁺

Krypton cation

kr+

NeH

neon hydrogen

neh

KrH⁺

Protonated Krypton

krh+

H₂Ar

H2 Ar dimer

h2ar

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

Na₂⁺

sodium diatomic cation

na2+

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

LiMg

Lithium magnesium

limg

NaBe

Sodium Beryllium

nabe

NaMg

Sodium Magnesium

namg

BeMg

Beryllium Magnesium

bemg

Mg₂

Magnesium diatomic

mg2

Mg₂^-

magnesium diatomic anion

mg2-

100

Mg₂⁺

magnesium diatomic cation

mg2+

101

Ca₂

Calcium diatomic

ca2

102

NaAl

Sodium aluminum

naal

103

BAl

Boron Aluminum

bal

104

Al₂

Aluminum diatomic

al2

105

BGa

Boron Gallium

bga

106

Ga₂

Gallium diatomic

ga2

107

Al₂H₆

dialane

al2h6

108

Ga₂H₆

digallane

ga2h6

109

AlC

Aluminum carbide

alc

110

BSi

Boron silicide

bsi

111

SiC

silicon monocarbide

sic

112

SiC^-

silicon monocarbide anion

sic-

113

Si₂^-

silcon diatomic anion

si2-

114

Ge₂

Germanium diatomic

ge2

115

ZnCH₂

Zinc methylene

znch2

116

CuCH₃

monomethyl copper

cuch3

117

ZnCH₃

Zinc monomethyl

znch3

118

CH₂SiH₂

silaethylene

ch2sih2

119

CH₃SiH₃

methyl silane

ch3sih3

120

GeH₃CH₃

methyl germane

geh3ch3

121

Boron monophosphide

122

GaP

Gallium monophosphide

gap

123

AlN

Aluminum nitride

aln

124

Carbon monophosphide

125

CP^-

carbon monophosphide anion

cp-

126

CP⁺

carbon monophosphide cation

cp+

127

SiN

Silicon nitride

sin

128

SiN^-

silicon mononitride anion

sin-

129

SiN⁺

silicon mononitride cation

sin+

130

SiP^-

Silicon monophosphide anion

sip-

131

SiP⁺

Silicon monophosphide cation

sip+

132

TiN

Titanium mononitride

tin

133

PN^-

phosphorus nitride anion

pn-

134

PN⁺

phosphorus nitride cation

pn+

135

P₂

Phosphorus diatomic

136

P₂^-

phosphorus diatomic anion

p2-

137

AsN

Arsenic mononitride

asn

138

AsP

Arsenic monophosphide

asp

139

SbN

Antimony nitride

sbn

140

As₂

Arsenic diatomic

as2

141

HNB

hydrogen nitrogen boron

hnb

142

HCP

Phosphaethyne

hcp

143

HPO

Hydrogen phosphorus oxide

hpo

144

CH₂PH

Phosphaethene

ch3p

145

P₂H₄

Diphosphine

p2h4

146

CH₃PH₂

Methyl phosphine

ch3ph2

147

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

148

LiS

Lithium monosulfide

lis

149

LiS⁺

Lithium sulfide cation

lis+

150

NaO

sodium monoxide

nao

151

NaO^-

sodium oxide anion

nao-

152

NaO⁺

sodium oxide cation

nao+

153

Potassium monoxide

154

KO⁺

Potassium monoxide cation

ko+

155

NaS

Sodium sulfide

nas

156

CuO

Copper Monoxide

cuo

157

BeS

beryllium sulfide

bes

158

MgO

magnesium oxide

mgo

159

MgS

magnesium sulfide

mgs

160

MgS^-

magnesium sulfide anion

mgs-

161

MgS⁺

magnesium sulfide cation

mgs+

162

CaS

Calcium sulfide

cas

163

ZnO

zinc monoxide

zno

164

ZnS

Zinc sulfide

zns

165

AlO

Aluminum monoxide

alo

166

AlO^-

Aluminum monoxide anion

alo-

167

AlO⁺

aluminum monoxide cation

alo+

168

boron sulfide

169

BS^-

boron monosulfide anion

bs-

170

BS⁺

boron monosulfide cation

bs+

171

AlS

Aluminum sulfide

als

172

AlS^-

aluminum monosulfide anion

als-

173

AlS⁺

aluminum monosulfide cation

als+

174

ScO

Scandium monoxide

sco

175

carbon monosulfide

176

CS^-

carbon monosulfide anion

cs-

177

CS⁺

carbon monosulfide cation

cs+

178

SiO^-

silicon monoxide anion

sio-

179

SiO⁺

silicon monoxide cation

sio+

180

SiS^-

silicon monosulfide anion

sis-

181

SiS⁺

silicon monosulfide cation

sis+

182

TiO

Titanium monoxide

tio

183

CSe^-

Carbon monoselenide anion

cse-

184

CSe⁺

Carbon monoselenide cation

cse+

185

GeO⁺

Germanium monoxide cation

geo+

186

GeS

Germanium monosulfide

ges

187

NS^-

nitrogen sulfide anion

ns-

188

NS⁺

nitrogen sulfide cation

ns+

189

Phosphorus monoxide

190

PO^-

phosphorus monoxide anion

po-

191

PO⁺

phosphorus monoxide cation

po+

192

PS^-

phosphorus monosulfide anion

ps-

193

PS⁺

phosphorus monosulfide cation

ps+

194

Vanadium monoxide

195

NSe

Nitrogen monoselenide

nse

196

AsS

Arsenic monosulfide

ass

197

PSe

Phosphorus monoselenide

pse

198

AsSe

Arsenic monoselenide

asse

199

SO^-

sulfur monoxide anion

so-

200

S₂^-

sulfur diatomic anion

s2-

201

S₂⁺

sulfur diatomic cation

s2+

202

SeO^-

selenium monoxide anion

seo-

203

SeO⁺

selenium monoxide cation

seo+

204

SeS^-

selenium monosulfide anion

ses-

205

SeS⁺

selenium monosulfide cation

ses+

206

Se₂^-

selenium diatomic anion

se2-

207

Se₂⁺

selenium diatomic cation

se2+

208

NaOH

sodium hydroxide

naoh

209

KOH

Potassium hydroxide

koh

210

MgOH

magnesium hydroxide

mgoh

211

CaOH

Calcium monohydroxide

caoh

212

HCS^-

Thioformyl anion

hcs-

213

HCS⁺

Thioformyl cation

hcs+

214

HNS

Sulfur imide

hns

215

HNS^-

Sulfur imide anion

hns-

216

HS₂

Thiosulfeno radical

hs2

217

H₂CS⁺

thioformaldehyde cation

h2cs+

218

H₂S₂

Disulfane

h2s2

219

H₂S₂⁺

hydrogen disulfide cation

h2s2+

220

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

221

H₂POH

Phosphinous acid

h2poh

222

H₃PO

Phosphine oxide

h3po

223

CH₃SH⁺

Methanethiol cation

ch3sh+

224

CH₃SH₂⁺

protonated methylsulfide

ch3sh2+

225

NaF

sodium fluoride

naf

226

Potassium Fluoride

227

NaCl

Sodium Chloride

nacl

228

NaCl^-

sodium chloride anion

nacl-

229

NaCl⁺

sodium chloride cation

nacl+

230

KCl

Potassium Chloride

kcl

231

CuF

Copper monofluoride

cuf

232

CuCl

Copper monochloride

cucl

233

NaBr

Sodium Bromide

nabr

234

NaBr^-

sodium bromide anion

nabr-

235

NaBr⁺

sodium bromide cation

nabr+

236

KBr

Potassium Bromide

kbr

237

Potassium Iodide

238

BeCl

beryllium monochloride

becl

239

MgF^-

magnesium fluoride anion

mgf-

240

MgF⁺

magnesium fluoride cation

mgf+

241

CaF

Calcium monofluoride

caf

242

MgCl^-

magnesium monochloride anion

mgcl-

243

MgCl⁺

magnesium monochloride cation

mgcl+

244

CaCl

calcium monochloride

cacl

245

TiCl

Titanium Monochloride

ticl

246

ZnF

Zinc monofluoride

znf

247

ZnF^-

Zinc monofluoride anion

znf-

248

ZnF⁺

Zinc monofluoride cation

znf+

249

ZnCl

Zinc monochloride

zncl

250

BeCl^-

beryllium monochloride anion

becl-

251

BeCl⁺

beryllium monochloride cation

becl+

252

BCl

boron monochloride

bcl

253

AlCl

Aluminum monochloride

alcl

254

ScF

Scandium monofluoride

scf

255

BBr

Boron monobromide

bbr

256

GaF⁺

Gallium monofluoride cation

gaf+

257

GaCl⁺

Gallium monochloride cation

gacl+

258

CCl

carbon monochloride

ccl

259

CCl⁺

carbon monochloride cation

ccl+

260

SiF

silicon monofluoride

sif

261

SiF^-

silicon monofluoride anion

sif-

262

SiF⁺

silicon monofluoride cation

sif+

263

SiCl^-

silicon monochloride anion

sicl-

264

SiCl⁺

silicon monochloride cation

sicl+

265

GeF⁺

Germanium monofluoride cation

gef+

266

NCl⁺

nitrogen monochloride cation

ncl+

267

PF^-

phosphorus monofluoride anion

pf-

268

PF⁺

phosphorus monofluoride cation

pf+

269

PCl^-

phosphorus monochloride anion

pcl-

270

PCl⁺

phosphorus monochloride cation

pcl+

271

AsF

Arsenic monofluoride

asf

272

NBr

nitrogen monobromide

nbr

273

AsCl

Arsenic monochloride

ascl

274

SbF

Antimony monofluoride

sbf

275

SbCl

Antimony monochloride

sbcl

276

ClO^-

chlorine monoxide anion

clo-

277

SF^-

sulfur monofluoride anion

sf-

278

SCl

sulfur monochloride

scl

279

SCl^-

sulfur monochloride anion

scl-

280

BrO^-

Bromine monoxide anion

bro-

281

SeF

Selenium monofluoride

sef

282

SeCl

Selenium monochloride

secl

283

ClF^-

clorine monofluoride anion

clf-

284

Cl₂^-

chlorine diatomic anion

cl2-

285

BrF⁺

bromine fluoride cation

brf+

286

I₂

Iodine diatomic

287

HCCl

Chloromethylene

hccl

288

CHBr

bromomethylene

chbr

289

DOCl

Hypochlorous acid-d

docl

290

HOBr

Hypobromous acid

hobr

291

FHF

Hydrogen difluoride

fhf

292

Cl₂H⁺

Chlorine, protonated

cl2h+

293

H₂F₂

Hydrogen fluoride dimer

h2f2

294

CD₃Cl

methyl chloride d3

cd3cl

295

SiH₃Br

bromosilane

sih3br

296

Ar₂⁺

Argon diatomic cation

ar2+

297

Zn(CH₃)₂

dimethyl zinc

dmz

298

SiH₂(CH₃)₂

dimethylsilane

dms

299

NaCN

Sodium Cyanide

nacn

300

CuCN

Copper cyanide

cucn

301

N₃^-

azide anion

n3-

302

HCNN

diazomethyl radical

hcnn

303

NH₂BHNH₂

diaminoborane

nh2bhnh2

304

CH₃PHCH₃

dimethylphosphine

ch3phch3

305

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

306

Li₂S

dilithium sulfide

li2s

307

SCN

thiocyanato radical

scn

308

SCN^-

thiocyanide anion

scn-

309

NNS

Nitrogen sulfide

nns

310

PPO

Phosphorus oxide phosphide

ppo

311

OCS⁺

Carbonyl sulfide cation

cos+

312

SiO₂

silicon dioxide

sio2

313

CS₂^-

Carbon disulfide anion

cs2-

314

CS₂⁺

Carbon disulfide cation

cs2+

315

TiO₂

Titanium dioxide

tio2

316

SiS₂

Silicon disulfide

sis2

317

GeS₂

Germanium disulfide

ges2

318

CSe₂

Carbon diselenide

cse2

319

PO₂^-

Phosphorus dioxide anion

po2-

320

PO₂⁺

Phosphorus dioxide cation

po2+

321

AsO₂

Aresenic dioxide

aso2

322

SO₂^-

Sulfur dioxide anion

so2-

323

SO₂⁺

Sulfur dioxide cation

so2+

324

S₃^-

Sulfur trimer anion

s3-

325

SeO₂⁺

Selenium dioxide cation

seo2+

326

CS₂H⁺

Carbon disulfide, protonated

cs2h+

327

HCO₂^-

formate anion

hco2-

328

HNNO

nitrosoazane

hnno

329

SO₂H⁺

protonated sulfur dioxide

so2h+

330

Mg(OH)₂

Magnesium dihydroxide

h2mgo2

331

HSSSH

trisulfane

hsssh

332

NaOCH₃

Sodium methoxide

naoch3

333

CH₃CO^-

Acetyl anion

ch3co-

334

CH₃OO

methylperoxy radical

ch3oo

335

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

336

CH₃SeCH₃

dimethylselenide

dmse

337

CuF₂

Copper difluoride

cuf2

338

ZnF₂

Zinc difluoride

znf2

339

ClCN

chlorocyanogen

clcn

340

MgF₂

Magnesium fluoride

mgf2

341

BeCl₂

Beryllium chloride

becl2

342

MgCl₂

Magnesium dichloride

mgcl2

343

CaCl₂

Calcium Chloride

cacl2

344

ZnCl₂

Zinc dichloride

zncl2

345

CaF₂

Calcium difluoride

caf2

346

ClCO

carbonyl monochloride

clco

347

FNS

Thionitrosyl fluoride

fns

348

FSN

Thiazyl fluoride

fsn

349

BrNO

Nitrosyl bromide

brno

350

INO

Nitrosyl iodide

ino

351

CFCl

chlorofluoromethylene

cfcl

352

SiF₂⁺

Silicon difluoride cation

sif2+

353

CCl₂

dichloromethylene

ccl2

354

CCl₂^-

dichloromethylene anion

ccl2-

355

SiCl₂

Dichlorosilylene

sicl2

356

GeF₂

Germanium difluoride

gef2

357

CBr₂

dibromomethylene

cbr2

358

ClOO

chloroperoxy radical

cloo

359

ClOO⁺

chloroperoxy cation

cloo+

360

OClO⁺

Chlorine dioxide cation

oclo+

361

ClSO

Sulfur chloride oxide

clso

362

ClS₂

Sulfur chloride

cls2

363

FClO

chlorosyl fluoride

fclo

364

ClOF

Chlorine hypofluorite

clof

365

SF₂^-

sulfur difluoride anion

sf2-

366

Cl₂O

Dichlorine monoxide

cl2o

367

SCl₂

Sulfur dichloride

scl2

368

BrOCl

Bromine hypochlorite

brocl

369

BrOBr

Bromine oxide

brobr

370

Cl₃^-

trichloride anion

cl3-

371

HCCCl

Chloroacetylene

hcccl

372

HCCBr

bromoacetylene

hccbr

373

COHCl

Formyl chloride

cohcl

374

COHBr

Formyl bromide

cohbr

375

BHCl₂

Borane, dichloro-

bhcl2

376

CHCl₂

dichloromethyl radical

chcl2

377

HOClO

Chlorous acid

hoclo

378

CH₂FCl

fluorochloromethane

ch2fcl

379

CH₂BrF

Methane, bromofluoro-

ch2fbr

380

CH₂BrI

bromoiodomethane

ch2bri

381

CH₂CHF⁺

fluoroethene cation

ch2chf+

382

C₂H₃Cl

Ethene, chloro-

ch2chcl

383

C₂H₃Br

vinyl bromide

c2h3br

384

CH₃OCl

methyl hypochlorite

ch3ocl

385

CH₂CH₂Cl

2-chloroethyl radical

ch2ch2cl

386

CH₃CH₂Cl

Ethyl chloride

c2h5cl

387

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

388

KrF₂

Krypton difluoride

krf2

389

B(CH₃)₃

trimethylborane

bme3

390

Al(CH₃)₃

trimethyl aluminum

tma

391

SiH(CH₃)₃

trimethylsilane

trimsi

392

P₄

Phosphorus tetramer

393

HCCCN

Cyanoacetylene

hcccn

394

C₃H₇N

Azetidine

azet

395

P(CH₃)₃

trimethylphosphine

tmp

396

As(CH₃)₃

trimethyl arsine

tmas

397

Li₂O₂

dilithium dioxide

li2o2

398

S₂N₂

Disulfur dinitride

s2n2

399

CO₃^--

carbonate

co3--

400

SO₃^-

Sulfur trioxide anion

so3-

401

SO₃⁺

Sulfur trioxide cation

so3+

402

SeO₃

selenium trioxide

seo3

403

HSO₃

Hydroxysulfonyl radical

hso3

404

C₂H₂CO

cyclopropenone

c2h2co

405

HCCCHO

2-propynal

hcccho

406

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

407

H₂CS₃

thiocarbonic acid

h2cs3

408

H₂SO₃

Sulfurous acid

h2so3

409

CH₃COO^-

acetate anion

ch3coo-

410

C₃H₄O

allenol

c9000071

411

NH₂CONH₂⁺

Urea cation

urea+

412

NH₂CSNH₂

Thiourea

thiourea

413

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

414

C₃H₆S

Thietane

thietane

415

C₃H₆S

Thiirane, methyl-

methiirane

416

CH₃CSCH₃

Thioacetone

ch3csch3

417

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

418

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

419

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

420

C₃H₇SH

1-Propanethiol

prsh

421

CH₃CHSHCH₃

2-Propanethiol

isoprsh

422

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

423

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

424

Na₂F₂

Sodium Fluoride Dimer

na2f2

425

Na₂Cl₂

Disodium dichloride

na2cl2

426

C₂Cl₂

dichloroacetylene

c2cl2

427

ClNO₂

Nitryl chloride

clno2

428

ClONO

chlorine nitrite

clono

429

BrONO

Bromine nitrite

brono

430

COFCl

Carbonic chloride fluoride

cofcl

431

CCl₂O

Phosgene

cl2co

432

Cl₂CS

Thiophosgene

cl2cs

433

COBr₂

Carbonic dibromide

cobr2

434

AlF₃

Aluminum trifluoride

alf3

435

AlF₂Cl

Aluminum chloride difluoride

alclf2

436

ScF₃

Scandium trifluoride

ScF3

437

AlFCl₂

Aluminum dichloride fluoride

alcl2f

438

AlCl₃

Aluminum trichloride

alcl3

439

BBr₃

Boron tribromide

bbr3

440

AlBr₃

Aluminum Bromide

albr3

441

ClO₃

Chlorine trioxide

clo3

442

ClO₃^-

chlorate anion

clo3-

443

BrO₃^-

Bromate anion

bro3-

444

SiF₃

Silicon trifluoride radical

sif3

445

SiF₃⁺

Silicon trifluoride cation

sif3+

446

CCl₃

Trichloromethyl radical

ccl3

447

CCl₃^-

Trichloromethyl anion

ccl3-

448

CCl₃⁺

Trichloromethyl cation

ccl3+

449

SiCl₃⁺

trichlorosilyl cation

sicl3+

450

ClO₂F

Chloryl fluoride

clo2f

451

F₂SO

Thionyl Fluoride

f2so

452

ClOOCl

Dichlorine dioxide

cloocl

453

FSSF

Difluorodisulfane

fssf

454

S₂F₂

Thio-thionyl fluoride

s2f2

455

SOCl₂

thionyl chloride

socl2

456

SeOCl₂

selenium oxychloride

seocl2

457

PF₃

Phosphorus trifluoride

pf3

458

AsF₃

Arsenic trifluoride

asf3

459

PCl₃

Phosphorus trichloride

pcl3

460

AsCl₃

Arsenous trichloride

ascl3

461

PBr₃

Phosphorus tribromide

pbr3

462

AsBr₃

Arsenic tribromide

asbr3

463

ClSSCl

Disulfur dichloride

s2cl2

464

SF₃

Sulfur trifluoride

sf3

465

ClF₃

Chlorine trifluoride

clf3

466

BrF₃

Bromine trifluoride

brf3

467

CHF₂Cl

difluorochloromethane

chf2cl

468

CHFCl₂

fluorodichloromethane

chfcl2

469

CDCl₃

trichloromethane-d

cdcl3

470

SiHCl₃

Trichlorosilane

sihcl3

471

CHCl₂I

dichloroiodomethane

chcl2i

472

CHClBr₂

Methane, dibromochloro-

chclbr2

473

CHBr₃

bromoform

chbr3

474

CHI₃

Iodoform

chi3

475

C₂H₂ClF

1-chloro-1-fluoroethylene

c2h2clf

476

CHFCHCl

(E)-1-chloro-2-fluoroethene

chfchcle

477

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

chfchclz

478

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

479

CHClCHCl

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

chclchcle

480

CHClCHCl

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

chclchclz

481

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

482

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

483

CH₂ClCHO

chloroacetaldehyde

ch2clcho

484

CH₃COCl

Acetyl Chloride

ch3cocl

485

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

486

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

487

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

488

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

489

CH₂CFCH₃

2-fluoropropene

2fpro

490

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

491

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

492

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

493

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

494

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

495

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

496

CH₃CH₂CH₂Br

n-propyl bromide

prbr

497

CH₃CHBrCH₃

i-propyl bromide

iprbr

498

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

499

C₅H₇

1,3-pentadienyl radical

pdyl

500

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

501

Si(CH₃)₄

tetramethylsilane

tms

502

C₂H₃N₃

1H-1,2,4-Triazole

c288880

503

C₄H₅N

2H-pyrrole

pyrrole2

504

C₄H₅N

3H-pyrrole

pyrrole3

505

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

506

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

507

MgCO₃

Magnesium Carbonate

mgco3

508

CaCO₃

Calcium Carbonate

caco3

509

PO₄^---

phosphate

po4---

510

SO₄^--

sulfate

so4--

511

HSO₄^-

bisulfate anion

hso4-

512

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

513

H₂SO₄

Sulfuric acid

h2so4

514

H₂SeO₄

Selenic acid

h2seo4

515

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

516

H₃PO₄

Phosphoric Acid

h3po4

517

C₄H₄O⁺

Furan cation

furan+

518

C₄H₄S

Thiophene

furans

519

C₃H₄O₂

propanedial

520

C₃H₄O₂

propenalol

521

CH₅N₃S

Hydrazinecarbothioamide

c79196

522

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

523

C₄H₆O

cis-2-butenal

butenal2c

524

C₄H₆O

Furan, 2,5-dihydro-

furan25h

525

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

526

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

527

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

528

C₄H₈O

Furan, tetrahydro-

thf

529

C₃H₈S₂

1,3-Propanedithiol

c109808

530

C₄H₁₀O⁺

1-Butanol cation

butanol1+

531

C₂H₅SC₂H₅

Diethyl sulfide

etset

532

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

533

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

534

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

535

ClONO₂

Chlorine nitrate

clono2

536

BrONO₂

Bromine nitrate

brono2

537

TiCl₄

Titanium tetrachloride

ticl4

538

ClO₄^-

perchlorate anion

clo4-

539

BF₄^-

tetrafluoroboron anion

bf4-

540

ClFO₃

Perchloryl fluoride

clfo3

541

SO₂F₂

Sulfuryl fluoride

so2f2

542

SO₂Cl₂

Sulfuryl chloride

so2cl2

543

F₃PO

Phosphoryl fluoride

pf3o

544

Cl₃PO

Phosphoryl chloride

pcl3o

545

SiF₄

Silicon tetrafluoride

sif4

546

TiF₄

Titanium tetrafluoride

tif4

547

CFCl₃

Trichloromonofluoromethane

cfcl3

548

CCl₄⁺

Carbon tetrachloride cation

ccl4+

549

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

550

SiCl₄

Silane, tetrachloro-

sicl4

551

CF₃I

trifluoroiodomethane

cf3i

552

CBrCl₃

Methane, bromotrichloro-

cbrcl3

553

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

554

GeCl₄

Germanium Tetrachloride

gecl4

555

CFBr₃

fluorotribromomethane

cfbr3

556

SiBr₄

Silicon tetrabromide

sibr4

557

CBr₃I

tribromoiododmethane

cbr3i

558

ClOF₃

Chlorine trifluoride oxide

clof3

559

CHClCCl₂

Trichloroethylene

chclccl2

560

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

561

HClO₄

perchloric acid

hclo4

562

HSO₃F

Fluorosulfonic acid

hso3f

563

CHClCCHCl

1,3-dichloroallene

chclcchcl

564

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

565

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

566

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

567

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

568

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

569

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

570

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

571

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

572

SiH₃CCl₃

(trichloromethyl)silane

sih3ccl3

573

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

574

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

575

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

576

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

577

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

578

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

579

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

580

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

581

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

582

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

bute2cl1

583

CH₃CClCHCH₃

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

bute2cl2e

584

CH₃CClCHCH₃

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

bute2cl2z

585

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

586

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

587

C₄H₉F

1-fluorobutane

butaf1

588

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

589

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

590

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

591

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

592

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

593

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

594

C₆H₆⁺

Benzene cation

c6h6+

595

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

596

C₆H₁₂

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

dmcb12t

597

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

598

C₆H₁₂

3-methylenepentane

c760214

599

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

600

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

601

C₅H₅N

E-2,4-pentadienenitrile

bdcn

602

C₆H₆

Fulvene

fulvene

603

Li₂CO₃

Lithium Carbonate

li2co3

604

Na₂CO₃

Sodium Carbonate

na2co3

605

C₄H₄O₂

2(5H)-Furanone

furanone

606

C₂H₄N₂S₂

Ethanedithioamide

c79403

607

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

608

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

609

C₄H₅NS

4-Methylthiazole

c693958

610

C₅H₆S

Thiophene, 2-methyl-

c554143

611

C₅H₆S

Thiophene, 3-methyl-

c616444

612

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

613

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

614

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

615

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

616

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

617

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

618

C₄H₆OS

Vinyl sulfoxide

c1115157

619

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

620

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

621

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

622

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

623

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

624

C₄H₈OS

s-Ethyl thioacetate

c625605

625

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

626

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

627

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

628

C₅H₁₀S

Cyclopentanethiol

c1679078

629

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

630

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

631

C₄H₁₀OS

Diethyl sulfoxide

c70291

632

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

633

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

634

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

635

C₅H₁₂S

1-Pentanethiol

c110667

636

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

637

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

638

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

639

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

640

C₅H₁₂S

Ethyl propyl sulfide

c4110503

641

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

642

C₅H₁₂S

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

c6163640

643

ClCOClCO

Oxalyl chloride

oxcl

644

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

645

B₂Cl₄

Diboron tetrachloride

b2cl4

646

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

647

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

648

CFClCClF

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

cfclcclf

649

CFClCFCl

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

cfclcfcl

650

C₂FCl₃

fluorotrichloroethene

c2fcl3

651

C₂Cl₄

Tetrachloroethylene

c2cl4

652

SOF₄

Sulfur tetrafluoride oxide

sof4

653

AsF₅

Arsenic pentafluoride

asf5

654

PCl₅

Phosphorus pentachloride

pcl5

655

SF₅

Sulfur pentafluoride

sf5

656

SF₅⁺

pentafluoro sulfur cation

sf5+

657

SbCl₅

Antimony pentachloride

sbcl5

658

BrF₅

bromine pentafluoride

brf5

659

ClF₅

chlorinepentafluoride

clf5

660

CCl₃CHO

trichloroacetaldehyde

ccl3cho

661

CHFClCHClF

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

chfclchclf

662

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

663

CHFClCHFCl

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

chfclchfcl

664

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

665

C₄H₃ClO

Furan, 2-chloro

fur2cl

666

C₄H₃ClO

Furan,3-chloro

fur3cl

667

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

668

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

669

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

670

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

671

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

672

C₄H₈Cl₂

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

c2211678

673

C₄H₈Cl₂

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

c4028562

674

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

675

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

676

C₆H₅CH₂

benzyl radical

benzyl

677

C₇H₈

cycloheptatriene

cht

678

C₇H₈

Quadricyclane

qucy

679

C₆H₇N

2-Methylpyridine

680

N₂O₅

Dinitrogen pentoxide

n2o5

681

C₆H₆O

2,4-Cyclohexadienone

c24599573

682

C₆H₅SH

Benzenethiol

phsh

683

C₄H₈O₂S

Sulfolane

sulfolane

684

CH(C₂H₃)₃

trivinyl methane

tvm

685

C₆H₁₂O

hexanal

c6h12o

686

CF₃COCl

trifluoroacetyl chloride

cf3cocl

687

PF₆

Hexafluorophosphate neutral

pf6

688

PF₆^-

Hexafluorophosphate ion

pf6-

689

SeF₆

Selenium hexafluoride

sef6

690

SF₅Cl

sulfur chloropentafluoride

sf5cl

691

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

692

CF₃CHCl₂

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

cf3chcl2

693

CHCl₂CClF₂

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

chcl2cclf2

694

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

695

C₆H₅Cl

chlorobenzene

bzcl

696

C₆H₅Br

bromobenzene

bzbr

697

CH₃C₆H₄CH₃

meta-xylene

mxylene

698

CH₃C₆H₄CH₃

paraxylene

pxylene

699

C₄O₄^--

squarate dianion

c4o4--

700

S₈

Octasulfur

701

C₄H₄N₂O₂

Uracil

uracil

702

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

al2cl6

703

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

704

CF₂ClCF₂Cl

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

cf2clcf2cl

705

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

706

CF₂ClCFCl₂

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

cf2clcfcl2

707

CF₃CCl₃

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

cf3ccl3

708

IF₇

Iodine heptafluoride

if7

709

C₆H₄F₂

metadifluorobenzene

mdfb

710

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

711

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

712

C₃Cl₃N₃

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

c3cl3n3

713

Fe(CO)₅

Iron pentacarbonyl

ipc

714

Fe(C₅H₅)₂

ferrocene

fecp2

715

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

716

C₁₂H₈

Acenaphthylene

acenaph

717

C₁₂H₁₀

biphenyl

718

C₁₄H₁₀

Phenanthrene

phenanthrene

719

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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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