CCCBDB List of Species with completed calculations

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

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be⁺	Beryllium atom cation	²S	K_h
29	Mg	Magnesium atom	¹S	K_h
30	Mg^-	Magnesium atom anion	²P	K_h
31	Mg⁺	Magnesium atom cation	²S	K_h
32	Ca	Calcium atom	¹S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	CaH	Calcium monohydride	²Σ	C_∞v
40	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
41	TiH	Titanium monohydride	⁴Φ	C_∞v
42	ZnH⁺	Zinc, protonated
43	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
44	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
45	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
46	BeH₂⁺	Beryllium dihydride cation
47	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
48	B	Boron atom	²P	K_h
49	B	Boron atom	⁴P	K_h
50	B⁺	Boron atom cation	¹S	K_h
51	Al	Aluminum atom	²P	K_h
52	Al^-	Aluminum atom anion	³P	K_h
53	Al⁺	Aluminum atom cation	¹S	K_h
54	Sc	Scandium atom	²D	K_h
55	Sc⁺	Scandium cation	³D	K_h
56	Ga	Gallium atom	²P
57	Ga^-	Gallium atom anion	³P	O_h
58	Ga⁺	Gallium atom cation	¹S
59	BH	Boron monohydride	¹Σ	C_∞v
60	BH	Boron monohydride	³Π	C_∞v
61	BH^-	boron monohydride anion	²Π	C_∞v
62	BH^-	boron monohydride anion	⁴Σ	C_∞v
63	BH⁺	boron monohydride cation	²Σ	C_∞v
64	AlH	aluminum monohydride	¹Σ	C_∞v
65	AlH^-	aluminum monohydride anion	²Π	C_∞v
66	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
67	ScH	Scandium monohydride	¹Σ	C_∞v
68	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
69	GaH	Gallium monohydride	¹Σ	C_∞v
70	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
71	BH₂	boron dihydride	²A₁	C_2v
72	BH₂^-	boron dihydride anion	³B₁	C_2v
73	BH₂^-	boron dihydride anion	¹A₁	C_2v
74	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
75	AlH₂	aluminum dihydride	²A₁	C_2v
76	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
77	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
78	BH₃	boron trihydride	¹A₁^'	D_3h
79	BH₃^-	boron trihydride anion	²A₂^"	D_3h
80	BH₃⁺	boron trihydride cation	²E^'	D_3h
81	BH₃⁺	boron trihydride cation	²B₂	C_2v
82	BH₃⁺	boron trihydride cation		C_2v
83	AlH₃	aluminum trihydride	¹A₁^'	D_3h
84	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
85	AlH₃^-	aluminum trihydride anion		C_3v
86	AlH₃⁺	aluminum trihydride cation	²E	D_3h
87	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
88	ScH₃	Scandium trihydride	¹A₁^'	D_3h
89	ScH₃	Scandium trihydride	¹A₁	C_3v
90	GaH₃	Gallium trihydride	¹A₁^'	D_3h
91	BH₄	borohydride	²B₂	C_2v
92	BH₄^-	borohydride anion	¹A₁	T_d
93	C	Carbon atom	³P₀	K_h
94	C	Carbon atom	³P₁	K_h
95	C^-	Carbon atom anion	²D	K_h
96	C⁺	Carbon atom cation	²P	K_h
97	Si	Silicon atom	³P	K_h
98	Si	Silicon atom	¹S	K_h
99	Si^-	Silicon atom anion	⁴S	K_h
100	Si⁺	Silicon atom cation	²P	K_h
101	Ge	Germanium atom	³P	K_h
102	Ge^-	Germanium anion	⁴S	K_h
103	Ge⁺	Germanium cation	²P	K_h
104	CH	Methylidyne	²Π_1/2	C_∞v
105	CH	Methylidyne	⁴Σ^-	C_∞v
106	CH^-	methylidyne anion	³Σ	C_∞v
107	CH⁺	Methylidyne cation	¹Σ	C_∞v
108	SiH	Silylidyne	²Π	C_∞v
109	SiH^-	silicon monohydride anion	³Σ	C_∞v
110	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
111	GeH	germylidene	²Π	C_∞v
112	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
113	CH₂	Methylene	³B₁	C_2v
114	CH₂	Methylene	³Σ_G	D_∞h
115	CH₂	Methylene	¹A₁	C_2v
116	CH₂^-	methylene anion	²B₁	C_2v
117	CH₂⁺	methylene cation	²A₁	C_2v
118	CH₂⁺	methylene cation	²Π	D_∞h
119	SiH₂	silicon dihydride	¹A₁	C_2v
120	SiH₂	silicon dihydride	³B₁	C_2v
121	SiH₂^-	silicon dihydride anion	²B₁	C_2v
122	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
123	GeH₂	germylene	¹A₁	C_2v
124	GeH₂^-	germylene anion	²B₁	C_2v
125	CH₃	Methyl radical	²A₁	D_3h
126	CH₃^-	methyl anion	¹A₁	C_3v
127	CH₃⁺	methyl cation	¹A₁^'	D_3h
128	SiH₃	Silyl radical	²A₁	C_3v
129	SiH₃^-	Silyl anion	¹A₁	C_3v
130	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
131	GeH₃	Germyl radical	²A₁	C_3v
132	GeH₃⁺	germyl cation	¹A₁^'	D_3h
133	CD₄	methane-d4	¹A₁	T_d
134	CH₂D₂	methane-d2	¹A₁	C_2v
135	CH₃D	methane-d	¹A₁	C_3v
136	CH₄	Methane	¹A₁	T_d
137	CH₄^-	Methane anion	²A₁	T_d
138	CH₄^-	Methane anion	²A₁	C_3v
139	CH₄⁺	Methane cation	²B₁	C_2v
140	CH₄⁺	Methane cation	²T₂	T_d
141	CH₄⁺	Methane cation	²B₂	D_2d
142	CHD₃	methane-d3	¹A₁	C_3v
143	SiH₂D₂	silane-d2
144	SiH₄	Silane	¹A₁	T_d
145	GeH₄	Germane	¹A₁	T_d
146	SiH₅⁺	Silane, protonated
147	N	Nitrogen atom	⁴S	K_h
148	N^-	Nitrogen atom anion	³S	K_h
149	N⁺	Nitrogen atom cation	³P	K_h
150	P	Phosphorus atom	⁴S	K_h
151	P^-	Phosphorus atom anion	³P	K_h
152	P⁺	Phosphorus atom cation	³P	K_h
153	V	Vanadium atom	⁴F	K_h
154	V⁺	Vanadium atom cation	⁵D	K_h
155	As	Arsenic atomic	⁴S	K_h
156	As^-	Arsenic anion	³P	K_h
157	As⁺	Arsenic cation	³P	K_h
158	NH	Imidogen	³Σ^-	C_∞v
159	NH	Imidogen	¹Σ⁺	C_∞v
160	NH^-	Imidogen anion	²Π	C_∞v
161	NH⁺	imidogen cation	²Π	C_∞v
162	PH	phosphorus monohydride	³Σ^-	C_∞v
163	PH	phosphorus monohydride	¹Δ	C_∞v
164	PH^-	phosphorus monohydride anion	²Π	C_∞v
165	PH⁺	phosphorus monohydride cation	²Π	C_∞v
166	AsH	Arsenic monohydride	³Σ	C_∞v
167	AsH	Arsenic monohydride	¹Σ	C_∞v
168	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
169	ND₂	Amidogen-d2	²B₁	C_2v
170	NH₂	Amino radical	²B₁	C_2v
171	NH₂^-	amino anion	¹A₁	C_2v
172	NH₂⁺	Amino cation	³B₁	C_2v
173	NH₂⁺	Amino cation	¹A₁	C_2v
174	PH₂	Phosphino radical	²B₁	C_2v
175	PH₂^-	Phosphino anion	¹A₁	C_2v
176	PH₂⁺	Phosphino cation	¹A₁	C_2v
177	AsH₂	Arsenic dihydride	²A₁	C_2v
178	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
179	ND₃	Ammonia-d3	¹A₁	C_3v
180	NH₃	Ammonia	¹A₁	C_3v
181	NH₃^-	Ammonia anion	²A₁	C_3v
182	NH₃⁺	ammonia cation	²A₂^"	D_3h
183	PH₃	Phosphine	¹A₁	C_3v
184	PH₃⁺	Phosphine cation	²A₁	C_3v
185	AsH₃	Arsine	¹A₁	C_3v
186	AsH₃⁺	Arsine cation	²A₁	C_3v
187	AsH₄⁺	Arsonium
188	NH₄	Ammonium radical
189	NH₄⁺	ammonium cation	¹A₁	T_d
190	PH₄	Phosphoranyl radical
191	PH₄⁺	phosphonium cation
192	O	Oxygen atom	³S	K_h
193	O^-	Oxygen atom anion	²P	K_h
194	O⁺	Oxygen atom cation	⁴S	K_h
195	S	Sulfur atom	³P	K_h
196	S	Sulfur atom
197	S^-	Sulfur atom anion	²P	K_h
198	S⁺	Sulfur atom cation	⁴S	K_h
199	Se	Selenium atom	³P	K_h
200	Se^-	Selenium atom anion	²P	K_h
201	Se⁺	Selenium atom cation	⁴S	K_h
202	DO	Hydroxyl-d	²Π	C_∞v
203	OH	Hydroxyl radical	²Π	C_∞v
204	OH^-	hydroxide anion	¹Σ	C_∞v
205	OH⁺	hydoxyl cation	³Σ	C_∞v
206	OH⁺	hydoxyl cation	¹Σ	C_∞v
207	DS	Mercapto-d	²Π	C_∞v
208	HS	Mercapto radical	²Π	C_∞v
209	HS^-	mercapto anion	¹Σ	C_∞v
210	HS⁺	sulfur monohydride cation	³Σ	C_∞v
211	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
212	HSe	Selenium monohydride	²Π	C_∞v
213	HSe^-	selenium monohydride anion	¹Σ	C_∞v
214	HSe⁺	selenium monohydride cation	³Σ	C_∞v
215	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
216	D₂O	Deuterium oxide	¹A₁	C_2v
217	H₂O	Water	¹A₁	C_2v
218	H₂O^-	water anion	²A₁	C_2v
219	H₂O^-	water anion	²A^'	C_s
220	H₂O⁺	water cation	²B₁	C_2v
221	HDO	Water-d1	¹A₁	C_2v
222	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
223	H₂S	Hydrogen sulfide	¹A₁	C_2v
224	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
225	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
226	H₂Se	Hydrogen selenide	¹A₁	C_2v
227	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
228	H₃O⁺	hydronium cation	¹A₁	C_3v
229	H₃S⁺	Sulfonium cation	¹A₁	C_3v
230	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
231	F	Fluorine atom	²P	K_h
232	F^-	Fluorine atom anion	¹S	K_h
233	F⁺	Fluorine atom cation	³S	K_h
234	F⁺	Fluorine atom cation	¹D	K_h
235	Cl	Chlorine atom	²P	K_h
236	Cl^-	Chlorine atom anion	¹S	K_h
237	Cl⁺	Chlorine atom cation	³P	K_h
238	Cl⁺	Chlorine atom cation	¹D	K_h
239	Br	Bromine atom	²P	K_h
240	Br^-	Bromine atom anion	¹S	K_h
241	Br⁺	Bromine atom cation	³P	K_h
242	DF	Hydrofluoric acid-d	¹Σ	C_∞v
243	HF	Hydrogen fluoride	¹Σ	C_∞v
244	HF^-	hydrogen fluoride anion	²Σ	C_∞v
245	HF⁺	hydrogen fluoride cation	²Π	C_∞v
246	DCl	Hydrochloric acid-d	¹Σ	C_∞v
247	HCl	Hydrogen chloride	¹Σ	C_∞v
248	HCl^-	hydrogen chloride anion	²Σ	C_∞v
249	HCl⁺	hydrogen chloride cation	²Π	C_∞v
250	HBr	hydrogen bromide	¹Σ	C_∞v
251	HBr^-	hydrogen bromide anion	²Σ	C_∞v
252	HBr⁺	hydrogen bromide cation	²Π	C_∞v
253	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
254	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
255	Ne	Neon atom	¹S	K_h
256	Ne	Neon atom
257	Ne^-	Neon atom anion	²S	K_h
258	Ne⁺	Neon atom cation	²P	K_h
259	Ar	Argon atom	¹S	K_h
260	Ar^-	Argon atom anion	²S	K_h
261	Ar⁺	Argon atom cation	²P	K_h
262	Kr	Krypton atom	¹S	K_h
263	Kr⁺	Krypton cation	²P	K_h
264	HeLi⁺	Helium Lithium cation
265	NeH	neon hydrogen	²Σ	C_∞v
266	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
267	ArH⁺	Argon hydride cation	¹Σ	C_∞v
268	KrH⁺	Protonated Krypton	¹Σ	C_∞v
269	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
270	Li₂	Lithium diatomic	¹Σ_g	D_∞v
271	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
272	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
273	NaLi	lithium sodium	¹Σ	C_∞v
274	NaLi^-	lithium sodium anion	²Σ	C_∞v
275	NaLi⁺	lithium sodium cation	²Σ	C_∞v
276	Na₂	Sodium diatomic	¹Σ_g	D_∞h
277	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
278	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
279	LiBe	Lithium Beryllium	²Σ	C_∞v
280	LiMg	Lithium magnesium	²Σ	C_∞v
281	NaBe	Sodium Beryllium	²Σ	C_∞v
282	NaMg	Sodium Magnesium	²Σ	C_∞v
283	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
284	Be₂	Beryllium diatomic	³Π_g	D_∞h
285	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
286	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
287	BeMg	Beryllium Magnesium	¹Σ	C_∞v
288	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
289	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
290	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
291	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
292	LiB	Lithium boride	³Π	C_∞v
293	LiAl	Lithium Aluminum
294	NaAl	Sodium aluminum	¹Σ	C_∞v
295	BeB	Beryllium monoboride	²Π	C_∞v
296	B₂	Boron diatomic	³Σ_g	D_∞h
297	B₂	Boron diatomic	¹Σ_g	D_∞h
298	B₂	Boron diatomic	⁵Σ_u	D_∞h
299	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
300	B₂⁺	Boron diatomic cation	²Π	D_∞h
301	BAl	Boron Aluminum	³Σ	C_∞v
302	Al₂	Aluminum diatomic	³Σ_g	D_∞h
303	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
304	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
305	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
306	BGa	Boron Gallium	³Σ	C_∞v
307	AlGa	Aluminum Gallium	³Σ	C_∞v
308	AlGa	Aluminum Gallium	¹Σ	C_∞v
309	Ga₂	Gallium diatomic	³P_iu
310	HBBH	Diborane(2)	³Σ_G	D_∞h
311	LiBH₄	Lithium borohydride	¹A₁	C_3v
312	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
313	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
314	B₂H₆	Diborane	¹A_g	D_2h
315	B₂H₆⁺	Diborane cation
316	Al₂H₆	dialane	¹A_G	D_2h
317	Ga₂H₆	digallane	¹A_G	D_2h
318	LiC	Lithium Carbide	⁴Σ	C_∞v
319	BeC	Beryllium Carbide	³Σ^-	C_∞v
320	BeC	Beryllium Carbide
321	CaC	Calcium monocarbide
322	BC	boron monocarbide	⁴Σ^-	C_∞v
323	BC	boron monocarbide	²Π	C_∞v
324	BC^-	boron monocarbide anion	³Π_u	C_∞v
325	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
326	BC⁺	boron monocarbide cation	¹Σ	C_∞v
327	AlC	Aluminum carbide	⁴Σ	C_∞v
328	BSi	Boron silicide	⁴Σ	C_∞v
329	BSi	Boron silicide	²Σ	C_∞v
330	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
331	C₂	Carbon diatomic	³Π_u	D_∞h
332	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
333	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
334	C₂⁺	carbon diatomic cation	²Π	D_∞h
335	SiC	silicon monocarbide	³Σ	C_∞v
336	SiC	silicon monocarbide	¹Σ	C_∞v
337	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
338	Si₂	Silicon diatomic	³Σ_g	D_∞h
339	Si₂	Silicon diatomic	¹Σ_g	D_∞h
340	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
341	Si₂⁺	silcon diatomic cation	²Π	D_∞h
342	GeC	Germanium monocarbide	¹Σ	C_∞v
343	GeC	Germanium monocarbide
344	SiGe	Silicon Germanium
345	Ge₂	Germanium diatomic	³Σ_g	D_∞h
346	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
347	C₂H	Ethynyl radical	²Σ	C_∞v
348	C₂H^-	Ethynyl anion	¹Σ	C_∞v
349	C₂H⁺	Ethynyl cation	³Π	C_∞v
350	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
351	C₂H₂	Acetylene	¹Σ_g	D_∞h
352	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
353	C₂H₂⁺	acetylene cation
354	CCH₂	vinylidene	¹A₁	C_2v
355	CCH₂	vinylidene	³B₂	C_2v
356	H₂CC^-	vinylidene anion
357	HCCH^-	acetylene anion
358	HCCH^-	acetylene anion
359	Si₂H₂	disilyne
360	Si₂H₂	disilyne
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	CH₃Li	methyl lithium	¹A₁	C_3v
364	CH₂BH	methyleneborane	¹A₁	C_2v
365	C₂H₃	vinyl	²A^'	C_s
366	C₂H₃^-	vinyl anion	¹A^'	C_s
367	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
368	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
369	C₂H₄	Ethylene	¹A_g	D_2h
370	C₂H₄^-	Ethylene anion	²A_g	C_2h
371	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
372	C₂H₄⁺	Ethylene cation	²B₃	D₂
373	CH₃CH	methylmethylene	³A^"	C_s
374	Si₂H₄	Disilene
375	Si₂H₄	Disilene
376	Si₂H₄	Disilene
377	CH₃BH₂	methylborane	¹A^'	C_s
378	C₂H₅	Ethyl radical	²A^'	C_s
379	C₂H₅^-	Ethyl anion	¹A^'	C_s
380	C₂H₆	Ethane	¹A_1g	D_3d
381	C₂H₆	Ethane	¹A₁^'	D_3h
382	C₂H₆⁺	ethane cation	²B_g	C_2h
383	C₂H₆⁺	ethane cation	²A_g	C_i
384	Si₂H₆	disilane	¹E_u	D_3d
385	GeH₃CH₃	methyl germane	¹A₁	C_3v
386	C₂H₇⁺	Ethane, protonated	¹A	C₂
387	LiN	Lithium Nitride	³Σ	C_∞v
388	LiN	Lithium Nitride	¹Σ	C_∞v
389	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
390	LiP	Lithium monophosphide
391	LiP	Lithium monophosphide
392	BeN	Beryllium mononitride	⁴Σ	C_∞v
393	BeN	Beryllium mononitride	²Π	C_∞v
394	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
395	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
396	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
397	MgN	Magnesium Nitride
398	MgN	Magnesium Nitride
399	BN^-	boron nitride anion	²Σ	C_∞v
400	AlN^-	aluminum mononitride anion	²Σ	C_∞v
401	AlN⁺	aluminum mononitride cation	²Π	C_∞v
402	BP	Boron monophosphide	³Π	C_∞v
403	BP	Boron monophosphide	¹Σ	C_∞v
404	AlP	Aluminum monophosphide	³Σ	C_∞v
405	AlP	Aluminum monophosphide	³Π	C_∞v
406	AlP	Aluminum monophosphide	¹Σ	C_∞v
407	GaN	Gallium mononitride	³Π	C_∞v
408	GaN	Gallium mononitride	¹Σ	C_∞v
409	GaP	Gallium monophosphide	³Σ	C_∞v
410	GaP	Gallium monophosphide	¹Σ	C_∞v
411	GaAs	Gallium arsenide	³Π
412	GaAs	Gallium arsenide	¹Σ
413	BN	boron nitride	³Π	C_∞v
414	BN	boron nitride	¹Σ	C_∞v
415	BN⁺	boron nitride cation	²Π	C_∞v
416	AlN	Aluminum nitride	³Π_i	C_∞v
417	AlN	Aluminum nitride	¹Σ	C_∞v
418	CN	Cyano radical	²Σ	C_∞v
419	CN^-	cyanide anion	¹Σ	C_∞v
420	CN⁺	Cyano cation	¹Σ	C_∞v
421	CP	Carbon monophosphide	²Σ	C_∞v
422	CP^-	carbon monophosphide anion	¹Σ	C_∞v
423	CP⁺	carbon monophosphide cation	³Σ	C_∞v
424	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
425	SiN	Silicon nitride	²Σ	C_∞v
426	SiN^-	silicon mononitride anion	¹Σ	C_∞v
427	SiN⁺	silicon mononitride cation	³Π	C_∞v
428	SiP	Silicon monophosphide	²Π	C_∞v
429	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
430	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
431	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
432	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
433	N₂	Nitrogen diatomic
434	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
435	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
436	PN	Phosphorus mononitride	¹Σ	C_∞v
437	PN^-	phosphorus nitride anion	²Π	C_∞v
438	PN⁺	phosphorus nitride cation	²Π	C_∞v
439	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
440	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
441	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
442	AsN	Arsenic mononitride	¹Σ	C_∞v
443	AsP	Arsenic monophosphide	¹Σ	C_∞v
444	As₂	Arsenic diatomic	¹Σ_g	D_∞h
445	HNC	hydrogen isocyanide	¹Σ	C_∞v
446	HCN	Hydrogen cyanide	¹Σ	C_∞v
447	HCN^-	Hydrogen cyanide anion	²A^'	C_s
448	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
449	HNC⁺	hydrogen isocyanide cation
450	HCP	Phosphaethyne	¹Σ	C_∞v
451	HCP⁺	Phosphaethyne cation
452	NNH	Dinitrogen monohydride	²A^'	C_s
453	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
454	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
455	LiNH₂	lithium amide
456	HBNH	Boranimine	¹Σ	C_∞v
457	CNH₂	Aminomethylidyne radical	²B₂	C_2v
458	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
459	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
460	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
461	HCNH	methyleneazane	²A^'	CS cis
462	HCNH	methyleneazane	²A^'	CS trans
463	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
464	H₂NN	Isodiazene
465	N₂H₂	(E)-diazene	¹A_g	C_2h
466	N₂H₂	(Z)-Diazene	¹A₁	C_2v
467	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
468	CH₂NH	Methanimine	¹A^'	C_s
469	CH₂NH⁺	Methanimine cation
470	CHNH₂	aminomethylene
471	CHNH₂⁺	Aminocarbene cation
472	CH₂PH	Phosphaethene	¹A^'	C_s
473	BH₂NH₂	Boranamine
474	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
475	N₂H₄	Hydrazine	¹A	C₂
476	N₂H₄⁺	hydrazine cation	²A_G	C_2h
477	CH₃NH₂	methyl amine	¹A^'	C_s
478	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
479	CH₃PH₂	Methyl phosphine	¹A^'	C_s
480	SiH₃NH₂	Silane, amino
481	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
482	BH₃PH₃	borane phosphine
483	BH₃NH₃	borane ammonia	¹A₁	C_3v
484	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
485	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
486	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
487	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
488	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
489	N₂H₇⁺	ammonia ammonium dimer
490	LiO	lithium oxide	²Σ	C_∞v
491	LiO^-	lithium oxide anion	³Σ	C_∞v
492	LiO⁺	lithium oxide cation	³Σ	C_∞v
493	LiO⁺	lithium oxide cation	¹Σ	C_∞v
494	LiS	Lithium monosulfide	²Π	C_∞v
495	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
496	NaO	sodium monoxide	²Σ	C_∞v
497	NaO⁺	sodium oxide cation	³Σ	C_∞v
498	NaS	Sodium sulfide	²Π	C_∞v
499	LiSe	Lithium monoselenide
500	BeO	beryllium oxide	¹Σ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

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

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

100

Si⁺

Silicon atom cation

²P

K_h

101

Germanium atom

³P

K_h

102

Ge^-

Germanium anion

⁴S

K_h

103

Ge⁺

Germanium cation

²P

K_h

104

Methylidyne

²Π_1/2

C_∞v

105

Methylidyne

⁴Σ^-

C_∞v

106

CH^-

methylidyne anion

³Σ

C_∞v

107

CH⁺

Methylidyne cation

¹Σ

C_∞v

108

SiH

Silylidyne

²Π

C_∞v

109

SiH^-

silicon monohydride anion

³Σ

C_∞v

110

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

111

GeH

germylidene

²Π

C_∞v

112

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

113

CH₂

Methylene

³B₁

C_2v

114

CH₂

Methylene

³Σ_G

D_∞h

115

CH₂

Methylene

¹A₁

C_2v

116

CH₂^-

methylene anion

²B₁

C_2v

117

CH₂⁺

methylene cation

²A₁

C_2v

118

CH₂⁺

methylene cation

²Π

D_∞h

119

SiH₂

silicon dihydride

¹A₁

C_2v

120

SiH₂

silicon dihydride

³B₁

C_2v

121

SiH₂^-

silicon dihydride anion

²B₁

C_2v

122

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

123

GeH₂

germylene

¹A₁

C_2v

124

GeH₂^-

germylene anion

²B₁

C_2v

125

CH₃

Methyl radical

²A₁

D_3h

126

CH₃^-

methyl anion

¹A₁

C_3v

127

CH₃⁺

methyl cation

¹A₁^'

D_3h

128

SiH₃

Silyl radical

²A₁

C_3v

129

SiH₃^-

Silyl anion

¹A₁

C_3v

130

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

131

GeH₃

Germyl radical

²A₁

C_3v

132

GeH₃⁺

germyl cation

¹A₁^'

D_3h

133

CD₄

methane-d4

¹A₁

T_d

134

CH₂D₂

methane-d2

¹A₁

C_2v

135

CH₃D

methane-d

¹A₁

C_3v

136

CH₄

Methane

¹A₁

T_d

137

CH₄^-

Methane anion

²A₁

T_d

138

CH₄^-

Methane anion

²A₁

C_3v

139

CH₄⁺

Methane cation

²B₁

C_2v

140

CH₄⁺

Methane cation

²T₂

T_d

141

CH₄⁺

Methane cation

²B₂

D_2d

142

CHD₃

methane-d3

¹A₁

C_3v

143

SiH₂D₂

silane-d2

144

SiH₄

Silane

¹A₁

T_d

145

GeH₄

Germane

¹A₁

T_d

146

SiH₅⁺

Silane, protonated

147

Nitrogen atom

⁴S

K_h

148

N^-

Nitrogen atom anion

³S

K_h

149

N⁺

Nitrogen atom cation

³P

K_h

150

Phosphorus atom

⁴S

K_h

151

P^-

Phosphorus atom anion

³P

K_h

152

P⁺

Phosphorus atom cation

³P

K_h

153

Vanadium atom

⁴F

K_h

154

V⁺

Vanadium atom cation

⁵D

K_h

155

Arsenic atomic

⁴S

K_h

156

As^-

Arsenic anion

³P

K_h

157

As⁺

Arsenic cation

³P

K_h

158

Imidogen

³Σ^-

C_∞v

159

Imidogen

¹Σ⁺

C_∞v

160

NH^-

Imidogen anion

²Π

C_∞v

161

NH⁺

imidogen cation

²Π

C_∞v

162

phosphorus monohydride

³Σ^-

C_∞v

163

phosphorus monohydride

¹Δ

C_∞v

164

PH^-

phosphorus monohydride anion

²Π

C_∞v

165

PH⁺

phosphorus monohydride cation

²Π

C_∞v

166

AsH

Arsenic monohydride

³Σ

C_∞v

167

AsH

Arsenic monohydride

¹Σ

C_∞v

168

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

169

ND₂

Amidogen-d2

²B₁

C_2v

170

NH₂

Amino radical

²B₁

C_2v

171

NH₂^-

amino anion

¹A₁

C_2v

172

NH₂⁺

Amino cation

³B₁

C_2v

173

NH₂⁺

Amino cation

¹A₁

C_2v

174

PH₂

Phosphino radical

²B₁

C_2v

175

PH₂^-

Phosphino anion

¹A₁

C_2v

176

PH₂⁺

Phosphino cation

¹A₁

C_2v

177

AsH₂

Arsenic dihydride

²A₁

C_2v

178

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

179

ND₃

Ammonia-d3

¹A₁

C_3v

180

NH₃

Ammonia

¹A₁

C_3v

181

NH₃^-

Ammonia anion

²A₁

C_3v

182

NH₃⁺

ammonia cation

²A₂^"

D_3h

183

PH₃

Phosphine

¹A₁

C_3v

184

PH₃⁺

Phosphine cation

²A₁

C_3v

185

AsH₃

Arsine

¹A₁

C_3v

186

AsH₃⁺

Arsine cation

²A₁

C_3v

187

AsH₄⁺

Arsonium

188

NH₄

Ammonium radical

189

NH₄⁺

ammonium cation

¹A₁

T_d

190

PH₄

Phosphoranyl radical

191

PH₄⁺

phosphonium cation

192

Oxygen atom

³S

K_h

193

O^-

Oxygen atom anion

²P

K_h

194

O⁺

Oxygen atom cation

⁴S

K_h

195

Sulfur atom

³P

K_h

196

Sulfur atom

197

S^-

Sulfur atom anion

²P

K_h

198

S⁺

Sulfur atom cation

⁴S

K_h

199

Selenium atom

³P

K_h

200

Se^-

Selenium atom anion

²P

K_h

201

Se⁺

Selenium atom cation

⁴S

K_h

202

Hydroxyl-d

²Π

C_∞v

203

Hydroxyl radical

²Π

C_∞v

204

OH^-

hydroxide anion

¹Σ

C_∞v

205

OH⁺

hydoxyl cation

³Σ

C_∞v

206

OH⁺

hydoxyl cation

¹Σ

C_∞v

207

Mercapto-d

²Π

C_∞v

208

Mercapto radical

²Π

C_∞v

209

HS^-

mercapto anion

¹Σ

C_∞v

210

HS⁺

sulfur monohydride cation

³Σ

C_∞v

211

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

212

HSe

Selenium monohydride

²Π

C_∞v

213

HSe^-

selenium monohydride anion

¹Σ

C_∞v

214

HSe⁺

selenium monohydride cation

³Σ

C_∞v

215

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

216

D₂O

Deuterium oxide

¹A₁

C_2v

217

H₂O

Water

¹A₁

C_2v

218

H₂O^-

water anion

²A₁

C_2v

219

H₂O^-

water anion

²A^'

C_s

220

H₂O⁺

water cation

²B₁

C_2v

221

HDO

Water-d1

¹A₁

C_2v

222

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

223

H₂S

Hydrogen sulfide

¹A₁

C_2v

224

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

225

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

226

H₂Se

Hydrogen selenide

¹A₁

C_2v

227

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

228

H₃O⁺

hydronium cation

¹A₁

C_3v

229

H₃S⁺

Sulfonium cation

¹A₁

C_3v

230

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

231

Fluorine atom

²P

K_h

232

F^-

Fluorine atom anion

¹S

K_h

233

F⁺

Fluorine atom cation

³S

K_h

234

F⁺

Fluorine atom cation

¹D

K_h

235

Chlorine atom

²P

K_h

236

Cl^-

Chlorine atom anion

¹S

K_h

237

Cl⁺

Chlorine atom cation

³P

K_h

238

Cl⁺

Chlorine atom cation

¹D

K_h

239

Bromine atom

²P

K_h

240

Br^-

Bromine atom anion

¹S

K_h

241

Br⁺

Bromine atom cation

³P

K_h

242

Hydrofluoric acid-d

¹Σ

C_∞v

243

Hydrogen fluoride

¹Σ

C_∞v

244

HF^-

hydrogen fluoride anion

²Σ

C_∞v

245

HF⁺

hydrogen fluoride cation

²Π

C_∞v

246

DCl

Hydrochloric acid-d

¹Σ

C_∞v

247

HCl

Hydrogen chloride

¹Σ

C_∞v

248

HCl^-

hydrogen chloride anion

²Σ

C_∞v

249

HCl⁺

hydrogen chloride cation

²Π

C_∞v

250

HBr

hydrogen bromide

¹Σ

C_∞v

251

HBr^-

hydrogen bromide anion

²Σ

C_∞v

252

HBr⁺

hydrogen bromide cation

²Π

C_∞v

253

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

254

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

255

Neon atom

¹S

K_h

256

Neon atom

257

Ne^-

Neon atom anion

²S

K_h

258

Ne⁺

Neon atom cation

²P

K_h

259

Argon atom

¹S

K_h

260

Ar^-

Argon atom anion

²S

K_h

261

Ar⁺

Argon atom cation

²P

K_h

262

Krypton atom

¹S

K_h

263

Kr⁺

Krypton cation

²P

K_h

264

HeLi⁺

Helium Lithium cation

265

NeH

neon hydrogen

²Σ

C_∞v

266

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

267

ArH⁺

Argon hydride cation

¹Σ

C_∞v

268

KrH⁺

Protonated Krypton

¹Σ

C_∞v

269

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

270

Li₂

Lithium diatomic

¹Σ_g

D_∞v

271

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

272

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

273

NaLi

lithium sodium

¹Σ

C_∞v

274

NaLi^-

lithium sodium anion

²Σ

C_∞v

275

NaLi⁺

lithium sodium cation

²Σ

C_∞v

276

Na₂

Sodium diatomic

¹Σ_g

D_∞h

277

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

278

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

279

LiBe

Lithium Beryllium

²Σ

C_∞v

280

LiMg

Lithium magnesium

²Σ

C_∞v

281

NaBe

Sodium Beryllium

²Σ

C_∞v

282

NaMg

Sodium Magnesium

²Σ

C_∞v

283

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

284

Be₂

Beryllium diatomic

³Π_g

D_∞h

285

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

286

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

287

BeMg

Beryllium Magnesium

¹Σ

C_∞v

288

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

289

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

290

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

291

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

292

LiB

Lithium boride

³Π

C_∞v

293

LiAl

Lithium Aluminum

294

NaAl

Sodium aluminum

¹Σ

C_∞v

295

BeB

Beryllium monoboride

²Π

C_∞v

296

B₂

Boron diatomic

³Σ_g

D_∞h

297

B₂

Boron diatomic

¹Σ_g

D_∞h

298

B₂

Boron diatomic

⁵Σ_u

D_∞h

299

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

300

B₂⁺

Boron diatomic cation

²Π

D_∞h

301

BAl

Boron Aluminum

³Σ

C_∞v

302

Al₂

Aluminum diatomic

³Σ_g

D_∞h

303

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

304

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

305

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

306

BGa

Boron Gallium

³Σ

C_∞v

307

AlGa

Aluminum Gallium

³Σ

C_∞v

308

AlGa

Aluminum Gallium

¹Σ

C_∞v

309

Ga₂

Gallium diatomic

³P_iu

310

HBBH

Diborane(2)

³Σ_G

D_∞h

311

LiBH₄

Lithium borohydride

¹A₁

C_3v

312

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

313

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

314

B₂H₆

Diborane

¹A_g

D_2h

315

B₂H₆⁺

Diborane cation

316

Al₂H₆

dialane

¹A_G

D_2h

317

Ga₂H₆

digallane

¹A_G

D_2h

318

LiC

Lithium Carbide

⁴Σ

C_∞v

319

BeC

Beryllium Carbide

³Σ^-

C_∞v

320

BeC

Beryllium Carbide

321

CaC

Calcium monocarbide

322

boron monocarbide

⁴Σ^-

C_∞v

323

boron monocarbide

²Π

C_∞v

324

BC^-

boron monocarbide anion

³Π_u

C_∞v

325

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

326

BC⁺

boron monocarbide cation

¹Σ

C_∞v

327

AlC

Aluminum carbide

⁴Σ

C_∞v

328

BSi

Boron silicide

⁴Σ

C_∞v

329

BSi

Boron silicide

²Σ

C_∞v

330

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

331

C₂

Carbon diatomic

³Π_u

D_∞h

332

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

333

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

334

C₂⁺

carbon diatomic cation

²Π

D_∞h

335

SiC

silicon monocarbide

³Σ

C_∞v

336

SiC

silicon monocarbide

¹Σ

C_∞v

337

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

338

Si₂

Silicon diatomic

³Σ_g

D_∞h

339

Si₂

Silicon diatomic

¹Σ_g

D_∞h

340

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

341

Si₂⁺

silcon diatomic cation

²Π

D_∞h

342

GeC

Germanium monocarbide

¹Σ

C_∞v

343

GeC

Germanium monocarbide

344

SiGe

Silicon Germanium

345

Ge₂

Germanium diatomic

³Σ_g

D_∞h

346

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

347

C₂H

Ethynyl radical

²Σ

C_∞v

348

C₂H^-

Ethynyl anion

¹Σ

C_∞v

349

C₂H⁺

Ethynyl cation

³Π

C_∞v

350

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

351

C₂H₂

Acetylene

¹Σ_g

D_∞h

352

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

353

C₂H₂⁺

acetylene cation

354

CCH₂

vinylidene

¹A₁

C_2v

355

CCH₂

vinylidene

³B₂

C_2v

356

H₂CC^-

vinylidene anion

357

HCCH^-

acetylene anion

358

HCCH^-

acetylene anion

359

Si₂H₂

disilyne

360

Si₂H₂

disilyne

361

Si₂H₂

disilyne

362

Si₂H₂

disilyne

363

CH₃Li

methyl lithium

¹A₁

C_3v

364

CH₂BH

methyleneborane

¹A₁

C_2v

365

C₂H₃

vinyl

²A^'

C_s

366

C₂H₃^-

vinyl anion

¹A^'

C_s

367

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

368

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

369

C₂H₄

Ethylene

¹A_g

D_2h

370

C₂H₄^-

Ethylene anion

²A_g

C_2h

371

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

372

C₂H₄⁺

Ethylene cation

²B₃

D₂

373

CH₃CH

methylmethylene

³A^"

C_s

374

Si₂H₄

Disilene

375

Si₂H₄

Disilene

376

Si₂H₄

Disilene

377

CH₃BH₂

methylborane

¹A^'

C_s

378

C₂H₅

Ethyl radical

²A^'

C_s

379

C₂H₅^-

Ethyl anion

¹A^'

C_s

380

C₂H₆

Ethane

¹A_1g

D_3d

381

C₂H₆

Ethane

¹A₁^'

D_3h

382

C₂H₆⁺

ethane cation

²B_g

C_2h

383

C₂H₆⁺

ethane cation

²A_g

C_i

384

Si₂H₆

disilane

¹E_u

D_3d

385

GeH₃CH₃

methyl germane

¹A₁

C_3v

386

C₂H₇⁺

Ethane, protonated

¹A

C₂

387

LiN

Lithium Nitride

³Σ

C_∞v

388

LiN

Lithium Nitride

¹Σ

C_∞v

389

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

390

LiP

Lithium monophosphide

391

LiP

Lithium monophosphide

392

BeN

Beryllium mononitride

⁴Σ

C_∞v

393

BeN

Beryllium mononitride

²Π

C_∞v

394

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

395

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

396

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

397

MgN

Magnesium Nitride

398

MgN

Magnesium Nitride

399

BN^-

boron nitride anion

²Σ

C_∞v

400

AlN^-

aluminum mononitride anion

²Σ

C_∞v

401

AlN⁺

aluminum mononitride cation

²Π

C_∞v

402

Boron monophosphide

³Π

C_∞v

403

Boron monophosphide

¹Σ

C_∞v

404

AlP

Aluminum monophosphide

³Σ

C_∞v

405

AlP

Aluminum monophosphide

³Π

C_∞v

406

AlP

Aluminum monophosphide

¹Σ

C_∞v

407

GaN

Gallium mononitride

³Π

C_∞v

408

GaN

Gallium mononitride

¹Σ

C_∞v

409

GaP

Gallium monophosphide

³Σ

C_∞v

410

GaP

Gallium monophosphide

¹Σ

C_∞v

411

GaAs

Gallium arsenide

³Π

412

GaAs

Gallium arsenide

¹Σ

413

boron nitride

³Π

C_∞v

414

boron nitride

¹Σ

C_∞v

415

BN⁺

boron nitride cation

²Π

C_∞v

416

AlN

Aluminum nitride

³Π_i

C_∞v

417

AlN

Aluminum nitride

¹Σ

C_∞v

418

Cyano radical

²Σ

C_∞v

419

CN^-

cyanide anion

¹Σ

C_∞v

420

CN⁺

Cyano cation

¹Σ

C_∞v

421

Carbon monophosphide

²Σ

C_∞v

422

CP^-

carbon monophosphide anion

¹Σ

C_∞v

423

CP⁺

carbon monophosphide cation

³Σ

C_∞v

424

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

425

SiN

Silicon nitride

²Σ

C_∞v

426

SiN^-

silicon mononitride anion

¹Σ

C_∞v

427

SiN⁺

silicon mononitride cation

³Π

C_∞v

428

SiP

Silicon monophosphide

²Π

C_∞v

429

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

430

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

431

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

432

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

433

N₂

Nitrogen diatomic

434

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

435

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

436

Phosphorus mononitride

¹Σ

C_∞v

437

PN^-

phosphorus nitride anion

²Π

C_∞v

438

PN⁺

phosphorus nitride cation

²Π

C_∞v

439

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

440

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

441

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

442

AsN

Arsenic mononitride

¹Σ

C_∞v

443

AsP

Arsenic monophosphide

¹Σ

C_∞v

444

As₂

Arsenic diatomic

¹Σ_g

D_∞h

445

HNC

hydrogen isocyanide

¹Σ

C_∞v

446

HCN

Hydrogen cyanide

¹Σ

C_∞v

447

HCN^-

Hydrogen cyanide anion

²A^'

C_s

448

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

449

HNC⁺

hydrogen isocyanide cation

450

HCP

Phosphaethyne

¹Σ

C_∞v

451

HCP⁺

Phosphaethyne cation

452

NNH

Dinitrogen monohydride

²A^'

C_s

453

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

454

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

455

LiNH₂

lithium amide

456

HBNH

Boranimine

¹Σ

C_∞v

457

CNH₂

Aminomethylidyne radical

²B₂

C_2v

458

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

459

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

460

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

461

HCNH

methyleneazane

²A^'

CS cis

462

HCNH

methyleneazane

²A^'

CS trans

463

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

464

H₂NN

Isodiazene

465

N₂H₂

(E)-diazene

¹A_g

C_2h

466

N₂H₂

(Z)-Diazene

¹A₁

C_2v

467

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

468

CH₂NH

Methanimine

¹A^'

C_s

469

CH₂NH⁺

Methanimine cation

470

CHNH₂

aminomethylene

471

CHNH₂⁺

Aminocarbene cation

472

CH₂PH

Phosphaethene

¹A^'

C_s

473

BH₂NH₂

Boranamine

474

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

475

N₂H₄

Hydrazine

¹A

C₂

476

N₂H₄⁺

hydrazine cation

²A_G

C_2h

477

CH₃NH₂

methyl amine

¹A^'

C_s

478

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

479

CH₃PH₂

Methyl phosphine

¹A^'

C_s

480

SiH₃NH₂

Silane, amino

481

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

482

BH₃PH₃

borane phosphine

483

BH₃NH₃

borane ammonia

¹A₁

C_3v

484

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

485

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

486

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

487

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

488

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

489

N₂H₇⁺

ammonia ammonium dimer

490

LiO

lithium oxide

²Σ

C_∞v

491

LiO^-

lithium oxide anion

³Σ

C_∞v

492

LiO⁺

lithium oxide cation

³Σ

C_∞v

493

LiO⁺

lithium oxide cation

¹Σ

C_∞v

494

LiS

Lithium monosulfide

²Π

C_∞v

495

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

496

NaO

sodium monoxide

²Σ

C_∞v

497

NaO⁺

sodium oxide cation

³Σ

C_∞v

498

NaS

Sodium sulfide

²Π

C_∞v

499

LiSe

Lithium monoselenide

500

BeO

beryllium oxide

¹Σ

C_∞v

501

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

502

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

503

BeS

beryllium sulfide

¹Σ

C_∞v

504

MgO

magnesium oxide

¹Σ⁺

C_∞v

505

MgO⁺

magnesium oxide cation

²Π

C_∞v

506

CaO

Calcium monoxide

¹Σ

C_∞v

507

MgS

magnesium sulfide

¹Σ

C_∞v

508

MgS^-

magnesium sulfide anion

²Σ

C_∞v

509

MgS⁺

magnesium sulfide cation

²Π

C_∞v

510

CaS

Calcium sulfide

¹Σ

C_∞v

511

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

512

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

513

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

514

boron monoxide

²Σ

C_∞v

515

BO^-

boron monoxide anion

¹Σ

C_∞v

516

AlO

Aluminum monoxide

²Σ

C_∞v

517

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

518

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

519

boron sulfide

²Σ

C_∞v

520

BS^-

boron monosulfide anion

¹Σ

C_∞v

521

BS⁺

boron monosulfide cation

¹Σ

C_∞v

522

AlS

Aluminum sulfide

²Σ

C_∞v

523

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

524

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

525

ScO

Scandium monoxide

²Σ

C_∞v

526

GaO

Gallium monoxide

²Σ

C_∞v

527

GaS

Gallium monosulfide

528

BO⁺

boron monoxide cation

¹Σ

C_∞v

529

Carbon monoxide

¹Σ

C_∞v

530

Carbon monoxide

³Π

C_∞v

531

CO^-

carbon monoxide anion

²Π

C_∞v

532

CO⁺

carbon monoxide cation

²Σ

C_∞v

533

carbon monosulfide

¹Σ

C_∞v

534

CS^-

carbon monosulfide anion

²Π

C_∞v

535

CS⁺

carbon monosulfide cation

²Σ

C_∞v

536

SiO

Silicon monoxide

¹Σ

C_∞v

537

SiO^-

silicon monoxide anion

²Π

C_∞v

538

SiO⁺

silicon monoxide cation

²Σ

C_∞v

539

SiS

silicon monosulfide

¹Σ

C_∞v

540

SiS^-

silicon monosulfide anion

²Π

C_∞v

541

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

542

TiO

Titanium monoxide

³Δ

C_∞v

543

CSe

Carbon monoselenide

¹Σ

C_∞v

544

CSe^-

Carbon monoselenide anion

²Π

C_∞v

545

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

546

GeO

Germanium monoxide

¹Σ

C_∞v

547

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

548

GeS

Germanium monosulfide

¹Σ

C_∞v

549

SiSe

Silicon Monoselenide

550

SiSe⁺

Silicon Monoselenide cation

551

GeSe

Germanium monoselenide

552

Nitric oxide

²Π

C_∞v

553

NO^-

nitric oxide anion

³Σ

C_∞v

554

NO^-

nitric oxide anion

¹Δ

C_∞v

555

NO⁺

nitric oxide cation

¹Σ

C_∞v

556

Mononitrogen monosulfide

²Π

C_∞v

557

NS^-

nitrogen sulfide anion

³Σ

C_∞v

558

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

559

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

560

Phosphorus monoxide

²Π

C_∞v

561

PO^-

phosphorus monoxide anion

³Σ

C_∞v

562

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

563

phosphorus sulfide

²Σ

C_∞v

564

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

565

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

566

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

567

Vanadium monoxide

⁴Σ^-

568

AsO

Arsenic monoxide

²Π

C_∞v

569

NSe

Nitrogen monoselenide

²Π

C_∞v

570

AsS

Arsenic monosulfide

²Π

C_∞v

571

PSe

Phosphorus monoselenide

²Π

C_∞v

572

AsSe

Arsenic monoselenide

²Π

C_∞v

573

O₂

Oxygen diatomic

³Σ_g

D_∞h

574

O₂

Oxygen diatomic

¹Δ_g

D_∞h

575

O₂^-

oxygen diatomic anion

²Π

D_∞h

576

O₂^--

dioxygen dianion

577

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

578

Sulfur monoxide

³Σ

C_∞v

579

Sulfur monoxide

¹Σ

C_∞v

580

SO^-

sulfur monoxide anion

²Π

C_∞v

581

SO⁺

sulfur monoxide cation

²Π

C_∞v

582

S₂

Sulfur diatomic

³Σ_g

D_∞h

583

S₂

Sulfur diatomic

¹Σ

D_∞h

584

S₂^-

sulfur diatomic anion

²Π

D_∞h

585

S₂⁺

sulfur diatomic cation

²Π

D_∞h

586

SeO

Selenium monoxide

³Σ

C_∞v

587

SeO

Selenium monoxide

¹?

C_∞v

588

SeO^-

selenium monoxide anion

²Π

C_∞v

589

SeO⁺

selenium monoxide cation

²Π

C_∞v

590

SeS^-

selenium monosulfide anion

²Π

C_∞v

591

SeS⁺

selenium monosulfide cation

²Π

C_∞v

592

Se₂

Selenium diatomic

³Σ_g

D_∞h

593

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

594

Se₂^-

selenium diatomic anion

²Π

D_∞h

595

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

596

LiOH

lithium hydroxide

¹Σ

C_∞v

597

NaOH

sodium hydroxide

¹Σ

C_∞v

598

BeOH

beryllium monohydroxide

²A^'

C_s

599

BeOH

beryllium monohydroxide

²Σ

C_∞v

600

MgOH

magnesium hydroxide

²A^'

C_s

601

HBO

Boron hydride oxide

¹Σ

C_∞v

602

HBS

hydrogen boron sulfide

¹Σ

C_∞v

603

COH

Hydroxymethylidyne

604

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

605

HCO

Formyl radical

²A^'

C_s

606

HCO^-

formyl anion

¹A^'

C_s

607

HCO⁺

Formyl cation

¹Σ

C_∞v

608

HCS

Thioformyl radical

²A^'

C_s

609

HCS^-

Thioformyl anion

¹A^'

C_s

610

HCS⁺

Thioformyl cation

¹Σ

C_∞v

611

HNO

Nitrosyl hydride

¹A^'

C_s

612

HNO^-

Nitrosyl hydride anion

²A^"

C_s

613

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

614

NOH

Hydroxyimidogen

³A^"

C_s

615

NOH⁺

O-protonated nitric oxide

²A^'

C_s

616

HNS

Sulfur imide

¹A^'

C_s

617

HNS^-

Sulfur imide anion

²A

C_s

618

HO₂

Hydroperoxy radical

²A^"

C_s

619

HO₂^-

Hydroperoxy anion

¹A^'

C_s

620

HO₂⁺

Hydroperoxy cation

³A^"

C_s

621

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

622

HSO⁺

Sulfur Monoxide, S-protonated

623

SOH

Sulfur Hydroxide

624

SOH⁺

Sulfur Monoxide, protonated

625

HS₂

Thiosulfeno radical

²A^"

C_s

626

H₂CO

Formaldehyde

¹A₁

C_2v

627

H₂CO^-

formaldehyde anion

²A^'

C_s

628

H₂CO^-

formaldehyde anion

629

H₂CO⁺

formaldehyde cation

²B₂

C_2v

630

HOCH

hydroxycarbene

¹A^'

CS trans

631

HOCH

hydroxycarbene

¹A^'

CS cis

632

H₂CS

Thioformaldehyde

¹A₁

C_2v

633

H₂CS^-

thioformaldehyde anion

634

H₂CS^-

thioformaldehyde anion

635

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

636

H₂CSe

Selenoformaldehyde

637

H₂NO

nitroxide

²B₁

C_2v

638

H₂NO

nitroxide

²A^'

C_s

639

H₂O₂

Hydrogen peroxide

¹A

C₂

640

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

641

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

642

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

643

H₂OO

water oxide

644

HOSH

hydrogen thioperoxide

645

H₂S₂

Disulfane

¹A

C₂

646

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

647

H₂Se₂

hydrogen diselenide

648

CH₂OH

Hydroxymethyl radical

²A

C₁

649

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

650

CH₃O^-

methoxy anion

¹A₁

C_3v

651

CH₃O⁺

Methoxy cation

³A₁

C_3v

652

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

653

NH₂OH

hydroxylamine

¹A^'

C_s

654

NH₂OH⁺

Hydroxylamine cation

655

NH₃O

Ammonia Oxide

¹A₁

C_3v

656

H₂POH

Phosphinous acid

¹A₁^'

CS trans

657

H₂POH

Phosphinous acid

¹A₁^'

CS cis

658

H₃PO

Phosphine oxide

¹A₁

C_3v

659

NH₂SH

Thiohydroxylamine

660

NH₂SH

Thiohydroxylamine

661

NH₃S

sulfidoazane

662

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

663

CH₃OH

Methyl alcohol

¹A^'

C_s

664

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

665

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

666

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

667

CH₃OH⁺

Methyl alcohol cation

²A

C₁

668

CH₃SH

Methanethiol

¹A^'

C_s

669

CH₃SH⁺

Methanethiol cation

²A^"

C_s

670

SiH₃OH

silanol

671

CH₃SeH

Methane selenol

¹A^'

C_s

672

NH₂OH₂⁺

protonated hydroxylamine

673

NH₃OH⁺

N-protonated hydroxylamine

674

H₂OH₂O

water dimer

¹A^'

C_s

675

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

676

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

677

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

678

LiF

lithium fluoride

¹Σ

C_∞v

679

LiCl

lithium chloride

¹Σ

C_∞v

680

LiCl^-

lithium chloride anion

²Σ

C_∞v

681

LiCl⁺

lithium chloride cation

²Π

C_∞v

682

NaF

sodium fluoride

¹Σ

C_∞v

683

NaF^-

sodium fluoride anion

²Σ

C_∞v

684

NaF⁺

sodium fluoride cation

²Σ

C_∞v

685

NaCl

Sodium Chloride

¹Σ

C_∞v

686

NaCl^-

sodium chloride anion

²Σ

C_∞v

687

NaCl⁺

sodium chloride cation

²Π

C_∞v

688

LiBr

Lithium Bromide

¹Σ

C_∞v

689

LiBr^-

lithium bromide anion

²Σ

C_∞v

690

LiBr⁺

lithium bromide cation

²Π

C_∞v

691

NaBr

Sodium Bromide

¹Σ

C_∞v

692

NaBr^-

sodium bromide anion

²Σ

C_∞v

693

NaBr⁺

sodium bromide cation

²Π

C_∞v

694

LiF^-

lithium fluoride anion

²Σ

C_∞v

695

LiF⁺

lithium fluoride cation

²Π

C_∞v

696

BeF

Beryllium monofluoride

²Σ

C_∞v

697

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

698

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

699

BeCl

beryllium monochloride

²Σ

C_∞v

700

MgF

Magnesium monofluoride

²Σ

C_∞v

701

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

702

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

703

MgCl

magnesium monochloride

²Σ

C_∞v

704

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

705

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

706

TiCl

Titanium Monochloride

⁴Σ

C_∞v

707

ZnF

Zinc monofluoride

²Σ

C_∞v

708

CaBr

Calcium monobromide

709

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

710

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

711

Boron monofluoride

¹Σ

C_∞v

712

BF^-

Boron monofluoride anion

²Π

C_∞v

713

BF⁺

Boron monofluoride cation

²Σ

C_∞v

714

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

715

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

716

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

717

BCl

boron monochloride

¹Σ

C_∞v

718

BCl^-

boron monochloride anion

²Π

C_∞v

719

BCl⁺

boron monochloride cation

²Σ

C_∞v

720

AlCl

Aluminum monochloride

¹Σ

C_∞v

721

AlCl^-

aluminum monochloride anion

²Π

C_∞v

722

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

723

ScF

Scandium monofluoride

¹Σ

C_∞v

724

BBr

Boron monobromide

¹Σ

C_∞v

725

GaF

Gallium monofluoride

¹Σ

C_∞v

726

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

727

AlBr

Aluminum monobromide

728

GaCl

Gallium monochloride

¹Σ_G

C_∞v

729

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

730

GaBr

Gallium monobromide

731

Fluoromethylidyne

²Π

C_∞v

732

CF^-

carbon monofluoride anion

³Σ

C_∞v

733

CF^-

carbon monofluoride anion

¹Σ

C_∞v

734

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

735

CCl

carbon monochloride

²Π

C_∞v

736

CCl^-

carbon monochloride anion

³Σ

C_∞v

737

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

738

SiF

silicon monofluoride

²Π

C_∞v

739

SiF^-

silicon monofluoride anion

³Σ

C_∞v

740

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

741

SiCl

Clorosilylidyne

²Π

C_∞v

742

SiCl^-

silicon monochloride anion

³Σ

C_∞v

743

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

744

CBr

Carbon monobromide

²Π

C_∞v

745

GeF

Germanium monofluoride

²Π

C_∞v

746

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

747

GeCl

Germanium monochloride

²Π

C_∞v

748

GeCl⁺

Germanium monochloride cation

749

SiBr

Silicon monobromide

²Π

C_∞v

750

SiBr⁺

Silicon monobromide cation

751

nitrogen fluoride

³Σ

C_∞v

752

nitrogen fluoride

¹Σ

C_∞v

753

NF^-

nitrogen monofluorine anion

²Π

C_∞v

754

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

755

NCl

nitrogen monochloride

³Σ

C_∞v

756

NCl

nitrogen monochloride

¹Σ

C_∞v

757

NCl^-

nitrogen monochloride anion

²Π

C_∞v

758

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

759

phosphorus monofluoride

³Σ

C_∞v

760

phosphorus monofluoride

¹Δ

C_∞v

761

PF^-

phosphorus monofluoride anion

²Π

C_∞v

762

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

763

PCl

phosphorus chloride

¹Σ

C_∞v

764

PCl^-

phosphorus monochloride anion

²Π

C_∞v

765

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

766

AsF

Arsenic monofluoride

³Σ

C_∞v

767

AsF

Arsenic monofluoride

¹Δ

C_∞v

768

NBr

nitrogen monobromide

³Σ^-

C_∞v

769

AsCl

Arsenic monochloride

³Σ

C_∞v

770

PBr

Phosphorus monobromide

771

Oxygen monofluoride

²Π

C_∞v

772

FO^-

flourine oxide anion

¹Σ

C_∞v

773

FO⁺

fluorine monoxide cation

³Σ

C_∞v

774

ClO

Monochlorine monoxide

²Π

C_∞v

775

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

776

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

777

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

778

Monosulfur monofluoride

²Π

C_∞v

779

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

780

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

781

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

782

SCl

sulfur monochloride

²Π

C_∞v

783

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

784

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

785

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

786

BrO

Bromine monoxide

²Π

C_∞v

787

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

788

BrO⁺

Bromine monoxide cation

789

SeF

Selenium monofluoride

²Π

C_∞v

790

SBr

Sulfur monobromide radical

791

SBr⁺

Sulfur monobromide cation

792

SeCl

Selenium monochloride

²Π

C_∞v

793

SeBr

Selenium monobromide

794

BrCl

Bromine monochloride

¹Σ

C_∞v

795

F₂

Fluorine diatomic

¹Σ_g

D_∞h

796

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

797

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

798

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

799

ClF⁺

clorine monofluoride cation

²Π

C_∞v

800

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

801

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

802

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

803

BrF

Bromine monofluoride

¹Σ

C_∞v

804

BrF^-

bromine fluoride anion

²Σ

C_∞v

805

BrF⁺

bromine fluoride cation

²Π

C_∞v

806

BrCl^-

bromine chloride anion

²Σ

C_∞v

807

BrCl⁺

bromine chloride cation

²Π

C_∞v

808

Br₂

Bromine diatomic

¹Σ_g

D_∞h

809

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

810

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

811

HCF

Fluoromethylene

¹A^'

C_s

812

HCF

Fluoromethylene

³A^"

C_s

813

HCCl

Chloromethylene

¹A^'

C_s

814

HCCl

Chloromethylene

³A^"

C_s

815

HSiF

fluorosilylene

816

HSiCl

Chlorosilylene

817

HSiBr

monobromosilylene

818

CHBr

bromomethylene

¹A^'

C_s

819

CHBr

bromomethylene

³A^"

C_s

820

HOF

Hypofluorous acid

¹A^'

C_s

821

HOCl

hypochlorous acid

¹A^'

C_s

822

HOCl⁺

hypochlorous acid cation

823

HOBr

Hypobromous acid

¹A^'

C_s

824

HOBr⁺

Hypobromous acid cation

²A^"

C_s

825

F₂H⁺

Fluorine, protonated

¹A^'

C_s

826

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

827

ClFH⁺

Chlorine fluoride, F-protonated

828

FClH⁺

Chlorine fluoride, Cl-protonated

829

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

830

CH₂Br

bromomethyl radical

²A^'

C_s

831

CH₂Br

bromomethyl radical

832

CH₂F

fluoromethyl radical

²A

C_s

833

CH₂F⁺

fluoromethyl cation

834

CH₂Cl⁺

chloromethyl cation

835

CH₂Cl

chloromethyl radical

²A^'

C_s

836

CH₂Cl

chloromethyl radical

²B₁

C_2v

837

NH₂F

monofluoroamine

¹A^'

C_s

838

NH₂Cl

chloramine

¹A^'

C_s

839

CH₃F⁺

methyl fluoride cation

840

CD₃F

methylfluoride-d3

¹A₁

C_3v

841

CH₃F

Methyl fluoride

¹A₁

C_3v

842

CD₃Cl

methyl chloride d3

¹A₁

C_3v

843

CH₃Cl

Methyl chloride

¹A₁

C_3v

844

CH₃Cl⁺

Methyl chloride cation

845

SiH₃F

monofluorosilane

¹A₁

C_3v

846

SiH₃Cl

chlorosilane

¹A₁

C₁

847

CH₃Br

methyl bromide

¹A₁

C_3v

848

GeH₃F

monofluorogermane

849

GeH₃Cl

monochlorogermane

850

SiH₃Br

bromosilane

¹A₁

C_3v

851

NH₃Cl⁺

protonated monochloroammonia

852

CH₃ClH⁺

methyl chloride, protonated

853

NH₄Cl

Ammonium chloride

854

LiNe⁺

Lithium Neon cation

855

Ne₂

Neon diatomic

¹Σ_g

D_∞h

856

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

857

Ar₂

Argon diatomic

¹S_g

D_∞h

858

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

859

Li₃

Lithium trimer

²B₂

C_2v

860

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

861

C₃

carbon trimer

¹Σ_g

D_∞h

862

C₃

carbon trimer

¹A₁

C_2v

863

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

864

SiC₂

Silicon dicarbide

865

C₃H₃

cyclopropenyl radical

²A^'

C_s

866

C₃H₃^-

Propargyl anion

¹A^'

C_s

867

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

868

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

869

C₃H₄

cyclopropene

¹A₁

C_2v

870

CH₂CCH₂

allene

¹A₁

D_2d

871

CH₃CCH

propyne

¹A^'

C_3v

872

C₃H₅

Allyl radical

²A₂

C_2v

873

C₃H₅

Allyl radical

²A^"

C_s

874

C₃H₅⁺

Allyl cation

¹A₁

C_2v

875

CH₃CHCH

1-propenyl radical

²A^'

C_s

876

C₃H₆

Cyclopropane

¹A₁^'

D_3h

877

CH₂CHCH₃

Propene

¹A^'

C_s

878

C₃H₇

n-Propyl radical

²A^"

C₁

879

C₃H₇⁺

cyclopropane, protonated

880

CH₃CHCH₃

Isopropyl radical

²A

C₂

881

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

882

C₃H₈

Propane

¹A₁

C_2v

883

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

884

Si₃H₈

trisilane

885

LiCN

lithium cyanide

¹Σ

C*V LiCN

886

LiCN

lithium cyanide

¹A^'

C_s

887

LiCN

lithium cyanide

¹Σ

C*V LiNC

888

NaCN

Sodium Cyanide

¹Σ

C_∞v

889

NaCN

Sodium Cyanide

¹A

C_s

890

NaCN

Sodium Cyanide

¹Σ

C_∞v

891

ZnCN

Zinc monocyanide

²Σ

C_∞v

892

ZnNC

Zinc isocyanide

²Σ

C_∞v

893

AlCN

Aluminum monocyanide

894

AlNC

Aluminum isocyanide

895

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

896

CNN

Diazocarbene

897

NCN

Cyanoimidogen

³Σ_g

D_∞h

898

NCN

Cyanoimidogen

¹Σ_g

D_∞h

899

N₃

azide radical

²Π_g

D_∞h

900

N₃⁺

azide cation

³Σ_g

D_∞h

901

N₃⁺

azide cation

³Σ

C_∞v

902

HCCN

cyanomethylene

³A^"

C_s

903

HCCN

cyanomethylene

³Σ

C_∞v

904

HCCN

cyanomethylene

905

HN₃

hydrogen azide

¹A^'

C_s

906

HN₃⁺

Hydrazoic acid cation

907

HNCNH

diiminomethane

¹A

C₂

908

CH₂NN

diazomethane

¹A₁

C_2v

909

NH₂CN

cyanamide

¹A^'

C_s

910

NH₂CN

cyanamide

¹A₁

C_2v

911

HNNNH⁺

1,2-Triazadienium

912

NH₂NN⁺

hydrazoic acid, protonated

913

CH₃CN

Acetonitrile

¹A₁

C_3v

914

CH₃CN^-

acetonitrile anion

²E

C_3v

915

CH₃CN^-

acetonitrile anion

²A^'

C_s

916

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

917

CH₃NC

methyl isocyanide

¹A₁

C_3v

918

CHNCH₂

2H-Azirine

919

CHNHCH

1H-Azirine

920

H₂CCNH

Ethenimine

921

H₂CNCH

methyleneaminomethylene

922

HCCNH₂

Ethynamine

923

HCNCH₂⁺

2H-Azirine cation

924

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

925

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

926

NH₂CNH⁺

cyanamide, cn protonated

927

NH₃CN⁺

cyanamide, amine protonated

928

CH₂CHNH

vinylazine

²A^"

CS cis

929

CH₂CHNH

vinylazine

²A^"

CS trans

930

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

931

NHCHNH₂

aminomethanimine

¹A

C₁

932

CH₃CHNH

ethanimine

¹A^'

CS NH down

933

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

934

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

935

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

936

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

937

CH₃CH₂NH₂

Ethylamine

938

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

939

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

940

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

941

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

942

Li₂O

dilithium oxide

¹Σ_g

D_∞h

943

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

944

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

945

Li₂S

dilithium sulfide

¹A₁

C_2v

946

Na₂O

disodium monoxide

¹Σ_g

Linear

947

Na₂O

disodium monoxide

¹A₁

C_2v

948

Na₂S

Sodium sulfide

949

Na₂S

Sodium sulfide

950

LiO₂

Lithium dioxide

951

NaO₂

Sodium superoxide

952

CCO

Dicarbon monoxide

³Σ

C_∞v

953

CCO

Dicarbon monoxide

¹Π

C_∞v

954

NCO

isocyanato radical

²Π

C_∞v

955

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

956

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

957

N₂O

Nitrous oxide

¹Σ

C_∞v

958

N₂O^-

Nitrous oxide anion

²A^'

C_s

959

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

960

NNS

Nitrogen sulfide

¹Σ

C_∞v

961

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

962

CO₂

Carbon dioxide

¹Σ_g

D_∞h

963

CO₂^-

Carbon dioxide anion

²A₁

C_2v

964

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

965

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

966

OCS

Carbonyl sulfide

¹Σ

C_∞v

967

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

968

SiO₂

silicon dioxide

¹Σ_g

D_∞h

969

CS₂

Carbon disulfide

¹Σ_g

D_∞h

970

CS₂^-

Carbon disulfide anion

²A₁

C_2v

971

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

972

TiO₂

Titanium dioxide

¹A₁

C_2v

973

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

974

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

975

OCSe

Carbonyl selenide

¹Σ

C_∞v

976

SCSe

Carbon sulfide selenide

977

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

978

CSe₂

Carbon diselenide

¹A₁

D_∞h

979

NO₂

Nitrogen dioxide

²A₁

C_2v

980

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

981

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

982

NSO

sulfinyl amidogen

983

PO₂

Phosphorus dioxide

²A₁

C_2v

984

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

985

SNO

Nitrogen oxide sulfide

986

AsO₂

Aresenic dioxide

²A₁

C_2v

987

O₃

Ozone

¹A₁

C_s

988

O₃^-

Ozone anion

²B₁

C_2v

989

O₃⁺

Ozone cation

²A₁

C_2v

990

SO₂

Sulfur dioxide

¹A₁

C_2v

991

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

992

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

993

SSO

Disulfur monoxide

¹A^'

C_s

994

S₃

Sulfur trimer

¹A₁

C_2v

995

S₃

Sulfur trimer

996

S₃^-

Sulfur trimer anion

²B₁

C_2v

997

S₃⁺

Sulfur trimer cation

²B₂

C_2v

998

SeO₂

Selenium dioxide

¹A₁

C_2v

999

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1000

HCCO

ketenyl radical

²Π

C_∞v

1001

HCCO

ketenyl radical

²A^"

C_s

1002

HCNO

fulminic acid

¹Σ

C_∞v

1003

HCNO

fulminic acid

¹A^'

C_s

1004

HNCO

Isocyanic acid

¹A^'

C_s

1005

HOCN

cyanic acid

¹A^'

C_s

1006

HNCS

Isothiocyanic acid

1007

HNCS

Isothiocyanic acid

1008

HSCN

thiocyanic acid

¹A^'

C_s

1009

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1010

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1011

HCOO

formate neutral radical

²A^'

C_s

1012

HOCO

Hydrocarboxyl radical

¹A^'

cis

1013

HOCO

Hydrocarboxyl radical

¹A^'

trans

1014

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1015

HNO₂

Nitrous acid

¹A^'

C_s

1016

HNO₂⁺

nitrous acid cation

²A^'

C_s

1017

O₃H⁺

protonated ozone

¹A^'

C_s

1018

O₃H⁺

protonated ozone

1019

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1020

C₂H₂O

Oxirene

¹A₁

C_2v

1021

CH₂CO

Ketene

¹A₁

C_2v

1022

HCCOH

ethynol

¹A^'

C_s

1023

CH₂CS

Thioketene

1024

Be(OH)₂

Beryllium hydroxide

1025

Be(OH)₂

Beryllium hydroxide

1026

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1027

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1028

NH₂NO

Nitrosamide

¹A

C₁

1029

CH₂O₂

Dioxirane

¹A₁

C_2v

1030

H₂COO

Dioxymethyl radical

²A^'

C_s

1031

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1032

HCOOH

Formic acid

¹A^'

C_s

1033

HCOOH

Formic acid

1034

H₂O₃

Hydrogen trioxide

¹A

C₂

1035

HSSSH

trisulfane

¹A

C₂

1036

HSSSH

trisulfane

¹A^'

C_s

1037

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1038

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1039

BH₃CO

Borane carbonyl

¹A₁

C_3v

1040

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1041

CH₂COH⁺

ketene, protonated

1042

CH₂NOH

formaldoxime

¹A^'

C_s

1043

CH₃NO

nitrosomethane

¹A^'

C_s

1044

CHONH₂

formamide

¹A^'

Planar

1045

CHONH₂

formamide

¹A

Non-Planar

1046

CNOH₃

1,2-oxaziridine

¹A

C₁

1047

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1048

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1049

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1050

CHSNH₂

thioformamide

1051

NHCHSH

Methanimidothioic acid

1052

CH₂OOH

CH2OOH radical

²A

C₁

1053

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1054

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1055

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1056

C₂H₄O⁺

ethylene oxide cation

1057

CH₂CHOH

ethenol

¹A^'

C_s

1058

CH₃CHO

Acetaldehyde

¹A^'

C_s

1059

CH₃CHO⁺

acetaldehyde cation

1060

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1061

C₂H₄S

Thiirane

¹A₁

C_2v

1062

CH₂CHSH

Ethenethiol

1063

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1064

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1065

NH₂CHOH⁺

Formamide, O-protonated

1066

CH₂(OH)₂

methanediol

¹A

C₂

1067

CH₃SSH

Hydrogen methyl disulfide

1068

HSCH₂SH

Methanedithiol

1069

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1070

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1071

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1072

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1073

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1074

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1075

CH₃OCH₂

methoxymethyl radical

²A

C₁

1076

NH₂CH₂OH

aminomethanol

1077

CH₃CH₂OH

Ethanol

¹A^'

C_s

1078

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1079

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1080

CH₃CH₂SH

ethanethiol

¹A

C₁

1081

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1082

CH₃SCH₃⁺

dimethyl sulfide cation

1083

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1084

CuF₂

Copper difluoride

²Π_g

D_∞h

1085

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1086

FCN

Cyanogen fluoride

¹Σ

C_∞v

1087

ClCN

chlorocyanogen

¹Σ

C_∞v

1088

BrCN

Cyanogen bromide

¹Σ

C_∞v

1089

FBO

Boron monofluoride monoxide

1090

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1091

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1092

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1093

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1094

BeBr₂

Beryllium bromide

1095

CaBr₂

Calcium dibromide

1096

FCO

Carbonyl fluoride

²A^'

C_s

1097

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1098

ClCO

carbonyl monochloride

²A^'

C_s

1099

BF₂

Boron difluoride radical

²A₁

C_2v

1100

FNO

Nitrosyl fluoride

¹A^'

C_s

1101

ClNO

Nitrosyl chloride

¹A^'

C_s

1102

FNS

Thionitrosyl fluoride

¹A^'

C_s

1103

FSN

Thiazyl fluoride

¹A^'

C_s

1104

OPCl

Phosphorus oxychloride

1105

BrNO

Nitrosyl bromide

¹A^'

C_s

1106

CF₂

Difluoromethylene

¹A₁

D_∞h

1107

CF₂

Difluoromethylene

³B₁

C_2v

1108

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1109

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1110

CFCl

chlorofluoromethylene

¹A^'

C_s

1111

SiF₂

Silicon difluoride

¹A₁

C_2v

1112

SiF₂

Silicon difluoride

³B₁

C_2v

1113

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1114

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1115

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1116

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1117

GeF₂

Germanium difluoride

¹A₁

C_2v

1118

GeCl₂

Germanium dichloride

¹A₁

C_2v

1119

CBr₂

dibromomethylene

¹A₁

C_2v

1120

CBr₂

dibromomethylene

³B₁

C_2v

1121

FOO

Dioxygen monofluoride radical

²A^"

C_s

1122

FOO⁺

Fluorine dioxide cation

1123

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1124

OClO

Chlorine dioxide

²B₁

D_∞h

1125

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1126

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1127

ClSO

Sulfur chloride oxide

²A^"

C_s

1128

BrOO

Bromine dioxide

1129

OBrO

Bromine dioxide radical

²B₁

C_2v

1130

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1131

PF₂

Phosphorus difluoride

1132

PF₂⁺

Phosphorus difluoride cation

1133

FClO

chlorosyl fluoride

¹A^'

C_s

1134

F₂O

Difluorine monoxide

¹A₁

C_2v

1135

ClOF

Chlorine hypofluorite

¹A^'

C_s

1136

SF₂

sulfur difluoride

¹A₁

C_2v

1137

SF₂^-

sulfur difluoride anion

²A^'

C_s

1138

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1139

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1140

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1141

SCl₂

Sulfur dichloride

¹A₁

C_2v

1142

SeF₂

Selenium difluoride

1143

BrOCl

Bromine hypochlorite

¹A^'

C_s

1144

SeCl₂

Selenium Dichloride

1145

SBr₂

Sulfur dibromide

1146

SeBr₂

Selenium dibromide

1147

BrOBr

Bromine oxide

¹A₁

C_2v

1148

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1149

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1150

Br₃^-

tribromide anion

1151

SFCl

Sulfur chloride fluoride

1152

HCCF

Fluoroacetylene

¹Σ

C_∞v

1153

HCCCl

Chloroacetylene

¹Σ

C_∞v

1154

HCCBr

bromoacetylene

¹Σ

C_∞v

1155

HFCO

formyl fluoride

¹A^'

C_s

1156

HFCO⁺

formyl fluoride cation

²A^'

C_s

1157

COHCl

Formyl chloride

¹A^'

C_s

1158

COHBr

Formyl bromide

¹A^'

C_s

1159

CHCl₂

dichloromethyl radical

²B₁

C_2v

1160

CHCl₂

dichloromethyl radical

²A^'

C_s

1161

CHF₂

difluoromethyl radical

²A

C_s

1162

CHF₂⁺

difluoromethyl cation

1163

CHFCl

Chlorofluoromethyl radical

1164

CHFCl⁺

Chlorofluoromethyl cation

1165

CHCl₂⁺

dichloromethyl cation

1166

CHBr₂

dibromomethyl radical

1167

HOClO

Chlorous acid

¹A

C₁

1168

NHF₂

difluoramine

1169

NHCl₂

dichloroamine

1170

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1171

CH₂FCl

fluorochloromethane

¹A^'

C_s

1172

SiH₂F₂

difluorosilane

1173

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1174

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1175

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1176

CH₂Br₂

dibromomethane

¹A₁

C_2v

1177

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1178

CH₃MgBr

Methyl Magnesium Bromide

1179

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1180

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1181

C₂H₃Br

vinyl bromide

¹A^'

C_s

1182

CH₂FOH

fluoromethanol

1183

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1184

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1185

CHClCH₃

1-chloroethyl radical

²A

C₁

1186

C₂H₅F

fluoroethane

¹A^'

C_s

1187

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1188

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1189

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1190

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1191

C₄

Carbon tetramer

³Σ_g

D_∞h

1192

C₄

Carbon tetramer

1193

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1194

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1195

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1196

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1197

C₄H₄

cyclobutadiene

¹A_g

D_2h

1198

C₄H₄

Tetrahedrane

1199

C₄H₆

1-Methylcyclopropene

¹A

C₁

1200

C₄H₆

Cyclobutene

¹A₁

C_2v

1201

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1202

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1203

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1204

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1205

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1206

C₄H₈

methylcyclopropane

¹A^'

C_s

1207

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1208

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1209

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1210

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1211

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1212

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1213

Li₃N

trilithium nitride

¹A^'

D_3h

1214

Li₃N

trilithium nitride

¹A₁

C_3v

1215

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1216

As₄

Arsenic tetramer

¹A₁

T_d

1217

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1218

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1219

H₂CNCN

cyanamide, methylene

1220

HNCCNH

Ethenediimine

1221

C₃H₃N

acrylonitrile

¹A^'

C_s

1222

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1223

CH₃N₃

methyl azide

¹A^'

C_s

1224

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1225

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1226

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1227

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1228

CH₅N₃

Guanidine

¹A

C₁

1229

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1230

H₂NCHCHNH₂

diaminoethylene

1231

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1232

CH₆N₃⁺

guanidinium

¹A₁

D₃

1233

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1234

CH₇N₃

triaminomethane

1235

C₄H₈

cyclobutane

¹A₁

D_2d

1236

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1237

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1238

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1239

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1240

N(SiH₃)₃

trisilylamine

1241

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1242

(CH₃)₃NH⁺

protonated trimethyl amine

1243

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1244

ONNO

NO dimer

¹A_g

trans C2H

1245

ONNO

NO dimer

¹A₁

cis C2V

1246

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1247

CS₃^--

Carbonotrithioate

1248

NO₃

Nitrogen trioxide

²B₂

one long, two short

1249

NO₃^-

nitrate anion

¹A₁^'

D_3h

1250

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1251

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1252

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1253

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1254

SO₃^--

Sulfate dianion

1255

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1256

SeO₃

selenium trioxide

¹A₁^'

D_3h

1257

S₄

Sulfur tetramer

1258

S₄

Sulfur tetramer

1259

S₄

Sulfur tetramer

1260

HCO₃^-

bicarbonate anion

1261

HNO₃

Nitric acid

¹A^'

C_s

1262

HSO₃

Hydroxysulfonyl radical

²A

C₁

1263

NH₂NO₂

nitramide

¹A^'

C_s

1264

C₃H₂O

Propadienal

1265

C₃H₂O

Propadienal

1266

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1267

H₂CO₃

Carbonic acid

¹A₁

C_2v

1268

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1269

H₂SO₃

Sulfurous acid

¹A^'

C_s

1270

CH₃NCO

methylisocyante

1271

HOCH₂CN

cyanomethanol

1272

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1273

CH₃ONO

Methyl nitrite

¹A^'

C₁

1274

NH₂COOH

Carbamic acid

¹A^'

C_s

1275

NH₂COOH

Carbamic acid

¹A

C₁

1276

H₃AlO₃

Aluminum hydroxide

1277

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1278

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1279

CH₂CHCHO

Acrolein

¹A^'

C_s

1280

CH₂CHCHO

Acrolein

1281

NH₂CONH₂

Urea

¹A

C₂

1282

NH₂CONH₂

Urea

¹A₁

C_2v

1283

CH₃COOH

Acetic acid

¹A^'

C_s

1284

CH₃OCHO

methyl formate

¹A^'

C_s

1285

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1286

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1287

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1288

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1289

CH₂C(OH)NH₂

1-amino vinyl alchohol

1290

CH₃C(OH)=NH

Ethaninidic acid

1291

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1292

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1293

CH₃CONH₂

Acetamide

¹A^'

C₁

1294

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1295

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1296

CH₃CSNH₂

Ethanethioamide

1297

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1298

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1299

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1300

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1301

C₃H₅OH

Cyclopropanol

¹A

C₁

1302

C₃H₆O

2-Propen-1-ol

¹A

C₁

1303

C₃H₆O

Acetone enol

¹A^'

C_s

1304

C₃H₆O

Oxetane

¹A₁

C_2v

1305

C₃H₆O

Oxetane

¹A^'

C_s

1306

C₃H₆O

Propylene oxide

¹A

C₁

1307

CH₃CH₂CHO

Propanal

¹A^'

C_s

1308

CH₃COCH₃^-

acetone anion

²A^'

C_s

1309

C₃H₆S

Thietane

¹A^'

C_s

1310

C₃H₆S

Thiirane, methyl-

¹A

C₁

1311

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1312

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1313

C₃H₇OH

1-Propanol

¹A^'

C_s

1314

C₃H₇OH

1-Propanol

1315

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1316

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1317

Li₂F₂

Lithium fluoride dimer

1318

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1319

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1320

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1321

FNO₂

Nitryl fluoride

¹A₁

C_2v

1322

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1323

ClNO₂

Nitryl chloride

¹A₁

C_2v

1324

ClONO

chlorine nitrite

¹A^'

CS cis

1325

BrONO

Bromine nitrite

¹A^'

CS trans

1326

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1327

CF₂O

Carbonic difluoride

¹A₁

C_2v

1328

CF₂O⁺

Carbonic difluoride cation

1329

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1330

CCl₂O

Phosgene

¹A₁

C_2v

1331

Cl₂CS

Thiophosgene

¹A₁

C_2v

1332

COBr₂

Carbonic dibromide

¹A₁

C_2v

1333

BF₃

Borane, trifluoro-

¹A^'

D_3h

1334

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1335

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1336

BF₃⁺

boron trifluoride cation

1337

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1338

BClF₂

Chlorodifluoroborane

1339

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1340

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1341

BCl₃⁺

Boron Trichloride cation

1342

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1343

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1344

BBr₃

Boron tribromide

¹A₁^'

D_3h

1345

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1346

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1347

CF₂Cl

difluorochloromethyl radical

1348

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1349

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1350

CFCl₂

dichlorofluoromethyl radical

1351

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1352

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1353

CBr₃

tribromomethyl radical

1354

FOOF

Perfluoroperoxide

¹A

C₂

1355

ClO₂F

Chloryl fluoride

¹A^'

C_s

1356

F₂SO

Thionyl Fluoride

¹A^'

C_s

1357

ClOOCl

Dichlorine dioxide

¹A

C₂

1358

SOCl₂

thionyl chloride

¹A^'

C_s

1359

SSCl₂

Thiothionyl chloride

1360

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1361

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1362

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1363

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1364

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1365

NCl₃

nitrogen trichloride

¹A₁

C_3v

1366

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1367

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1368

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1369

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1370

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1371

ClSSCl

Disulfur dichloride

¹A

C₂

1372

SF₃

Sulfur trifluoride

²A^'

C_s

1373

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1374

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1375

HClO₃

Chloric Acid

¹A^'

C_s

1376

HClO₃

Chloric Acid

¹A

C₁

1377

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1378

SiHF₃

trifluorosilane

1379

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1380

CDCl₃

trichloromethane-d

¹A₁

C_3v

1381

CHCl₃

Chloroform

¹A₁

C_3v

1382

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1383

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1384

CHFClBr

fluorochlorobromomethane

¹A

C₁

1385

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1386

CHBr₂F

dibromofluoromethane

1387

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1388

CHBr₃

bromoform

¹A₁

C_3v

1389

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1390

AsF₃H⁺

Arsenic trifluoride, protonated

1391

C₂H₂F₂

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

¹A_g

C_2h

1392

C₂H₂F₂

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

¹A₁

C_2v

1393

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1394

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1395

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1396

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1397

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1398

CHClCHCl

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

¹A₁

C_2v

1399

CHBrCHBr

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

1400

CHBrCHBr

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

1401

CH₃COF

Acetyl fluoride

¹A^'

NULL

1402

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1403

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1404

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1405

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1406

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1407

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1408

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1409

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1410

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1411

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1412

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1413

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1414

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1415

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1416

CH₂CHCH₂F

Allyl Fluoride

1417

CH₂CHCH₂F

Allyl Fluoride

1418

CH₃CHCHF

trans-1-Fluoro-1-propene

1419

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1420

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1421

CH₂FCH₂OH

2-fluoroethanol

1422

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1423

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1424

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1425

CH₂FCH₂CH₃

1-Fluoropropane

1426

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1427

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1428

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1429

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1430

B₅H₉

pentaborane9

1431

C₅H₄

pentatetraene

1432

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1433

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1434

C₅H₆

Propellane

¹A₁

D_3h

1435

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1436

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1437

C₅H₈

1-pentyne

¹A^'

C_s

1438

C₅H₈

Bicyclo[1.1.1]pentane

1439

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1440

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1441

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1442

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1443

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1444

C₄H₄N

pyrrolide radical

²A₂

C_2v

1445

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1446

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1447

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1448

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1449

C₄H₅N

Pyrrole

¹A₁

C_2v

1450

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1451

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1452

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1453

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1454

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1455

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1456

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1457

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1458

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1459

B₂O₃

diboron trioxide

1460

B₂O₃

diboron trioxide

1461

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1462

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1463

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1464

HOONO₂

peroxy nitric acid

¹A

C₁

1465

HSO₄^-

bisulfate anion

¹A^'

C_s

1466

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1467

CHOCOOH

oxo acetic acid

¹A^'

C_s

1468

CHOOCHO

diformyl ether

1469

H₂SO₄

Sulfuric acid

¹A

C₁

1470

H₂SeO₄

Selenic acid

¹A

C₂

1471

C₃H₃NO

Isoxazole

¹A^'

C_s

1472

C₃H₃NO

Oxazole

¹A^'

C_s

1473

C₃H₃NS

Thiazole

1474

H₃PO₄

Phosphoric Acid

¹A

C₃

1475

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1476

C₄H₄Se

selenophene

1477

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1478

HOCHCCHOH

allenediol

¹A

C₂

1479

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1480

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1481

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1482

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1483

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1484

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1485

CH₂CHSCHCH₂

Divinyl sulfide

1486

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1487

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1488

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1489

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1490

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1491

C₄H₁₀O

1-Butanol

¹A^'

C_s

1492

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1493

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1494

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1495

C₄H₉SH

1-Butanethiol

1496

ClONO₂

Chlorine nitrate

¹A^'

C_s

1497

BrONO₂

Bromine nitrate

¹A^'

C_s

1498

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1499

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1500

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1501

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1502

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1503

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1504

CCl₄

Carbon tetrachloride

¹A₁

T_d

1505

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1506

CBrCl₂F

bromodichlorofluoromethane

1507

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1508

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1509

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1510

CBr₂ClF

dibromochlorofluoromethane

1511

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1512

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1513

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1514

CBr₄

Carbon tetrabromide

¹A₁

T_d

1515

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1516

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1517

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1518

SeF₄

Selenium tetrafluoride

1519

SCl₄

Sulfur tetrachloride

1520

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1521

HClO₄

perchloric acid

¹A

C_s

1522

CF₃OH

trifluoromethanol

¹A^'

C_s

1523

CH₂ClCCCl

1,3-dichloropropyne

1524

CHCl₂CCH

3,3-dichloropropyne

1525

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1526

CHCl₂CHO

dichloroacetaldehyde

1527

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1528

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1529

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1530

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1531

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1532

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1533

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1534

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1535

CH₂FCH₂CH₂F

1,3-difluoropropane

1536

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1537

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1538

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1539

C₂H₂N₂O

Furazan

1540

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1541

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1542

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1543

C₆H₅

phenyl

²A₁

C_2v

1544

C₆H₅^-

phenyl anion

¹A₁

C_2v

1545

C₆H₆

Prismane

1546

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1547

C₆H₆

Benzvalene

¹A₁

C_2v

1548

C₆H₆

Dewar Benzene

1549

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1550

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1551

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1552

C₆H₈

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

¹A^'

C_2h

1553

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1554

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1555

C₆H₁₂

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

¹A^'

C_s

1556

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1557

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1558

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1559

C₆H₁₂

hex-1-ene

¹A^'

C_s

1560

N₃P₃

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

1561

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1562

C₆H₆

Fulvene

¹A₁

C_2v

1563

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1564

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1565

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1566

C₂O₄^--

oxalate anion

¹A₁

D_2d

1567

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1568

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1569

C₃H₂O₃

vinylene carbonate

1570

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1571

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1572

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1573

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1574

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1575

C₅H₆O

2H-Pyran

1576

C₅H₆O

2-methylfuran

¹A^'

C_s

1577

C₅H₆O

3-Methylfuran

¹A^'

C_s

1578

C₅H₆O

Pentadienal

1579

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1580

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1581

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1582

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1583

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1584

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1585

C₃H₇ONO

Propyl nitrite

¹A

C₁

1586

C₅H₈O

Cyclopentanone

¹A

C₂

1587

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1588

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1589

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1590

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1591

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1592

C₄F₂

difluorobutadiyne

1593

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1594

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1595

C₂ClF₃

Ethene, chlorotrifluoro-

1596

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1597

CFClCClF

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

¹A_G

C_2h

1598

CFClCFCl

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

¹A₁

C_2v

1599

C₂Br₄

tetrabromoethene

1600

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1601

SiF₅^-

silicon pentafluoride anion

1602

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1603

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1604

SF₅

Sulfur pentafluoride

²A₁

C_4v

1605

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1606

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1607

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1608

CHFClCHClF

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

¹A_G

C_i

1609

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1610

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1611

CHFClCHFCl

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

¹A

C₂

1612

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1613

CHCl₂CHCl₂

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

1614

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1615

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1616

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1617

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1618

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1619

C₄H₈O₂

Butanoic acid

¹A

C₁

1620

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1621

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1622

C₇H₁₂

Norbornane

¹A₁

C_2v

1623

CH(CN)₃

tricyanomethane

1624

HN=C=C(CN)₂

Dicyanoketenimine

1625

C₆H₁₅N

triethylamine

¹A

C₃

1626

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1627

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1628

C₅H₈O₂

Acetylacetone

¹A

C₂

1629

C₇H₁₀

Norbornene

1630

C₆H₁₂O

Oxepane

1631

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1632

F₂CCCF₂

tetrafluoroallene

1633

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1634

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1635

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1636

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1637

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1638

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1639

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1640

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1641

C₈H₆

Calicene

¹A₁

C_2v

1642

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1643

C₈H₆

Pentalene

¹A_g

C_2h

1644

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1645

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1646

S₄N₄

Tetrasulfur tetranitride

1647

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1648

C₅H₉NO₂

Proline

¹A

C₁

1649

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1650

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1651

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1652

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1653

CF₂ClCF₂Cl

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

¹A_g

C_2h

1654

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1655

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1656

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1657

C₆H₄Cl₂

1,4-dichlorobenzene

1658

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1659

C₉H₈

Indene

¹A^'

C_s

1660

C₉H₈

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

¹A₁

D_2d

1661

C₉H₂₀

Nonane

¹A₁

C_2v

1662

C(CN)₄

tetracyanomethane

¹A₁

T_d

1663

C₅H₄N₄

purine

¹A

C_s

1664

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1665

C₃Cl₃N₃

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

¹A₁^'

D_3h

1666

C₃F₆

hexafluoropropene

1667

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1668

C₈H₁₈O

1-Octanol

1669

C₁₀H₈

Azulene

¹A₁

C_2v

1670

C₁₀H₈

naphthalene

¹A_g

D_2h

1671

C₁₀H₁₀

bullvalene

1672

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1673

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1674

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1675

C₁₂H₈

biphenylene

¹A_g

D_2h

1676

C₁₂H₁₀

Heptalene

¹A

C₂

1677

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1678

S₂F₁₀

disulphur decafluoride

1679

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1680

C₁₆H₁₀

Pyrene

¹A_g

D_2h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	HeH	Helium hydride	heh
5	Na⁺	Sodium atom cation	na+
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	CuH	Copper monohydride	cuh
15	Be^-	Beryllium atom anion	be-
16	Ca^-	Calcium atom anion	ca-
17	Ca⁺	Calcium atom cation	ca+
18	Zn	Zinc atom	zn
19	Zn^-	Zinc atom anion	zn-
20	Zn⁺	Zinc atom cation	zn+
21	ZnH	Zinc monohydride	znh
22	CaH₂	Calcium Hydride	cah2
23	ZnH₂	Zinc hydride	znh2
24	B^-	Boron atom anion	b-
25	AlH₄^-	Aluminum tetrahydride anion	alh4-
26	C^-	Carbon atom anion	c-
27	Ti	Titanium atom	ti
28	Ti^-	Titanium atom anion	ti-
29	Ti⁺	Titanium atom cation	ti+
30	Sn	Tin atom	sn
31	Sn⁺	Tin cation	sn+
32	SnH₄	Stannane	snh4
33	Sb	Antimony atom	sb
34	SbH	Antimony monohydride	sbh
35	SbH₃	Stibine	sbh3
36	Cr	Chromium atom	cr
37	Te	Tellurium atom	te
38	Te⁺	Tellurium atom cation	te+
39	TeH	Telluryl radical	teh
40	H₂Te	Hydrogen Telluride	h2te
41	Mn	Manganese atom	mn
42	I	Iodine atom	iodine
43	I^-	Iodine atom anion	iodine-
44	I⁺	Iodine atom cation	iodine+
45	HI	Hydrogen iodide	hi
46	HI⁺	Hydrogen iodide cation	hi+
47	H₂F⁺	dihydrogen fluoride cation	h2f+
48	H₂I⁺	Iodonium	h2i+
49	Fe	Iron atom	fe
50	Xe	Xenon atom	xe
51	XeH⁺	Xenon, protonated	xeh+
52	Co	Cobalt atom	cobalt
53	Ni	Nickel atom	ni
54	LiK	Lithium Potassium	lik
55	NaK	Sodium Potassium	nak
56	NaK⁺	Sodium Potassium diatomic cation	nak+
57	K₂	Potassium diatomic	k2
58	Cu₂	Copper diatomic	cu2
59	BC⁺	boron monocarbide cation	bc+
60	SiC⁺	silicon monocarbide cation	sic+
61	ZnCH₂	Zinc methylene	znch2
62	CuCH₃	monomethyl copper	cuch3
63	ZnCH₃	Zinc monomethyl	znch3
64	CH₂SiH₂	silaethylene	ch2sih2
65	C₂H₅⁺	Ethyl cation	c2h5+
66	CH₃SiH₃	methyl silane	ch3sih3
67	TiN	Titanium mononitride	tin
68	SbN	Antimony nitride	sbn
69	HNB	hydrogen nitrogen boron	hnb
70	HPO	Hydrogen phosphorus oxide	hpo
71	P₂H₄	Diphosphine	p2h4
72	LiO^-	lithium oxide anion	lio-
73	NaO^-	sodium oxide anion	nao-
74	KO	Potassium monoxide	ko
75	KO⁺	Potassium monoxide cation	ko+
76	CuO	Copper Monoxide	cuo
77	MgO^-	magnesium oxide anion	mgo-
78	ZnO	zinc monoxide	zno
79	SeS	Selenium monosulfide	ses
80	TeO	Tellurium monoxide	teo
81	Te₂	Tellurium diatomic	te2
82	KOH	Potassium hydroxide	koh
83	CaOH	Calcium monohydroxide	caoh
84	CH₃O	Methoxy radical	ch3o
85	CH₃S	thiomethoxy	ch3s
86	H₂ONH₃	Water Ammonia Dimer	h2onh3
87	KF	Potassium Fluoride	kf
88	KCl	Potassium Chloride	kcl
89	CuF	Copper monofluoride	cuf
90	CuCl	Copper monochloride	cucl
91	KBr	Potassium Bromide	kbr
92	LiI	Lithium Iodide	lii
93	NaI	Sodium Iodide	nai
94	KI	Potassium Iodide	ki
95	CaF	Calcium monofluoride	caf
96	CaCl	calcium monochloride	cacl
97	ZnF^-	Zinc monofluoride anion	znf-
98	ZnF⁺	Zinc monofluoride cation	znf+
99	ZnCl	Zinc monochloride	zncl
100	AlI	Aluminum monoiodide	ali
101	PCl	phosphorus chloride	pcl
102	SbF	Antimony monofluoride	sbf
103	SbCl	Antimony monochloride	sbcl
104	IO	Iodine monoxide	io
105	ClF^-	clorine monofluoride anion	clf-
106	IF	Iodine monofluoride	if
107	ICl	Iodine monochloride	icl
108	IBr	Iodine monobromide	ibr
109	I₂	Iodine diatomic	i2
110	I₂⁺	Iodine diatomic cation	i2+
111	DOCl	Hypochlorous acid-d	docl
112	HOI	Hypoiodous acid	hoi
113	FHF	Hydrogen difluoride	fhf
114	H₂F₂	Hydrogen fluoride dimer	h2f2
115	CH₃I	methyl iodide	ch3i
116	SiH₃I	Silyl Iodide	sih3i
117	C₃H₃	Propargyl radical	propargyl
118	Zn(CH₃)₂	dimethyl zinc	dmz
119	KCN	Potassium cyanide	kcn
120	CuCN	Copper cyanide	cucn
121	N₃^-	azide anion	n3-
122	HCNN	diazomethyl radical	hcnn
123	CH₂N₂	diazirine	ch2n2
124	C₂H₅N	Aziridine	c2h5n
125	CH₂CHNH₂	aminoethene	aminoethene
126	CH₂NCH₃	N-methylmethanimine	nmm
127	NH₂BHNH₂	diaminoborane	nh2bhnh2
128	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
129	CNO^-	fulminate	cno-
130	NCO^-	cyanate	nco-
131	SCN	thiocyanato radical	scn
132	SCN^-	thiocyanide anion	scn-
133	BO₂	Boron dioxide	bo2
134	SCTe	Carbon sulfide Telluride	scte
135	PO₂^-	Phosphorus dioxide anion	po2-
136	TeO₂	Tellurium Dioxide	teo2
137	CS₂H⁺	Carbon disulfide, protonated	cs2h+
138	HCO₂^-	formate anion	hco2-
139	HNNO	nitrosoazane	hnno
140	CH₂CO⁺	Ketene cation	ch2co+
141	CH₂CHO	Vinyloxy radical	ch2cho
142	CH₃CO	Acetyl radical	ch3co
143	CH₃CO^-	Acetyl anion	ch3co-
144	CH₃CO⁺	acetyl cation	ch3co+
145	CH₃OO	methylperoxy radical	ch3oo
146	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
147	CH₃OOH	Methyl peroxide	ch3ooh
148	H₂OH₂CO	water formaldehyde dimer	h2oh2co
149	CH₃OHH₂O	methanol water dimer	ch3ohh2o
150	H₂OCH₃OH	water methanol dimer	h2och3oh
151	ZnF₂	Zinc difluoride	znf2
152	ICN	Cyanogen iodide	icn
153	MgCl₂	Magnesium dichloride	mgcl2
154	ZnCl₂	Zinc dichloride	zncl2
155	CaF₂	Calcium difluoride	caf2
156	INO	Nitrosyl iodide	ino
157	CCl₂	dichloromethylene	ccl2
158	ClOO	chloroperoxy radical	cloo
159	ClS₂	Sulfur chloride	cls2
160	NF₂	Difluoroamino radical	nf2
161	I₃^-	triiodide	i3-
162	HCCF⁺	fluoroacetylene cation	hccf+
163	BHF₂	Difluoroborane	bhf2
164	BHCl₂	Borane, dichloro-	bhcl2
165	CH₂FI	fluoroiodomethane	ch2fi
166	CH₂ClI	chloroiodomethane	ch2cli
167	CH₂BrI	bromoiodomethane	ch2bri
168	CH₂I₂	Diiodomethane	ch2i2
169	CH₂CHF⁺	fluoroethene cation	ch2chf+
170	C₂H₃I	Vinyl iodide	c2h3i
171	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
172	C₂H₅I	Ethyl iodide	c2h5i
173	XeF₂	Xenon difluoride	xef2
174	H₂CCCCH₂	Butatriene	h2cccch2
175	CH₃CCCH₃	2-Butyne	c503173
176	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
177	B(CH₃)₃	trimethylborane	bme3
178	Al(CH₃)₃	trimethyl aluminum	tma
179	C(CH₃)₃	Tert-butyl radical	tbutyl
180	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
181	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
182	SiH(CH₃)₃	trimethylsilane	trimsi
183	C₂N₂⁺	Cyanogen cation	c2n2+
184	P₄	Phosphorus tetramer	p4
185	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	dmdiazz
186	C₃H₇N	Azetidine	azet
187	C₂H₈N₂	Ethylenediamine	ethdiam
188	CH₃NHNHCH₃	dimethyl hydrazine	dmh
189	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
190	Li₂O₂	dilithium dioxide	li2o2
191	K₂O₂	dipotassium dioxide	k2o2
192	B₂O₂	Diboron dioxide	b2o2
193	CO₃^--	carbonate	co3--
194	TeO₃	Tellurium trioxide	teo3
195	C₂H₂CO	cyclopropenone	c2h2co
196	HCCCHO	2-propynal	hcccho
197	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
198	H₂CS₃	thiocarbonic acid	h2cs3
199	C₂H₃NO	Nitrosoethylene	c2h3no
200	CH₃COO^-	acetate anion	ch3coo-
201	H₃BO₃	Boric acid	h3bo3
202	C₃H₄O	2-Propyn-1-ol	c107197
203	C₃H₄O	Methylketene	c6004440
204	NH₂CONH₂⁺	Urea cation	urea+
205	NH₂CSNH₂	Thiourea	thiourea
206	C₂H₄O₂	1,3-dioxetane	c2h4o2
207	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
208	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
209	HCOOHH₂O	Formic acid water dimer	hcoohh2o
210	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
211	CH₃COCH₃	Acetone	acetone
212	C₂H₆O₂	1,2-Ethanediol	ethdiol
213	CH₃OOCH₃	dimethylperoxide	dmp
214	CH₃SOCH₃	Dimethyl sulfoxide	dmso
215	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
216	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
217	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
218	C₃H₇SH	1-Propanethiol	prsh
219	CH₃CHSHCH₃	2-Propanethiol	isoprsh
220	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
221	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
222	Na₂F₂	Sodium Fluoride Dimer	na2f2
223	Na₂Cl₂	Disodium dichloride	na2cl2
224	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
225	AlF₂Cl	Aluminum chloride difluoride	alclf2
226	AlFCl₂	Aluminum dichloride fluoride	alcl2f
227	AlCl₃	Aluminum trichloride	alcl3
228	AlBr₃	Aluminum Bromide	albr3
229	ClO₃	Chlorine trioxide	clo3
230	ClO₃^-	chlorate anion	clo3-
231	BrO₃^-	Bromate anion	bro3-
232	CF₃	Trifluoromethyl radical	cf3
233	CCl₃	Trichloromethyl radical	ccl3
234	CCl₃^-	Trichloromethyl anion	ccl3-
235	SiCl₃	trichlorosilyl radical	sicl3
236	FSSF	Difluorodisulfane	fssf
237	S₂F₂	Thio-thionyl fluoride	s2f2
238	SeOCl₂	selenium oxychloride	seocl2
239	SbF₃	Antimony Trifluoride	sbf3
240	SbCl₃	Antimony Trichloride	sbcl3
241	AsBr₃	Arsenic tribromide	asbr3
242	NI₃	Nitrogen triiodide	ni3
243	PI₃	Phosphorus triiodide	pi3
244	BrF₃	Bromine trifluoride	brf3
245	IF₃	iodone trifluoride	if3
246	CHF₂Cl	difluorochloromethane	chf2cl
247	CHF₂I	difluoroiodomethane	chf2i
248	CHFClI	fluorochloroiodomethane	chfcli
249	CHCl₂I	dichloroiodomethane	chcl2i
250	CHI₃	Iodoform	chi3
251	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
252	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
253	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
254	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
255	CH₂CFCH₃	2-fluoropropene	2fpro
256	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
257	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
258	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
259	C₅H₆	1,3-Cyclopentadiene	c542927
260	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
261	C₅H₆	3-Penten-1-yne, (E)-	c2004695
262	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
263	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
264	C₅H₆	Cyclopropylacetylene	c6746947
265	C₅H₇	1,3-pentadienyl radical	pdyl
266	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
267	C₅H₈	1,2-Pentadiene	c591957
268	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
269	C₅H₈	1,3-Pentadiene, (E)-	c2004708
270	C₅H₈	1,4-Pentadiene	c591935
271	C₅H₈	2,3-Pentadiene	c591968
272	C₅H₈	Cyclobutane, methylene-	c1120565
273	C₅H₈	Cyclopentene	c142290
274	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
275	C₅H₁₀	1-Butene, 2-methyl-	c563462
276	C₅H₁₀	2-Butene, 2-methyl-	c513359
277	C₅H₁₀	2-Pentene, (E)-	c646048
278	C₅H₁₀	2-Pentene, (Z)-	c627203
279	C₅H₁₀	Cyclopentane	c287923
280	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
281	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
282	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
283	C₅H₁₂	Butane, 2-methyl-	buta2
284	C₅H₁₂	Pentane	pentane
285	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
286	Si(CH₃)₄	tetramethylsilane	tms
287	C₃H₂N₂	Malononitrile	c3h2n2
288	C₂H₃N₃	1H-1,2,4-Triazole	c288880
289	C₃H₄N₂	1H-Pyrazole	1hpyraz
290	C₄H₅N	(E)-2-Butenenitrile	c627269
291	C₄H₅N	(Z)-2-Butenenitrile	c1190767
292	C₄H₅N	2H-pyrrole	pyrrole2
293	C₄H₅N	3H-pyrrole	pyrrole3
294	C₄H₅N	Cyclopropanecarbonitrile	c5500210
295	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
296	C₃H₆N₂	3-Aminopropionitrile	c151188
297	C₅H₈	Spiropentane	c157404
298	C₄H₉N	Cyclobutylamine	cbam
299	C₄H₉N	Pyrrolidine	pyrrolidine
300	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
301	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
302	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
303	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
304	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
305	CaCO₃	Calcium Carbonate	caco3
306	PO₄^---	phosphate	po4---
307	SO₄^--	sulfate	so4--
308	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
309	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
310	CH₃NO₃	Methyl nitrate	ch3no3
311	C₄H₄O	Furan	furan
312	C₄H₄O⁺	Furan cation	furan+
313	C₄H₄S	Thiophene	furans
314	C₃H₄O₂	β–Propiolactone	beta
315	C₃H₄O₂	2-Propenoic acid	propenoic2
316	C₃H₄O₂	propanedial	propanedial
317	C₃H₄O₂	propenalol	propenalol
318	C₂H₄O₃	trioxolane124	triox
319	CH₂CHCONH₂	Acrylamide	c79061
320	CH₅N₃S	Hydrazinecarbothioamide	c79196
321	H₂NCH₂COOH	Glycine	glycine
322	C₄H₆O	cis-2-butenal	butenal2c
323	C₄H₆O	Cyclobutanone	cbutone
324	C₄H₆O	Furan, 2,3-dihydro-	furan23h
325	C₄H₆O	Furan, 2,5-dihydro-	furan25h
326	CHOCHCHCH₃	2-Butenal	butenal2
327	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
328	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
329	C₂H₆N₂O	Urea, methyl-	c598505
330	C₃H₆O₂	1,3-Dioxolane	dioxolane
331	CH₃COOCH₃	methyl acetate	aame
332	C₃H₇NO	dimethylformamide	dmf
333	C₃H₇NO	Propanamide	propanam
334	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
335	C₄H₈O	Cyclobutanol	c2919235
336	C₄H₈O	Furan, tetrahydro-	thf
337	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
338	CH₃COCH₂CH₃	2-Butanone	buta2one
339	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
340	CHOCH₂CH₂CH₃	Butanal	butanal
341	C₃H₈O₂	1,3-Propanediol	c504632
342	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
343	C₃H₈O₂	Methane, dimethoxy-	c109875
344	C₃H₈O₂	Propylene glycol	c57556
345	C₃H₈S₂	1,3-Propanedithiol	c109808
346	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
347	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
348	C₄H₁₀O	Ethoxy ethane	etoet
349	C₄H₁₀O	Propane, 2-methoxy-	c598538
350	C₄H₁₀O⁺	1-Butanol cation	butanol1+
351	C₂H₅SC₂H₅	Diethyl sulfide	etset
352	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
353	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
354	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
355	FNO₃	Fluorine nitrate	fno3
356	TiCl₄	Titanium tetrachloride	ticl4
357	ClO₄^-	perchlorate anion	clo4-
358	BF₄^-	tetrafluoroboron anion	bf4-
359	ClFO₃	Perchloryl fluoride	clfo3
360	SO₂Cl₂	Sulfuryl chloride	so2cl2
361	F₃NO	Nitrogen trifluoride oxide	f3no
362	F₃PO	Phosphoryl fluoride	pf3o
363	Cl₃PO	Phosphoryl chloride	pcl3o
364	CF₄	Carbon tetrafluoride	cf4
365	SiF₄	Silicon tetrafluoride	sif4
366	CFCl₃	Trichloromonofluoromethane	cfcl3
367	CCl₄⁺	Carbon tetrachloride cation	ccl4+
368	SiCl₄	Silane, tetrachloro-	sicl4
369	CF₃I	trifluoroiodomethane	cf3i
370	CCl₃I	trichloroiodomethane	ccl3i
371	CFClBrI	fluorochlorobromoiodomethane	cfclbri
372	CF₂I₂	difluorodiiodomethane	cf2i2
373	CCl₂I₂	dichlorodiiodomethane	ccl2i2
374	CBr₃I	tribromoiododmethane	cbr3i
375	GeBr₄	Germanium tetrabromide	gebr4
376	CI₄	tetraiodomethane	ci4
377	SiI₄	silicon tetraiodide	sii4
378	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
379	CHClCCl₂	Trichloroethylene	chclccl2
380	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
381	HSO₃F	Fluorosulfonic acid	hso3f
382	CHClCCHCl	1,3-dichloroallene	chclcchcl
383	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
384	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
385	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
386	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
387	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
388	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
389	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
390	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
391	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
392	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
393	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
394	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
395	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
396	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
397	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
398	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
399	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
400	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
401	C₄H₉F	1-fluorobutane	butaf1
402	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
403	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
404	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
405	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
406	XeF₄	Xenon tetrafluoride	xef4
407	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
408	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
409	C₆H₄	Benzyne	benzyne
410	C₆H₆	2,4-Hexadiyne	hexadiyne
411	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
412	C₆H₆	Benzene	benzene
413	C₆H₆⁺	Benzene cation	c6h6+
414	C₆H₈	(E)-hexa-1,3,5-triene	c821078
415	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
416	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
417	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
418	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
419	C₆H₈	3-Methylenecyclopentene	c930267
420	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
421	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
422	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
423	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
424	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
425	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
426	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
427	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
428	C₆H₁₀	1-Hexyne	hexyne1
429	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
430	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
431	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
432	C₆H₁₀	2-Hexyne	c764352
433	C₆H₁₀	cyclohexene	cyclohexene
434	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
435	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
436	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
437	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
438	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
439	C₆H₁₂	(E)-2-Hexene	e2hexene
440	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
441	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
442	C₆H₁₂	2,3-dimethylbut-1-ene	c563780
443	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
444	C₆H₁₂	3-methylenepentane	c760214
445	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
446	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
447	C₆H₁₂	Cyclohexane	cyclohexane
448	C₆H₁₂	Cyclopentane, methyl-	c96377
449	C₆H₁₂	Ethylcyclobutane	c4806615
450	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
451	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
452	C₆H₁₄	Hexane	hexane
453	C₆H₁₄	Pentane, 2-methyl-	penta2
454	C₆H₁₄	Pentane, 3-methyl-	penta3
455	C₄N₂	2-Butynedinitrile	c4n2
456	C₂H₂N₄	sym-tetrazine	ttz
457	C₃H₃N₃	1,3,5-Triazine	triazine135
458	CH₃N₅	5-Aminotetrazole	c4418615
459	C₄H₄N₂	1,3-Diazine	diazine13
460	C₄H₄N₂	Pyrazine	pyrazine
461	C₄H₄N₂	Pyridazine	pyridazine
462	C₄H₄N₂	Succinonitrile	c110612
463	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
464	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
465	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
466	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
467	C₅H₅N	E-2,4-pentadienenitrile	bdcn
468	C₅H₅N	Pyridine	pyridine
469	B₃N₃H₆	borazine	borazine
470	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
471	C₅H₇N	(E)-2-Pentenenitrile	c26294984
472	C₅H₇N	(E)-3-Pentenenitrile	c16529661
473	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
474	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
475	C₅H₇N	Cyclobutanecarbonitrile	c4426113
476	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
477	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
478	C₅H₉N	Pentanenitrile	c110598
479	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
480	C₅H₁₁N	Cyclopentanamine	cypentam
481	C₅H₁₁N	Piperidine	piper
482	C₄H₁₂N₂	1,2-Butanediamine	c4426486
483	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
484	Li₂CO₃	Lithium Carbonate	li2co3
485	C₂H₃NO₃	Oxamic acid	oxamic
486	C₄H₄O₂	2(5H)-Furanone	furanone
487	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
488	C₂H₄N₂O₂	Oxalamide	oxalamide
489	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
490	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
491	C₂H₄O₄	Formic acid dimer	fadimer
492	C₄H₅NO	3-Methylisoxazole	isox3m
493	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
494	C₄H₅NS	4-Methylthiazole	c693958
495	C₅H₆S	Thiophene, 2-methyl-	c554143
496	C₅H₆S	Thiophene, 3-methyl-	c616444
497	C₄H₆O₂	2,3-Butanedione	c431038
498	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
499	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
500	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

BC⁺

boron monocarbide cation

bc+

SiC⁺

silicon monocarbide cation

sic+

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

CH₂SiH₂

silaethylene

ch2sih2

C₂H₅⁺

Ethyl cation

c2h5+

CH₃SiH₃

methyl silane

ch3sih3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

LiO^-

lithium oxide anion

lio-

NaO^-

sodium oxide anion

nao-

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

MgO^-

magnesium oxide anion

mgo-

ZnO

zinc monoxide

zno

SeS

Selenium monosulfide

ses

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

ZnCl

Zinc monochloride

zncl

100

AlI

Aluminum monoiodide

ali

101

PCl

phosphorus chloride

pcl

102

SbF

Antimony monofluoride

sbf

103

SbCl

Antimony monochloride

sbcl

104

Iodine monoxide

105

ClF^-

clorine monofluoride anion

clf-

106

Iodine monofluoride

107

ICl

Iodine monochloride

icl

108

IBr

Iodine monobromide

ibr

109

I₂

Iodine diatomic

110

I₂⁺

Iodine diatomic cation

i2+

111

DOCl

Hypochlorous acid-d

docl

112

HOI

Hypoiodous acid

hoi

113

FHF

Hydrogen difluoride

fhf

114

H₂F₂

Hydrogen fluoride dimer

h2f2

115

CH₃I

methyl iodide

ch3i

116

SiH₃I

Silyl Iodide

sih3i

117

C₃H₃

Propargyl radical

propargyl

118

Zn(CH₃)₂

dimethyl zinc

dmz

119

KCN

Potassium cyanide

kcn

120

CuCN

Copper cyanide

cucn

121

N₃^-

azide anion

n3-

122

HCNN

diazomethyl radical

hcnn

123

CH₂N₂

diazirine

ch2n2

124

C₂H₅N

Aziridine

c2h5n

125

CH₂CHNH₂

aminoethene

126

CH₂NCH₃

N-methylmethanimine

nmm

127

NH₂BHNH₂

diaminoborane

nh2bhnh2

128

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

129

CNO^-

fulminate

cno-

130

NCO^-

cyanate

nco-

131

SCN

thiocyanato radical

scn

132

SCN^-

thiocyanide anion

scn-

133

BO₂

Boron dioxide

bo2

134

SCTe

Carbon sulfide Telluride

scte

135

PO₂^-

Phosphorus dioxide anion

po2-

136

TeO₂

Tellurium Dioxide

teo2

137

CS₂H⁺

Carbon disulfide, protonated

cs2h+

138

HCO₂^-

formate anion

hco2-

139

HNNO

nitrosoazane

hnno

140

CH₂CO⁺

Ketene cation

ch2co+

141

CH₂CHO

Vinyloxy radical

ch2cho

142

CH₃CO

Acetyl radical

ch3co

143

CH₃CO^-

Acetyl anion

ch3co-

144

CH₃CO⁺

acetyl cation

ch3co+

145

CH₃OO

methylperoxy radical

ch3oo

146

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

147

CH₃OOH

Methyl peroxide

ch3ooh

148

H₂OH₂CO

water formaldehyde dimer

h2oh2co

149

CH₃OHH₂O

methanol water dimer

ch3ohh2o

150

H₂OCH₃OH

water methanol dimer

h2och3oh

151

ZnF₂

Zinc difluoride

znf2

152

ICN

Cyanogen iodide

icn

153

MgCl₂

Magnesium dichloride

mgcl2

154

ZnCl₂

Zinc dichloride

zncl2

155

CaF₂

Calcium difluoride

caf2

156

INO

Nitrosyl iodide

ino

157

CCl₂

dichloromethylene

ccl2

158

ClOO

chloroperoxy radical

cloo

159

ClS₂

Sulfur chloride

cls2

160

NF₂

Difluoroamino radical

nf2

161

I₃^-

triiodide

i3-

162

HCCF⁺

fluoroacetylene cation

hccf+

163

BHF₂

Difluoroborane

bhf2

164

BHCl₂

Borane, dichloro-

bhcl2

165

CH₂FI

fluoroiodomethane

ch2fi

166

CH₂ClI

chloroiodomethane

ch2cli

167

CH₂BrI

bromoiodomethane

ch2bri

168

CH₂I₂

Diiodomethane

ch2i2

169

CH₂CHF⁺

fluoroethene cation

ch2chf+

170

C₂H₃I

Vinyl iodide

c2h3i

171

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

172

C₂H₅I

Ethyl iodide

c2h5i

173

XeF₂

Xenon difluoride

xef2

174

H₂CCCCH₂

Butatriene

h2cccch2

175

CH₃CCCH₃

2-Butyne

c503173

176

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

177

B(CH₃)₃

trimethylborane

bme3

178

Al(CH₃)₃

trimethyl aluminum

tma

179

C(CH₃)₃

Tert-butyl radical

tbutyl

180

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

181

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

182

SiH(CH₃)₃

trimethylsilane

trimsi

183

C₂N₂⁺

Cyanogen cation

c2n2+

184

P₄

Phosphorus tetramer

185

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

dmdiazz

186

C₃H₇N

Azetidine

azet

187

C₂H₈N₂

Ethylenediamine

ethdiam

188

CH₃NHNHCH₃

dimethyl hydrazine

dmh

189

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

190

Li₂O₂

dilithium dioxide

li2o2

191

K₂O₂

dipotassium dioxide

k2o2

192

B₂O₂

Diboron dioxide

b2o2

193

CO₃^--

carbonate

co3--

194

TeO₃

Tellurium trioxide

teo3

195

C₂H₂CO

cyclopropenone

c2h2co

196

HCCCHO

2-propynal

hcccho

197

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

198

H₂CS₃

thiocarbonic acid

h2cs3

199

C₂H₃NO

Nitrosoethylene

c2h3no

200

CH₃COO^-

acetate anion

ch3coo-

201

H₃BO₃

Boric acid

h3bo3

202

C₃H₄O

2-Propyn-1-ol

c107197

203

C₃H₄O

Methylketene

c6004440

204

NH₂CONH₂⁺

Urea cation

urea+

205

NH₂CSNH₂

Thiourea

thiourea

206

C₂H₄O₂

1,3-dioxetane

c2h4o2

207

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

208

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

209

HCOOHH₂O

Formic acid water dimer

hcoohh2o

210

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

211

CH₃COCH₃

Acetone

acetone

212

C₂H₆O₂

1,2-Ethanediol

ethdiol

213

CH₃OOCH₃

dimethylperoxide

dmp

214

CH₃SOCH₃

Dimethyl sulfoxide

dmso

215

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

216

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

217

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

218

C₃H₇SH

1-Propanethiol

prsh

219

CH₃CHSHCH₃

2-Propanethiol

isoprsh

220

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

221

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

222

Na₂F₂

Sodium Fluoride Dimer

na2f2

223

Na₂Cl₂

Disodium dichloride

na2cl2

224

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

225

AlF₂Cl

Aluminum chloride difluoride

alclf2

226

AlFCl₂

Aluminum dichloride fluoride

alcl2f

227

AlCl₃

Aluminum trichloride

alcl3

228

AlBr₃

Aluminum Bromide

albr3

229

ClO₃

Chlorine trioxide

clo3

230

ClO₃^-

chlorate anion

clo3-

231

BrO₃^-

Bromate anion

bro3-

232

CF₃

Trifluoromethyl radical

cf3

233

CCl₃

Trichloromethyl radical

ccl3

234

CCl₃^-

Trichloromethyl anion

ccl3-

235

SiCl₃

trichlorosilyl radical

sicl3

236

FSSF

Difluorodisulfane

fssf

237

S₂F₂

Thio-thionyl fluoride

s2f2

238

SeOCl₂

selenium oxychloride

seocl2

239

SbF₃

Antimony Trifluoride

sbf3

240

SbCl₃

Antimony Trichloride

sbcl3

241

AsBr₃

Arsenic tribromide

asbr3

242

NI₃

Nitrogen triiodide

ni3

243

PI₃

Phosphorus triiodide

pi3

244

BrF₃

Bromine trifluoride

brf3

245

IF₃

iodone trifluoride

if3

246

CHF₂Cl

difluorochloromethane

chf2cl

247

CHF₂I

difluoroiodomethane

chf2i

248

CHFClI

fluorochloroiodomethane

chfcli

249

CHCl₂I

dichloroiodomethane

chcl2i

250

CHI₃

Iodoform

chi3

251

CHClCHCl

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

chclchcle

252

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

253

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

254

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

255

CH₂CFCH₃

2-fluoropropene

2fpro

256

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

257

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

258

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

259

C₅H₆

1,3-Cyclopentadiene

c542927

260

C₅H₆

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

c78808

261

C₅H₆

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

c2004695

262

C₅H₆

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

c1574409

263

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

264

C₅H₆

Cyclopropylacetylene

c6746947

265

C₅H₇

1,3-pentadienyl radical

pdyl

266

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

267

C₅H₈

1,2-Pentadiene

c591957

268

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

269

C₅H₈

1,3-Pentadiene, (E)-

c2004708

270

C₅H₈

1,4-Pentadiene

c591935

271

C₅H₈

2,3-Pentadiene

c591968

272

C₅H₈

Cyclobutane, methylene-

c1120565

273

C₅H₈

Cyclopentene

c142290

274

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

275

C₅H₁₀

1-Butene, 2-methyl-

c563462

276

C₅H₁₀

2-Butene, 2-methyl-

c513359

277

C₅H₁₀

2-Pentene, (E)-

c646048

278

C₅H₁₀

2-Pentene, (Z)-

c627203

279

C₅H₁₀

Cyclopentane

c287923

280

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

281

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

282

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

283

C₅H₁₂

Butane, 2-methyl-

buta2

284

C₅H₁₂

Pentane

pentane

285

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

286

Si(CH₃)₄

tetramethylsilane

tms

287

C₃H₂N₂

Malononitrile

c3h2n2

288

C₂H₃N₃

1H-1,2,4-Triazole

c288880

289

C₃H₄N₂

1H-Pyrazole

1hpyraz

290

C₄H₅N

(E)-2-Butenenitrile

c627269

291

C₄H₅N

(Z)-2-Butenenitrile

c1190767

292

C₄H₅N

2H-pyrrole

pyrrole2

293

C₄H₅N

3H-pyrrole

pyrrole3

294

C₄H₅N

Cyclopropanecarbonitrile

c5500210

295

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

296

C₃H₆N₂

3-Aminopropionitrile

c151188

297

C₅H₈

Spiropentane

c157404

298

C₄H₉N

Cyclobutylamine

cbam

299

C₄H₉N

Pyrrolidine

pyrrolidine

300

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

301

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

302

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

303

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

304

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

305

CaCO₃

Calcium Carbonate

caco3

306

PO₄^---

phosphate

po4---

307

SO₄^--

sulfate

so4--

308

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

309

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

310

CH₃NO₃

Methyl nitrate

ch3no3

311

C₄H₄O

Furan

furan

312

C₄H₄O⁺

Furan cation

furan+

313

C₄H₄S

Thiophene

furans

314

C₃H₄O₂

β–Propiolactone

beta

315

C₃H₄O₂

2-Propenoic acid

propenoic2

316

C₃H₄O₂

propanedial

317

C₃H₄O₂

propenalol

318

C₂H₄O₃

trioxolane124

triox

319

CH₂CHCONH₂

Acrylamide

c79061

320

CH₅N₃S

Hydrazinecarbothioamide

c79196

321

H₂NCH₂COOH

Glycine

glycine

322

C₄H₆O

cis-2-butenal

butenal2c

323

C₄H₆O

Cyclobutanone

cbutone

324

C₄H₆O

Furan, 2,3-dihydro-

furan23h

325

C₄H₆O

Furan, 2,5-dihydro-

furan25h

326

CHOCHCHCH₃

2-Butenal

butenal2

327

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

328

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

329

C₂H₆N₂O

Urea, methyl-

c598505

330

C₃H₆O₂

1,3-Dioxolane

dioxolane

331

CH₃COOCH₃

methyl acetate

aame

332

C₃H₇NO

dimethylformamide

dmf

333

C₃H₇NO

Propanamide

propanam

334

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

335

C₄H₈O

Cyclobutanol

c2919235

336

C₄H₈O

Furan, tetrahydro-

thf

337

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

338

CH₃COCH₂CH₃

2-Butanone

buta2one

339

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

340

CHOCH₂CH₂CH₃

Butanal

butanal

341

C₃H₈O₂

1,3-Propanediol

c504632

342

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

343

C₃H₈O₂

Methane, dimethoxy-

c109875

344

C₃H₈O₂

Propylene glycol

c57556

345

C₃H₈S₂

1,3-Propanedithiol

c109808

346

C₄H₁₀O

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

butanol2

347

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

348

C₄H₁₀O

Ethoxy ethane

etoet

349

C₄H₁₀O

Propane, 2-methoxy-

c598538

350

C₄H₁₀O⁺

1-Butanol cation

butanol1+

351

C₂H₅SC₂H₅

Diethyl sulfide

etset

352

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

353

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

354

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

355

FNO₃

Fluorine nitrate

fno3

356

TiCl₄

Titanium tetrachloride

ticl4

357

ClO₄^-

perchlorate anion

clo4-

358

BF₄^-

tetrafluoroboron anion

bf4-

359

ClFO₃

Perchloryl fluoride

clfo3

360

SO₂Cl₂

Sulfuryl chloride

so2cl2

361

F₃NO

Nitrogen trifluoride oxide

f3no

362

F₃PO

Phosphoryl fluoride

pf3o

363

Cl₃PO

Phosphoryl chloride

pcl3o

364

CF₄

Carbon tetrafluoride

cf4

365

SiF₄

Silicon tetrafluoride

sif4

366

CFCl₃

Trichloromonofluoromethane

cfcl3

367

CCl₄⁺

Carbon tetrachloride cation

ccl4+

368

SiCl₄

Silane, tetrachloro-

sicl4

369

CF₃I

trifluoroiodomethane

cf3i

370

CCl₃I

trichloroiodomethane

ccl3i

371

CFClBrI

fluorochlorobromoiodomethane

cfclbri

372

CF₂I₂

difluorodiiodomethane

cf2i2

373

CCl₂I₂

dichlorodiiodomethane

ccl2i2

374

CBr₃I

tribromoiododmethane

cbr3i

375

GeBr₄

Germanium tetrabromide

gebr4

376

CI₄

tetraiodomethane

ci4

377

SiI₄

silicon tetraiodide

sii4

378

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

379

CHClCCl₂

Trichloroethylene

chclccl2

380

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

381

HSO₃F

Fluorosulfonic acid

hso3f

382

CHClCCHCl

1,3-dichloroallene

chclcchcl

383

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

384

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

385

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

386

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

387

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

388

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

389

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

390

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

391

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

392

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

393

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

394

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

395

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

396

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

397

CH₃CClCHCH₃

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

bute2cl2e

398

CH₃CClCHCH₃

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

bute2cl2z

399

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

400

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

401

C₄H₉F

1-fluorobutane

butaf1

402

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

403

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

404

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

405

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

406

XeF₄

Xenon tetrafluoride

xef4

407

C₆H₄

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

c6h4e

408

C₆H₄

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

c6h4z

409

C₆H₄

Benzyne

benzyne

410

C₆H₆

2,4-Hexadiyne

hexadiyne

411

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

412

C₆H₆

Benzene

benzene

413

C₆H₆⁺

Benzene cation

c6h6+

414

C₆H₈

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

c821078

415

C₆H₈

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

hexatri135

416

C₆H₈

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

hetr234c

417

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

418

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

419

C₆H₈

3-Methylenecyclopentene

c930267

420

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

421

C₆H₈

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

c30830207

422

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

423

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

424

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

425

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

426

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

427

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

428

C₆H₁₀

1-Hexyne

hexyne1

429

C₆H₁₀

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

hexdi24ee

430

C₆H₁₀

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

hexdi24ez

431

C₆H₁₀

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

hexdi24zz

432

C₆H₁₀

2-Hexyne

c764352

433

C₆H₁₀

cyclohexene

434

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

435

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

436

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

437

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

438

C₆H₁₂

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

dmcb12t

439

C₆H₁₂

(E)-2-Hexene

e2hexene

440

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

441

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

442

C₆H₁₂

2,3-dimethylbut-1-ene

c563780

443

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

444

C₆H₁₂

3-methylenepentane

c760214

445

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

446

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

447

C₆H₁₂

Cyclohexane

cyclohexane

448

C₆H₁₂

Cyclopentane, methyl-

c96377

449

C₆H₁₂

Ethylcyclobutane

c4806615

450

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

451

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

452

C₆H₁₄

Hexane

hexane

453

C₆H₁₄

Pentane, 2-methyl-

penta2

454

C₆H₁₄

Pentane, 3-methyl-

penta3

455

C₄N₂

2-Butynedinitrile

c4n2

456

C₂H₂N₄

sym-tetrazine

ttz

457

C₃H₃N₃

1,3,5-Triazine

triazine135

458

CH₃N₅

5-Aminotetrazole

c4418615

459

C₄H₄N₂

1,3-Diazine

diazine13

460

C₄H₄N₂

Pyrazine

pyrazine

461

C₄H₄N₂

Pyridazine

pyridazine

462

C₄H₄N₂

Succinonitrile

c110612

463

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

464

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

465

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

466

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

467

C₅H₅N

E-2,4-pentadienenitrile

bdcn

468

C₅H₅N

Pyridine

pyridine

469

B₃N₃H₆

borazine

470

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

471

C₅H₇N

(E)-2-Pentenenitrile

c26294984

472

C₅H₇N

(E)-3-Pentenenitrile

c16529661

473

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

474

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

475

C₅H₇N

Cyclobutanecarbonitrile

c4426113

476

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

477

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

478

C₅H₉N

Pentanenitrile

c110598

479

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

480

C₅H₁₁N

Cyclopentanamine

cypentam

481

C₅H₁₁N

Piperidine

piper

482

C₄H₁₂N₂

1,2-Butanediamine

c4426486

483

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

484

Li₂CO₃

Lithium Carbonate

li2co3

485

C₂H₃NO₃

Oxamic acid

oxamic

486

C₄H₄O₂

2(5H)-Furanone

furanone

487

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

488

C₂H₄N₂O₂

Oxalamide

oxalamide

489

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

490

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

491

C₂H₄O₄

Formic acid dimer

fadimer

492

C₄H₅NO

3-Methylisoxazole

isox3m

493

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

494

C₄H₅NS

4-Methylthiazole

c693958

495

C₅H₆S

Thiophene, 2-methyl-

c554143

496

C₅H₆S

Thiophene, 3-methyl-

c616444

497

C₄H₆O₂

2,3-Butanedione

c431038

498

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

499

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

500

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

501

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

502

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

503

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

504

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

505

C₄H₆OS

Vinyl sulfoxide

c1115157

506

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

507

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

508

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

509

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

510

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

511

C₄H₇NO

2-Pyrrolidinone

c616455

512

C₄H₇NO

Methacrylamide

c79390

513

C₄H₇NO

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

c1120645

514

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

515

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

516

CH₃CH(NH₂)COOH

Alanine

alanine

517

CH₃NHCH₂COOH

Sarcosine

sarcosine

518

NH₂CH₂CH₂COOH

β–alanine

betaalanine

519

NH₂COOC₂H₅

Urethane

urethane

520

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

521

C₅H₈O

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

c1487156

522

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

523

NH₂CONHC₂H₅

Urea, ethyl-

c625525

524

C₄H₈O₂

1,3-Dioxane

dioxan13

525

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

526

C₄H₈O₂

1,4-Dioxane

dioxan14

527

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

528

C₄H₈OS

s-Ethyl thioacetate

c625605

529

C₃H₈O₃

1,2,3-Propanetriol

glycerin

530

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

531

C₄H₉NO

Butanamide

c541355

532

C₄H₉NO

Propanamide, 2-methyl-

c563837

533

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

534

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

535

C₅H₁₀O

2-Pentanone

mpk

536

C₅H₁₀O

Cyclopentanol

c96413

537

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

538

C₅H₁₀O

Pentanal

pal

539

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

540

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

541

C₅H₁₀S

Cyclopentanethiol

c1679078

542

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

543

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

544

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

545

C₄H₁₀O₂

1,3-Butanediol

budiol13

546

C₄H₁₀O₂

1,4-Butanediol

budiol14

547

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

548

C₄H₁₀OS

Diethyl sulfoxide

c70291

549

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

550

C₄H₁₁NO

Diethylhydroxylamine

c3710847

551

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

552

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

553

C₅H₁₂O

1-Pentanol

pentanol1

554

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

555

C₅H₁₂O

2-Pentanol

peol2

556

C₅H₁₂O

3-Pentanol

pentan3ol

557

C₅H₁₂O

Butane, 1-methoxy-

meobu

558

C₅H₁₂O

Propane, 1-ethoxy-

proet

559

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

560

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

561

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

562

C₅H₁₂S

1-Pentanethiol

c110667

563

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

564

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

565

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

566

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

567

C₅H₁₂S

Ethyl propyl sulfide

c4110503

568

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

569

C₅H₁₂S

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

c6163640

570

CF₃CN

Acetonitrile, trifluoro-

cf3cn

571

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

572

B₂F₄

Diboron tetrafluoride

b2f4

573

C₂F₄

Tetrafluoroethylene

c2f4

574

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

575

C₂FCl₃

fluorotrichloroethene

c2fcl3

576

C₂Cl₄

Tetrachloroethylene

c2cl4

577

PF₅

Phosphorus pentafluoride

pf5

578

PCl₅

Phosphorus pentachloride

pcl5

579

SbCl₅

Antimony pentachloride

sbcl5

580

BrF₅

bromine pentafluoride

brf5

581

ClF₅

chlorinepentafluoride

clf5

582

IF₅

pentafluoroiodine

if5

583

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

584

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

585

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

586

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

587

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

588

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

589

C₄H₈Cl₂

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

c2211678

590

C₄H₈Cl₂

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

c4028562

591

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

592

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

593

C₆H₅CH₂

benzyl radical

benzyl

594

C₆H₅CH₃

toluene

595

C₇H₈

cycloheptatriene

cht

596

C₇H₈

Norbornadiene

norbor

597

C₇H₈

Quadricyclane

qucy

598

C₇H₁₄

cycloheptane

c7h14

599

C₇H₁₆

2-methylhexane

2mhex

600

C₇H₁₆

3-methylhexane

hex3m

601

C₇H₁₆

heptane

602

C₆H₇N

2-Methylpyridine

603

C₆H₅NH₂

aniline

604

C₆H₁₃N

2-Methylpiperidine

pip2m

605

C₆H₁₃N

cyclohexanamine

cham

606

N₂O₅

Dinitrogen pentoxide

n2o5

607

C₄H₂O₃

Maleic Anhydride

malan

608

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

609

C₅H₄O₂

furfural

610

C₆H₅O

phenoxy radical

phenoxy

611

C₅H₅NO

2(1H)-Pyridinone

c72762006

612

C₅H₅NO

2(3H)-Pyridinone

c9000048

613

C₅H₅NO

2(5H)-Pyridinone

c9000037

614

C₅H₅NO

2-Pyridinol

c109104

615

C₅H₅NO

3(2H)-Pyridinone

c9000004

616

C₅H₅NO

3(4H)-Pyridinone

c9000026

617

C₅H₅NO

3(6H)-Pyridinone

c9000015

618

C₅H₅NO

3-Pyridinol

c109002

619

C₅H₅NO

4(1H)-Pryidinone

c9000060

620

C₅H₅NO

4(3H)-Pryidinone

c9000059

621

C₅H₅NO

4-Pyridinol

c626642

622

C₆H₅OH

phenol

623

C₆H₆O

2,4-Cyclohexadienone

c24599573

624

C₆H₅SH

Benzenethiol

phsh

625

C₄H₈O₂S

Sulfolane

sulfolane

626

CH(C₂H₃)₃

trivinyl methane

tvm

627

C₆H₁₀O

cyclohexanone

chexo

628

C₆H₁₂O

hexanal

c6h12o

629

CF₃COCl

trifluoroacetyl chloride

cf3cocl

630

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

631

CF₃CHCl₂

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

cf3chcl2

632

CHCl₂CClF₂

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

chcl2cclf2

633

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

634

C₆H₅F

Fluorobenzene

bzf

635

C₆H₅Cl

chlorobenzene

bzcl

636

C₆H₅Br

bromobenzene

bzbr

637

C₆H₅CHCH₂

Styrene

styrene

638

C₈H₈

cubane

639

C₈H₈

cyclooctatetraene

cot

640

C₆H₅CH₂CH₃

Ethylbenzene

etbz

641

CH₃C₆H₄CH₃

meta-xylene

mxylene

642

CH₃C₆H₄CH₃

paraxylene

pxylene

643

C₈H₁₆

cyclooctane

cyclooct

644

C₈H₁₈

Octane

c8h18

645

C₆H₅CN

phenyl cyanide

phcn

646

C₆H₁₂N₂

Triethylenediamine

ted

647

C₄O₄^--

squarate dianion

c4o4--

648

S₈

Octasulfur

649

C₆H₄O₂

parabenzoquinone

pbq

650

C₄H₄N₂O₂

Uracil

uracil

651

C₆H₅OCH₃

Anisole

anisole

652

C₆H₁₂O₂

Methyl pivalate

c598981

653

C₆H₁₂O₂

Hexanoic acid

hexa

654

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

655

CF₂ClCFCl₂

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

cf2clcfcl2

656

CF₃CCl₃

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

cf3ccl3

657

C₂F₆

hexafluoroethane

c2f6

658

IF₇

Iodine heptafluoride

if7

659

C₆H₄F₂

metadifluorobenzene

mdfb

660

C₆H₄F₂

orthodifluorobenzene

odfb

661

C₆H₄F₂

1,4-difluorobenzene

pdfb

662

C₉H₁₂

n-propyl benzene

prbz

663

C₈H₇N

Indole

indole

664

C₆H₅NO₂

Nitrobenzene

c6h5no2

665

C₆H₅COOH

benzoic acid

benzo

666

CH₃COC₆H₅

acetophenone

acph

667

C₁₀H₁₆

adamantane

668

C₁₀H₂₂

Decane

decane

669

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

670

C₃F₈

perfluoropropane

c3f8

671

Fe(CO)₅

Iron pentacarbonyl

ipc

672

Fe(C₅H₅)₂

ferrocene

fecp2

673

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

674

C₁₂H₈

Acenaphthylene

acenaph

675

C₁₂H₁₀

biphenyl

676

C₆F₆

hexafluorobenzene

c6f6

677

C₁₃H₁₀

Fluorene

fluorene

678

C₁₄H₁₀

Anthracene

anth

679

C₁₄H₁₀

Phenanthrene

phenanthrene

680

C₁₄H₁₄

Bibenzyl

bibenzyl

681

C₁₂H₁₀N₂

azobenzene

682

C₁₈H₁₂

Tetracene

tetracene

683

C₂₄H₁₂

Coronene

coronene

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