CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP2 /6-311G**

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	CaH₂	Calcium Hydride	¹A₁	C_2v
66	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
67	B	Boron atom	²P	K_h
68	B	Boron atom	⁴P	K_h
69	B^-	Boron atom anion	³P	K_h
70	B⁺	Boron atom cation	¹S	K_h
71	Al	Aluminum atom	²P	K_h
72	Al^-	Aluminum atom anion	³P	K_h
73	Al⁺	Aluminum atom cation	¹S	K_h
74	Sc	Scandium atom	²D	K_h
75	Sc⁺	Scandium cation	³D	K_h
76	Ga	Gallium atom	²P
77	Ga^-	Gallium atom anion	³P	O_h
78	Ga⁺	Gallium atom cation	¹S
79	BH	Boron monohydride	¹Σ	C_∞v
80	BH	Boron monohydride	³Π	C_∞v
81	BH^-	boron monohydride anion	²Π	C_∞v
82	BH^-	boron monohydride anion	⁴Σ	C_∞v
83	BH⁺	boron monohydride cation	²Σ	C_∞v
84	AlH	aluminum monohydride	¹Σ	C_∞v
85	AlH^-	aluminum monohydride anion	²Π	C_∞v
86	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
87	ScH	Scandium monohydride	¹Σ	C_∞v
88	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
89	GaH	Gallium monohydride	¹Σ	C_∞v
90	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
91	BH₂	boron dihydride	²A₁	C_2v
92	BH₂^-	boron dihydride anion	³B₁	C_2v
93	BH₂^-	boron dihydride anion	¹A₁	C_2v
94	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
95	AlH₂	aluminum dihydride	²A₁	C_2v
96	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
97	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
98	BH₃	boron trihydride	¹A₁^'	D_3h
99	BH₃^-	boron trihydride anion	²A₂^"	D_3h
100	BH₃⁺	boron trihydride cation	²E^'	D_3h
101	BH₃⁺	boron trihydride cation	²B₂	C_2v
102	BH₃⁺	boron trihydride cation		C_2v
103	AlH₃	aluminum trihydride	¹A₁^'	D_3h
104	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
105	AlH₃^-	aluminum trihydride anion		C_3v
106	AlH₃⁺	aluminum trihydride cation	²E	D_3h
107	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
108	ScH₃	Scandium trihydride	¹A₁^'	D_3h
109	ScH₃	Scandium trihydride	¹A₁	C_3v
110	GaH₃	Gallium trihydride	¹A₁^'	D_3h
111	BH₄	borohydride	²B₂	C_2v
112	BH₄^-	borohydride anion	¹A₁	T_d
113	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
114	C	Carbon atom	³P₀	K_h
115	C	Carbon atom	³P₁	K_h
116	C^-	Carbon atom anion	⁴S	K_h
117	C^-	Carbon atom anion	²D	K_h
118	C⁺	Carbon atom cation	²P	K_h
119	Si	Silicon atom	³P	K_h
120	Si	Silicon atom	¹S	K_h
121	Si^-	Silicon atom anion	⁴S	K_h
122	Si⁺	Silicon atom cation	²P	K_h
123	Ti	Titanium atom	³F	K_h
124	Ge	Germanium atom	³P	K_h
125	Ge^-	Germanium anion	⁴S	K_h
126	Ge⁺	Germanium cation	²P	K_h
127	CH	Methylidyne	²Π_1/2	C_∞v
128	CH	Methylidyne	⁴Σ^-	C_∞v
129	CH^-	methylidyne anion	³Σ	C_∞v
130	CH⁺	Methylidyne cation	¹Σ	C_∞v
131	SiH	Silylidyne	²Π	C_∞v
132	SiH^-	silicon monohydride anion	³Σ	C_∞v
133	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
134	GeH	germylidene	²Π	C_∞v
135	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
136	CH₂	Methylene	³B₁	C_2v
137	CH₂	Methylene	³Σ_G	D_∞h
138	CH₂	Methylene	¹A₁	C_2v
139	CH₂^-	methylene anion	²B₁	C_2v
140	CH₂⁺	methylene cation	²A₁	C_2v
141	CH₂⁺	methylene cation	²Π	D_∞h
142	SiH₂	silicon dihydride	¹A₁	C_2v
143	SiH₂	silicon dihydride	³B₁	C_2v
144	SiH₂^-	silicon dihydride anion	²B₁	C_2v
145	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
146	GeH₂	germylene	¹A₁	C_2v
147	GeH₂^-	germylene anion	²B₁	C_2v
148	CH₃	Methyl radical	²A₁	D_3h
149	CH₃^-	methyl anion	¹A₁	C_3v
150	CH₃⁺	methyl cation	¹A₁^'	D_3h
151	SiH₃	Silyl radical	²A₁	C_3v
152	SiH₃^-	Silyl anion	¹A₁	C_3v
153	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
154	GeH₃	Germyl radical	²A₁	C_3v
155	GeH₃⁺	germyl cation	¹A₁^'	D_3h
156	CD₄	methane-d4	¹A₁	T_d
157	CH₂D₂	methane-d2	¹A₁	C_2v
158	CH₃D	methane-d	¹A₁	C_3v
159	CH₄	Methane	¹A₁	T_d
160	CH₄^-	Methane anion	²A₁	T_d
161	CH₄^-	Methane anion	²A₁	C_3v
162	CH₄⁺	Methane cation	²B₁	C_2v
163	CH₄⁺	Methane cation	²T₂	T_d
164	CH₄⁺	Methane cation	²B₂	D_2d
165	CHD₃	methane-d3	¹A₁	C_3v
166	SiH₂D₂	silane-d2
167	SiH₄	Silane	¹A₁	T_d
168	GeH₄	Germane	¹A₁	T_d
169	SiH₅⁺	Silane, protonated
170	N	Nitrogen atom	⁴S	K_h
171	N^-	Nitrogen atom anion	³S	K_h
172	N⁺	Nitrogen atom cation	³P	K_h
173	P	Phosphorus atom	⁴S	K_h
174	P^-	Phosphorus atom anion	³P	K_h
175	P⁺	Phosphorus atom cation	³P	K_h
176	V	Vanadium atom	⁴F	K_h
177	V⁺	Vanadium atom cation	⁵D	K_h
178	As	Arsenic atomic	⁴S	K_h
179	As^-	Arsenic anion	³P	K_h
180	As⁺	Arsenic cation	³P	K_h
181	NH	Imidogen	³Σ^-	C_∞v
182	NH	Imidogen	¹Σ⁺	C_∞v
183	NH^-	Imidogen anion	²Π	C_∞v
184	NH⁺	imidogen cation	²Π	C_∞v
185	PH	phosphorus monohydride	³Σ^-	C_∞v
186	PH	phosphorus monohydride	¹Δ	C_∞v
187	PH^-	phosphorus monohydride anion	²Π	C_∞v
188	PH⁺	phosphorus monohydride cation	²Π	C_∞v
189	AsH	Arsenic monohydride	³Σ	C_∞v
190	AsH	Arsenic monohydride	¹Σ	C_∞v
191	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
192	ND₂	Amidogen-d2	²B₁	C_2v
193	NH₂	Amino radical	²B₁	C_2v
194	NH₂^-	amino anion	¹A₁	C_2v
195	NH₂⁺	Amino cation	³B₁	C_2v
196	NH₂⁺	Amino cation	¹A₁	C_2v
197	PH₂	Phosphino radical	²B₁	C_2v
198	PH₂^-	Phosphino anion	¹A₁	C_2v
199	PH₂⁺	Phosphino cation	¹A₁	C_2v
200	AsH₂	Arsenic dihydride	²A₁	C_2v
201	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
202	ND₃	Ammonia-d3	¹A₁	C_3v
203	NH₃	Ammonia	¹A₁	C_3v
204	NH₃^-	Ammonia anion	²A₁	C_3v
205	NH₃⁺	ammonia cation	²A₂^"	D_3h
206	PH₃	Phosphine	¹A₁	C_3v
207	PH₃⁺	Phosphine cation	²A₁	C_3v
208	AsH₃	Arsine	¹A₁	C_3v
209	AsH₃⁺	Arsine cation	²A₁	C_3v
210	AsH₄⁺	Arsonium
211	NH₄	Ammonium radical
212	NH₄⁺	ammonium cation	¹A₁	T_d
213	PH₄	Phosphoranyl radical
214	PH₄⁺	phosphonium cation
215	O	Oxygen atom	³S	K_h
216	O^-	Oxygen atom anion	²P	K_h
217	O⁺	Oxygen atom cation	⁴S	K_h
218	S	Sulfur atom	³P	K_h
219	S	Sulfur atom
220	S^-	Sulfur atom anion	²P	K_h
221	S⁺	Sulfur atom cation	⁴S	K_h
222	Se	Selenium atom	³P	K_h
223	Se^-	Selenium atom anion	²P	K_h
224	Se⁺	Selenium atom cation	⁴S	K_h
225	DO	Hydroxyl-d	²Π	C_∞v
226	OH	Hydroxyl radical	²Π	C_∞v
227	OH^-	hydroxide anion	¹Σ	C_∞v
228	OH⁺	hydoxyl cation	³Σ	C_∞v
229	OH⁺	hydoxyl cation	¹Σ	C_∞v
230	DS	Mercapto-d	²Π	C_∞v
231	HS	Mercapto radical	²Π	C_∞v
232	HS^-	mercapto anion	¹Σ	C_∞v
233	HS⁺	sulfur monohydride cation	³Σ	C_∞v
234	CrH	Chromium hydride	⁶Σ	C_∞v
235	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
236	HSe	Selenium monohydride	²Π	C_∞v
237	HSe^-	selenium monohydride anion	¹Σ	C_∞v
238	HSe⁺	selenium monohydride cation	³Σ	C_∞v
239	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
240	D₂O	Deuterium oxide	¹A₁	C_2v
241	H₂O	Water	¹A₁	C_2v
242	H₂O^-	water anion	²A₁	C_2v
243	H₂O^-	water anion	²A^'	C_s
244	H₂O⁺	water cation	²B₁	C_2v
245	HDO	Water-d1	¹A₁	C_2v
246	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
247	H₂S	Hydrogen sulfide	¹A₁	C_2v
248	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
249	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
250	H₂Se	Hydrogen selenide	¹A₁	C_2v
251	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
252	H₃O⁺	hydronium cation	¹A₁	C_3v
253	H₃S⁺	Sulfonium cation	¹A₁	C_3v
254	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
255	F	Fluorine atom	²P	K_h
256	F^-	Fluorine atom anion	¹S	K_h
257	F⁺	Fluorine atom cation	³S	K_h
258	F⁺	Fluorine atom cation	¹D	K_h
259	Cl	Chlorine atom	²P	K_h
260	Cl^-	Chlorine atom anion	¹S	K_h
261	Cl⁺	Chlorine atom cation	³P	K_h
262	Cl⁺	Chlorine atom cation	¹D	K_h
263	Br	Bromine atom	²P	K_h
264	Br^-	Bromine atom anion	¹S	K_h
265	Br⁺	Bromine atom cation	³P	K_h
266	DF	Hydrofluoric acid-d	¹Σ	C_∞v
267	HF	Hydrogen fluoride	¹Σ	C_∞v
268	HF^-	hydrogen fluoride anion	²Σ	C_∞v
269	HF⁺	hydrogen fluoride cation	²Π	C_∞v
270	DCl	Hydrochloric acid-d	¹Σ	C_∞v
271	HCl	Hydrogen chloride	¹Σ	C_∞v
272	HCl^-	hydrogen chloride anion	²Σ	C_∞v
273	HCl⁺	hydrogen chloride cation	²Π	C_∞v
274	HBr	hydrogen bromide	¹Σ	C_∞v
275	HBr^-	hydrogen bromide anion	²Σ	C_∞v
276	HBr⁺	hydrogen bromide cation	²Π	C_∞v
277	HI	Hydrogen iodide	¹Σ	C_∞v
278	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
279	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
280	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
281	Ne	Neon atom	¹S	K_h
282	Ne	Neon atom
283	Ne^-	Neon atom anion	²S	K_h
284	Ne⁺	Neon atom cation	²P	K_h
285	Ar	Argon atom	¹S	K_h
286	Ar^-	Argon atom anion	²S	K_h
287	Ar⁺	Argon atom cation	²P	K_h
288	Kr	Krypton atom	¹S	K_h
289	Kr⁺	Krypton cation	²P	K_h
290	HeLi⁺	Helium Lithium cation
291	NeH	neon hydrogen	²Σ	C_∞v
292	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
293	ArH⁺	Argon hydride cation	¹Σ	C_∞v
294	KrH⁺	Protonated Krypton	¹Σ	C_∞v
295	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
296	Li₂	Lithium diatomic	¹Σ_g	D_∞v
297	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
298	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
299	NaLi	lithium sodium	¹Σ	C_∞v
300	NaLi^-	lithium sodium anion	²Σ	C_∞v
301	NaLi⁺	lithium sodium cation	²Σ	C_∞v
302	LiK	Lithium Potassium	¹Σ	C_∞v
303	Na₂	Sodium diatomic	¹Σ_g	D_∞h
304	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
305	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
306	NaK	Sodium Potassium	¹Σ	C_∞v
307	NaK⁺	Sodium Potassium diatomic cation		1
308	K₂	Potassium diatomic	¹Σ_g	D_∞h
309	Cu₂	Copper diatomic	¹Σ_g	D_∞h
310	LiBe	Lithium Beryllium	²Σ	C_∞v
311	LiMg	Lithium magnesium	²Σ	C_∞v
312	NaBe	Sodium Beryllium	²Σ	C_∞v
313	NaMg	Sodium Magnesium	²Σ	C_∞v
314	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
315	Be₂	Beryllium diatomic	³Π_g	D_∞h
316	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
317	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
318	BeMg	Beryllium Magnesium	¹Σ	C_∞v
319	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
320	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
321	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
322	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
323	LiB	Lithium boride	³Π	C_∞v
324	LiAl	Lithium Aluminum
325	NaAl	Sodium aluminum	¹Σ	C_∞v
326	BeB	Beryllium monoboride	²Π	C_∞v
327	B₂	Boron diatomic	³Σ_g	D_∞h
328	B₂	Boron diatomic	¹Σ_g	D_∞h
329	B₂	Boron diatomic	⁵Σ_u	D_∞h
330	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
331	B₂⁺	Boron diatomic cation	²Π	D_∞h
332	BAl	Boron Aluminum	³Σ	C_∞v
333	Al₂	Aluminum diatomic	³Σ_g	D_∞h
334	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
335	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
336	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
337	BGa	Boron Gallium	³Σ	C_∞v
338	AlGa	Aluminum Gallium	³Σ	C_∞v
339	AlGa	Aluminum Gallium	¹Σ	C_∞v
340	Ga₂	Gallium diatomic	³P_iu
341	HBBH	Diborane(2)	³Σ_G	D_∞h
342	LiBH₄	Lithium borohydride	¹A₁	C_3v
343	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
344	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
345	B₂H₆	Diborane	¹A_g	D_2h
346	B₂H₆⁺	Diborane cation
347	Al₂H₆	dialane	¹A_G	D_2h
348	Ga₂H₆	digallane	¹A_G	D_2h
349	LiC	Lithium Carbide	⁴Σ	C_∞v
350	BeC	Beryllium Carbide	³Σ^-	C_∞v
351	BeC	Beryllium Carbide
352	CaC	Calcium monocarbide
353	BC	boron monocarbide	⁴Σ^-	C_∞v
354	BC	boron monocarbide	²Π	C_∞v
355	BC^-	boron monocarbide anion	³Π_u	C_∞v
356	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
357	BC⁺	boron monocarbide cation	³Σ	C_∞v
358	BC⁺	boron monocarbide cation	¹Σ	C_∞v
359	AlC	Aluminum carbide	⁴Σ	C_∞v
360	BSi	Boron silicide	⁴Σ	C_∞v
361	BSi	Boron silicide	²Σ	C_∞v
362	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
363	C₂	Carbon diatomic	³Π_u	D_∞h
364	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
365	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
366	C₂⁺	carbon diatomic cation	²Π	D_∞h
367	SiC	silicon monocarbide	³Σ	C_∞v
368	SiC	silicon monocarbide	¹Σ	C_∞v
369	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
370	SiC⁺	silicon monocarbide cation	²Π	C_∞v
371	Si₂	Silicon diatomic	³Σ_g	D_∞h
372	Si₂	Silicon diatomic	¹Σ_g	D_∞h
373	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
374	Si₂⁺	silcon diatomic cation	²Π	D_∞h
375	GeC	Germanium monocarbide	¹Σ	C_∞v
376	GeC	Germanium monocarbide
377	SiGe	Silicon Germanium
378	Ge₂	Germanium diatomic	³Σ_g	D_∞h
379	C₂H	Ethynyl radical	²Σ	C_∞v
380	C₂H^-	Ethynyl anion	¹Σ	C_∞v
381	C₂H⁺	Ethynyl cation	³Π	C_∞v
382	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
383	ZnCH₂	Zinc methylene	³B₁	C_2v
384	ZnCH₂	Zinc methylene	¹A₁	C_2v
385	ZnCH₂	Zinc methylene	¹A^'	C_s
386	C₂H₂	Acetylene	¹Σ_g	D_∞h
387	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
388	C₂H₂⁺	acetylene cation
389	CCH₂	vinylidene	¹A₁	C_2v
390	CCH₂	vinylidene	³B₂	C_2v
391	H₂CC^-	vinylidene anion
392	HCCH^-	acetylene anion
393	HCCH^-	acetylene anion
394	Si₂H₂	disilyne
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	CH₃Li	methyl lithium	¹A₁	C_3v
399	CuCH₃	monomethyl copper	¹A₁	C_3v
400	ZnCH₃	Zinc monomethyl	²A₁	C_3v
401	CH₂BH	methyleneborane	¹A₁	C_2v
402	C₂H₃	vinyl	²A^'	C_s
403	C₂H₃^-	vinyl anion	¹A^'	C_s
404	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
405	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
406	C₂H₄	Ethylene	¹A_g	D_2h
407	C₂H₄^-	Ethylene anion	²B_2g	D_2h
408	C₂H₄^-	Ethylene anion	²A_g	C_2h
409	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
410	C₂H₄⁺	Ethylene cation	²B₃	D₂
411	CH₃CH	methylmethylene	³A^"	C_s
412	CH₂SiH₂	silaethylene	¹A₁	C_2v
413	Si₂H₄	Disilene
414	Si₂H₄	Disilene
415	Si₂H₄	Disilene
416	CH₃BH₂	methylborane	¹A^'	C_s
417	C₂H₅	Ethyl radical	²A^'	C_s
418	C₂H₅^-	Ethyl anion	¹A^'	C_s
419	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
420	C₂H₆	Ethane	¹A_1g	D_3d
421	C₂H₆	Ethane	¹A₁^'	D_3h
422	C₂H₆⁺	ethane cation	²B_g	C_2h
423	C₂H₆⁺	ethane cation	²A_g	C_i
424	CH₃SiH₃	methyl silane	¹A₁	C₃
425	Si₂H₆	disilane	¹E_u	D_3d
426	GeH₃CH₃	methyl germane	¹A₁	C_3v
427	C₂H₇⁺	Ethane, protonated	¹A	C₂
428	LiN	Lithium Nitride	³Σ	C_∞v
429	LiN	Lithium Nitride	¹Σ	C_∞v
430	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
431	LiP	Lithium monophosphide
432	LiP	Lithium monophosphide
433	BeN	Beryllium mononitride	⁴Σ	C_∞v
434	BeN	Beryllium mononitride	²Π	C_∞v
435	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
436	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
437	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
438	MgN	Magnesium Nitride
439	MgN	Magnesium Nitride
440	BN^-	boron nitride anion	²Σ	C_∞v
441	AlN^-	aluminum mononitride anion	²Σ	C_∞v
442	AlN⁺	aluminum mononitride cation	²Π	C_∞v
443	BP	Boron monophosphide	³Π	C_∞v
444	BP	Boron monophosphide	¹Σ	C_∞v
445	AlP	Aluminum monophosphide	³Σ	C_∞v
446	AlP	Aluminum monophosphide	³Π	C_∞v
447	AlP	Aluminum monophosphide	¹Σ	C_∞v
448	GaN	Gallium mononitride	³Π	C_∞v
449	GaN	Gallium mononitride	¹Σ	C_∞v
450	GaP	Gallium monophosphide	³Σ	C_∞v
451	GaP	Gallium monophosphide	¹Σ	C_∞v
452	GaAs	Gallium arsenide	³Π
453	GaAs	Gallium arsenide	¹Σ
454	BN	boron nitride	³Π	C_∞v
455	BN	boron nitride	¹Σ	C_∞v
456	BN⁺	boron nitride cation	²Π	C_∞v
457	AlN	Aluminum nitride	³Π_i	C_∞v
458	AlN	Aluminum nitride	¹Σ	C_∞v
459	CN	Cyano radical	²Σ	C_∞v
460	CN^-	cyanide anion	¹Σ	C_∞v
461	CN⁺	Cyano cation	¹Σ	C_∞v
462	CP	Carbon monophosphide	²Σ	C_∞v
463	CP^-	carbon monophosphide anion	¹Σ	C_∞v
464	CP⁺	carbon monophosphide cation	³Σ	C_∞v
465	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
466	SiN	Silicon nitride	²Σ	C_∞v
467	SiN^-	silicon mononitride anion	¹Σ	C_∞v
468	SiN⁺	silicon mononitride cation	³Π	C_∞v
469	SiP	Silicon monophosphide	²Π	C_∞v
470	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
471	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
472	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
473	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
474	N₂	Nitrogen diatomic
475	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
476	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
477	PN	Phosphorus mononitride	¹Σ	C_∞v
478	PN^-	phosphorus nitride anion	²Π	C_∞v
479	PN⁺	phosphorus nitride cation	²Π	C_∞v
480	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
481	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
482	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
483	AsN	Arsenic mononitride	¹Σ	C_∞v
484	AsP	Arsenic monophosphide	¹Σ	C_∞v
485	As₂	Arsenic diatomic	¹Σ_g	D_∞h
486	HNB	hydrogen nitrogen boron	²Σ	C_∞v
487	HNC	hydrogen isocyanide	¹Σ	C_∞v
488	HCN	Hydrogen cyanide	¹Σ	C_∞v
489	HCN^-	Hydrogen cyanide anion	²A^'	C_s
490	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
491	HNC⁺	hydrogen isocyanide cation
492	HCP	Phosphaethyne	¹Σ	C_∞v
493	HCP⁺	Phosphaethyne cation
494	NNH	Dinitrogen monohydride	²A^'	C_s
495	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
496	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
497	LiNH₂	lithium amide
498	HBNH	Boranimine	¹Σ	C_∞v
499	CNH₂	Aminomethylidyne radical	²B₂	C_2v
500	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹A₁

C_2v

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

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

100

BH₃⁺

boron trihydride cation

²E^'

D_3h

101

BH₃⁺

boron trihydride cation

²B₂

C_2v

102

BH₃⁺

boron trihydride cation

C_2v

103

AlH₃

aluminum trihydride

¹A₁^'

D_3h

104

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

105

AlH₃^-

aluminum trihydride anion

C_3v

106

AlH₃⁺

aluminum trihydride cation

²E

D_3h

107

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

108

ScH₃

Scandium trihydride

¹A₁^'

D_3h

109

ScH₃

Scandium trihydride

¹A₁

C_3v

110

GaH₃

Gallium trihydride

¹A₁^'

D_3h

111

BH₄

borohydride

²B₂

C_2v

112

BH₄^-

borohydride anion

¹A₁

T_d

113

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

114

Carbon atom

³P₀

K_h

115

Carbon atom

³P₁

K_h

116

C^-

Carbon atom anion

⁴S

K_h

117

C^-

Carbon atom anion

²D

K_h

118

C⁺

Carbon atom cation

²P

K_h

119

Silicon atom

³P

K_h

120

Silicon atom

¹S

K_h

121

Si^-

Silicon atom anion

⁴S

K_h

122

Si⁺

Silicon atom cation

²P

K_h

123

Titanium atom

³F

K_h

124

Germanium atom

³P

K_h

125

Ge^-

Germanium anion

⁴S

K_h

126

Ge⁺

Germanium cation

²P

K_h

127

Methylidyne

²Π_1/2

C_∞v

128

Methylidyne

⁴Σ^-

C_∞v

129

CH^-

methylidyne anion

³Σ

C_∞v

130

CH⁺

Methylidyne cation

¹Σ

C_∞v

131

SiH

Silylidyne

²Π

C_∞v

132

SiH^-

silicon monohydride anion

³Σ

C_∞v

133

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

134

GeH

germylidene

²Π

C_∞v

135

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

136

CH₂

Methylene

³B₁

C_2v

137

CH₂

Methylene

³Σ_G

D_∞h

138

CH₂

Methylene

¹A₁

C_2v

139

CH₂^-

methylene anion

²B₁

C_2v

140

CH₂⁺

methylene cation

²A₁

C_2v

141

CH₂⁺

methylene cation

²Π

D_∞h

142

SiH₂

silicon dihydride

¹A₁

C_2v

143

SiH₂

silicon dihydride

³B₁

C_2v

144

SiH₂^-

silicon dihydride anion

²B₁

C_2v

145

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

146

GeH₂

germylene

¹A₁

C_2v

147

GeH₂^-

germylene anion

²B₁

C_2v

148

CH₃

Methyl radical

²A₁

D_3h

149

CH₃^-

methyl anion

¹A₁

C_3v

150

CH₃⁺

methyl cation

¹A₁^'

D_3h

151

SiH₃

Silyl radical

²A₁

C_3v

152

SiH₃^-

Silyl anion

¹A₁

C_3v

153

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

154

GeH₃

Germyl radical

²A₁

C_3v

155

GeH₃⁺

germyl cation

¹A₁^'

D_3h

156

CD₄

methane-d4

¹A₁

T_d

157

CH₂D₂

methane-d2

¹A₁

C_2v

158

CH₃D

methane-d

¹A₁

C_3v

159

CH₄

Methane

¹A₁

T_d

160

CH₄^-

Methane anion

²A₁

T_d

161

CH₄^-

Methane anion

²A₁

C_3v

162

CH₄⁺

Methane cation

²B₁

C_2v

163

CH₄⁺

Methane cation

²T₂

T_d

164

CH₄⁺

Methane cation

²B₂

D_2d

165

CHD₃

methane-d3

¹A₁

C_3v

166

SiH₂D₂

silane-d2

167

SiH₄

Silane

¹A₁

T_d

168

GeH₄

Germane

¹A₁

T_d

169

SiH₅⁺

Silane, protonated

170

Nitrogen atom

⁴S

K_h

171

N^-

Nitrogen atom anion

³S

K_h

172

N⁺

Nitrogen atom cation

³P

K_h

173

Phosphorus atom

⁴S

K_h

174

P^-

Phosphorus atom anion

³P

K_h

175

P⁺

Phosphorus atom cation

³P

K_h

176

Vanadium atom

⁴F

K_h

177

V⁺

Vanadium atom cation

⁵D

K_h

178

Arsenic atomic

⁴S

K_h

179

As^-

Arsenic anion

³P

K_h

180

As⁺

Arsenic cation

³P

K_h

181

Imidogen

³Σ^-

C_∞v

182

Imidogen

¹Σ⁺

C_∞v

183

NH^-

Imidogen anion

²Π

C_∞v

184

NH⁺

imidogen cation

²Π

C_∞v

185

phosphorus monohydride

³Σ^-

C_∞v

186

phosphorus monohydride

¹Δ

C_∞v

187

PH^-

phosphorus monohydride anion

²Π

C_∞v

188

PH⁺

phosphorus monohydride cation

²Π

C_∞v

189

AsH

Arsenic monohydride

³Σ

C_∞v

190

AsH

Arsenic monohydride

¹Σ

C_∞v

191

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

192

ND₂

Amidogen-d2

²B₁

C_2v

193

NH₂

Amino radical

²B₁

C_2v

194

NH₂^-

amino anion

¹A₁

C_2v

195

NH₂⁺

Amino cation

³B₁

C_2v

196

NH₂⁺

Amino cation

¹A₁

C_2v

197

PH₂

Phosphino radical

²B₁

C_2v

198

PH₂^-

Phosphino anion

¹A₁

C_2v

199

PH₂⁺

Phosphino cation

¹A₁

C_2v

200

AsH₂

Arsenic dihydride

²A₁

C_2v

201

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

202

ND₃

Ammonia-d3

¹A₁

C_3v

203

NH₃

Ammonia

¹A₁

C_3v

204

NH₃^-

Ammonia anion

²A₁

C_3v

205

NH₃⁺

ammonia cation

²A₂^"

D_3h

206

PH₃

Phosphine

¹A₁

C_3v

207

PH₃⁺

Phosphine cation

²A₁

C_3v

208

AsH₃

Arsine

¹A₁

C_3v

209

AsH₃⁺

Arsine cation

²A₁

C_3v

210

AsH₄⁺

Arsonium

211

NH₄

Ammonium radical

212

NH₄⁺

ammonium cation

¹A₁

T_d

213

PH₄

Phosphoranyl radical

214

PH₄⁺

phosphonium cation

215

Oxygen atom

³S

K_h

216

O^-

Oxygen atom anion

²P

K_h

217

O⁺

Oxygen atom cation

⁴S

K_h

218

Sulfur atom

³P

K_h

219

Sulfur atom

220

S^-

Sulfur atom anion

²P

K_h

221

S⁺

Sulfur atom cation

⁴S

K_h

222

Selenium atom

³P

K_h

223

Se^-

Selenium atom anion

²P

K_h

224

Se⁺

Selenium atom cation

⁴S

K_h

225

Hydroxyl-d

²Π

C_∞v

226

Hydroxyl radical

²Π

C_∞v

227

OH^-

hydroxide anion

¹Σ

C_∞v

228

OH⁺

hydoxyl cation

³Σ

C_∞v

229

OH⁺

hydoxyl cation

¹Σ

C_∞v

230

Mercapto-d

²Π

C_∞v

231

Mercapto radical

²Π

C_∞v

232

HS^-

mercapto anion

¹Σ

C_∞v

233

HS⁺

sulfur monohydride cation

³Σ

C_∞v

234

CrH

Chromium hydride

⁶Σ

C_∞v

235

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

236

HSe

Selenium monohydride

²Π

C_∞v

237

HSe^-

selenium monohydride anion

¹Σ

C_∞v

238

HSe⁺

selenium monohydride cation

³Σ

C_∞v

239

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

240

D₂O

Deuterium oxide

¹A₁

C_2v

241

H₂O

Water

¹A₁

C_2v

242

H₂O^-

water anion

²A₁

C_2v

243

H₂O^-

water anion

²A^'

C_s

244

H₂O⁺

water cation

²B₁

C_2v

245

HDO

Water-d1

¹A₁

C_2v

246

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

247

H₂S

Hydrogen sulfide

¹A₁

C_2v

248

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

249

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

250

H₂Se

Hydrogen selenide

¹A₁

C_2v

251

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

252

H₃O⁺

hydronium cation

¹A₁

C_3v

253

H₃S⁺

Sulfonium cation

¹A₁

C_3v

254

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

255

Fluorine atom

²P

K_h

256

F^-

Fluorine atom anion

¹S

K_h

257

F⁺

Fluorine atom cation

³S

K_h

258

F⁺

Fluorine atom cation

¹D

K_h

259

Chlorine atom

²P

K_h

260

Cl^-

Chlorine atom anion

¹S

K_h

261

Cl⁺

Chlorine atom cation

³P

K_h

262

Cl⁺

Chlorine atom cation

¹D

K_h

263

Bromine atom

²P

K_h

264

Br^-

Bromine atom anion

¹S

K_h

265

Br⁺

Bromine atom cation

³P

K_h

266

Hydrofluoric acid-d

¹Σ

C_∞v

267

Hydrogen fluoride

¹Σ

C_∞v

268

HF^-

hydrogen fluoride anion

²Σ

C_∞v

269

HF⁺

hydrogen fluoride cation

²Π

C_∞v

270

DCl

Hydrochloric acid-d

¹Σ

C_∞v

271

HCl

Hydrogen chloride

¹Σ

C_∞v

272

HCl^-

hydrogen chloride anion

²Σ

C_∞v

273

HCl⁺

hydrogen chloride cation

²Π

C_∞v

274

HBr

hydrogen bromide

¹Σ

C_∞v

275

HBr^-

hydrogen bromide anion

²Σ

C_∞v

276

HBr⁺

hydrogen bromide cation

²Π

C_∞v

277

Hydrogen iodide

¹Σ

C_∞v

278

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

279

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

280

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

281

Neon atom

¹S

K_h

282

Neon atom

283

Ne^-

Neon atom anion

²S

K_h

284

Ne⁺

Neon atom cation

²P

K_h

285

Argon atom

¹S

K_h

286

Ar^-

Argon atom anion

²S

K_h

287

Ar⁺

Argon atom cation

²P

K_h

288

Krypton atom

¹S

K_h

289

Kr⁺

Krypton cation

²P

K_h

290

HeLi⁺

Helium Lithium cation

291

NeH

neon hydrogen

²Σ

C_∞v

292

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

293

ArH⁺

Argon hydride cation

¹Σ

C_∞v

294

KrH⁺

Protonated Krypton

¹Σ

C_∞v

295

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

296

Li₂

Lithium diatomic

¹Σ_g

D_∞v

297

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

298

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

299

NaLi

lithium sodium

¹Σ

C_∞v

300

NaLi^-

lithium sodium anion

²Σ

C_∞v

301

NaLi⁺

lithium sodium cation

²Σ

C_∞v

302

LiK

Lithium Potassium

¹Σ

C_∞v

303

Na₂

Sodium diatomic

¹Σ_g

D_∞h

304

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

305

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

306

NaK

Sodium Potassium

¹Σ

C_∞v

307

NaK⁺

Sodium Potassium diatomic cation

308

K₂

Potassium diatomic

¹Σ_g

D_∞h

309

Cu₂

Copper diatomic

¹Σ_g

D_∞h

310

LiBe

Lithium Beryllium

²Σ

C_∞v

311

LiMg

Lithium magnesium

²Σ

C_∞v

312

NaBe

Sodium Beryllium

²Σ

C_∞v

313

NaMg

Sodium Magnesium

²Σ

C_∞v

314

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

315

Be₂

Beryllium diatomic

³Π_g

D_∞h

316

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

317

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

318

BeMg

Beryllium Magnesium

¹Σ

C_∞v

319

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

320

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

321

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

322

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

323

LiB

Lithium boride

³Π

C_∞v

324

LiAl

Lithium Aluminum

325

NaAl

Sodium aluminum

¹Σ

C_∞v

326

BeB

Beryllium monoboride

²Π

C_∞v

327

B₂

Boron diatomic

³Σ_g

D_∞h

328

B₂

Boron diatomic

¹Σ_g

D_∞h

329

B₂

Boron diatomic

⁵Σ_u

D_∞h

330

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

331

B₂⁺

Boron diatomic cation

²Π

D_∞h

332

BAl

Boron Aluminum

³Σ

C_∞v

333

Al₂

Aluminum diatomic

³Σ_g

D_∞h

334

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

335

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

336

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

337

BGa

Boron Gallium

³Σ

C_∞v

338

AlGa

Aluminum Gallium

³Σ

C_∞v

339

AlGa

Aluminum Gallium

¹Σ

C_∞v

340

Ga₂

Gallium diatomic

³P_iu

341

HBBH

Diborane(2)

³Σ_G

D_∞h

342

LiBH₄

Lithium borohydride

¹A₁

C_3v

343

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

344

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

345

B₂H₆

Diborane

¹A_g

D_2h

346

B₂H₆⁺

Diborane cation

347

Al₂H₆

dialane

¹A_G

D_2h

348

Ga₂H₆

digallane

¹A_G

D_2h

349

LiC

Lithium Carbide

⁴Σ

C_∞v

350

BeC

Beryllium Carbide

³Σ^-

C_∞v

351

BeC

Beryllium Carbide

352

CaC

Calcium monocarbide

353

boron monocarbide

⁴Σ^-

C_∞v

354

boron monocarbide

²Π

C_∞v

355

BC^-

boron monocarbide anion

³Π_u

C_∞v

356

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

357

BC⁺

boron monocarbide cation

³Σ

C_∞v

358

BC⁺

boron monocarbide cation

¹Σ

C_∞v

359

AlC

Aluminum carbide

⁴Σ

C_∞v

360

BSi

Boron silicide

⁴Σ

C_∞v

361

BSi

Boron silicide

²Σ

C_∞v

362

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

363

C₂

Carbon diatomic

³Π_u

D_∞h

364

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

365

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

366

C₂⁺

carbon diatomic cation

²Π

D_∞h

367

SiC

silicon monocarbide

³Σ

C_∞v

368

SiC

silicon monocarbide

¹Σ

C_∞v

369

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

370

SiC⁺

silicon monocarbide cation

²Π

C_∞v

371

Si₂

Silicon diatomic

³Σ_g

D_∞h

372

Si₂

Silicon diatomic

¹Σ_g

D_∞h

373

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

374

Si₂⁺

silcon diatomic cation

²Π

D_∞h

375

GeC

Germanium monocarbide

¹Σ

C_∞v

376

GeC

Germanium monocarbide

377

SiGe

Silicon Germanium

378

Ge₂

Germanium diatomic

³Σ_g

D_∞h

379

C₂H

Ethynyl radical

²Σ

C_∞v

380

C₂H^-

Ethynyl anion

¹Σ

C_∞v

381

C₂H⁺

Ethynyl cation

³Π

C_∞v

382

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

383

ZnCH₂

Zinc methylene

³B₁

C_2v

384

ZnCH₂

Zinc methylene

¹A₁

C_2v

385

ZnCH₂

Zinc methylene

¹A^'

C_s

386

C₂H₂

Acetylene

¹Σ_g

D_∞h

387

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

388

C₂H₂⁺

acetylene cation

389

CCH₂

vinylidene

¹A₁

C_2v

390

CCH₂

vinylidene

³B₂

C_2v

391

H₂CC^-

vinylidene anion

392

HCCH^-

acetylene anion

393

HCCH^-

acetylene anion

394

Si₂H₂

disilyne

395

Si₂H₂

disilyne

396

Si₂H₂

disilyne

397

Si₂H₂

disilyne

398

CH₃Li

methyl lithium

¹A₁

C_3v

399

CuCH₃

monomethyl copper

¹A₁

C_3v

400

ZnCH₃

Zinc monomethyl

²A₁

C_3v

401

CH₂BH

methyleneborane

¹A₁

C_2v

402

C₂H₃

vinyl

²A^'

C_s

403

C₂H₃^-

vinyl anion

¹A^'

C_s

404

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

405

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

406

C₂H₄

Ethylene

¹A_g

D_2h

407

C₂H₄^-

Ethylene anion

²B_2g

D_2h

408

C₂H₄^-

Ethylene anion

²A_g

C_2h

409

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

410

C₂H₄⁺

Ethylene cation

²B₃

D₂

411

CH₃CH

methylmethylene

³A^"

C_s

412

CH₂SiH₂

silaethylene

¹A₁

C_2v

413

Si₂H₄

Disilene

414

Si₂H₄

Disilene

415

Si₂H₄

Disilene

416

CH₃BH₂

methylborane

¹A^'

C_s

417

C₂H₅

Ethyl radical

²A^'

C_s

418

C₂H₅^-

Ethyl anion

¹A^'

C_s

419

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

420

C₂H₆

Ethane

¹A_1g

D_3d

421

C₂H₆

Ethane

¹A₁^'

D_3h

422

C₂H₆⁺

ethane cation

²B_g

C_2h

423

C₂H₆⁺

ethane cation

²A_g

C_i

424

CH₃SiH₃

methyl silane

¹A₁

C₃

425

Si₂H₆

disilane

¹E_u

D_3d

426

GeH₃CH₃

methyl germane

¹A₁

C_3v

427

C₂H₇⁺

Ethane, protonated

¹A

C₂

428

LiN

Lithium Nitride

³Σ

C_∞v

429

LiN

Lithium Nitride

¹Σ

C_∞v

430

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

431

LiP

Lithium monophosphide

432

LiP

Lithium monophosphide

433

BeN

Beryllium mononitride

⁴Σ

C_∞v

434

BeN

Beryllium mononitride

²Π

C_∞v

435

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

436

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

437

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

438

MgN

Magnesium Nitride

439

MgN

Magnesium Nitride

440

BN^-

boron nitride anion

²Σ

C_∞v

441

AlN^-

aluminum mononitride anion

²Σ

C_∞v

442

AlN⁺

aluminum mononitride cation

²Π

C_∞v

443

Boron monophosphide

³Π

C_∞v

444

Boron monophosphide

¹Σ

C_∞v

445

AlP

Aluminum monophosphide

³Σ

C_∞v

446

AlP

Aluminum monophosphide

³Π

C_∞v

447

AlP

Aluminum monophosphide

¹Σ

C_∞v

448

GaN

Gallium mononitride

³Π

C_∞v

449

GaN

Gallium mononitride

¹Σ

C_∞v

450

GaP

Gallium monophosphide

³Σ

C_∞v

451

GaP

Gallium monophosphide

¹Σ

C_∞v

452

GaAs

Gallium arsenide

³Π

453

GaAs

Gallium arsenide

¹Σ

454

boron nitride

³Π

C_∞v

455

boron nitride

¹Σ

C_∞v

456

BN⁺

boron nitride cation

²Π

C_∞v

457

AlN

Aluminum nitride

³Π_i

C_∞v

458

AlN

Aluminum nitride

¹Σ

C_∞v

459

Cyano radical

²Σ

C_∞v

460

CN^-

cyanide anion

¹Σ

C_∞v

461

CN⁺

Cyano cation

¹Σ

C_∞v

462

Carbon monophosphide

²Σ

C_∞v

463

CP^-

carbon monophosphide anion

¹Σ

C_∞v

464

CP⁺

carbon monophosphide cation

³Σ

C_∞v

465

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

466

SiN

Silicon nitride

²Σ

C_∞v

467

SiN^-

silicon mononitride anion

¹Σ

C_∞v

468

SiN⁺

silicon mononitride cation

³Π

C_∞v

469

SiP

Silicon monophosphide

²Π

C_∞v

470

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

471

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

472

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

473

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

474

N₂

Nitrogen diatomic

475

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

476

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

477

Phosphorus mononitride

¹Σ

C_∞v

478

PN^-

phosphorus nitride anion

²Π

C_∞v

479

PN⁺

phosphorus nitride cation

²Π

C_∞v

480

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

481

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

482

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

483

AsN

Arsenic mononitride

¹Σ

C_∞v

484

AsP

Arsenic monophosphide

¹Σ

C_∞v

485

As₂

Arsenic diatomic

¹Σ_g

D_∞h

486

HNB

hydrogen nitrogen boron

²Σ

C_∞v

487

HNC

hydrogen isocyanide

¹Σ

C_∞v

488

HCN

Hydrogen cyanide

¹Σ

C_∞v

489

HCN^-

Hydrogen cyanide anion

²A^'

C_s

490

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

491

HNC⁺

hydrogen isocyanide cation

492

HCP

Phosphaethyne

¹Σ

C_∞v

493

HCP⁺

Phosphaethyne cation

494

NNH

Dinitrogen monohydride

²A^'

C_s

495

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

496

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

497

LiNH₂

lithium amide

498

HBNH

Boranimine

¹Σ

C_∞v

499

CNH₂

Aminomethylidyne radical

²B₂

C_2v

500

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

501

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

502

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

503

HCNH

methyleneazane

²A^'

CS cis

504

HCNH

methyleneazane

²A^'

CS trans

505

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

506

H₂NN

Isodiazene

507

N₂H₂

(E)-diazene

¹A_g

C_2h

508

N₂H₂

(Z)-Diazene

¹A₁

C_2v

509

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

510

CH₂NH

Methanimine

¹A^'

C_s

511

CH₂NH⁺

Methanimine cation

512

CHNH₂

aminomethylene

513

CHNH₂⁺

Aminocarbene cation

514

CH₂PH

Phosphaethene

¹A^'

C_s

515

BH₂NH₂

Boranamine

516

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

517

N₂H₄

Hydrazine

¹A

C₂

518

N₂H₄⁺

hydrazine cation

²A_G

C_2h

519

P₂H₄

Diphosphine

¹A

C₂

520

CH₃NH₂

methyl amine

¹A^'

C_s

521

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

522

CH₃PH₂

Methyl phosphine

¹A^'

C_s

523

SiH₃NH₂

Silane, amino

524

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

525

BH₃PH₃

borane phosphine

526

BH₃NH₃

borane ammonia

¹A₁

C_3v

527

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

528

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

529

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

530

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

531

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

532

N₂H₇⁺

ammonia ammonium dimer

533

LiO

lithium oxide

²Σ

C_∞v

534

LiO^-

lithium oxide anion

¹Σ

C_∞v

535

LiO^-

lithium oxide anion

³Σ

C_∞v

536

LiO⁺

lithium oxide cation

³Σ

C_∞v

537

LiO⁺

lithium oxide cation

¹Σ

C_∞v

538

LiS

Lithium monosulfide

²Π

C_∞v

539

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

540

NaO

sodium monoxide

²Σ

C_∞v

541

NaO^-

sodium oxide anion

¹Σ

C_∞v

542

NaO⁺

sodium oxide cation

³Σ

C_∞v

543

Potassium monoxide

²Σ

C_∞v

544

KO⁺

Potassium monoxide cation

³Σ

C_∞v

545

NaS

Sodium sulfide

²Π

C_∞v

546

CuO

Copper Monoxide

²Π

C_∞v

547

LiSe

Lithium monoselenide

548

BeO

beryllium oxide

¹Σ

C_∞v

549

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

550

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

551

BeS

beryllium sulfide

¹Σ

C_∞v

552

MgO

magnesium oxide

¹Σ⁺

C_∞v

553

MgO^-

magnesium oxide anion

²Σ

C_∞v

554

MgO⁺

magnesium oxide cation

²Π

C_∞v

555

CaO

Calcium monoxide

¹Σ

C_∞v

556

MgS

magnesium sulfide

¹Σ

C_∞v

557

MgS^-

magnesium sulfide anion

²Σ

C_∞v

558

MgS⁺

magnesium sulfide cation

²Π

C_∞v

559

CaS

Calcium sulfide

¹Σ

C_∞v

560

ZnO

zinc monoxide

¹Σ

C_∞v

561

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

562

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

563

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

564

boron monoxide

²Σ

C_∞v

565

BO^-

boron monoxide anion

¹Σ

C_∞v

566

AlO

Aluminum monoxide

²Σ

C_∞v

567

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

568

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

569

boron sulfide

²Σ

C_∞v

570

BS^-

boron monosulfide anion

¹Σ

C_∞v

571

BS⁺

boron monosulfide cation

¹Σ

C_∞v

572

AlS

Aluminum sulfide

²Σ

C_∞v

573

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

574

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

575

ScO

Scandium monoxide

²Σ

C_∞v

576

GaO

Gallium monoxide

²Σ

C_∞v

577

GaS

Gallium monosulfide

578

BO⁺

boron monoxide cation

¹Σ

C_∞v

579

Carbon monoxide

¹Σ

C_∞v

580

Carbon monoxide

³Π

C_∞v

581

CO^-

carbon monoxide anion

²Π

C_∞v

582

CO⁺

carbon monoxide cation

²Σ

C_∞v

583

carbon monosulfide

¹Σ

C_∞v

584

CS^-

carbon monosulfide anion

²Π

C_∞v

585

CS⁺

carbon monosulfide cation

²Σ

C_∞v

586

SiO

Silicon monoxide

¹Σ

C_∞v

587

SiO^-

silicon monoxide anion

²Π

C_∞v

588

SiO⁺

silicon monoxide cation

²Σ

C_∞v

589

SiS

silicon monosulfide

¹Σ

C_∞v

590

SiS^-

silicon monosulfide anion

²Π

C_∞v

591

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

592

TiO

Titanium monoxide

³Δ

C_∞v

593

CSe

Carbon monoselenide

¹Σ

C_∞v

594

CSe^-

Carbon monoselenide anion

²Π

C_∞v

595

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

596

GeO

Germanium monoxide

¹Σ

C_∞v

597

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

598

GeS

Germanium monosulfide

¹Σ

C_∞v

599

SiSe

Silicon Monoselenide

600

SiSe⁺

Silicon Monoselenide cation

601

GeSe

Germanium monoselenide

602

Nitric oxide

²Π

C_∞v

603

NO^-

nitric oxide anion

³Σ

C_∞v

604

NO^-

nitric oxide anion

¹Δ

C_∞v

605

NO⁺

nitric oxide cation

¹Σ

C_∞v

606

Mononitrogen monosulfide

²Π

C_∞v

607

NS^-

nitrogen sulfide anion

³Σ

C_∞v

608

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

609

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

610

Phosphorus monoxide

²Π

C_∞v

611

PO^-

phosphorus monoxide anion

³Σ

C_∞v

612

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

613

phosphorus sulfide

²Σ

C_∞v

614

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

615

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

616

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

617

Vanadium monoxide

⁴Σ^-

618

AsO

Arsenic monoxide

²Π

C_∞v

619

NSe

Nitrogen monoselenide

²Π

C_∞v

620

AsS

Arsenic monosulfide

²Π

C_∞v

621

PSe

Phosphorus monoselenide

²Π

C_∞v

622

AsSe

Arsenic monoselenide

²Π

C_∞v

623

O₂

Oxygen diatomic

³Σ_g

D_∞h

624

O₂

Oxygen diatomic

¹Δ_g

D_∞h

625

O₂^-

oxygen diatomic anion

²Π

D_∞h

626

O₂^--

dioxygen dianion

627

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

628

Sulfur monoxide

³Σ

C_∞v

629

Sulfur monoxide

¹Σ

C_∞v

630

SO^-

sulfur monoxide anion

²Π

C_∞v

631

SO⁺

sulfur monoxide cation

²Π

C_∞v

632

S₂

Sulfur diatomic

³Σ_g

D_∞h

633

S₂

Sulfur diatomic

¹Σ

D_∞h

634

S₂^-

sulfur diatomic anion

²Π

D_∞h

635

S₂⁺

sulfur diatomic cation

²Π

D_∞h

636

SeO

Selenium monoxide

³Σ

C_∞v

637

SeO

Selenium monoxide

¹?

C_∞v

638

SeO^-

selenium monoxide anion

²Π

C_∞v

639

SeO⁺

selenium monoxide cation

²Π

C_∞v

640

SeS

Selenium monosulfide

³Σ

C_∞v

641

SeS^-

selenium monosulfide anion

²Π

C_∞v

642

SeS⁺

selenium monosulfide cation

²Π

C_∞v

643

Se₂

Selenium diatomic

³Σ_g

D_∞h

644

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

645

Se₂^-

selenium diatomic anion

²Π

D_∞h

646

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

647

LiOH

lithium hydroxide

¹Σ

C_∞v

648

NaOH

sodium hydroxide

¹Σ

C_∞v

649

KOH

Potassium hydroxide

¹Σ

C_∞v

650

BeOH

beryllium monohydroxide

²A^'

C_s

651

BeOH

beryllium monohydroxide

²Σ

C_∞v

652

MgOH

magnesium hydroxide

²A^'

C_s

653

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

654

HBO

Boron hydride oxide

¹Σ

C_∞v

655

HBS

hydrogen boron sulfide

¹Σ

C_∞v

656

COH

Hydroxymethylidyne

657

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

658

HCO

Formyl radical

²A^'

C_s

659

HCO^-

formyl anion

¹A^'

C_s

660

HCO⁺

Formyl cation

¹Σ

C_∞v

661

HCS

Thioformyl radical

²A^'

C_s

662

HCS^-

Thioformyl anion

¹A^'

C_s

663

HCS⁺

Thioformyl cation

¹Σ

C_∞v

664

HNO

Nitrosyl hydride

¹A^'

C_s

665

HNO^-

Nitrosyl hydride anion

²A^"

C_s

666

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

667

NOH

Hydroxyimidogen

³A^"

C_s

668

NOH⁺

O-protonated nitric oxide

²A^'

C_s

669

HNS

Sulfur imide

¹A^'

C_s

670

HNS^-

Sulfur imide anion

²A

C_s

671

HO₂

Hydroperoxy radical

²A^"

C_s

672

HO₂^-

Hydroperoxy anion

¹A^'

C_s

673

HO₂⁺

Hydroperoxy cation

³A^"

C_s

674

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

675

HSO⁺

Sulfur Monoxide, S-protonated

676

SOH

Sulfur Hydroxide

677

SOH⁺

Sulfur Monoxide, protonated

678

HS₂

Thiosulfeno radical

²A^"

C_s

679

H₂CO

Formaldehyde

¹A₁

C_2v

680

H₂CO^-

formaldehyde anion

²A^'

C_s

681

H₂CO^-

formaldehyde anion

682

H₂CO⁺

formaldehyde cation

²B₂

C_2v

683

HOCH

hydroxycarbene

¹A^'

CS trans

684

HOCH

hydroxycarbene

¹A^'

CS cis

685

H₂CS

Thioformaldehyde

¹A₁

C_2v

686

H₂CS^-

thioformaldehyde anion

687

H₂CS^-

thioformaldehyde anion

688

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

689

H₂CSe

Selenoformaldehyde

690

H₂NO

nitroxide

²B₁

C_2v

691

H₂NO

nitroxide

²A^'

C_s

692

H₂O₂

Hydrogen peroxide

¹A

C₂

693

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

694

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

695

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

696

H₂OO

water oxide

697

HOSH

hydrogen thioperoxide

698

H₂S₂

Disulfane

¹A

C₂

699

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

700

H₂Se₂

hydrogen diselenide

701

CH₂OH

Hydroxymethyl radical

²A

C₁

702

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

703

CH₃O

Methoxy radical

²A^'

C₁

704

CH₃O^-

methoxy anion

¹A₁

C_3v

705

CH₃O⁺

Methoxy cation

³A₁

C_3v

706

CH₃S

thiomethoxy

²A^'

C_3v

707

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

708

NH₂OH

hydroxylamine

¹A^'

C_s

709

NH₂OH⁺

Hydroxylamine cation

710

NH₃O

Ammonia Oxide

¹A₁

C_3v

711

H₂POH

Phosphinous acid

¹A₁^'

CS trans

712

H₂POH

Phosphinous acid

¹A₁^'

CS cis

713

H₃PO

Phosphine oxide

¹A₁

C_3v

714

NH₂SH

Thiohydroxylamine

715

NH₂SH

Thiohydroxylamine

716

NH₃S

sulfidoazane

717

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

718

CH₃OH

Methyl alcohol

¹A^'

C_s

719

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

720

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

721

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

722

CH₃OH⁺

Methyl alcohol cation

²A

C₁

723

CH₃SH

Methanethiol

¹A^'

C_s

724

CH₃SH⁺

Methanethiol cation

²A^"

C_s

725

SiH₃OH

silanol

726

CH₃SeH

Methane selenol

¹A^'

C_s

727

NH₂OH₂⁺

protonated hydroxylamine

728

NH₃OH⁺

N-protonated hydroxylamine

729

H₂OH₂O

water dimer

¹A^'

C_s

730

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

731

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

732

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

733

LiF

lithium fluoride

¹Σ

C_∞v

734

LiCl

lithium chloride

¹Σ

C_∞v

735

LiCl^-

lithium chloride anion

²Σ

C_∞v

736

LiCl⁺

lithium chloride cation

²Π

C_∞v

737

NaF

sodium fluoride

¹Σ

C_∞v

738

NaF^-

sodium fluoride anion

²Σ

C_∞v

739

NaF⁺

sodium fluoride cation

²Σ

C_∞v

740

Potassium Fluoride

¹Σ

C_∞v

741

NaCl

Sodium Chloride

¹Σ

C_∞v

742

NaCl^-

sodium chloride anion

²Σ

C_∞v

743

NaCl⁺

sodium chloride cation

²Π

C_∞v

744

KCl

Potassium Chloride

¹Σ

C_∞v

745

CuF

Copper monofluoride

¹Σ

C_∞v

746

LiBr

Lithium Bromide

¹Σ

C_∞v

747

LiBr^-

lithium bromide anion

²Σ

C_∞v

748

LiBr⁺

lithium bromide cation

²Π

C_∞v

749

CuCl

Copper monochloride

¹Σ

C_∞v

750

NaBr

Sodium Bromide

¹Σ

C_∞v

751

NaBr^-

sodium bromide anion

²Σ

C_∞v

752

NaBr⁺

sodium bromide cation

²Π

C_∞v

753

KBr

Potassium Bromide

¹Σ

C_∞v

754

LiF^-

lithium fluoride anion

²Σ

C_∞v

755

LiF⁺

lithium fluoride cation

²Π

C_∞v

756

BeF

Beryllium monofluoride

²Σ

C_∞v

757

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

758

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

759

BeCl

beryllium monochloride

²Σ

C_∞v

760

MgF

Magnesium monofluoride

²Σ

C_∞v

761

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

762

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

763

CaF

Calcium monofluoride

²Σ

C_∞v

764

MgCl

magnesium monochloride

²Σ

C_∞v

765

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

766

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

767

CaCl

calcium monochloride

²Σ

C_∞v

768

TiCl

Titanium Monochloride

⁴Σ

C_∞v

769

ZnF

Zinc monofluoride

²Σ

C_∞v

770

ZnCl

Zinc monochloride

²Σ

C_∞v

771

CaBr

Calcium monobromide

772

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

773

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

774

Boron monofluoride

¹Σ

C_∞v

775

BF^-

Boron monofluoride anion

²Π

C_∞v

776

BF⁺

Boron monofluoride cation

²Σ

C_∞v

777

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

778

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

779

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

780

BCl

boron monochloride

¹Σ

C_∞v

781

BCl^-

boron monochloride anion

²Π

C_∞v

782

BCl⁺

boron monochloride cation

²Σ

C_∞v

783

AlCl

Aluminum monochloride

¹Σ

C_∞v

784

AlCl^-

aluminum monochloride anion

²Π

C_∞v

785

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

786

ScF

Scandium monofluoride

¹Σ

C_∞v

787

BBr

Boron monobromide

¹Σ

C_∞v

788

GaF

Gallium monofluoride

¹Σ

C_∞v

789

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

790

AlBr

Aluminum monobromide

791

GaCl

Gallium monochloride

¹Σ_G

C_∞v

792

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

793

GaBr

Gallium monobromide

794

Fluoromethylidyne

²Π

C_∞v

795

CF^-

carbon monofluoride anion

³Σ

C_∞v

796

CF^-

carbon monofluoride anion

¹Σ

C_∞v

797

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

798

CCl

carbon monochloride

²Π

C_∞v

799

CCl^-

carbon monochloride anion

³Σ

C_∞v

800

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

801

SiF

silicon monofluoride

²Π

C_∞v

802

SiF^-

silicon monofluoride anion

³Σ

C_∞v

803

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

804

SiCl

Clorosilylidyne

²Π

C_∞v

805

SiCl^-

silicon monochloride anion

³Σ

C_∞v

806

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

807

CBr

Carbon monobromide

²Π

C_∞v

808

GeF

Germanium monofluoride

²Π

C_∞v

809

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

810

GeCl

Germanium monochloride

²Π

C_∞v

811

GeCl⁺

Germanium monochloride cation

812

SiBr

Silicon monobromide

²Π

C_∞v

813

SiBr⁺

Silicon monobromide cation

814

nitrogen fluoride

³Σ

C_∞v

815

nitrogen fluoride

¹Σ

C_∞v

816

NF^-

nitrogen monofluorine anion

²Π

C_∞v

817

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

818

NCl

nitrogen monochloride

³Σ

C_∞v

819

NCl

nitrogen monochloride

¹Σ

C_∞v

820

NCl^-

nitrogen monochloride anion

²Π

C_∞v

821

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

822

phosphorus monofluoride

³Σ

C_∞v

823

phosphorus monofluoride

¹Δ

C_∞v

824

PF^-

phosphorus monofluoride anion

²Π

C_∞v

825

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

826

PCl

phosphorus chloride

³Σ

C_∞v

827

PCl

phosphorus chloride

¹Σ

C_∞v

828

PCl^-

phosphorus monochloride anion

²Π

C_∞v

829

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

830

AsF

Arsenic monofluoride

³Σ

C_∞v

831

AsF

Arsenic monofluoride

¹Δ

C_∞v

832

NBr

nitrogen monobromide

³Σ^-

C_∞v

833

AsCl

Arsenic monochloride

³Σ

C_∞v

834

PBr

Phosphorus monobromide

835

Oxygen monofluoride

²Π

C_∞v

836

FO^-

flourine oxide anion

¹Σ

C_∞v

837

FO⁺

fluorine monoxide cation

³Σ

C_∞v

838

ClO

Monochlorine monoxide

²Π

C_∞v

839

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

840

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

841

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

842

Monosulfur monofluoride

²Π

C_∞v

843

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

844

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

845

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

846

SCl

sulfur monochloride

²Π

C_∞v

847

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

848

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

849

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

850

BrO

Bromine monoxide

²Π

C_∞v

851

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

852

BrO⁺

Bromine monoxide cation

853

SeF

Selenium monofluoride

²Π

C_∞v

854

SBr

Sulfur monobromide radical

855

SBr⁺

Sulfur monobromide cation

856

SeCl

Selenium monochloride

²Π

C_∞v

857

SeBr

Selenium monobromide

858

BrCl

Bromine monochloride

¹Σ

C_∞v

859

F₂

Fluorine diatomic

¹Σ_g

D_∞h

860

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

861

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

862

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

863

ClF⁺

clorine monofluoride cation

²Π

C_∞v

864

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

865

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

866

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

867

BrF

Bromine monofluoride

¹Σ

C_∞v

868

BrF^-

bromine fluoride anion

²Σ

C_∞v

869

BrF⁺

bromine fluoride cation

²Π

C_∞v

870

BrCl^-

bromine chloride anion

²Σ

C_∞v

871

BrCl⁺

bromine chloride cation

²Π

C_∞v

872

Br₂

Bromine diatomic

¹Σ_g

D_∞h

873

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

874

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

875

HCF

Fluoromethylene

¹A^'

C_s

876

HCF

Fluoromethylene

³A^"

C_s

877

HCCl

Chloromethylene

¹A^'

C_s

878

HCCl

Chloromethylene

³A^"

C_s

879

HSiF

fluorosilylene

880

HSiCl

Chlorosilylene

881

HSiBr

monobromosilylene

882

CHBr

bromomethylene

¹A^'

C_s

883

CHBr

bromomethylene

³A^"

C_s

884

HOF

Hypofluorous acid

¹A^'

C_s

885

DOCl

Hypochlorous acid-d

¹A^'

C_s

886

HOCl

hypochlorous acid

¹A^'

C_s

887

HOCl⁺

hypochlorous acid cation

888

HOBr

Hypobromous acid

¹A^'

C_s

889

HOBr⁺

Hypobromous acid cation

²A^"

C_s

890

F₂H⁺

Fluorine, protonated

¹A^'

C_s

891

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

892

ClFH⁺

Chlorine fluoride, F-protonated

893

FClH⁺

Chlorine fluoride, Cl-protonated

894

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

895

CH₂Br

bromomethyl radical

²A^'

C_s

896

CH₂Br

bromomethyl radical

897

CH₂F

fluoromethyl radical

²A

C_s

898

CH₂F⁺

fluoromethyl cation

899

CH₂Cl⁺

chloromethyl cation

900

CH₂Cl

chloromethyl radical

²A^'

C_s

901

CH₂Cl

chloromethyl radical

²B₁

C_2v

902

NH₂F

monofluoroamine

¹A^'

C_s

903

NH₂Cl

chloramine

¹A^'

C_s

904

CH₃F⁺

methyl fluoride cation

905

CD₃F

methylfluoride-d3

¹A₁

C_3v

906

CH₃F

Methyl fluoride

¹A₁

C_3v

907

CD₃Cl

methyl chloride d3

¹A₁

C_3v

908

CH₃Cl

Methyl chloride

¹A₁

C_3v

909

CH₃Cl⁺

Methyl chloride cation

910

SiH₃F

monofluorosilane

¹A₁

C_3v

911

SiH₃Cl

chlorosilane

¹A₁

C₁

912

CH₃Br

methyl bromide

¹A₁

C_3v

913

GeH₃F

monofluorogermane

914

GeH₃Cl

monochlorogermane

915

SiH₃Br

bromosilane

¹A₁

C_3v

916

CH₃I

methyl iodide

¹A₁

C_3v

917

NH₃Cl⁺

protonated monochloroammonia

918

CH₃ClH⁺

methyl chloride, protonated

919

NH₄Cl

Ammonium chloride

920

LiNe⁺

Lithium Neon cation

921

Ne₂

Neon diatomic

¹Σ_g

D_∞h

922

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

923

Ar₂

Argon diatomic

¹S_g

D_∞h

924

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

925

Li₃

Lithium trimer

²B₂

C_2v

926

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

927

C₃

carbon trimer

¹Σ_g

D_∞h

928

C₃

carbon trimer

¹A₁

C_2v

929

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

930

SiC₂

Silicon dicarbide

931

C₃H₃

cyclopropenyl radical

²A^'

C_s

932

C₃H₃

Propargyl radical

²B₁

C_s

933

C₃H₃^-

Propargyl anion

¹A^'

C_s

934

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

935

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

936

C₃H₄

cyclopropene

¹A₁

C_2v

937

CH₂CCH₂

allene

¹A₁

D_2d

938

CH₃CCH

propyne

¹A^'

C_3v

939

C₃H₅

Allyl radical

²A₂

C_2v

940

C₃H₅⁺

Allyl cation

¹A₁

C_2v

941

CH₃CHCH

1-propenyl radical

²A^'

C_s

942

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

943

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

944

C₃H₆

Cyclopropane

¹A₁^'

D_3h

945

CH₂CHCH₃

Propene

¹A^'

C_s

946

C₃H₇

n-Propyl radical

²A^"

C₁

947

C₃H₇⁺

cyclopropane, protonated

948

CH₃CHCH₃

Isopropyl radical

²A

C₂

949

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

950

C₃H₈

Propane

¹A₁

C_2v

951

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

952

Si₃H₈

trisilane

953

LiCN

lithium cyanide

¹Σ

C*V LiCN

954

LiCN

lithium cyanide

¹A^'

C_s

955

LiCN

lithium cyanide

¹Σ

C*V LiNC

956

NaCN

Sodium Cyanide

¹Σ

C_∞v

957

NaCN

Sodium Cyanide

¹A

C_s

958

NaCN

Sodium Cyanide

¹Σ

C_∞v

959

KCN

Potassium cyanide

¹Σ

C_∞v

960

KCN

Potassium cyanide

¹Σ

C_∞v

961

KCN

Potassium cyanide

¹A^'

C_s

962

ZnCN

Zinc monocyanide

²Σ

C_∞v

963

ZnNC

Zinc isocyanide

²Σ

C_∞v

964

AlCN

Aluminum monocyanide

965

AlNC

Aluminum isocyanide

966

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

967

CNN

Diazocarbene

968

NCN

Cyanoimidogen

³Σ_g

D_∞h

969

NCN

Cyanoimidogen

¹Σ_g

D_∞h

970

N₃

azide radical

²Π_g

D_∞h

971

N₃^-

azide anion

¹Σ_G

D_∞h

972

N₃⁺

azide cation

³Σ_g

D_∞h

973

N₃⁺

azide cation

³Σ

C_∞v

974

HCCN

cyanomethylene

³A^"

C_s

975

HCCN

cyanomethylene

³Σ

C_∞v

976

HCCN

cyanomethylene

977

HN₃

hydrogen azide

¹A^'

C_s

978

HN₃⁺

Hydrazoic acid cation

979

HNCNH

diiminomethane

¹A

C₂

980

CH₂N₂

diazirine

¹A₁

C_2v

981

CH₂NN

diazomethane

¹A₁

C_2v

982

NH₂CN

cyanamide

¹A^'

C_s

983

NH₂CN

cyanamide

¹A₁

C_2v

984

HNNNH⁺

1,2-Triazadienium

985

NH₂NN⁺

hydrazoic acid, protonated

986

CH₃CN

Acetonitrile

¹A₁

C_3v

987

CH₃CN^-

acetonitrile anion

²E

C_3v

988

CH₃CN^-

acetonitrile anion

²A^'

C_s

989

CH₃CN⁺

Acetonitrile cation

²E

C_3v

990

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

991

CH₃NC

methyl isocyanide

¹A₁

C_3v

992

CHNCH₂

2H-Azirine

993

CHNHCH

1H-Azirine

994

H₂CCNH

Ethenimine

995

H₂CNCH

methyleneaminomethylene

996

HCCNH₂

Ethynamine

997

HCNCH₂⁺

2H-Azirine cation

998

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

999

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1000

NH₂CNH⁺

cyanamide, cn protonated

1001

NH₃CN⁺

cyanamide, amine protonated

1002

CH₂CHNH

vinylazine

²A^"

CS cis

1003

CH₂CHNH

vinylazine

²A^"

CS trans

1004

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1005

NHCHNH₂

aminomethanimine

¹A

C₁

1006

C₂H₅N

Aziridine

¹A^'

C₁

1007

CH₂CHNH₂

aminoethene

¹A

C₁

1008

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1009

CH₃CHNH

ethanimine

¹A^'

CS NH up

1010

CH₃CHNH

ethanimine

¹A^'

CS NH down

1011

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1012

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1013

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1014

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1015

CH₃CH₂NH₂

Ethylamine

1016

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1017

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1018

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1019

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1020

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1021

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1022

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1023

Li₂S

dilithium sulfide

¹A₁

C_2v

1024

Na₂O

disodium monoxide

¹Σ_g

Linear

1025

Na₂O

disodium monoxide

¹A₁

C_2v

1026

Na₂S

Sodium sulfide

1027

Na₂S

Sodium sulfide

1028

LiO₂

Lithium dioxide

1029

NaO₂

Sodium superoxide

1030

CCO

Dicarbon monoxide

³Σ

C_∞v

1031

CCO

Dicarbon monoxide

¹Π

C_∞v

1032

CNO^-

fulminate

¹Σ

C_∞v

1033

NCO

isocyanato radical

²Π

C_∞v

1034

NCO^-

cyanate

¹Σ

C_∞v

1035

SCN

thiocyanato radical

²Π

C_∞v

1036

SCN^-

thiocyanide anion

¹Σ

C_∞v

1037

BO₂

Boron dioxide

²A^'

D_∞h

1038

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1039

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1040

N₂O

Nitrous oxide

¹Σ

C_∞v

1041

N₂O^-

Nitrous oxide anion

²A^'

C_s

1042

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1043

NNS

Nitrogen sulfide

¹Σ

C_∞v

1044

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1045

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1046

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1047

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1048

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1049

OCS

Carbonyl sulfide

¹Σ

C_∞v

1050

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1051

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1052

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1053

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1054

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1055

TiO₂

Titanium dioxide

¹A₁

C_2v

1056

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1057

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1058

OCSe

Carbonyl selenide

¹Σ

C_∞v

1059

SCSe

Carbon sulfide selenide

1060

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1061

CSe₂

Carbon diselenide

¹A₁

D_∞h

1062

NO₂

Nitrogen dioxide

²A₁

C_2v

1063

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1064

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1065

NSO

sulfinyl amidogen

1066

PO₂

Phosphorus dioxide

²A₁

C_2v

1067

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1068

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1069

SNO

Nitrogen oxide sulfide

1070

AsO₂

Aresenic dioxide

²A₁

C_2v

1071

O₃

Ozone

¹A₁

C_s

1072

O₃^-

Ozone anion

²B₁

C_2v

1073

O₃⁺

Ozone cation

²A₁

C_2v

1074

SO₂

Sulfur dioxide

¹A₁

C_2v

1075

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1076

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1077

SSO

Disulfur monoxide

¹A^'

C_s

1078

S₃

Sulfur trimer

¹A₁

C_2v

1079

S₃

Sulfur trimer

1080

S₃^-

Sulfur trimer anion

²B₁

C_2v

1081

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1082

SeO₂

Selenium dioxide

¹A₁

C_2v

1083

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1084

HCCO

ketenyl radical

²Π

C_∞v

1085

HCCO

ketenyl radical

²A^"

C_s

1086

HCNO

fulminic acid

¹Σ

C_∞v

1087

HCNO

fulminic acid

¹A^'

C_s

1088

HNCO

Isocyanic acid

¹A^'

C_s

1089

HOCN

cyanic acid

¹A^'

C_s

1090

HNCS

Isothiocyanic acid

1091

HSCN

thiocyanic acid

¹A^'

C_s

1092

HCO₂^-

formate anion

¹A₁

C_2v

1093

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1094

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1095

HCOO

formate neutral radical

²A^'

C_s

1096

HOCO

Hydrocarboxyl radical

¹A^'

cis

1097

HOCO

Hydrocarboxyl radical

¹A^'

trans

1098

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1099

HNO₂

Nitrous acid

¹A^'

C_s

1100

HNO₂⁺

nitrous acid cation

²A^'

C_s

1101

O₃H⁺

protonated ozone

¹A^'

C_s

1102

O₃H⁺

protonated ozone

1103

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1104

C₂H₂O

Oxirene

¹A₁

C_2v

1105

CH₂CO

Ketene

¹A₁

C_2v

1106

CH₂CO⁺

Ketene cation

²B₁

C_2v

1107

HCCOH

ethynol

¹A^'

C_s

1108

CH₂CS

Thioketene

1109

Be(OH)₂

Beryllium hydroxide

1110

Be(OH)₂

Beryllium hydroxide

1111

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1112

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1113

NH₂NO

Nitrosamide

¹A

C₁

1114

CH₂O₂

Dioxirane

¹A₁

C_2v

1115

H₂COO

Dioxymethyl radical

²A^'

C_s

1116

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1117

HCOOH

Formic acid

¹A^'

C_s

1118

HCOOH

Formic acid

1119

H₂O₃

Hydrogen trioxide

¹A

C₂

1120

HSSSH

trisulfane

¹A

C₂

1121

HSSSH

trisulfane

¹A^'

C_s

1122

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1123

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1124

BH₃CO

Borane carbonyl

¹A₁

C_3v

1125

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1126

CH₂CHO

Vinyloxy radical

²A^"

C_s

1127

CH₂COH⁺

ketene, protonated

1128

CH₃CO

Acetyl radical

²A^'

C_s

1129

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1130

CH₂NOH

formaldoxime

¹A^'

C_s

1131

CH₃NO

nitrosomethane

¹A^'

C_s

1132

CHONH₂

formamide

¹A^'

Planar

1133

CHONH₂

formamide

¹A

Non-Planar

1134

CNOH₃

1,2-oxaziridine

¹A

C₁

1135

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1136

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1137

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1138

CHSNH₂

thioformamide

1139

NHCHSH

Methanimidothioic acid

1140

CH₂OOH

CH2OOH radical

²A

C₁

1141

CH₃OO

methylperoxy radical

²A^"

C_s

1142

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1143

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1144

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1145

C₂H₄O⁺

ethylene oxide cation

1146

CH₂CHOH

ethenol

¹A^'

C_s

1147

CH₃CHO

Acetaldehyde

¹A^'

C_s

1148

CH₃CHO⁺

acetaldehyde cation

1149

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1150

C₂H₄S

Thiirane

¹A₁

C_2v

1151

CH₂CHSH

Ethenethiol

1152

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1153

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1154

NH₂CHOH⁺

Formamide, O-protonated

1155

CH₂(OH)₂

methanediol

¹A

C₂

1156

CH₃OOH

Methyl peroxide

¹A

C₁

1157

CH₃SSH

Hydrogen methyl disulfide

1158

HSCH₂SH

Methanedithiol

1159

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1160

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1161

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1162

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1163

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1164

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1165

CH₃OCH₂

methoxymethyl radical

²A

C₁

1166

NH₂CH₂OH

aminomethanol

1167

CH₃CH₂OH

Ethanol

¹A^'

C_s

1168

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1169

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1170

CH₃CH₂SH

ethanethiol

¹A

C₁

1171

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1172

CH₃SCH₃⁺

dimethyl sulfide cation

1173

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1174

CuF₂

Copper difluoride

²Π_g

D_∞h

1175

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1176

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1177

ClCN

chlorocyanogen

¹Σ

C_∞v

1178

BrCN

Cyanogen bromide

¹Σ

C_∞v

1179

FBO

Boron monofluoride monoxide

1180

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1181

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1182

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1183

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1184

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1185

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1186

BeBr₂

Beryllium bromide

1187

CaBr₂

Calcium dibromide

1188

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1189

FCO

Carbonyl fluoride

²A^'

C_s

1190

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1191

ClCO

carbonyl monochloride

²A^'

C_s

1192

BF₂

Boron difluoride radical

²A₁

C_2v

1193

FNO

Nitrosyl fluoride

¹A^'

C_s

1194

ClNO

Nitrosyl chloride

¹A^'

C_s

1195

FNS

Thionitrosyl fluoride

¹A^'

C_s

1196

FSN

Thiazyl fluoride

¹A^'

C_s

1197

OPCl

Phosphorus oxychloride

1198

BrNO

Nitrosyl bromide

¹A^'

C_s

1199

CF₂

Difluoromethylene

¹A₁

D_∞h

1200

CF₂

Difluoromethylene

³B₁

C_2v

1201

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1202

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1203

CFCl

chlorofluoromethylene

¹A^'

C_s

1204

SiF₂

Silicon difluoride

¹A₁

C_2v

1205

SiF₂

Silicon difluoride

³B₁

C_2v

1206

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1207

CCl₂

dichloromethylene

¹A₁

C_2v

1208

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1209

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1210

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1211

GeF₂

Germanium difluoride

¹A₁

C_2v

1212

GeCl₂

Germanium dichloride

¹A₁

C_2v

1213

CBr₂

dibromomethylene

¹A₁

C_2v

1214

CBr₂

dibromomethylene

³B₁

C_2v

1215

FOO

Dioxygen monofluoride radical

²A^"

C_s

1216

FOO⁺

Fluorine dioxide cation

1217

ClOO

chloroperoxy radical

²A^"

C_s

1218

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1219

OClO

Chlorine dioxide

²B₁

D_∞h

1220

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1221

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1222

ClSO

Sulfur chloride oxide

²A^"

C_s

1223

ClS₂

Sulfur chloride

²A^"

C_s

1224

BrOO

Bromine dioxide

1225

OBrO

Bromine dioxide radical

²B₁

C_2v

1226

NF₂

Difluoroamino radical

²B₁

C_2v

1227

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1228

PF₂

Phosphorus difluoride

1229

PF₂⁺

Phosphorus difluoride cation

1230

FClO

chlorosyl fluoride

¹A^'

C_s

1231

F₂O

Difluorine monoxide

¹A₁

C_2v

1232

ClOF

Chlorine hypofluorite

¹A^'

C_s

1233

SF₂

sulfur difluoride

¹A₁

C_2v

1234

SF₂^-

sulfur difluoride anion

²A^'

C_s

1235

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1236

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1237

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1238

SCl₂

Sulfur dichloride

¹A₁

C_2v

1239

SeF₂

Selenium difluoride

1240

BrOCl

Bromine hypochlorite

¹A^'

C_s

1241

SeCl₂

Selenium Dichloride

1242

SBr₂

Sulfur dibromide

1243

SeBr₂

Selenium dibromide

1244

BrOBr

Bromine oxide

¹A₁

C_2v

1245

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1246

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1247

Br₃^-

tribromide anion

1248

SFCl

Sulfur chloride fluoride

1249

HCCF

Fluoroacetylene

¹Σ

C_∞v

1250

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1251

HCCCl

Chloroacetylene

¹Σ

C_∞v

1252

HCCBr

bromoacetylene

¹Σ

C_∞v

1253

HFCO

formyl fluoride

¹A^'

C_s

1254

HFCO⁺

formyl fluoride cation

²A^'

C_s

1255

COHCl

Formyl chloride

¹A^'

C_s

1256

COHBr

Formyl bromide

¹A^'

C_s

1257

BHF₂

Difluoroborane

¹A₁

C_2v

1258

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1259

CHCl₂

dichloromethyl radical

²B₁

C_2v

1260

CHCl₂

dichloromethyl radical

²A^'

C_s

1261

CHF₂

difluoromethyl radical

²A

C_s

1262

CHF₂⁺

difluoromethyl cation

1263

CHFCl

Chlorofluoromethyl radical

1264

CHFCl⁺

Chlorofluoromethyl cation

1265

CHCl₂⁺

dichloromethyl cation

1266

CHBr₂

dibromomethyl radical

1267

HOClO

Chlorous acid

¹A

C₁

1268

NHF₂

difluoramine

1269

NHCl₂

dichloroamine

1270

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1271

CH₂FCl

fluorochloromethane

¹A^'

C_s

1272

SiH₂F₂

difluorosilane

1273

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1274

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1275

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1276

CH₂FI

fluoroiodomethane

1277

CH₂Br₂

dibromomethane

¹A₁

C_2v

1278

CH₂I₂

Diiodomethane

1279

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1280

CH₃MgBr

Methyl Magnesium Bromide

1281

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1282

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1283

C₂H₃Br

vinyl bromide

¹A^'

C_s

1284

CH₂FOH

fluoromethanol

1285

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1286

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1287

CHClCH₃

1-chloroethyl radical

²A

C₁

1288

C₂H₅F

fluoroethane

¹A^'

C_s

1289

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1290

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1291

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1292

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1293

C₄

Carbon tetramer

³Σ_g

D_∞h

1294

C₄

Carbon tetramer

1295

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1296

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1297

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1298

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1299

C₄H₄

cyclobutadiene

¹A_g

D_2h

1300

C₄H₄

Tetrahedrane

1301

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1302

C₄H₆

1-Methylcyclopropene

¹A

C₁

1303

C₄H₆

Cyclobutene

¹A₁

C_2v

1304

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1305

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1306

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1307

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1308

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1309

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1310

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1311

C₄H₈

methylcyclopropane

¹A^'

C_s

1312

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1313

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1314

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1315

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1316

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1317

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1318

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1319

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1320

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1321

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1322

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1323

Li₃N

trilithium nitride

¹A^'

D_3h

1324

Li₃N

trilithium nitride

¹A₁

C_3v

1325

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1326

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1327

P₄

Phosphorus tetramer

¹A₁

T_d

1328

As₄

Arsenic tetramer

¹A₁

T_d

1329

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1330

H₂CNCN

cyanamide, methylene

1331

HNCCNH

Ethenediimine

1332

C₃H₃N

acrylonitrile

¹A^'

C_s

1333

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1334

CH₃N₃

methyl azide

¹A^'

C_s

1335

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1336

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1337

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1338

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1339

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1340

CH₅N₃

Guanidine

¹A

C₁

1341

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1342

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1343

H₂NCHCHNH₂

diaminoethylene

1344

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1345

CH₆N₃⁺

guanidinium

¹A₁

D₃

1346

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1347

CH₇N₃

triaminomethane

1348

C₄H₈

cyclobutane

¹A₁

D_2d

1349

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1350

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1351

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1352

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1353

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1354

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1355

N(SiH₃)₃

trisilylamine

1356

(CH₃)₃NH⁺

protonated trimethyl amine

1357

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1358

Na₂O₂

disodium dioxide

1359

K₂O₂

dipotassium dioxide

1360

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1361

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1362

ONNO

NO dimer

¹A_g

trans C2H

1363

ONNO

NO dimer

¹A₁

cis C2V

1364

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1365

CO₃^--

carbonate

¹A₁^'

D_3h

1366

CS₃^--

Carbonotrithioate

1367

NO₃

Nitrogen trioxide

²B₂

one long, two short

1368

NO₃^-

nitrate anion

¹A₁^'

D_3h

1369

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1370

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1371

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1372

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1373

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1374

SO₃^--

Sulfate dianion

1375

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1376

SeO₃

selenium trioxide

¹A₁^'

D_3h

1377

S₄

Sulfur tetramer

1378

S₄

Sulfur tetramer

1379

S₄

Sulfur tetramer

1380

HCO₃^-

bicarbonate anion

1381

HNO₃

Nitric acid

¹A^'

C_s

1382

HSO₃

Hydroxysulfonyl radical

²A

C₁

1383

NH₂NO₂

nitramide

¹A^'

C_s

1384

C₃H₂O

Propadienal

1385

C₃H₂O

Propadienal

1386

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1387

H₂CO₃

Carbonic acid

¹A₁

C_2v

1388

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1389

H₂SO₃

Sulfurous acid

¹A^'

C_s

1390

CH₃NCO

methylisocyante

1391

HOCH₂CN

cyanomethanol

1392

CH₃COO^-

acetate anion

¹A^'

eclipsed

1393

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1394

CH₃ONO

Methyl nitrite

¹A^'

C₁

1395

NH₂COOH

Carbamic acid

¹A^'

C_s

1396

NH₂COOH

Carbamic acid

¹A

C₁

1397

H₃BO₃

Boric acid

¹A^'

C_3h

1398

H₃AlO₃

Aluminum hydroxide

1399

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1400

C₃H₄O

allenol

¹A^'

C_s

1401

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1402

CH₂CHCHO

Acrolein

¹A^'

C_s

1403

CH₂CHCHO

Acrolein

1404

NH₂CONH₂

Urea

¹A

C₂

1405

NH₂CONH₂

Urea

¹A^'

C_s

1406

NH₂CONH₂

Urea

¹A₁

C_2v

1407

NH₂CSNH₂

Thiourea

¹A

C₂

1408

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1409

CH₃COOH

Acetic acid

¹A^'

C_s

1410

CH₃OCHO

methyl formate

¹A^'

C_s

1411

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1412

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1413

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1414

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1415

CH₂C(OH)NH₂

1-amino vinyl alchohol

1416

CH₃C(OH)=NH

Ethaninidic acid

1417

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1418

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1419

CH₃CONH₂

Acetamide

¹A^'

C₁

1420

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1421

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1422

CH₃CSNH₂

Ethanethioamide

1423

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1424

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1425

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1426

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1427

C₃H₅OH

Cyclopropanol

¹A

C₁

1428

C₃H₆O

2-Propen-1-ol

¹A

C₁

1429

C₃H₆O

Acetone enol

¹A^'

C_s

1430

C₃H₆O

Oxetane

¹A₁

C_2v

1431

C₃H₆O

Oxetane

¹A^'

C_s

1432

C₃H₆O

Propylene oxide

¹A

C₁

1433

CH₃CH₂CHO

Propanal

¹A^'

C_s

1434

CH₃COCH₃

Acetone

¹A₁

C_2v

1435

CH₃COCH₃^-

acetone anion

²A^'

C_s

1436

C₃H₆S

Thietane

¹A^'

C_s

1437

C₃H₆S

Thiirane, methyl-

¹A

C₁

1438

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1439

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1440

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1441

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1442

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1443

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1444

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1445

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1446

C₃H₇OH

1-Propanol

¹A^'

C_s

1447

C₃H₇OH

1-Propanol

1448

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1449

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1450

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1451

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1452

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1453

Li₂F₂

Lithium fluoride dimer

1454

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1455

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1456

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1457

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1458

FNO₂

Nitryl fluoride

¹A₁

C_2v

1459

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1460

ClNO₂

Nitryl chloride

¹A₁

C_2v

1461

ClONO

chlorine nitrite

¹A^'

CS cis

1462

BrONO

Bromine nitrite

¹A^'

CS trans

1463

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1464

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1465

CF₂O

Carbonic difluoride

¹A₁

C_2v

1466

CF₂O⁺

Carbonic difluoride cation

1467

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1468

CCl₂O

Phosgene

¹A₁

C_2v

1469

Cl₂CS

Thiophosgene

¹A₁

C_2v

1470

COBr₂

Carbonic dibromide

¹A₁

C_2v

1471

BF₃

Borane, trifluoro-

¹A^'

D_3h

1472

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1473

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1474

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1475

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1476

BF₃⁺

boron trifluoride cation

1477

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1478

BClF₂

Chlorodifluoroborane

1479

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1480

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1481

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1482

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1483

BCl₃⁺

Boron Trichloride cation

1484

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1485

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1486

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1487

BBr₃

Boron tribromide

¹A₁^'

D_3h

1488

ClO₃^-

chlorate anion

¹A₁

C_3v

1489

CF₃

Trifluoromethyl radical

²A₁

C_3v

1490

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1491

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1492

CF₂Cl

difluorochloromethyl radical

1493

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1494

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1495

CFCl₂

dichlorofluoromethyl radical

1496

CCl₃

Trichloromethyl radical

²A₁

C₃

1497

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1498

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1499

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1500

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1501

CBr₃

tribromomethyl radical

1502

FOOF

Perfluoroperoxide

¹A

C₂

1503

ClO₂F

Chloryl fluoride

¹A^'

C_s

1504

F₂SO

Thionyl Fluoride

¹A^'

C_s

1505

ClOOCl

Dichlorine dioxide

¹A

C₂

1506

FSSF

Difluorodisulfane

¹A

C₂

1507

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1508

SOCl₂

thionyl chloride

¹A^'

C_s

1509

SSCl₂

Thiothionyl chloride

1510

SeOCl₂

selenium oxychloride

¹A^'

C_s

1511

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1512

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1513

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1514

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1515

NCl₃

nitrogen trichloride

¹A₁

C_3v

1516

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1517

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1518

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1519

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1520

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1521

ClSSCl

Disulfur dichloride

¹A

C₂

1522

SF₃

Sulfur trifluoride

²A^'

C_s

1523

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1524

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1525

BrF₃

Bromine trifluoride

¹A₁

C_2v

1526

HClO₃

Chloric Acid

¹A^'

C_s

1527

HClO₃

Chloric Acid

¹A

C₁

1528

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1529

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1530

SiHF₃

trifluorosilane

1531

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1532

CDCl₃

trichloromethane-d

¹A₁

C_3v

1533

CHCl₃

Chloroform

¹A₁

C_3v

1534

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1535

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1536

CHFClBr

fluorochlorobromomethane

¹A

C₁

1537

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1538

CHF₂I

difluoroiodomethane

1539

CHBr₂F

dibromofluoromethane

1540

CHFClI

fluorochloroiodomethane

1541

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1542

CHBr₃

bromoform

¹A₁

C_3v

1543

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1544

AsF₃H⁺

Arsenic trifluoride, protonated

1545

C₂H₂F₂

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

¹A_g

C_2h

1546

C₂H₂F₂

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

¹A₁

C_2v

1547

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1548

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1549

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1550

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1551

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1552

CHClCHCl

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

¹A_g

C_2h

1553

CHClCHCl

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

¹A₁

C_2v

1554

CHBrCHBr

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

1555

CHBrCHBr

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

1556

CH₃COF

Acetyl fluoride

¹A^'

NULL

1557

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1558

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1559

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1560

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1561

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1562

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1563

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1564

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1565

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1566

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1567

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1568

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1569

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1570

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1571

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1572

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1573

CH₂CHCH₂F

Allyl Fluoride

1574

CH₂CHCH₂F

Allyl Fluoride

1575

CH₃CHCHF

trans-1-Fluoro-1-propene

1576

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1577

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1578

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1579

CH₂FCH₂OH

2-fluoroethanol

1580

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1581

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1582

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1583

CH₂FCH₂CH₃

1-Fluoropropane

1584

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1585

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1586

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1587

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1588

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1589

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1590

B₅H₉

pentaborane9

1591

C₅H₄

pentatetraene

1592

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1593

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1594

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1595

C₅H₆

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

¹A^'

C_s

1596

C₅H₆

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

¹A^'

C_s

1597

C₅H₆

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

¹A^'

C_s

1598

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1599

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1600

C₅H₆

Propellane

¹A₁

D_3h

1601

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1602

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1603

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1604

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1605

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1606

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1607

C₅H₈

1,4-Pentadiene

¹A

C₂

1608

C₅H₈

1-pentyne

¹A^'

C_s

1609

C₅H₈

2,3-Pentadiene

¹A

C₁

1610

C₅H₈

Bicyclo[1.1.1]pentane

1611

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1612

C₅H₈

Cyclopentene

¹A^'

C_s

1613

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1614

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1615

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1616

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1617

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1618

C₅H₁₀

Cyclopentane

¹A

C₁

1619

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1620

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1621

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1622

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1623

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1624

C₅H₁₂

Pentane

¹A₁

C_2v

1625

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1626

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1627

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1628

C₃H₂N₂

Malononitrile

¹A₁

C_s

1629

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1630

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1631

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1632

C₄H₄N

pyrrolide radical

²A₂

C_2v

1633

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1634

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1635

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1636

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1637

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1638

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1639

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1640

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1641

C₄H₅N

Pyrrole

¹A₁

C_2v

1642

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1643

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1644

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1645

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1646

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1647

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1648

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1649

C₅H₈

Spiropentane

¹A₁

D_2d

1650

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1651

C₄H₉N

Pyrrolidine

¹A^'

C_s

1652

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1653

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1654

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1655

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1656

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1657

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1658

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1659

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1660

B₂O₃

diboron trioxide

1661

B₂O₃

diboron trioxide

1662

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1663

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1664

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1665

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1666

PO₄^---

phosphate

¹A₁

T_d

1667

SO₄^--

sulfate

¹A₁

T_d

1668

HOONO₂

peroxy nitric acid

¹A

C₁

1669

HSO₄^-

bisulfate anion

¹A^'

C_s

1670

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1671

CHOCOOH

oxo acetic acid

¹A^'

C_s

1672

CHOOCHO

diformyl ether

1673

H₂SO₄

Sulfuric acid

¹A

C₁

1674

H₂SeO₄

Selenic acid

¹A

C₂

1675

C₃H₃NO

Isoxazole

¹A^'

C_s

1676

C₃H₃NO

Oxazole

¹A^'

C_s

1677

C₃H₃NS

Thiazole

1678

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1679

H₃PO₄

Phosphoric Acid

¹A

C₃

1680

C₄H₄O

Furan

¹A₁

C₂

1681

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1682

C₄H₄S

Thiophene

¹A₁

C_2v

1683

C₄H₄Se

selenophene

1684

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1685

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1686

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1687

HOCHCCHOH

allenediol

¹A

C₂

1688

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1689

C₂H₄O₃

trioxolane124

¹A

C₂

1690

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1691

CH₂CHCONH₂

Acrylamide

¹A

C_s

1692

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1693

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1694

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1695

H₂NCH₂COOH

Glycine

¹A^'

C_s

1696

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1697

C₄H₆O

cis-2-butenal

¹A

C_s

1698

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1699

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1700

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1701

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1702

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1703

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1704

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1705

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1706

CH₂CHSCHCH₂

Divinyl sulfide

1707

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1708

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1709

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1710

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1711

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1712

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1713

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1714

C₃H₇NO

dimethylformamide

¹A^'

C_s

1715

C₃H₇NO

Propanamide

¹A^'

C₁

1716

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1717

C₄H₈O

Cyclobutanol

¹A^'

C₁

1718

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1719

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1720

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1721

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1722

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1723

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1724

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1725

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1726

C₃H₈O₂

Propylene glycol

¹A

C₁

1727

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1728

C₄H₁₀O

1-Butanol

¹A^'

C_s

1729

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1730

C₄H₁₀O

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

¹A

C₁

1731

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1732

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1733

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1734

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1735

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1736

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1737

C₄H₉SH

1-Butanethiol

1738

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1739

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1740

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1741

FNO₃

Fluorine nitrate

¹A^'

C_s

1742

ClONO₂

Chlorine nitrate

¹A^'

C_s

1743

BrONO₂

Bromine nitrate

¹A^'

C_s

1744

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1745

ClO₄^-

perchlorate anion

¹A₁

T_d

1746

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1747

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1748

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1749

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1750

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1751

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1752

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1753

CF₄

Carbon tetrafluoride

¹A₁

T_d

1754

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1755

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1756

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1757

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1758

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1759

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1760

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1761

CCl₄

Carbon tetrachloride

¹A₁

T_d

1762

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1763

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1764

CBrCl₂F

bromodichlorofluoromethane

1765

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1766

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1767

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1768

CBr₂ClF

dibromochlorofluoromethane

1769

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1770

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1771

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1772

CBr₄

Carbon tetrabromide

¹A₁

T_d

1773

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1774

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1775

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1776

SeF₄

Selenium tetrafluoride

1777

SCl₄

Sulfur tetrachloride

1778

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1779

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1780

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1781

HClO₄

perchloric acid

¹A

C_s

1782

HSO₃F

Fluorosulfonic acid

¹A

C₁

1783

CF₃OH

trifluoromethanol

¹A^'

C_s

1784

CH₂ClCCCl

1,3-dichloropropyne

1785

CHCl₂CCH

3,3-dichloropropyne

1786

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1787

CHCl₂CHO

dichloroacetaldehyde

1788

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1789

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1790

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1791

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1792

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1793

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1794

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1795

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1796

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1797

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1798

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1799

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1800

CH₂FCH₂CH₂F

1,3-difluoropropane

1801

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1802

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1803

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1804

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1805

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1806

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1807

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1808

CH₃CClCHCH₃

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

¹A^'

C_s

1809

CH₃CClCHCH₃

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

¹A^'

C_s

1810

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1811

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1812

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1813

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1814

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1815

C₂H₂N₂O

Furazan

1816

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1817

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1818

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1819

C₆H₄

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

¹A_g

C_s

1820

C₆H₄

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

¹A₁

C_2v

1821

C₆H₄

Benzyne

¹A₁

C_2v

1822

C₆H₅

phenyl

²A₁

C_2v

1823

C₆H₅^-

phenyl anion

¹A₁

C_2v

1824

C₆H₆

Prismane

1825

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1826

C₆H₆

Benzene

¹A_1g

D_6h

1827

C₆H₆

Benzvalene

¹A₁

C_2v

1828

C₆H₆

Dewar Benzene

1829

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1830

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1831

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1832

C₆H₈

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

¹A_g

C_s

1833

C₆H₈

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

¹A^'

C_2h

1834

C₆H₈

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

¹A₁

C_2v

1835

C₆H₈

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

¹A₁

C_2v

1836

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1837

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1838

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1839

C₆H₈

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

¹A_g

D_2h

1840

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1841

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1842

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1843

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1844

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1845

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1846

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1847

C₆H₁₀

1-Hexyne

¹A^'

C_s

1848

C₆H₁₀

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

¹A_g

C_2h

1849

C₆H₁₀

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

¹A^'

C_s

1850

C₆H₁₀

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

¹A^'

C_s

1851

C₆H₁₀

2-Hexyne

¹A^'

C₁

1852

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1853

C₆H₁₀

cyclohexene

¹A

C₂

1854

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1855

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1856

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1857

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1858

C₆H₁₂

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

¹A^'

C_s

1859

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1860

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1861

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1862

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1863

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1864

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1865

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1866

C₆H₁₂

Cyclohexane

¹A

twist boat

1867

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1868

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1869

C₆H₁₂

hex-1-ene

¹A^'

C_s

1870

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1871

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1872

C₆H₁₄

Hexane

¹A_g

C_2h

1873

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1874

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1875

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1876

N₃P₃

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

1877

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1878

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1879

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1880

CH₃N₅

5-Aminotetrazole

¹A

C₁

1881

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1882

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1883

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1884

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1885

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1886

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1887

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1888

C₅H₅N

Pyridine

¹A₁

C_2v

1889

B₃N₃H₆

borazine

¹A₁^'

D_3h

1890

C₆H₆

Fulvene

¹A₁

C_2v

1891

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1892

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1893

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1894

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1895

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1896

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1897

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1898

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1899

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1900

C₅H₉N

Pentanenitrile

¹A^'

C_s

1901

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1902

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1903

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1904

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1905

C₅H₁₁N

Piperidine

¹A^'

NH axial

1906

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1907

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1908

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1909

C₂O₄^--

oxalate anion

¹A₁

D_2d

1910

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1911

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1912

C₃H₂O₃

vinylene carbonate

1913

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1914

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1915

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1916

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1917

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1918

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1919

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1920

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1921

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1922

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1923

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1924

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1925

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1926

C₄H₅NS

4-Methylthiazole

¹A

C₁

1927

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1928

C₅H₆O

2H-Pyran

1929

C₅H₆O

2-methylfuran

¹A^'

C_s

1930

C₅H₆O

3-Methylfuran

¹A^'

C_s

1931

C₅H₆O

Pentadienal

1932

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1933

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1934

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1935

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1936

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1937

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1938

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1939

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1940

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1941

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1942

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1943

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1944

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1945

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1946

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1947

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1948

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1949

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1950

C₄H₇NO

Methacrylamide

¹A

C₁

1951

C₄H₇NO

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

¹A^'

C₁

1952

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1953

C₃H₇ONO

Propyl nitrite

¹A

C₁

1954

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1955

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1956

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1957

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1958

NH₂COOC₂H₅

Urethane

¹A

C₁

1959

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1960

C₅H₈O

Cyclopentanone

¹A

C₂

1961

C₅H₈O

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

¹A

C₁

1962

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1963

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1964

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1965

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1966

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1967

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1968

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1969

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1970

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1971

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1972

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1973

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1974

C₄H₉NO

Butanamide

¹A

C₁

1975

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1976

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1977

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1978

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1979

C₅H₁₀O

2-Pentanone

¹A

C₁

1980

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1981

C₅H₁₀O

Cyclopentanol

¹A

C₁

1982

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1983

C₅H₁₀O

Pentanal

¹A^'

C₁

1984

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1985

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1986

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1987

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1988

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1989

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1990

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1991

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1992

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1993

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1994

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1995

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1996

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1997

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1998

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1999

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2000

C₅H₁₂O

2-Pentanol

¹A

C₁

2001

C₅H₁₂O

3-Pentanol

¹A

C₁

2002

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2003

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2004

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2005

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2006

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2007

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2008

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2009

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2010

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2011

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2012

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2013

C₅H₁₂S

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

¹A^'

C₁

2014

C₄F₂

difluorobutadiyne

2015

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2016

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2017

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2018

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2019

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2020

C₂ClF₃

Ethene, chlorotrifluoro-

2021

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2022

CFClCClF

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

¹A_G

C_2h

2023

CFClCFCl

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

¹A₁

C_2v

2024

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2025

C₂Br₄

tetrabromoethene

2026

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2027

SiF₅^-

silicon pentafluoride anion

2028

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2029

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2030

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2031

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2032

SF₅

Sulfur pentafluoride

²A₁

C_4v

2033

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2034

BrF₅

bromine pentafluoride

¹A₁

C_4v

2035

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2036

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2037

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2038

CHFClCHClF

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

¹A_G

C_i

2039

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2040

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2041

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2042

CHFClCHFCl

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

¹A

C₂

2043

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2044

CHCl₂CHCl₂

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

2045

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2046

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2047

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2048

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2049

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2050

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2051

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2052

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2053

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2054

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2055

C₄H₈Cl₂

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

¹A_g

C_i

2056

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2057

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2058

C₄H₈O₂

Butanoic acid

¹A

C₁

2059

C₆H₅CH₂

benzyl radical

²B₁

C_s

2060

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2061

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2062

C₆H₅CH₃

toluene

¹A^'

C_s

2063

C₇H₈

Norbornadiene

¹A₁

C_2v

2064

C₇H₁₂

Norbornane

¹A₁

C_2v

2065

C₇H₁₄

cycloheptane

¹A

C₂

2066

C₇H₁₆

2-methylhexane

¹A

C₁

2067

C₇H₁₆

heptane

¹A₁

C_2v

2068

CH(CN)₃

tricyanomethane

2069

HN=C=C(CN)₂

Dicyanoketenimine

2070

C₆H₅NH₂

aniline

¹A^'

C_s

2071

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2072

C₆H₁₃N

cyclohexanamine

¹A

C₁

2073

C₆H₁₅N

triethylamine

¹A

C₃

2074

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2075

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2076

C₅H₄O₂

furfural

¹A^'

OCCO cis

2077

C₅H₄O₂

furfural

¹A^'

OCCO trans

2078

C₆H₅OH

phenol

¹A^'

C_s

2079

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2080

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2081

C₅H₈O₂

Acetylacetone

¹A

C₂

2082

C₇H₁₀

Norbornene

2083

C₆H₁₂O

Oxepane

2084

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2085

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2086

F₂CCCF₂

tetrafluoroallene

2087

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2088

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2089

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2090

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2091

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2092

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2093

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2094

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2095

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2096

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2097

C₆H₅Br

bromobenzene

¹A₁

C_2v

2098

C₈H₆

Calicene

¹A₁

C_2v

2099

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2100

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2101

C₈H₆

Pentalene

¹A_g

C_2h

2102

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2103

C₈H₈

cubane

¹A_1G

O_h

2104

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2105

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2106

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2107

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2108

C₈H₁₆

cyclooctane

¹A₁

D_4d

2109

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2110

C₈H₁₈

Octane

¹A_G

C_2h

2111

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2112

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2113

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2114

S₄N₄

Tetrasulfur tetranitride

2115

S₈

Octasulfur

¹A₁

D_4d

2116

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2117

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2118

C₆H₅OCH₃

Anisole

¹A^'

C_s

2119

C₅H₉NO₂

Proline

¹A

C₁

2120

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2121

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2122

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2123

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2124

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2125

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2126

CF₂ClCF₂Cl

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

¹A_g

C_2h

2127

CF₂ClCFCl₂

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

¹A

C₁

2128

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2129

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2130

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2131

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2132

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2133

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2134

C₆H₄Cl₂

1,4-dichlorobenzene

2135

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2136

C₉H₈

Indene

¹A^'

C_s

2137

C₉H₈

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

¹A₁

D_2d

2138

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2139

C₉H₂₀

Nonane

¹A₁

C_2v

2140

C(CN)₄

tetracyanomethane

¹A₁

T_d

2141

C₅H₄N₄

purine

¹A

C_s

2142

C₈H₇N

Indole

¹A^'

C_s

2143

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2144

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2145

C₆H₅COOH

benzoic acid

¹A^'

C_s

2146

CH₃COC₆H₅

acetophenone

¹A

C₁

2147

C₃Cl₃N₃

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

¹A₁^'

D_3h

2148

C₃F₆

hexafluoropropene

2149

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2150

C₈H₁₈O

1-Octanol

2151

C₁₀H₈

Azulene

¹A₁

C_2v

2152

C₁₀H₈

naphthalene

¹A_g

D_2h

2153

C₁₀H₈

naphthalene

2154

C₁₀H₁₀

bullvalene

2155

C₁₀H₁₆

adamantane

¹A₁

T_d

2156

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2157

C₁₀H₂₂

Decane

¹A_G

C_2h

2158

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2159

C₄F₆

perfluorobutadiene

¹A

C₂

2160

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2161

C₃F₈

perfluoropropane

¹A₁

C_2v

2162

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2163

C₁₂H₈

biphenylene

¹A_g

D_2h

2164

C₁₂H₁₀

biphenyl

¹A

D₂

2165

C₁₂H₁₀

Heptalene

¹A

C₂

2166

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2167

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2168

S₂F₁₀

disulphur decafluoride

2169

C₁₃H₁₀

Fluorene

2170

C₁₄H₁₄

Bibenzyl

¹A

C₂

2171

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2172

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2173

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2174

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2175

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2176

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SnH₄	Stannane	snh4
11	Sb	Antimony atom	sb
12	SbH	Antimony monohydride	sbh
13	SbH₃	Stibine	sbh3
14	Cr	Chromium atom	cr
15	Te	Tellurium atom	te
16	Te⁺	Tellurium atom cation	te+
17	TeH	Telluryl radical	teh
18	H₂Te	Hydrogen Telluride	h2te
19	Mn	Manganese atom	mn
20	I	Iodine atom	iodine
21	I^-	Iodine atom anion	iodine-
22	I⁺	Iodine atom cation	iodine+
23	HI⁺	Hydrogen iodide cation	hi+
24	H₂I⁺	Iodonium	h2i+
25	Fe	Iron atom	fe
26	Xe	Xenon atom	xe
27	XeH⁺	Xenon, protonated	xeh+
28	Co	Cobalt atom	cobalt
29	Ni	Nickel atom	ni
30	TiN	Titanium mononitride	tin
31	SbN	Antimony nitride	sbn
32	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
33	TeO	Tellurium monoxide	teo
34	Te₂	Tellurium diatomic	te2
35	H₂ONH₃	Water Ammonia Dimer	h2onh3
36	LiI	Lithium Iodide	lii
37	NaI	Sodium Iodide	nai
38	KI	Potassium Iodide	ki
39	ZnF^-	Zinc monofluoride anion	znf-
40	ZnF⁺	Zinc monofluoride cation	znf+
41	AlI	Aluminum monoiodide	ali
42	SbF	Antimony monofluoride	sbf
43	SbCl	Antimony monochloride	sbcl
44	IO	Iodine monoxide	io
45	ClF^-	clorine monofluoride anion	clf-
46	IF	Iodine monofluoride	if
47	ICl	Iodine monochloride	icl
48	IBr	Iodine monobromide	ibr
49	I₂	Iodine diatomic	i2
50	I₂⁺	Iodine diatomic cation	i2+
51	HOI	Hypoiodous acid	hoi
52	FHF	Hydrogen difluoride	fhf
53	H₂F₂	Hydrogen fluoride dimer	h2f2
54	SiH₃I	Silyl Iodide	sih3i
55	CuCN	Copper cyanide	cucn
56	HCNN	diazomethyl radical	hcnn
57	NH₂BHNH₂	diaminoborane	nh2bhnh2
58	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
59	SCTe	Carbon sulfide Telluride	scte
60	TeO₂	Tellurium Dioxide	teo2
61	CS₂H⁺	Carbon disulfide, protonated	cs2h+
62	HNNO	nitrosoazane	hnno
63	CH₃CO^-	Acetyl anion	ch3co-
64	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
65	H₂OH₂CO	water formaldehyde dimer	h2oh2co
66	CH₃OHH₂O	methanol water dimer	ch3ohh2o
67	H₂OCH₃OH	water methanol dimer	h2och3oh
68	FCN	Cyanogen fluoride	fcn
69	ICN	Cyanogen iodide	icn
70	INO	Nitrosyl iodide	ino
71	I₃^-	triiodide	i3-
72	CH₂ClI	chloroiodomethane	ch2cli
73	CH₂BrI	bromoiodomethane	ch2bri
74	CH₂CHF⁺	fluoroethene cation	ch2chf+
75	C₂H₃I	Vinyl iodide	c2h3i
76	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
77	C₂H₅I	Ethyl iodide	c2h5i
78	XeF₂	Xenon difluoride	xef2
79	B(CH₃)₃	trimethylborane	bme3
80	SiH(CH₃)₃	trimethylsilane	trimsi
81	HCCCN	Cyanoacetylene	hcccn
82	C₃H₇N	Azetidine	azet
83	As(CH₃)₃	trimethyl arsine	tmas
84	Li₂O₂	dilithium dioxide	li2o2
85	TeO₃	Tellurium trioxide	teo3
86	C₂H₂CO	cyclopropenone	c2h2co
87	HCCCHO	2-propynal	hcccho
88	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
89	H₂CS₃	thiocarbonic acid	h2cs3
90	C₂H₃NO	Nitrosoethylene	c2h3no
91	C₃H₄O	2-Propyn-1-ol	c107197
92	C₃H₄O	Methylketene	c6004440
93	NH₂CONH₂⁺	Urea cation	urea+
94	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
95	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
96	HCOOHH₂O	Formic acid water dimer	hcoohh2o
97	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
98	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
99	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
100	Na₂F₂	Sodium Fluoride Dimer	na2f2
101	AlBr₃	Aluminum Bromide	albr3
102	ClO₃	Chlorine trioxide	clo3
103	BrO₃^-	Bromate anion	bro3-
104	NF₃⁺	Nitrogen trifluoride cation	nf3+
105	SbF₃	Antimony Trifluoride	sbf3
106	SbCl₃	Antimony Trichloride	sbcl3
107	AsBr₃	Arsenic tribromide	asbr3
108	NI₃	Nitrogen triiodide	ni3
109	PI₃	Phosphorus triiodide	pi3
110	IF₃	iodone trifluoride	if3
111	CHCl₂I	dichloroiodomethane	chcl2i
112	CHI₃	Iodoform	chi3
113	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
114	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
115	CH₂CFCH₃	2-fluoropropene	2fpro
116	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
117	C₅H₇	1,3-pentadienyl radical	pdyl
118	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
119	C₂H₃N₃	1H-1,2,4-Triazole	c288880
120	C₄H₅N	2H-pyrrole	pyrrole2
121	C₄H₅N	3H-pyrrole	pyrrole3
122	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
123	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
124	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
125	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
126	C₄H₄O⁺	Furan cation	furan+
127	C₃H₄O₂	propanedial	propanedial
128	C₃H₄O₂	propenalol	propenalol
129	C₄H₆O	Furan, 2,5-dihydro-	furan25h
130	C₄H₈O	Furan, tetrahydro-	thf
131	C₄H₁₀O⁺	1-Butanol cation	butanol1+
132	CCl₄⁺	Carbon tetrachloride cation	ccl4+
133	CF₃I	trifluoroiodomethane	cf3i
134	CCl₃I	trichloroiodomethane	ccl3i
135	CFClBrI	fluorochlorobromoiodomethane	cfclbri
136	CF₂I₂	difluorodiiodomethane	cf2i2
137	CCl₂I₂	dichlorodiiodomethane	ccl2i2
138	CBr₃I	tribromoiododmethane	cbr3i
139	GeBr₄	Germanium tetrabromide	gebr4
140	CI₄	tetraiodomethane	ci4
141	SiI₄	silicon tetraiodide	sii4
142	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
143	CHClCCHCl	1,3-dichloroallene	chclcchcl
144	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
145	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
146	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
147	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
148	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
149	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
150	C₄H₉F	1-fluorobutane	butaf1
151	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
152	XeF₄	Xenon tetrafluoride	xef4
153	C₆H₆	2,4-Hexadiyne	hexadiyne
154	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
155	C₆H₆⁺	Benzene cation	c6h6+
156	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
157	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
158	C₆H₁₂	(E)-hex-3-ene	e3hexene
159	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
160	C₆H₁₂	3-methylenepentane	c760214
161	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
162	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
163	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
164	C₅H₅N	E-2,4-pentadienenitrile	bdcn
165	Li₂CO₃	Lithium Carbonate	li2co3
166	C₄H₄O₂	2(5H)-Furanone	furanone
167	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
168	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
169	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
170	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
171	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
172	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
173	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
174	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
175	C₂FCl₃	fluorotrichloroethene	c2fcl3
176	SbCl₅	Antimony pentachloride	sbcl5
177	IF₅	pentafluoroiodine	if5
178	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
179	C₇H₈	cycloheptatriene	cht
180	C₇H₈	Quadricyclane	qucy
181	C₇H₁₆	3-methylhexane	hex3m
182	C₆H₇N	2-Methylpyridine	mp
183	N₂O₅	Dinitrogen pentoxide	n2o5
184	C₅H₅NO	2(1H)-Pyridinone	c72762006
185	C₅H₅NO	2(3H)-Pyridinone	c9000048
186	C₅H₅NO	2(5H)-Pyridinone	c9000037
187	C₅H₅NO	2-Pyridinol	c109104
188	C₅H₅NO	3(2H)-Pyridinone	c9000004
189	C₅H₅NO	3(4H)-Pyridinone	c9000026
190	C₅H₅NO	3(6H)-Pyridinone	c9000015
191	C₅H₅NO	3-Pyridinol	c109002
192	C₅H₅NO	4(1H)-Pryidinone	c9000060
193	C₅H₅NO	4(3H)-Pryidinone	c9000059
194	C₅H₅NO	4-Pyridinol	c626642
195	C₆H₆O	2,4-Cyclohexadienone	c24599573
196	C₆H₅SH	Benzenethiol	phsh
197	C₄H₈O₂S	Sulfolane	sulfolane
198	CH(C₂H₃)₃	trivinyl methane	tvm
199	C₆H₁₀O	cyclohexanone	chexo
200	C₆H₁₂O	hexanal	c6h12o
201	CF₃COCl	trifluoroacetyl chloride	cf3cocl
202	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
203	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
204	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
205	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
206	CH₃C₆H₄CH₃	meta-xylene	mxylene
207	CH₃C₆H₄CH₃	paraxylene	pxylene
208	C₄O₄^--	squarate dianion	c4o4--
209	C₄H₄N₂O₂	Uracil	uracil
210	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
211	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
212	IF₇	Iodine heptafluoride	if7
213	C₆H₄F₂	metadifluorobenzene	mdfb
214	Fe(CO)₅	Iron pentacarbonyl	ipc
215	Fe(C₅H₅)₂	ferrocene	fecp2
216	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
217	C₁₂H₈	Acenaphthylene	acenaph
218	C₁₄H₁₀	Anthracene	anth
219	C₁₄H₁₀	Phenanthrene	phenanthrene
220	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

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+

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

H₂ONH₃

Water Ammonia Dimer

h2onh3

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

ClF^-

clorine monofluoride anion

clf-

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

SiH₃I

Silyl Iodide

sih3i

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

SCTe

Carbon sulfide Telluride

scte

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

FCN

Cyanogen fluoride

fcn

ICN

Cyanogen iodide

icn

INO

Nitrosyl iodide

ino

I₃^-

triiodide

i3-

CH₂ClI

chloroiodomethane

ch2cli

CH₂BrI

bromoiodomethane

ch2bri

CH₂CHF⁺

fluoroethene cation

ch2chf+

C₂H₃I

Vinyl iodide

c2h3i

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

C₂H₅I

Ethyl iodide

c2h5i

XeF₂

Xenon difluoride

xef2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

HCCCN

Cyanoacetylene

hcccn

C₃H₇N

Azetidine

azet

As(CH₃)₃

trimethyl arsine

tmas

Li₂O₂

dilithium dioxide

li2o2

TeO₃

Tellurium trioxide

teo3

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

100

Na₂F₂

Sodium Fluoride Dimer

na2f2

101

AlBr₃

Aluminum Bromide

albr3

102

ClO₃

Chlorine trioxide

clo3

103

BrO₃^-

Bromate anion

bro3-

104

NF₃⁺

Nitrogen trifluoride cation

nf3+

105

SbF₃

Antimony Trifluoride

sbf3

106

SbCl₃

Antimony Trichloride

sbcl3

107

AsBr₃

Arsenic tribromide

asbr3

108

NI₃

Nitrogen triiodide

ni3

109

PI₃

Phosphorus triiodide

pi3

110

IF₃

iodone trifluoride

if3

111

CHCl₂I

dichloroiodomethane

chcl2i

112

CHI₃

Iodoform

chi3

113

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

114

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

115

CH₂CFCH₃

2-fluoropropene

2fpro

116

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

117

C₅H₇

1,3-pentadienyl radical

pdyl

118

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

119

C₂H₃N₃

1H-1,2,4-Triazole

c288880

120

C₄H₅N

2H-pyrrole

pyrrole2

121

C₄H₅N

3H-pyrrole

pyrrole3

122

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

123

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

124

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

125

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

126

C₄H₄O⁺

Furan cation

furan+

127

C₃H₄O₂

propanedial

128

C₃H₄O₂

propenalol

129

C₄H₆O

Furan, 2,5-dihydro-

furan25h

130

C₄H₈O

Furan, tetrahydro-

thf

131

C₄H₁₀O⁺

1-Butanol cation

butanol1+

132

CCl₄⁺

Carbon tetrachloride cation

ccl4+

133

CF₃I

trifluoroiodomethane

cf3i

134

CCl₃I

trichloroiodomethane

ccl3i

135

CFClBrI

fluorochlorobromoiodomethane

cfclbri

136

CF₂I₂

difluorodiiodomethane

cf2i2

137

CCl₂I₂

dichlorodiiodomethane

ccl2i2

138

CBr₃I

tribromoiododmethane

cbr3i

139

GeBr₄

Germanium tetrabromide

gebr4

140

CI₄

tetraiodomethane

ci4

141

SiI₄

silicon tetraiodide

sii4

142

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

143

CHClCCHCl

1,3-dichloroallene

chclcchcl

144

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

145

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

146

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

147

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

148

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

149

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

150

C₄H₉F

1-fluorobutane

butaf1

151

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

152

XeF₄

Xenon tetrafluoride

xef4

153

C₆H₆

2,4-Hexadiyne

hexadiyne

154

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

155

C₆H₆⁺

Benzene cation

c6h6+

156

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

157

C₆H₁₂

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

dmcb12t

158

C₆H₁₂

(E)-hex-3-ene

e3hexene

159

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

160

C₆H₁₂

3-methylenepentane

c760214

161

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

162

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

163

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

164

C₅H₅N

E-2,4-pentadienenitrile

bdcn

165

Li₂CO₃

Lithium Carbonate

li2co3

166

C₄H₄O₂

2(5H)-Furanone

furanone

167

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

168

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

169

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

170

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

171

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

172

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

173

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

174

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

175

C₂FCl₃

fluorotrichloroethene

c2fcl3

176

SbCl₅

Antimony pentachloride

sbcl5

177

IF₅

pentafluoroiodine

if5

178

C₄H₈Cl₂

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

c2211678

179

C₇H₈

cycloheptatriene

cht

180

C₇H₈

Quadricyclane

qucy

181

C₇H₁₆

3-methylhexane

hex3m

182

C₆H₇N

2-Methylpyridine

183

N₂O₅

Dinitrogen pentoxide

n2o5

184

C₅H₅NO

2(1H)-Pyridinone

c72762006

185

C₅H₅NO

2(3H)-Pyridinone

c9000048

186

C₅H₅NO

2(5H)-Pyridinone

c9000037

187

C₅H₅NO

2-Pyridinol

c109104

188

C₅H₅NO

3(2H)-Pyridinone

c9000004

189

C₅H₅NO

3(4H)-Pyridinone

c9000026

190

C₅H₅NO

3(6H)-Pyridinone

c9000015

191

C₅H₅NO

3-Pyridinol

c109002

192

C₅H₅NO

4(1H)-Pryidinone

c9000060

193

C₅H₅NO

4(3H)-Pryidinone

c9000059

194

C₅H₅NO

4-Pyridinol

c626642

195

C₆H₆O

2,4-Cyclohexadienone

c24599573

196

C₆H₅SH

Benzenethiol

phsh

197

C₄H₈O₂S

Sulfolane

sulfolane

198

CH(C₂H₃)₃

trivinyl methane

tvm

199

C₆H₁₀O

cyclohexanone

chexo

200

C₆H₁₂O

hexanal

c6h12o

201

CF₃COCl

trifluoroacetyl chloride

cf3cocl

202

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

203

CF₃CHCl₂

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

cf3chcl2

204

CHCl₂CClF₂

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

chcl2cclf2

205

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

206

CH₃C₆H₄CH₃

meta-xylene

mxylene

207

CH₃C₆H₄CH₃

paraxylene

pxylene

208

C₄O₄^--

squarate dianion

c4o4--

209

C₄H₄N₂O₂

Uracil

uracil

210

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

211

CF₃CCl₃

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

cf3ccl3

212

IF₇

Iodine heptafluoride

if7

213

C₆H₄F₂

metadifluorobenzene

mdfb

214

Fe(CO)₅

Iron pentacarbonyl

ipc

215

Fe(C₅H₅)₂

ferrocene

fecp2

216

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

217

C₁₂H₈

Acenaphthylene

acenaph

218

C₁₄H₁₀

Anthracene

anth

219

C₁₄H₁₀

Phenanthrene

phenanthrene

220

C₁₈H₁₂

Tetracene

tetracene

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