CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP2 /cc-pVDZ

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	LiH	Lithium Hydride	¹Σ	C_∞v
24	LiH^-	lithium hydride anion	²Σ	C_∞v
25	LiH⁺	lithium hydride cation	²Σ	C_∞v
26	NaH	sodium hydride	¹Σ	C_∞v
27	NaH^-	sodium hydride anion	²Σ	C_∞v
28	NaH⁺	sodium hydride cation	²Σ	C_∞v
29	Be	Beryllium atom	¹S	K_h
30	Be^-	Beryllium atom anion	²P	K_h
31	Be⁺	Beryllium atom cation	²S	K_h
32	Mg	Magnesium atom	¹S	K_h
33	Mg^-	Magnesium atom anion	²P	K_h
34	Mg⁺	Magnesium atom cation	²S	K_h
35	Ca	Calcium atom	¹S	K_h
36	BeH	beryllium monohydride	²Σ	C_∞v
37	BeH^-	berylium monohydride anion	¹Σ	C_∞v
38	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
39	MgH	magnesium monohydride	²Σ	C_∞v
40	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
41	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
42	CaH	Calcium monohydride	²Σ	C_∞v
43	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
44	TiH	Titanium monohydride	⁴Φ	C_∞v
45	ZnH⁺	Zinc, protonated
46	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
47	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
48	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
49	BeH₂⁺	Beryllium dihydride cation
50	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
51	B	Boron atom	²P	K_h
52	B	Boron atom	⁴P	K_h
53	B^-	Boron atom anion	³P	K_h
54	B⁺	Boron atom cation	¹S	K_h
55	Al	Aluminum atom	²P	K_h
56	Al^-	Aluminum atom anion	³P	K_h
57	Al⁺	Aluminum atom cation	¹S	K_h
58	Sc	Scandium atom	²D	K_h
59	Sc⁺	Scandium cation	³D	K_h
60	Ga	Gallium atom	²P
61	Ga^-	Gallium atom anion	³P	O_h
62	Ga⁺	Gallium atom cation	¹S
63	BH	Boron monohydride	¹Σ	C_∞v
64	BH	Boron monohydride	³Π	C_∞v
65	BH^-	boron monohydride anion	²Π	C_∞v
66	BH^-	boron monohydride anion	⁴Σ	C_∞v
67	BH⁺	boron monohydride cation	²Σ	C_∞v
68	AlH	aluminum monohydride	¹Σ	C_∞v
69	AlH^-	aluminum monohydride anion	²Π	C_∞v
70	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
71	ScH	Scandium monohydride	¹Σ	C_∞v
72	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
73	GaH	Gallium monohydride	¹Σ	C_∞v
74	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
75	BH₂	boron dihydride	²A₁	C_2v
76	BH₂^-	boron dihydride anion	³B₁	C_2v
77	BH₂^-	boron dihydride anion	¹A₁	C_2v
78	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
79	AlH₂	aluminum dihydride	²A₁	C_2v
80	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
81	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
82	BH₃	boron trihydride	¹A₁^'	D_3h
83	BH₃^-	boron trihydride anion	²A₂^"	D_3h
84	BH₃⁺	boron trihydride cation	²E^'	D_3h
85	BH₃⁺	boron trihydride cation	²B₂	C_2v
86	BH₃⁺	boron trihydride cation		C_2v
87	AlH₃	aluminum trihydride	¹A₁^'	D_3h
88	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
89	AlH₃^-	aluminum trihydride anion		C_3v
90	AlH₃⁺	aluminum trihydride cation	²E	D_3h
91	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
92	ScH₃	Scandium trihydride	¹A₁^'	D_3h
93	ScH₃	Scandium trihydride	¹A₁	C_3v
94	GaH₃	Gallium trihydride	¹A₁^'	D_3h
95	BH₄	borohydride	²B₂	C_2v
96	BH₄^-	borohydride anion	¹A₁	T_d
97	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
98	C	Carbon atom	³P₀	K_h
99	C	Carbon atom	³P₁	K_h
100	C^-	Carbon atom anion	⁴S	K_h
101	C^-	Carbon atom anion	²D	K_h
102	C⁺	Carbon atom cation	²P	K_h
103	Si	Silicon atom	³P	K_h
104	Si	Silicon atom	¹S	K_h
105	Si^-	Silicon atom anion	⁴S	K_h
106	Si⁺	Silicon atom cation	²P	K_h
107	Ge	Germanium atom	³P	K_h
108	Ge^-	Germanium anion	⁴S	K_h
109	Ge⁺	Germanium cation	²P	K_h
110	CH	Methylidyne	²Π_1/2	C_∞v
111	CH	Methylidyne	⁴Σ^-	C_∞v
112	CH^-	methylidyne anion	³Σ	C_∞v
113	CH⁺	Methylidyne cation	¹Σ	C_∞v
114	SiH	Silylidyne	²Π	C_∞v
115	SiH^-	silicon monohydride anion	³Σ	C_∞v
116	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
117	GeH	germylidene	²Π	C_∞v
118	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
119	CH₂	Methylene	³B₁	C_2v
120	CH₂	Methylene	³Σ_G	D_∞h
121	CH₂	Methylene	¹A₁	C_2v
122	CH₂^-	methylene anion	²B₁	C_2v
123	CH₂⁺	methylene cation	²A₁	C_2v
124	CH₂⁺	methylene cation	²Π	D_∞h
125	SiH₂	silicon dihydride	¹A₁	C_2v
126	SiH₂	silicon dihydride	³B₁	C_2v
127	SiH₂^-	silicon dihydride anion	²B₁	C_2v
128	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
129	GeH₂	germylene	¹A₁	C_2v
130	GeH₂^-	germylene anion	²B₁	C_2v
131	CH₃	Methyl radical	²A₁	D_3h
132	CH₃^-	methyl anion	¹A₁	C_3v
133	CH₃⁺	methyl cation	¹A₁^'	D_3h
134	SiH₃	Silyl radical	²A₁	C_3v
135	SiH₃^-	Silyl anion	¹A₁	C_3v
136	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
137	GeH₃	Germyl radical	²A₁	C_3v
138	GeH₃⁺	germyl cation	¹A₁^'	D_3h
139	CD₄	methane-d4	¹A₁	T_d
140	CH₂D₂	methane-d2	¹A₁	C_2v
141	CH₃D	methane-d	¹A₁	C_3v
142	CH₄	Methane	¹A₁	T_d
143	CH₄^-	Methane anion	²A₁	T_d
144	CH₄^-	Methane anion	²A₁	C_3v
145	CH₄⁺	Methane cation	²B₁	C_2v
146	CH₄⁺	Methane cation	²T₂	T_d
147	CH₄⁺	Methane cation	²B₂	D_2d
148	CHD₃	methane-d3	¹A₁	C_3v
149	SiH₂D₂	silane-d2
150	SiH₄	Silane	¹A₁	T_d
151	GeH₄	Germane	¹A₁	T_d
152	SiH₅⁺	Silane, protonated
153	N	Nitrogen atom	⁴S	K_h
154	N^-	Nitrogen atom anion	³S	K_h
155	N⁺	Nitrogen atom cation	³P	K_h
156	P	Phosphorus atom	⁴S	K_h
157	P^-	Phosphorus atom anion	³P	K_h
158	P⁺	Phosphorus atom cation	³P	K_h
159	V	Vanadium atom	⁴F	K_h
160	V⁺	Vanadium atom cation	⁵D	K_h
161	As	Arsenic atomic	⁴S	K_h
162	As^-	Arsenic anion	³P	K_h
163	As⁺	Arsenic cation	³P	K_h
164	NH	Imidogen	³Σ^-	C_∞v
165	NH	Imidogen	¹Σ⁺	C_∞v
166	NH^-	Imidogen anion	²Π	C_∞v
167	NH⁺	imidogen cation	²Π	C_∞v
168	PH	phosphorus monohydride	³Σ^-	C_∞v
169	PH	phosphorus monohydride	¹Δ	C_∞v
170	PH^-	phosphorus monohydride anion	²Π	C_∞v
171	PH⁺	phosphorus monohydride cation	²Π	C_∞v
172	AsH	Arsenic monohydride	³Σ	C_∞v
173	AsH	Arsenic monohydride	¹Σ	C_∞v
174	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
175	ND₂	Amidogen-d2	²B₁	C_2v
176	NH₂	Amino radical	²B₁	C_2v
177	NH₂^-	amino anion	¹A₁	C_2v
178	NH₂⁺	Amino cation	³B₁	C_2v
179	NH₂⁺	Amino cation	¹A₁	C_2v
180	PH₂	Phosphino radical	²B₁	C_2v
181	PH₂^-	Phosphino anion	¹A₁	C_2v
182	PH₂⁺	Phosphino cation	¹A₁	C_2v
183	AsH₂	Arsenic dihydride	²A₁	C_2v
184	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
185	ND₃	Ammonia-d3	¹A₁	C_3v
186	NH₃	Ammonia	¹A₁	C_3v
187	NH₃^-	Ammonia anion	²A₁	C_3v
188	NH₃⁺	ammonia cation	²A₂^"	D_3h
189	PH₃	Phosphine	¹A₁	C_3v
190	PH₃⁺	Phosphine cation	²A₁	C_3v
191	AsH₃	Arsine	¹A₁	C_3v
192	AsH₃⁺	Arsine cation	²A₁	C_3v
193	AsH₄⁺	Arsonium
194	NH₄	Ammonium radical
195	NH₄⁺	ammonium cation	¹A₁	T_d
196	PH₄	Phosphoranyl radical
197	PH₄⁺	phosphonium cation
198	O	Oxygen atom	³S	K_h
199	O^-	Oxygen atom anion	²P	K_h
200	O⁺	Oxygen atom cation	⁴S	K_h
201	S	Sulfur atom	³P	K_h
202	S	Sulfur atom
203	S^-	Sulfur atom anion	²P	K_h
204	S⁺	Sulfur atom cation	⁴S	K_h
205	Se	Selenium atom	³P	K_h
206	Se^-	Selenium atom anion	²P	K_h
207	Se⁺	Selenium atom cation	⁴S	K_h
208	DO	Hydroxyl-d	²Π	C_∞v
209	OH	Hydroxyl radical	²Π	C_∞v
210	OH^-	hydroxide anion	¹Σ	C_∞v
211	OH⁺	hydoxyl cation	³Σ	C_∞v
212	OH⁺	hydoxyl cation	¹Σ	C_∞v
213	DS	Mercapto-d	²Π	C_∞v
214	HS	Mercapto radical	²Π	C_∞v
215	HS^-	mercapto anion	¹Σ	C_∞v
216	HS⁺	sulfur monohydride cation	³Σ	C_∞v
217	CrH	Chromium hydride	⁶Σ	C_∞v
218	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
219	HSe	Selenium monohydride	²Π	C_∞v
220	HSe^-	selenium monohydride anion	¹Σ	C_∞v
221	HSe⁺	selenium monohydride cation	³Σ	C_∞v
222	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
223	D₂O	Deuterium oxide	¹A₁	C_2v
224	H₂O	Water	¹A₁	C_2v
225	H₂O^-	water anion	²A₁	C_2v
226	H₂O^-	water anion	²A^'	C_s
227	H₂O⁺	water cation	²B₁	C_2v
228	HDO	Water-d1	¹A₁	C_2v
229	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
230	H₂S	Hydrogen sulfide	¹A₁	C_2v
231	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
232	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
233	H₂Se	Hydrogen selenide	¹A₁	C_2v
234	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
235	H₃O⁺	hydronium cation	¹A₁	C_3v
236	H₃S⁺	Sulfonium cation	¹A₁	C_3v
237	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
238	F	Fluorine atom	²P	K_h
239	F^-	Fluorine atom anion	¹S	K_h
240	F⁺	Fluorine atom cation	³S	K_h
241	F⁺	Fluorine atom cation	¹D	K_h
242	Cl	Chlorine atom	²P	K_h
243	Cl^-	Chlorine atom anion	¹S	K_h
244	Cl⁺	Chlorine atom cation	³P	K_h
245	Cl⁺	Chlorine atom cation	¹D	K_h
246	Br	Bromine atom	²P	K_h
247	Br^-	Bromine atom anion	¹S	K_h
248	Br⁺	Bromine atom cation	³P	K_h
249	DF	Hydrofluoric acid-d	¹Σ	C_∞v
250	HF	Hydrogen fluoride	¹Σ	C_∞v
251	HF^-	hydrogen fluoride anion	²Σ	C_∞v
252	HF⁺	hydrogen fluoride cation	²Π	C_∞v
253	DCl	Hydrochloric acid-d	¹Σ	C_∞v
254	HCl	Hydrogen chloride	¹Σ	C_∞v
255	HCl^-	hydrogen chloride anion	²Σ	C_∞v
256	HCl⁺	hydrogen chloride cation	²Π	C_∞v
257	HBr	hydrogen bromide	¹Σ	C_∞v
258	HBr^-	hydrogen bromide anion	²Σ	C_∞v
259	HBr⁺	hydrogen bromide cation	²Π	C_∞v
260	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
261	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
262	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
263	Ne	Neon atom	¹S	K_h
264	Ne	Neon atom
265	Ne^-	Neon atom anion	²S	K_h
266	Ne⁺	Neon atom cation	²P	K_h
267	Ar	Argon atom	¹S	K_h
268	Ar^-	Argon atom anion	²S	K_h
269	Ar⁺	Argon atom cation	²P	K_h
270	Kr	Krypton atom	¹S	K_h
271	Kr⁺	Krypton cation	²P	K_h
272	HeLi⁺	Helium Lithium cation
273	NeH	neon hydrogen	²Σ	C_∞v
274	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
275	ArH⁺	Argon hydride cation	¹Σ	C_∞v
276	KrH⁺	Protonated Krypton	¹Σ	C_∞v
277	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
278	Li₂	Lithium diatomic	¹Σ_g	D_∞v
279	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
280	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
281	NaLi	lithium sodium	¹Σ	C_∞v
282	NaLi^-	lithium sodium anion	²Σ	C_∞v
283	NaLi⁺	lithium sodium cation	²Σ	C_∞v
284	Na₂	Sodium diatomic	¹Σ_g	D_∞h
285	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
286	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
287	LiBe	Lithium Beryllium	²Σ	C_∞v
288	LiMg	Lithium magnesium	²Σ	C_∞v
289	NaBe	Sodium Beryllium	²Σ	C_∞v
290	NaMg	Sodium Magnesium	²Σ	C_∞v
291	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
292	Be₂	Beryllium diatomic	³Π_g	D_∞h
293	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
294	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
295	BeMg	Beryllium Magnesium	¹Σ	C_∞v
296	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
297	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
298	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
299	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
300	LiB	Lithium boride	³Π	C_∞v
301	LiAl	Lithium Aluminum
302	NaAl	Sodium aluminum	¹Σ	C_∞v
303	BeB	Beryllium monoboride	²Π	C_∞v
304	B₂	Boron diatomic	³Σ_g	D_∞h
305	B₂	Boron diatomic	¹Σ_g	D_∞h
306	B₂	Boron diatomic	⁵Σ_u	D_∞h
307	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
308	B₂⁺	Boron diatomic cation	²Π	D_∞h
309	BAl	Boron Aluminum	³Σ	C_∞v
310	Al₂	Aluminum diatomic	³Σ_g	D_∞h
311	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
312	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
313	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
314	BGa	Boron Gallium	³Σ	C_∞v
315	AlGa	Aluminum Gallium	³Σ	C_∞v
316	AlGa	Aluminum Gallium	¹Σ	C_∞v
317	Ga₂	Gallium diatomic	³P_iu
318	HBBH	Diborane(2)	³Σ_G	D_∞h
319	LiBH₄	Lithium borohydride	¹A₁	C_3v
320	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
321	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
322	B₂H₆	Diborane	¹A_g	D_2h
323	B₂H₆⁺	Diborane cation
324	Al₂H₆	dialane	¹A_G	D_2h
325	Ga₂H₆	digallane	¹A_G	D_2h
326	LiC	Lithium Carbide	⁴Σ	C_∞v
327	BeC	Beryllium Carbide	³Σ^-	C_∞v
328	BeC	Beryllium Carbide
329	CaC	Calcium monocarbide
330	BC	boron monocarbide	⁴Σ^-	C_∞v
331	BC	boron monocarbide	²Π	C_∞v
332	BC^-	boron monocarbide anion	³Π_u	C_∞v
333	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
334	BC⁺	boron monocarbide cation	³Σ	C_∞v
335	BC⁺	boron monocarbide cation	¹Σ	C_∞v
336	AlC	Aluminum carbide	⁴Σ	C_∞v
337	BSi	Boron silicide	⁴Σ	C_∞v
338	BSi	Boron silicide	²Σ	C_∞v
339	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
340	C₂	Carbon diatomic	³Π_u	D_∞h
341	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
342	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
343	C₂⁺	carbon diatomic cation	²Π	D_∞h
344	SiC	silicon monocarbide	³Σ	C_∞v
345	SiC	silicon monocarbide	¹Σ	C_∞v
346	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
347	SiC⁺	silicon monocarbide cation	²Π	C_∞v
348	Si₂	Silicon diatomic	³Σ_g	D_∞h
349	Si₂	Silicon diatomic	¹Σ_g	D_∞h
350	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
351	Si₂⁺	silcon diatomic cation	²Π	D_∞h
352	GeC	Germanium monocarbide	¹Σ	C_∞v
353	GeC	Germanium monocarbide
354	SiGe	Silicon Germanium
355	Ge₂	Germanium diatomic	³Σ_g	D_∞h
356	C₂H	Ethynyl radical	²Σ	C_∞v
357	C₂H^-	Ethynyl anion	¹Σ	C_∞v
358	C₂H⁺	Ethynyl cation	³Π	C_∞v
359	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
360	C₂H₂	Acetylene	¹Σ_g	D_∞h
361	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
362	C₂H₂⁺	acetylene cation
363	CCH₂	vinylidene	¹A₁	C_2v
364	CCH₂	vinylidene	³B₂	C_2v
365	H₂CC^-	vinylidene anion
366	HCCH^-	acetylene anion
367	HCCH^-	acetylene anion
368	Si₂H₂	disilyne
369	Si₂H₂	disilyne
370	Si₂H₂	disilyne
371	Si₂H₂	disilyne
372	CH₃Li	methyl lithium	¹A₁	C_3v
373	CH₂BH	methyleneborane	¹A₁	C_2v
374	C₂H₃	vinyl	²A^'	C_s
375	C₂H₃^-	vinyl anion	¹A^'	C_s
376	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
377	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
378	C₂H₄	Ethylene	¹A_g	D_2h
379	C₂H₄^-	Ethylene anion	²B_2g	D_2h
380	C₂H₄^-	Ethylene anion	²A_g	C_2h
381	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
382	C₂H₄⁺	Ethylene cation	²B₃	D₂
383	CH₃CH	methylmethylene	³A^"	C_s
384	CH₂SiH₂	silaethylene	¹A₁	C_2v
385	Si₂H₄	Disilene
386	Si₂H₄	Disilene
387	Si₂H₄	Disilene
388	CH₃BH₂	methylborane	¹A^'	C_s
389	C₂H₅	Ethyl radical	²A^'	C_s
390	C₂H₅^-	Ethyl anion	¹A^'	C_s
391	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
392	C₂H₆	Ethane	¹A_1g	D_3d
393	C₂H₆	Ethane	¹A₁^'	D_3h
394	C₂H₆⁺	ethane cation	²B_g	C_2h
395	C₂H₆⁺	ethane cation	²A_g	C_i
396	CH₃SiH₃	methyl silane	¹A₁	C₃
397	Si₂H₆	disilane	¹E_u	D_3d
398	GeH₃CH₃	methyl germane	¹A₁	C_3v
399	C₂H₇⁺	Ethane, protonated	¹A	C₂
400	LiN	Lithium Nitride	³Σ	C_∞v
401	LiN	Lithium Nitride	¹Σ	C_∞v
402	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
403	LiP	Lithium monophosphide
404	LiP	Lithium monophosphide
405	BeN	Beryllium mononitride	⁴Σ	C_∞v
406	BeN	Beryllium mononitride	²Π	C_∞v
407	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
408	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
409	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
410	MgN	Magnesium Nitride
411	MgN	Magnesium Nitride
412	BN^-	boron nitride anion	²Σ	C_∞v
413	AlN^-	aluminum mononitride anion	²Σ	C_∞v
414	AlN⁺	aluminum mononitride cation	²Π	C_∞v
415	BP	Boron monophosphide	³Π	C_∞v
416	BP	Boron monophosphide	¹Σ	C_∞v
417	AlP	Aluminum monophosphide	³Σ	C_∞v
418	AlP	Aluminum monophosphide	³Π	C_∞v
419	AlP	Aluminum monophosphide	¹Σ	C_∞v
420	GaN	Gallium mononitride	³Π	C_∞v
421	GaN	Gallium mononitride	¹Σ	C_∞v
422	GaP	Gallium monophosphide	³Σ	C_∞v
423	GaP	Gallium monophosphide	¹Σ	C_∞v
424	GaAs	Gallium arsenide	³Π
425	GaAs	Gallium arsenide	¹Σ
426	BN	boron nitride	³Π	C_∞v
427	BN	boron nitride	¹Σ	C_∞v
428	BN⁺	boron nitride cation	²Π	C_∞v
429	AlN	Aluminum nitride	³Π_i	C_∞v
430	AlN	Aluminum nitride	¹Σ	C_∞v
431	CN	Cyano radical	²Σ	C_∞v
432	CN^-	cyanide anion	¹Σ	C_∞v
433	CN⁺	Cyano cation	¹Σ	C_∞v
434	CP	Carbon monophosphide	²Σ	C_∞v
435	CP^-	carbon monophosphide anion	¹Σ	C_∞v
436	CP⁺	carbon monophosphide cation	³Σ	C_∞v
437	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
438	SiN	Silicon nitride	²Σ	C_∞v
439	SiN^-	silicon mononitride anion	¹Σ	C_∞v
440	SiN⁺	silicon mononitride cation	³Π	C_∞v
441	SiP	Silicon monophosphide	²Π	C_∞v
442	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
443	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
444	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
445	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
446	N₂	Nitrogen diatomic
447	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
448	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
449	PN	Phosphorus mononitride	¹Σ	C_∞v
450	PN^-	phosphorus nitride anion	²Π	C_∞v
451	PN⁺	phosphorus nitride cation	²Π	C_∞v
452	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
453	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
454	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
455	AsN	Arsenic mononitride	¹Σ	C_∞v
456	AsP	Arsenic monophosphide	¹Σ	C_∞v
457	As₂	Arsenic diatomic	¹Σ_g	D_∞h
458	HNB	hydrogen nitrogen boron	²Σ	C_∞v
459	HNC	hydrogen isocyanide	¹Σ	C_∞v
460	HCN	Hydrogen cyanide	¹Σ	C_∞v
461	HCN^-	Hydrogen cyanide anion	²A^'	C_s
462	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
463	HNC⁺	hydrogen isocyanide cation
464	HCP	Phosphaethyne	¹Σ	C_∞v
465	HCP⁺	Phosphaethyne cation
466	NNH	Dinitrogen monohydride	²A^'	C_s
467	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
468	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
469	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
470	LiNH₂	lithium amide
471	HBNH	Boranimine	¹Σ	C_∞v
472	CNH₂	Aminomethylidyne radical	²B₂	C_2v
473	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
474	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
475	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
476	HCNH	methyleneazane	²A^'	CS cis
477	HCNH	methyleneazane	²A^'	CS trans
478	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
479	H₂NN	Isodiazene
480	N₂H₂	(E)-diazene	¹A_g	C_2h
481	N₂H₂	(Z)-Diazene	¹A₁	C_2v
482	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
483	CH₂NH	Methanimine	¹A^'	C_s
484	CH₂NH⁺	Methanimine cation
485	CHNH₂	aminomethylene
486	CHNH₂⁺	Aminocarbene cation
487	CH₂PH	Phosphaethene	¹A^'	C_s
488	BH₂NH₂	Boranamine
489	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
490	N₂H₄	Hydrazine	¹A	C₂
491	N₂H₄⁺	hydrazine cation	²A_G	C_2h
492	P₂H₄	Diphosphine	¹A	C₂
493	CH₃NH₂	methyl amine	¹A^'	C_s
494	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
495	CH₃PH₂	Methyl phosphine	¹A^'	C_s
496	SiH₃NH₂	Silane, amino
497	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
498	BH₃PH₃	borane phosphine
499	BH₃NH₃	borane ammonia	¹A₁	C_3v
500	CH₃NH₃	methyl ammonium radical	²A₁	C_3v

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

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom 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

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom 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

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

100

C^-

Carbon atom anion

⁴S

K_h

101

C^-

Carbon atom anion

²D

K_h

102

C⁺

Carbon atom cation

²P

K_h

103

Silicon atom

³P

K_h

104

Silicon atom

¹S

K_h

105

Si^-

Silicon atom anion

⁴S

K_h

106

Si⁺

Silicon atom cation

²P

K_h

107

Germanium atom

³P

K_h

108

Ge^-

Germanium anion

⁴S

K_h

109

Ge⁺

Germanium cation

²P

K_h

110

Methylidyne

²Π_1/2

C_∞v

111

Methylidyne

⁴Σ^-

C_∞v

112

CH^-

methylidyne anion

³Σ

C_∞v

113

CH⁺

Methylidyne cation

¹Σ

C_∞v

114

SiH

Silylidyne

²Π

C_∞v

115

SiH^-

silicon monohydride anion

³Σ

C_∞v

116

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

117

GeH

germylidene

²Π

C_∞v

118

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

119

CH₂

Methylene

³B₁

C_2v

120

CH₂

Methylene

³Σ_G

D_∞h

121

CH₂

Methylene

¹A₁

C_2v

122

CH₂^-

methylene anion

²B₁

C_2v

123

CH₂⁺

methylene cation

²A₁

C_2v

124

CH₂⁺

methylene cation

²Π

D_∞h

125

SiH₂

silicon dihydride

¹A₁

C_2v

126

SiH₂

silicon dihydride

³B₁

C_2v

127

SiH₂^-

silicon dihydride anion

²B₁

C_2v

128

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

129

GeH₂

germylene

¹A₁

C_2v

130

GeH₂^-

germylene anion

²B₁

C_2v

131

CH₃

Methyl radical

²A₁

D_3h

132

CH₃^-

methyl anion

¹A₁

C_3v

133

CH₃⁺

methyl cation

¹A₁^'

D_3h

134

SiH₃

Silyl radical

²A₁

C_3v

135

SiH₃^-

Silyl anion

¹A₁

C_3v

136

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

137

GeH₃

Germyl radical

²A₁

C_3v

138

GeH₃⁺

germyl cation

¹A₁^'

D_3h

139

CD₄

methane-d4

¹A₁

T_d

140

CH₂D₂

methane-d2

¹A₁

C_2v

141

CH₃D

methane-d

¹A₁

C_3v

142

CH₄

Methane

¹A₁

T_d

143

CH₄^-

Methane anion

²A₁

T_d

144

CH₄^-

Methane anion

²A₁

C_3v

145

CH₄⁺

Methane cation

²B₁

C_2v

146

CH₄⁺

Methane cation

²T₂

T_d

147

CH₄⁺

Methane cation

²B₂

D_2d

148

CHD₃

methane-d3

¹A₁

C_3v

149

SiH₂D₂

silane-d2

150

SiH₄

Silane

¹A₁

T_d

151

GeH₄

Germane

¹A₁

T_d

152

SiH₅⁺

Silane, protonated

153

Nitrogen atom

⁴S

K_h

154

N^-

Nitrogen atom anion

³S

K_h

155

N⁺

Nitrogen atom cation

³P

K_h

156

Phosphorus atom

⁴S

K_h

157

P^-

Phosphorus atom anion

³P

K_h

158

P⁺

Phosphorus atom cation

³P

K_h

159

Vanadium atom

⁴F

K_h

160

V⁺

Vanadium atom cation

⁵D

K_h

161

Arsenic atomic

⁴S

K_h

162

As^-

Arsenic anion

³P

K_h

163

As⁺

Arsenic cation

³P

K_h

164

Imidogen

³Σ^-

C_∞v

165

Imidogen

¹Σ⁺

C_∞v

166

NH^-

Imidogen anion

²Π

C_∞v

167

NH⁺

imidogen cation

²Π

C_∞v

168

phosphorus monohydride

³Σ^-

C_∞v

169

phosphorus monohydride

¹Δ

C_∞v

170

PH^-

phosphorus monohydride anion

²Π

C_∞v

171

PH⁺

phosphorus monohydride cation

²Π

C_∞v

172

AsH

Arsenic monohydride

³Σ

C_∞v

173

AsH

Arsenic monohydride

¹Σ

C_∞v

174

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

175

ND₂

Amidogen-d2

²B₁

C_2v

176

NH₂

Amino radical

²B₁

C_2v

177

NH₂^-

amino anion

¹A₁

C_2v

178

NH₂⁺

Amino cation

³B₁

C_2v

179

NH₂⁺

Amino cation

¹A₁

C_2v

180

PH₂

Phosphino radical

²B₁

C_2v

181

PH₂^-

Phosphino anion

¹A₁

C_2v

182

PH₂⁺

Phosphino cation

¹A₁

C_2v

183

AsH₂

Arsenic dihydride

²A₁

C_2v

184

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

185

ND₃

Ammonia-d3

¹A₁

C_3v

186

NH₃

Ammonia

¹A₁

C_3v

187

NH₃^-

Ammonia anion

²A₁

C_3v

188

NH₃⁺

ammonia cation

²A₂^"

D_3h

189

PH₃

Phosphine

¹A₁

C_3v

190

PH₃⁺

Phosphine cation

²A₁

C_3v

191

AsH₃

Arsine

¹A₁

C_3v

192

AsH₃⁺

Arsine cation

²A₁

C_3v

193

AsH₄⁺

Arsonium

194

NH₄

Ammonium radical

195

NH₄⁺

ammonium cation

¹A₁

T_d

196

PH₄

Phosphoranyl radical

197

PH₄⁺

phosphonium cation

198

Oxygen atom

³S

K_h

199

O^-

Oxygen atom anion

²P

K_h

200

O⁺

Oxygen atom cation

⁴S

K_h

201

Sulfur atom

³P

K_h

202

Sulfur atom

203

S^-

Sulfur atom anion

²P

K_h

204

S⁺

Sulfur atom cation

⁴S

K_h

205

Selenium atom

³P

K_h

206

Se^-

Selenium atom anion

²P

K_h

207

Se⁺

Selenium atom cation

⁴S

K_h

208

Hydroxyl-d

²Π

C_∞v

209

Hydroxyl radical

²Π

C_∞v

210

OH^-

hydroxide anion

¹Σ

C_∞v

211

OH⁺

hydoxyl cation

³Σ

C_∞v

212

OH⁺

hydoxyl cation

¹Σ

C_∞v

213

Mercapto-d

²Π

C_∞v

214

Mercapto radical

²Π

C_∞v

215

HS^-

mercapto anion

¹Σ

C_∞v

216

HS⁺

sulfur monohydride cation

³Σ

C_∞v

217

CrH

Chromium hydride

⁶Σ

C_∞v

218

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

219

HSe

Selenium monohydride

²Π

C_∞v

220

HSe^-

selenium monohydride anion

¹Σ

C_∞v

221

HSe⁺

selenium monohydride cation

³Σ

C_∞v

222

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

223

D₂O

Deuterium oxide

¹A₁

C_2v

224

H₂O

Water

¹A₁

C_2v

225

H₂O^-

water anion

²A₁

C_2v

226

H₂O^-

water anion

²A^'

C_s

227

H₂O⁺

water cation

²B₁

C_2v

228

HDO

Water-d1

¹A₁

C_2v

229

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

230

H₂S

Hydrogen sulfide

¹A₁

C_2v

231

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

232

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

233

H₂Se

Hydrogen selenide

¹A₁

C_2v

234

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

235

H₃O⁺

hydronium cation

¹A₁

C_3v

236

H₃S⁺

Sulfonium cation

¹A₁

C_3v

237

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

238

Fluorine atom

²P

K_h

239

F^-

Fluorine atom anion

¹S

K_h

240

F⁺

Fluorine atom cation

³S

K_h

241

F⁺

Fluorine atom cation

¹D

K_h

242

Chlorine atom

²P

K_h

243

Cl^-

Chlorine atom anion

¹S

K_h

244

Cl⁺

Chlorine atom cation

³P

K_h

245

Cl⁺

Chlorine atom cation

¹D

K_h

246

Bromine atom

²P

K_h

247

Br^-

Bromine atom anion

¹S

K_h

248

Br⁺

Bromine atom cation

³P

K_h

249

Hydrofluoric acid-d

¹Σ

C_∞v

250

Hydrogen fluoride

¹Σ

C_∞v

251

HF^-

hydrogen fluoride anion

²Σ

C_∞v

252

HF⁺

hydrogen fluoride cation

²Π

C_∞v

253

DCl

Hydrochloric acid-d

¹Σ

C_∞v

254

HCl

Hydrogen chloride

¹Σ

C_∞v

255

HCl^-

hydrogen chloride anion

²Σ

C_∞v

256

HCl⁺

hydrogen chloride cation

²Π

C_∞v

257

HBr

hydrogen bromide

¹Σ

C_∞v

258

HBr^-

hydrogen bromide anion

²Σ

C_∞v

259

HBr⁺

hydrogen bromide cation

²Π

C_∞v

260

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

261

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

262

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

263

Neon atom

¹S

K_h

264

Neon atom

265

Ne^-

Neon atom anion

²S

K_h

266

Ne⁺

Neon atom cation

²P

K_h

267

Argon atom

¹S

K_h

268

Ar^-

Argon atom anion

²S

K_h

269

Ar⁺

Argon atom cation

²P

K_h

270

Krypton atom

¹S

K_h

271

Kr⁺

Krypton cation

²P

K_h

272

HeLi⁺

Helium Lithium cation

273

NeH

neon hydrogen

²Σ

C_∞v

274

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

275

ArH⁺

Argon hydride cation

¹Σ

C_∞v

276

KrH⁺

Protonated Krypton

¹Σ

C_∞v

277

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

278

Li₂

Lithium diatomic

¹Σ_g

D_∞v

279

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

280

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

281

NaLi

lithium sodium

¹Σ

C_∞v

282

NaLi^-

lithium sodium anion

²Σ

C_∞v

283

NaLi⁺

lithium sodium cation

²Σ

C_∞v

284

Na₂

Sodium diatomic

¹Σ_g

D_∞h

285

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

286

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

287

LiBe

Lithium Beryllium

²Σ

C_∞v

288

LiMg

Lithium magnesium

²Σ

C_∞v

289

NaBe

Sodium Beryllium

²Σ

C_∞v

290

NaMg

Sodium Magnesium

²Σ

C_∞v

291

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

292

Be₂

Beryllium diatomic

³Π_g

D_∞h

293

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

294

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

295

BeMg

Beryllium Magnesium

¹Σ

C_∞v

296

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

297

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

298

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

299

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

300

LiB

Lithium boride

³Π

C_∞v

301

LiAl

Lithium Aluminum

302

NaAl

Sodium aluminum

¹Σ

C_∞v

303

BeB

Beryllium monoboride

²Π

C_∞v

304

B₂

Boron diatomic

³Σ_g

D_∞h

305

B₂

Boron diatomic

¹Σ_g

D_∞h

306

B₂

Boron diatomic

⁵Σ_u

D_∞h

307

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

308

B₂⁺

Boron diatomic cation

²Π

D_∞h

309

BAl

Boron Aluminum

³Σ

C_∞v

310

Al₂

Aluminum diatomic

³Σ_g

D_∞h

311

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

312

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

313

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

314

BGa

Boron Gallium

³Σ

C_∞v

315

AlGa

Aluminum Gallium

³Σ

C_∞v

316

AlGa

Aluminum Gallium

¹Σ

C_∞v

317

Ga₂

Gallium diatomic

³P_iu

318

HBBH

Diborane(2)

³Σ_G

D_∞h

319

LiBH₄

Lithium borohydride

¹A₁

C_3v

320

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

321

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

322

B₂H₆

Diborane

¹A_g

D_2h

323

B₂H₆⁺

Diborane cation

324

Al₂H₆

dialane

¹A_G

D_2h

325

Ga₂H₆

digallane

¹A_G

D_2h

326

LiC

Lithium Carbide

⁴Σ

C_∞v

327

BeC

Beryllium Carbide

³Σ^-

C_∞v

328

BeC

Beryllium Carbide

329

CaC

Calcium monocarbide

330

boron monocarbide

⁴Σ^-

C_∞v

331

boron monocarbide

²Π

C_∞v

332

BC^-

boron monocarbide anion

³Π_u

C_∞v

333

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

334

BC⁺

boron monocarbide cation

³Σ

C_∞v

335

BC⁺

boron monocarbide cation

¹Σ

C_∞v

336

AlC

Aluminum carbide

⁴Σ

C_∞v

337

BSi

Boron silicide

⁴Σ

C_∞v

338

BSi

Boron silicide

²Σ

C_∞v

339

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

340

C₂

Carbon diatomic

³Π_u

D_∞h

341

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

342

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

343

C₂⁺

carbon diatomic cation

²Π

D_∞h

344

SiC

silicon monocarbide

³Σ

C_∞v

345

SiC

silicon monocarbide

¹Σ

C_∞v

346

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

347

SiC⁺

silicon monocarbide cation

²Π

C_∞v

348

Si₂

Silicon diatomic

³Σ_g

D_∞h

349

Si₂

Silicon diatomic

¹Σ_g

D_∞h

350

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

351

Si₂⁺

silcon diatomic cation

²Π

D_∞h

352

GeC

Germanium monocarbide

¹Σ

C_∞v

353

GeC

Germanium monocarbide

354

SiGe

Silicon Germanium

355

Ge₂

Germanium diatomic

³Σ_g

D_∞h

356

C₂H

Ethynyl radical

²Σ

C_∞v

357

C₂H^-

Ethynyl anion

¹Σ

C_∞v

358

C₂H⁺

Ethynyl cation

³Π

C_∞v

359

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

360

C₂H₂

Acetylene

¹Σ_g

D_∞h

361

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

362

C₂H₂⁺

acetylene cation

363

CCH₂

vinylidene

¹A₁

C_2v

364

CCH₂

vinylidene

³B₂

C_2v

365

H₂CC^-

vinylidene anion

366

HCCH^-

acetylene anion

367

HCCH^-

acetylene anion

368

Si₂H₂

disilyne

369

Si₂H₂

disilyne

370

Si₂H₂

disilyne

371

Si₂H₂

disilyne

372

CH₃Li

methyl lithium

¹A₁

C_3v

373

CH₂BH

methyleneborane

¹A₁

C_2v

374

C₂H₃

vinyl

²A^'

C_s

375

C₂H₃^-

vinyl anion

¹A^'

C_s

376

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

377

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

378

C₂H₄

Ethylene

¹A_g

D_2h

379

C₂H₄^-

Ethylene anion

²B_2g

D_2h

380

C₂H₄^-

Ethylene anion

²A_g

C_2h

381

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

382

C₂H₄⁺

Ethylene cation

²B₃

D₂

383

CH₃CH

methylmethylene

³A^"

C_s

384

CH₂SiH₂

silaethylene

¹A₁

C_2v

385

Si₂H₄

Disilene

386

Si₂H₄

Disilene

387

Si₂H₄

Disilene

388

CH₃BH₂

methylborane

¹A^'

C_s

389

C₂H₅

Ethyl radical

²A^'

C_s

390

C₂H₅^-

Ethyl anion

¹A^'

C_s

391

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

392

C₂H₆

Ethane

¹A_1g

D_3d

393

C₂H₆

Ethane

¹A₁^'

D_3h

394

C₂H₆⁺

ethane cation

²B_g

C_2h

395

C₂H₆⁺

ethane cation

²A_g

C_i

396

CH₃SiH₃

methyl silane

¹A₁

C₃

397

Si₂H₆

disilane

¹E_u

D_3d

398

GeH₃CH₃

methyl germane

¹A₁

C_3v

399

C₂H₇⁺

Ethane, protonated

¹A

C₂

400

LiN

Lithium Nitride

³Σ

C_∞v

401

LiN

Lithium Nitride

¹Σ

C_∞v

402

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

403

LiP

Lithium monophosphide

404

LiP

Lithium monophosphide

405

BeN

Beryllium mononitride

⁴Σ

C_∞v

406

BeN

Beryllium mononitride

²Π

C_∞v

407

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

408

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

409

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

410

MgN

Magnesium Nitride

411

MgN

Magnesium Nitride

412

BN^-

boron nitride anion

²Σ

C_∞v

413

AlN^-

aluminum mononitride anion

²Σ

C_∞v

414

AlN⁺

aluminum mononitride cation

²Π

C_∞v

415

Boron monophosphide

³Π

C_∞v

416

Boron monophosphide

¹Σ

C_∞v

417

AlP

Aluminum monophosphide

³Σ

C_∞v

418

AlP

Aluminum monophosphide

³Π

C_∞v

419

AlP

Aluminum monophosphide

¹Σ

C_∞v

420

GaN

Gallium mononitride

³Π

C_∞v

421

GaN

Gallium mononitride

¹Σ

C_∞v

422

GaP

Gallium monophosphide

³Σ

C_∞v

423

GaP

Gallium monophosphide

¹Σ

C_∞v

424

GaAs

Gallium arsenide

³Π

425

GaAs

Gallium arsenide

¹Σ

426

boron nitride

³Π

C_∞v

427

boron nitride

¹Σ

C_∞v

428

BN⁺

boron nitride cation

²Π

C_∞v

429

AlN

Aluminum nitride

³Π_i

C_∞v

430

AlN

Aluminum nitride

¹Σ

C_∞v

431

Cyano radical

²Σ

C_∞v

432

CN^-

cyanide anion

¹Σ

C_∞v

433

CN⁺

Cyano cation

¹Σ

C_∞v

434

Carbon monophosphide

²Σ

C_∞v

435

CP^-

carbon monophosphide anion

¹Σ

C_∞v

436

CP⁺

carbon monophosphide cation

³Σ

C_∞v

437

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

438

SiN

Silicon nitride

²Σ

C_∞v

439

SiN^-

silicon mononitride anion

¹Σ

C_∞v

440

SiN⁺

silicon mononitride cation

³Π

C_∞v

441

SiP

Silicon monophosphide

²Π

C_∞v

442

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

443

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

444

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

445

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

446

N₂

Nitrogen diatomic

447

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

448

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

449

Phosphorus mononitride

¹Σ

C_∞v

450

PN^-

phosphorus nitride anion

²Π

C_∞v

451

PN⁺

phosphorus nitride cation

²Π

C_∞v

452

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

453

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

454

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

455

AsN

Arsenic mononitride

¹Σ

C_∞v

456

AsP

Arsenic monophosphide

¹Σ

C_∞v

457

As₂

Arsenic diatomic

¹Σ_g

D_∞h

458

HNB

hydrogen nitrogen boron

²Σ

C_∞v

459

HNC

hydrogen isocyanide

¹Σ

C_∞v

460

HCN

Hydrogen cyanide

¹Σ

C_∞v

461

HCN^-

Hydrogen cyanide anion

²A^'

C_s

462

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

463

HNC⁺

hydrogen isocyanide cation

464

HCP

Phosphaethyne

¹Σ

C_∞v

465

HCP⁺

Phosphaethyne cation

466

NNH

Dinitrogen monohydride

²A^'

C_s

467

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

468

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

469

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

470

LiNH₂

lithium amide

471

HBNH

Boranimine

¹Σ

C_∞v

472

CNH₂

Aminomethylidyne radical

²B₂

C_2v

473

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

474

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

475

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

476

HCNH

methyleneazane

²A^'

CS cis

477

HCNH

methyleneazane

²A^'

CS trans

478

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

479

H₂NN

Isodiazene

480

N₂H₂

(E)-diazene

¹A_g

C_2h

481

N₂H₂

(Z)-Diazene

¹A₁

C_2v

482

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

483

CH₂NH

Methanimine

¹A^'

C_s

484

CH₂NH⁺

Methanimine cation

485

CHNH₂

aminomethylene

486

CHNH₂⁺

Aminocarbene cation

487

CH₂PH

Phosphaethene

¹A^'

C_s

488

BH₂NH₂

Boranamine

489

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

490

N₂H₄

Hydrazine

¹A

C₂

491

N₂H₄⁺

hydrazine cation

²A_G

C_2h

492

P₂H₄

Diphosphine

¹A

C₂

493

CH₃NH₂

methyl amine

¹A^'

C_s

494

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

495

CH₃PH₂

Methyl phosphine

¹A^'

C_s

496

SiH₃NH₂

Silane, amino

497

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

498

BH₃PH₃

borane phosphine

499

BH₃NH₃

borane ammonia

¹A₁

C_3v

500

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

501

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

502

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

503

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

504

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

505

N₂H₇⁺

ammonia ammonium dimer

506

LiO

lithium oxide

²Σ

C_∞v

507

LiO^-

lithium oxide anion

¹Σ

C_∞v

508

LiO^-

lithium oxide anion

³Σ

C_∞v

509

LiO⁺

lithium oxide cation

³Σ

C_∞v

510

LiO⁺

lithium oxide cation

¹Σ

C_∞v

511

LiS

Lithium monosulfide

²Π

C_∞v

512

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

513

NaO

sodium monoxide

²Σ

C_∞v

514

NaO^-

sodium oxide anion

¹Σ

C_∞v

515

NaO⁺

sodium oxide cation

³Σ

C_∞v

516

NaS

Sodium sulfide

²Π

C_∞v

517

LiSe

Lithium monoselenide

518

BeO

beryllium oxide

¹Σ

C_∞v

519

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

520

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

521

BeS

beryllium sulfide

¹Σ

C_∞v

522

MgO

magnesium oxide

¹Σ⁺

C_∞v

523

MgO^-

magnesium oxide anion

²Σ

C_∞v

524

MgO⁺

magnesium oxide cation

²Π

C_∞v

525

CaO

Calcium monoxide

¹Σ

C_∞v

526

MgS

magnesium sulfide

¹Σ

C_∞v

527

MgS^-

magnesium sulfide anion

²Σ

C_∞v

528

MgS⁺

magnesium sulfide cation

²Π

C_∞v

529

CaS

Calcium sulfide

¹Σ

C_∞v

530

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

531

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

532

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

533

boron monoxide

²Σ

C_∞v

534

BO^-

boron monoxide anion

¹Σ

C_∞v

535

AlO

Aluminum monoxide

²Σ

C_∞v

536

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

537

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

538

boron sulfide

²Σ

C_∞v

539

BS^-

boron monosulfide anion

¹Σ

C_∞v

540

BS⁺

boron monosulfide cation

¹Σ

C_∞v

541

AlS

Aluminum sulfide

²Σ

C_∞v

542

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

543

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

544

ScO

Scandium monoxide

²Σ

C_∞v

545

GaO

Gallium monoxide

²Σ

C_∞v

546

GaS

Gallium monosulfide

547

BO⁺

boron monoxide cation

¹Σ

C_∞v

548

Carbon monoxide

¹Σ

C_∞v

549

Carbon monoxide

³Π

C_∞v

550

CO^-

carbon monoxide anion

²Π

C_∞v

551

CO⁺

carbon monoxide cation

²Σ

C_∞v

552

carbon monosulfide

¹Σ

C_∞v

553

CS^-

carbon monosulfide anion

²Π

C_∞v

554

CS⁺

carbon monosulfide cation

²Σ

C_∞v

555

SiO

Silicon monoxide

¹Σ

C_∞v

556

SiO^-

silicon monoxide anion

²Π

C_∞v

557

SiS

silicon monosulfide

¹Σ

C_∞v

558

SiS^-

silicon monosulfide anion

²Π

C_∞v

559

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

560

TiO

Titanium monoxide

³Δ

C_∞v

561

CSe

Carbon monoselenide

¹Σ

C_∞v

562

CSe^-

Carbon monoselenide anion

²Π

C_∞v

563

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

564

GeO

Germanium monoxide

¹Σ

C_∞v

565

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

566

GeS

Germanium monosulfide

¹Σ

C_∞v

567

SiSe

Silicon Monoselenide

568

SiSe⁺

Silicon Monoselenide cation

569

GeSe

Germanium monoselenide

570

Nitric oxide

²Π

C_∞v

571

NO^-

nitric oxide anion

³Σ

C_∞v

572

NO^-

nitric oxide anion

¹Δ

C_∞v

573

NO⁺

nitric oxide cation

¹Σ

C_∞v

574

Mononitrogen monosulfide

²Π

C_∞v

575

NS^-

nitrogen sulfide anion

³Σ

C_∞v

576

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

577

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

578

Phosphorus monoxide

²Π

C_∞v

579

PO^-

phosphorus monoxide anion

³Σ

C_∞v

580

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

581

phosphorus sulfide

²Σ

C_∞v

582

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

583

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

584

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

585

Vanadium monoxide

⁴Σ^-

586

AsO

Arsenic monoxide

²Π

C_∞v

587

NSe

Nitrogen monoselenide

²Π

C_∞v

588

AsS

Arsenic monosulfide

²Π

C_∞v

589

PSe

Phosphorus monoselenide

²Π

C_∞v

590

AsSe

Arsenic monoselenide

²Π

C_∞v

591

O₂

Oxygen diatomic

³Σ_g

D_∞h

592

O₂

Oxygen diatomic

¹Δ_g

D_∞h

593

O₂^-

oxygen diatomic anion

²Π

D_∞h

594

O₂^--

dioxygen dianion

595

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

596

Sulfur monoxide

³Σ

C_∞v

597

Sulfur monoxide

¹Σ

C_∞v

598

SO^-

sulfur monoxide anion

²Π

C_∞v

599

SO⁺

sulfur monoxide cation

²Π

C_∞v

600

S₂

Sulfur diatomic

³Σ_g

D_∞h

601

S₂

Sulfur diatomic

¹Σ

D_∞h

602

S₂^-

sulfur diatomic anion

²Π

D_∞h

603

S₂⁺

sulfur diatomic cation

²Π

D_∞h

604

SeO

Selenium monoxide

³Σ

C_∞v

605

SeO

Selenium monoxide

¹?

C_∞v

606

SeO^-

selenium monoxide anion

²Π

C_∞v

607

SeO⁺

selenium monoxide cation

²Π

C_∞v

608

SeS

Selenium monosulfide

³Σ

C_∞v

609

SeS^-

selenium monosulfide anion

²Π

C_∞v

610

SeS⁺

selenium monosulfide cation

²Π

C_∞v

611

Se₂

Selenium diatomic

³Σ_g

D_∞h

612

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

613

Se₂^-

selenium diatomic anion

²Π

D_∞h

614

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

615

LiOH

lithium hydroxide

¹Σ

C_∞v

616

NaOH

sodium hydroxide

¹Σ

C_∞v

617

BeOH

beryllium monohydroxide

²A^'

C_s

618

BeOH

beryllium monohydroxide

²Σ

C_∞v

619

MgOH

magnesium hydroxide

²A^'

C_s

620

HBO

Boron hydride oxide

¹Σ

C_∞v

621

HBS

hydrogen boron sulfide

¹Σ

C_∞v

622

COH

Hydroxymethylidyne

623

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

624

HCO

Formyl radical

²A^'

C_s

625

HCO^-

formyl anion

¹A^'

C_s

626

HCO⁺

Formyl cation

¹Σ

C_∞v

627

HCS

Thioformyl radical

²A^'

C_s

628

HCS^-

Thioformyl anion

¹A^'

C_s

629

HCS⁺

Thioformyl cation

¹Σ

C_∞v

630

HNO

Nitrosyl hydride

¹A^'

C_s

631

HNO^-

Nitrosyl hydride anion

²A^"

C_s

632

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

633

NOH

Hydroxyimidogen

³A^"

C_s

634

NOH⁺

O-protonated nitric oxide

²A^'

C_s

635

HNS

Sulfur imide

¹A^'

C_s

636

HNS^-

Sulfur imide anion

²A

C_s

637

HO₂

Hydroperoxy radical

²A^"

C_s

638

HO₂^-

Hydroperoxy anion

¹A^'

C_s

639

HO₂⁺

Hydroperoxy cation

³A^"

C_s

640

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

641

HSO⁺

Sulfur Monoxide, S-protonated

642

SOH

Sulfur Hydroxide

643

SOH⁺

Sulfur Monoxide, protonated

644

HS₂

Thiosulfeno radical

²A^"

C_s

645

H₂CO

Formaldehyde

¹A₁

C_2v

646

H₂CO^-

formaldehyde anion

²A^'

C_s

647

H₂CO^-

formaldehyde anion

648

H₂CO⁺

formaldehyde cation

²B₂

C_2v

649

HOCH

hydroxycarbene

¹A^'

CS trans

650

HOCH

hydroxycarbene

¹A^'

CS cis

651

H₂CS

Thioformaldehyde

¹A₁

C_2v

652

H₂CS^-

thioformaldehyde anion

653

H₂CS^-

thioformaldehyde anion

654

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

655

H₂CSe

Selenoformaldehyde

656

H₂NO

nitroxide

²B₁

C_2v

657

H₂NO

nitroxide

²A^'

C_s

658

H₂O₂

Hydrogen peroxide

¹A

C₂

659

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

660

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

661

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

662

H₂OO

water oxide

663

HOSH

hydrogen thioperoxide

664

H₂S₂

Disulfane

¹A

C₂

665

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

666

H₂Se₂

hydrogen diselenide

667

CH₂OH

Hydroxymethyl radical

²A

C₁

668

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

669

CH₃O

Methoxy radical

²A^'

C₁

670

CH₃O^-

methoxy anion

¹A₁

C_3v

671

CH₃O⁺

Methoxy cation

³A₁

C_3v

672

CH₃S

thiomethoxy

²A^'

C_3v

673

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

674

NH₂OH

hydroxylamine

¹A^'

C_s

675

NH₂OH⁺

Hydroxylamine cation

676

NH₃O

Ammonia Oxide

¹A₁

C_3v

677

H₂POH

Phosphinous acid

¹A₁^'

CS trans

678

H₂POH

Phosphinous acid

¹A₁^'

CS cis

679

H₃PO

Phosphine oxide

¹A₁

C_3v

680

NH₂SH

Thiohydroxylamine

681

NH₂SH

Thiohydroxylamine

682

NH₃S

sulfidoazane

683

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

684

CH₃OH

Methyl alcohol

¹A^'

C_s

685

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

686

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

687

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

688

CH₃OH⁺

Methyl alcohol cation

²A

C₁

689

CH₃SH

Methanethiol

¹A^'

C_s

690

CH₃SH⁺

Methanethiol cation

²A^"

C_s

691

SiH₃OH

silanol

692

CH₃SeH

Methane selenol

¹A^'

C_s

693

NH₂OH₂⁺

protonated hydroxylamine

694

NH₃OH⁺

N-protonated hydroxylamine

695

H₂OH₂O

water dimer

¹A^'

C_s

696

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

697

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

698

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

699

LiF

lithium fluoride

¹Σ

C_∞v

700

LiCl

lithium chloride

¹Σ

C_∞v

701

LiCl^-

lithium chloride anion

²Σ

C_∞v

702

LiCl⁺

lithium chloride cation

²Π

C_∞v

703

NaF

sodium fluoride

¹Σ

C_∞v

704

NaF^-

sodium fluoride anion

²Σ

C_∞v

705

NaF⁺

sodium fluoride cation

²Σ

C_∞v

706

NaCl

Sodium Chloride

¹Σ

C_∞v

707

NaCl^-

sodium chloride anion

²Σ

C_∞v

708

NaCl⁺

sodium chloride cation

²Π

C_∞v

709

LiBr

Lithium Bromide

¹Σ

C_∞v

710

LiBr^-

lithium bromide anion

²Σ

C_∞v

711

LiBr⁺

lithium bromide cation

²Π

C_∞v

712

NaBr

Sodium Bromide

¹Σ

C_∞v

713

NaBr^-

sodium bromide anion

²Σ

C_∞v

714

NaBr⁺

sodium bromide cation

²Π

C_∞v

715

LiF^-

lithium fluoride anion

²Σ

C_∞v

716

LiF⁺

lithium fluoride cation

²Π

C_∞v

717

BeF

Beryllium monofluoride

²Σ

C_∞v

718

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

719

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

720

BeCl

beryllium monochloride

²Σ

C_∞v

721

MgF

Magnesium monofluoride

²Σ

C_∞v

722

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

723

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

724

MgCl

magnesium monochloride

²Σ

C_∞v

725

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

726

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

727

TiCl

Titanium Monochloride

⁴Σ

C_∞v

728

ZnF

Zinc monofluoride

²Σ

C_∞v

729

CaBr

Calcium monobromide

730

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

731

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

732

Boron monofluoride

¹Σ

C_∞v

733

BF^-

Boron monofluoride anion

²Π

C_∞v

734

BF⁺

Boron monofluoride cation

²Σ

C_∞v

735

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

736

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

737

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

738

BCl

boron monochloride

¹Σ

C_∞v

739

BCl^-

boron monochloride anion

²Π

C_∞v

740

BCl⁺

boron monochloride cation

²Σ

C_∞v

741

AlCl

Aluminum monochloride

¹Σ

C_∞v

742

AlCl^-

aluminum monochloride anion

²Π

C_∞v

743

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

744

ScF

Scandium monofluoride

¹Σ

C_∞v

745

BBr

Boron monobromide

¹Σ

C_∞v

746

GaF

Gallium monofluoride

¹Σ

C_∞v

747

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

748

AlBr

Aluminum monobromide

749

GaCl

Gallium monochloride

¹Σ_G

C_∞v

750

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

751

GaBr

Gallium monobromide

752

Fluoromethylidyne

²Π

C_∞v

753

CF^-

carbon monofluoride anion

³Σ

C_∞v

754

CF^-

carbon monofluoride anion

¹Σ

C_∞v

755

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

756

CCl

carbon monochloride

²Π

C_∞v

757

CCl^-

carbon monochloride anion

³Σ

C_∞v

758

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

759

SiF

silicon monofluoride

²Π

C_∞v

760

SiF^-

silicon monofluoride anion

³Σ

C_∞v

761

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

762

SiCl

Clorosilylidyne

²Π

C_∞v

763

SiCl^-

silicon monochloride anion

³Σ

C_∞v

764

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

765

CBr

Carbon monobromide

²Π

C_∞v

766

GeF

Germanium monofluoride

²Π

C_∞v

767

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

768

GeCl

Germanium monochloride

²Π

C_∞v

769

GeCl⁺

Germanium monochloride cation

770

SiBr

Silicon monobromide

²Π

C_∞v

771

SiBr⁺

Silicon monobromide cation

772

nitrogen fluoride

³Σ

C_∞v

773

nitrogen fluoride

¹Σ

C_∞v

774

NF^-

nitrogen monofluorine anion

²Π

C_∞v

775

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

776

NCl

nitrogen monochloride

³Σ

C_∞v

777

NCl

nitrogen monochloride

¹Σ

C_∞v

778

NCl^-

nitrogen monochloride anion

²Π

C_∞v

779

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

780

phosphorus monofluoride

³Σ

C_∞v

781

phosphorus monofluoride

¹Δ

C_∞v

782

PF^-

phosphorus monofluoride anion

²Π

C_∞v

783

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

784

PCl

phosphorus chloride

³Σ

C_∞v

785

PCl

phosphorus chloride

¹Σ

C_∞v

786

PCl^-

phosphorus monochloride anion

²Π

C_∞v

787

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

788

AsF

Arsenic monofluoride

³Σ

C_∞v

789

AsF

Arsenic monofluoride

¹Δ

C_∞v

790

NBr

nitrogen monobromide

³Σ^-

C_∞v

791

AsCl

Arsenic monochloride

³Σ

C_∞v

792

PBr

Phosphorus monobromide

793

Oxygen monofluoride

²Π

C_∞v

794

FO^-

flourine oxide anion

¹Σ

C_∞v

795

FO⁺

fluorine monoxide cation

³Σ

C_∞v

796

ClO

Monochlorine monoxide

²Π

C_∞v

797

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

798

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

799

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

800

Monosulfur monofluoride

²Π

C_∞v

801

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

802

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

803

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

804

SCl

sulfur monochloride

²Π

C_∞v

805

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

806

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

807

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

808

BrO

Bromine monoxide

²Π

C_∞v

809

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

810

BrO⁺

Bromine monoxide cation

811

SeF

Selenium monofluoride

²Π

C_∞v

812

SBr

Sulfur monobromide radical

813

SBr⁺

Sulfur monobromide cation

814

SeCl

Selenium monochloride

²Π

C_∞v

815

SeBr

Selenium monobromide

816

BrCl

Bromine monochloride

¹Σ

C_∞v

817

F₂

Fluorine diatomic

¹Σ_g

D_∞h

818

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

819

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

820

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

821

ClF⁺

clorine monofluoride cation

²Π

C_∞v

822

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

823

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

824

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

825

BrF

Bromine monofluoride

¹Σ

C_∞v

826

BrF^-

bromine fluoride anion

²Σ

C_∞v

827

BrF⁺

bromine fluoride cation

²Π

C_∞v

828

BrCl^-

bromine chloride anion

²Σ

C_∞v

829

BrCl⁺

bromine chloride cation

²Π

C_∞v

830

Br₂

Bromine diatomic

¹Σ_g

D_∞h

831

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

832

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

833

HCF

Fluoromethylene

¹A^'

C_s

834

HCF

Fluoromethylene

³A^"

C_s

835

HCCl

Chloromethylene

¹A^'

C_s

836

HCCl

Chloromethylene

³A^"

C_s

837

HSiF

fluorosilylene

838

HSiCl

Chlorosilylene

839

HSiBr

monobromosilylene

840

CHBr

bromomethylene

¹A^'

C_s

841

CHBr

bromomethylene

³A^"

C_s

842

HOF

Hypofluorous acid

¹A^'

C_s

843

DOCl

Hypochlorous acid-d

¹A^'

C_s

844

HOCl

hypochlorous acid

¹A^'

C_s

845

HOCl⁺

hypochlorous acid cation

846

HOBr

Hypobromous acid

¹A^'

C_s

847

HOBr⁺

Hypobromous acid cation

²A^"

C_s

848

F₂H⁺

Fluorine, protonated

¹A^'

C_s

849

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

850

ClFH⁺

Chlorine fluoride, F-protonated

851

FClH⁺

Chlorine fluoride, Cl-protonated

852

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

853

CH₂Br

bromomethyl radical

²A^'

C_s

854

CH₂Br

bromomethyl radical

855

CH₂F

fluoromethyl radical

²A

C_s

856

CH₂F⁺

fluoromethyl cation

857

CH₂Cl⁺

chloromethyl cation

858

CH₂Cl

chloromethyl radical

²A^'

C_s

859

CH₂Cl

chloromethyl radical

²B₁

C_2v

860

NH₂F

monofluoroamine

¹A^'

C_s

861

NH₂Cl

chloramine

¹A^'

C_s

862

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

863

CH₃F⁺

methyl fluoride cation

864

CD₃F

methylfluoride-d3

¹A₁

C_3v

865

CH₃F

Methyl fluoride

¹A₁

C_3v

866

CD₃Cl

methyl chloride d3

¹A₁

C_3v

867

CH₃Cl

Methyl chloride

¹A₁

C_3v

868

CH₃Cl⁺

Methyl chloride cation

869

SiH₃F

monofluorosilane

¹A₁

C_3v

870

SiH₃Cl

chlorosilane

¹A₁

C₁

871

CH₃Br

methyl bromide

¹A₁

C_3v

872

GeH₃F

monofluorogermane

873

GeH₃Cl

monochlorogermane

874

SiH₃Br

bromosilane

¹A₁

C_3v

875

NH₃Cl⁺

protonated monochloroammonia

876

CH₃ClH⁺

methyl chloride, protonated

877

NH₄Cl

Ammonium chloride

878

LiNe⁺

Lithium Neon cation

879

Ne₂

Neon diatomic

¹Σ_g

D_∞h

880

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

881

Ar₂

Argon diatomic

¹S_g

D_∞h

882

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

883

Li₃

Lithium trimer

²B₂

C_2v

884

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

885

C₃

carbon trimer

¹Σ_g

D_∞h

886

C₃

carbon trimer

¹A₁

C_2v

887

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

888

SiC₂

Silicon dicarbide

889

C₃H₃

cyclopropenyl radical

²A^'

C_s

890

C₃H₃

Propargyl radical

²B₁

C_s

891

C₃H₃^-

Propargyl anion

¹A^'

C_s

892

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

893

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

894

C₃H₄

cyclopropene

¹A₁

C_2v

895

CH₂CCH₂

allene

¹A₁

D_2d

896

CH₃CCH

propyne

¹A^'

C_3v

897

C₃H₅

Allyl radical

²A₂

C_2v

898

C₃H₅⁺

Allyl cation

¹A₁

C_2v

899

CH₃CHCH

1-propenyl radical

²A^'

C_s

900

C₃H₆

Cyclopropane

¹A₁^'

D_3h

901

CH₂CHCH₃

Propene

¹A^'

C_s

902

C₃H₇

n-Propyl radical

²A^"

C₁

903

C₃H₇⁺

cyclopropane, protonated

904

CH₃CHCH₃

Isopropyl radical

²A

C₂

905

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

906

C₃H₈

Propane

¹A₁

C_2v

907

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

908

Si₃H₈

trisilane

909

LiCN

lithium cyanide

¹Σ

C*V LiCN

910

LiCN

lithium cyanide

¹A^'

C_s

911

LiCN

lithium cyanide

¹Σ

C*V LiNC

912

NaCN

Sodium Cyanide

¹Σ

C_∞v

913

NaCN

Sodium Cyanide

¹A

C_s

914

NaCN

Sodium Cyanide

¹Σ

C_∞v

915

ZnCN

Zinc monocyanide

²Σ

C_∞v

916

ZnNC

Zinc isocyanide

²Σ

C_∞v

917

AlCN

Aluminum monocyanide

918

AlNC

Aluminum isocyanide

919

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

920

CNN

Diazocarbene

921

NCN

Cyanoimidogen

³Σ_g

D_∞h

922

NCN

Cyanoimidogen

¹Σ_g

D_∞h

923

N₃

azide radical

²Π_g

D_∞h

924

N₃^-

azide anion

¹Σ_G

D_∞h

925

N₃⁺

azide cation

³Σ_g

D_∞h

926

N₃⁺

azide cation

³Σ

C_∞v

927

HCCN

cyanomethylene

³A^"

C_s

928

HCCN

cyanomethylene

³Σ

C_∞v

929

HCCN

cyanomethylene

930

HN₃

hydrogen azide

¹A^'

C_s

931

HN₃⁺

Hydrazoic acid cation

932

HNCNH

diiminomethane

¹A

C₂

933

CH₂N₂

diazirine

¹A₁

C_2v

934

CH₂NN

diazomethane

¹A₁

C_2v

935

NH₂CN

cyanamide

¹A^'

C_s

936

NH₂CN

cyanamide

¹A₁

C_2v

937

HNNNH⁺

1,2-Triazadienium

938

NH₂NN⁺

hydrazoic acid, protonated

939

CH₃CN

Acetonitrile

¹A₁

C_3v

940

CH₃CN^-

acetonitrile anion

²A^'

C_s

941

CH₃CN⁺

Acetonitrile cation

²E

C_3v

942

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

943

CH₃NC

methyl isocyanide

¹A₁

C_3v

944

CHNCH₂

2H-Azirine

945

CHNHCH

1H-Azirine

946

H₂CCNH

Ethenimine

947

H₂CNCH

methyleneaminomethylene

948

HCCNH₂

Ethynamine

949

HCNCH₂⁺

2H-Azirine cation

950

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

951

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

952

NH₂CNH⁺

cyanamide, cn protonated

953

NH₃CN⁺

cyanamide, amine protonated

954

CH₂CHNH

vinylazine

²A^"

CS cis

955

CH₂CHNH

vinylazine

²A^"

CS trans

956

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

957

NHCHNH₂

aminomethanimine

¹A

C₁

958

C₂H₅N

Aziridine

¹A^'

C₁

959

CH₂CHNH₂

aminoethene

¹A

C₁

960

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

961

CH₃CHNH

ethanimine

¹A^'

CS NH up

962

CH₃CHNH

ethanimine

¹A^'

CS NH down

963

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

964

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

965

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

966

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

967

CH₃CH₂NH₂

Ethylamine

968

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

969

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

970

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

971

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

972

Li₂O

dilithium oxide

¹Σ_g

D_∞h

973

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

974

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

975

Li₂S

dilithium sulfide

¹A₁

C_2v

976

Na₂O

disodium monoxide

¹Σ_g

Linear

977

Na₂O

disodium monoxide

¹A₁

C_2v

978

Na₂S

Sodium sulfide

979

Na₂S

Sodium sulfide

980

LiO₂

Lithium dioxide

981

NaO₂

Sodium superoxide

982

CCO

Dicarbon monoxide

³Σ

C_∞v

983

CCO

Dicarbon monoxide

¹Π

C_∞v

984

CNO^-

fulminate

¹Σ

C_∞v

985

NCO

isocyanato radical

²Π

C_∞v

986

NCO^-

cyanate

¹Σ

C_∞v

987

SCN

thiocyanato radical

²Π

C_∞v

988

SCN^-

thiocyanide anion

¹Σ

C_∞v

989

BO₂

Boron dioxide

²A^'

D_∞h

990

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

991

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

992

N₂O

Nitrous oxide

¹Σ

C_∞v

993

N₂O^-

Nitrous oxide anion

²A^'

C_s

994

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

995

NNS

Nitrogen sulfide

¹Σ

C_∞v

996

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

997

CO₂

Carbon dioxide

¹Σ_g

D_∞h

998

CO₂^-

Carbon dioxide anion

²A₁

C_2v

999

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1000

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1001

OCS

Carbonyl sulfide

¹Σ

C_∞v

1002

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1003

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1004

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1005

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1006

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1007

TiO₂

Titanium dioxide

¹A₁

C_2v

1008

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1009

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1010

OCSe

Carbonyl selenide

¹Σ

C_∞v

1011

SCSe

Carbon sulfide selenide

1012

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1013

CSe₂

Carbon diselenide

¹A₁

D_∞h

1014

NO₂

Nitrogen dioxide

²A₁

C_2v

1015

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1016

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1017

NSO

sulfinyl amidogen

1018

PO₂

Phosphorus dioxide

²A₁

C_2v

1019

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1020

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1021

SNO

Nitrogen oxide sulfide

1022

AsO₂

Aresenic dioxide

²A₁

C_2v

1023

O₃

Ozone

¹A₁

C_s

1024

O₃^-

Ozone anion

²B₁

C_2v

1025

O₃⁺

Ozone cation

²A₁

C_2v

1026

SO₂

Sulfur dioxide

¹A₁

C_2v

1027

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1028

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1029

SSO

Disulfur monoxide

¹A^'

C_s

1030

S₃

Sulfur trimer

¹A₁

C_2v

1031

S₃

Sulfur trimer

1032

S₃^-

Sulfur trimer anion

²B₁

C_2v

1033

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1034

SeO₂

Selenium dioxide

¹A₁

C_2v

1035

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1036

HCCO

ketenyl radical

²Π

C_∞v

1037

HCCO

ketenyl radical

²A^"

C_s

1038

HCNO

fulminic acid

¹Σ

C_∞v

1039

HCNO

fulminic acid

¹A^'

C_s

1040

HNCO

Isocyanic acid

¹A^'

C_s

1041

HOCN

cyanic acid

¹A^'

C_s

1042

HNCS

Isothiocyanic acid

1043

HSCN

thiocyanic acid

¹A^'

C_s

1044

HCO₂^-

formate anion

¹A₁

C_2v

1045

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1046

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1047

HCOO

formate neutral radical

²A^'

C_s

1048

HOCO

Hydrocarboxyl radical

¹A^'

cis

1049

HOCO

Hydrocarboxyl radical

¹A^'

trans

1050

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1051

HNO₂

Nitrous acid

¹A^'

C_s

1052

HNO₂⁺

nitrous acid cation

²A^'

C_s

1053

O₃H⁺

protonated ozone

¹A^'

C_s

1054

O₃H⁺

protonated ozone

1055

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1056

C₂H₂O

Oxirene

¹A₁

C_2v

1057

CH₂CO

Ketene

¹A₁

C_2v

1058

CH₂CO⁺

Ketene cation

²B₁

C_2v

1059

HCCOH

ethynol

¹A^'

C_s

1060

CH₂CS

Thioketene

1061

Be(OH)₂

Beryllium hydroxide

1062

Be(OH)₂

Beryllium hydroxide

1063

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1064

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1065

NH₂NO

Nitrosamide

¹A

C₁

1066

CH₂O₂

Dioxirane

¹A₁

C_2v

1067

H₂COO

Dioxymethyl radical

²A^'

C_s

1068

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1069

HCOOH

Formic acid

¹A^'

C_s

1070

HCOOH

Formic acid

1071

H₂O₃

Hydrogen trioxide

¹A

C₂

1072

HSSSH

trisulfane

¹A

C₂

1073

HSSSH

trisulfane

¹A^'

C_s

1074

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1075

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1076

BH₃CO

Borane carbonyl

¹A₁

C_3v

1077

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1078

CH₂CHO

Vinyloxy radical

²A^"

C_s

1079

CH₂COH⁺

ketene, protonated

1080

CH₃CO

Acetyl radical

²A^'

C_s

1081

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1082

CH₂NOH

formaldoxime

¹A^'

C_s

1083

CH₃NO

nitrosomethane

¹A^'

C_s

1084

CHONH₂

formamide

¹A^'

Planar

1085

CHONH₂

formamide

¹A

Non-Planar

1086

CNOH₃

1,2-oxaziridine

¹A

C₁

1087

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1088

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1089

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1090

CHSNH₂

thioformamide

1091

NHCHSH

Methanimidothioic acid

1092

CH₂OOH

CH2OOH radical

²A

C₁

1093

CH₃OO

methylperoxy radical

²A^"

C_s

1094

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1095

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1096

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1097

C₂H₄O⁺

ethylene oxide cation

1098

CH₂CHOH

ethenol

¹A^'

C_s

1099

CH₃CHO

Acetaldehyde

¹A^'

C_s

1100

CH₃CHO⁺

acetaldehyde cation

1101

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1102

C₂H₄S

Thiirane

¹A₁

C_2v

1103

CH₂CHSH

Ethenethiol

1104

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1105

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1106

NH₂CHOH⁺

Formamide, O-protonated

1107

CH₂(OH)₂

methanediol

¹A

C₂

1108

CH₃OOH

Methyl peroxide

¹A

C₁

1109

CH₃SSH

Hydrogen methyl disulfide

1110

HSCH₂SH

Methanedithiol

1111

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1112

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1113

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1114

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1115

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1116

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1117

CH₃OCH₂

methoxymethyl radical

²A

C₁

1118

NH₂CH₂OH

aminomethanol

1119

CH₃CH₂OH

Ethanol

¹A^'

C_s

1120

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1121

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1122

CH₃CH₂SH

ethanethiol

¹A

C₁

1123

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1124

CH₃SCH₃⁺

dimethyl sulfide cation

1125

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1126

CuF₂

Copper difluoride

²Π_g

D_∞h

1127

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1128

FCN

Cyanogen fluoride

¹Σ

C_∞v

1129

ClCN

chlorocyanogen

¹Σ

C_∞v

1130

BrCN

Cyanogen bromide

¹Σ

C_∞v

1131

FBO

Boron monofluoride monoxide

1132

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1133

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1134

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1135

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1136

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1137

BeBr₂

Beryllium bromide

1138

CaBr₂

Calcium dibromide

1139

FCO

Carbonyl fluoride

²A^'

C_s

1140

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1141

ClCO

carbonyl monochloride

²A^'

C_s

1142

BF₂

Boron difluoride radical

²A₁

C_2v

1143

FNO

Nitrosyl fluoride

¹A^'

C_s

1144

ClNO

Nitrosyl chloride

¹A^'

C_s

1145

FNS

Thionitrosyl fluoride

¹A^'

C_s

1146

FSN

Thiazyl fluoride

¹A^'

C_s

1147

OPCl

Phosphorus oxychloride

1148

BrNO

Nitrosyl bromide

¹A^'

C_s

1149

CF₂

Difluoromethylene

¹A₁

D_∞h

1150

CF₂

Difluoromethylene

³B₁

C_2v

1151

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1152

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1153

CFCl

chlorofluoromethylene

¹A^'

C_s

1154

SiF₂

Silicon difluoride

¹A₁

C_2v

1155

SiF₂

Silicon difluoride

³B₁

C_2v

1156

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1157

CCl₂

dichloromethylene

¹A₁

C_2v

1158

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1159

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1160

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1161

GeF₂

Germanium difluoride

¹A₁

C_2v

1162

GeCl₂

Germanium dichloride

¹A₁

C_2v

1163

CBr₂

dibromomethylene

¹A₁

C_2v

1164

CBr₂

dibromomethylene

³B₁

C_2v

1165

FOO

Dioxygen monofluoride radical

²A^"

C_s

1166

FOO⁺

Fluorine dioxide cation

1167

ClOO

chloroperoxy radical

²A^"

C_s

1168

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1169

OClO

Chlorine dioxide

²B₁

D_∞h

1170

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1171

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1172

ClSO

Sulfur chloride oxide

²A^"

C_s

1173

ClS₂

Sulfur chloride

²A^"

C_s

1174

BrOO

Bromine dioxide

1175

OBrO

Bromine dioxide radical

²B₁

C_2v

1176

NF₂

Difluoroamino radical

²B₁

C_2v

1177

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1178

PF₂

Phosphorus difluoride

1179

PF₂⁺

Phosphorus difluoride cation

1180

FClO

chlorosyl fluoride

¹A^'

C_s

1181

F₂O

Difluorine monoxide

¹A₁

C_2v

1182

ClOF

Chlorine hypofluorite

¹A^'

C_s

1183

SF₂

sulfur difluoride

¹A₁

C_2v

1184

SF₂^-

sulfur difluoride anion

²A^'

C_s

1185

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1186

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1187

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1188

SCl₂

Sulfur dichloride

¹A₁

C_2v

1189

SeF₂

Selenium difluoride

1190

BrOCl

Bromine hypochlorite

¹A^'

C_s

1191

SeCl₂

Selenium Dichloride

1192

SBr₂

Sulfur dibromide

1193

SeBr₂

Selenium dibromide

1194

BrOBr

Bromine oxide

¹A₁

C_2v

1195

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1196

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1197

Br₃^-

tribromide anion

1198

SFCl

Sulfur chloride fluoride

1199

HCCF

Fluoroacetylene

¹Σ

C_∞v

1200

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1201

HCCCl

Chloroacetylene

¹Σ

C_∞v

1202

HCCBr

bromoacetylene

¹Σ

C_∞v

1203

HFCO

formyl fluoride

¹A^'

C_s

1204

HFCO⁺

formyl fluoride cation

²A^'

C_s

1205

COHCl

Formyl chloride

¹A^'

C_s

1206

COHBr

Formyl bromide

¹A^'

C_s

1207

BHF₂

Difluoroborane

¹A₁

C_2v

1208

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1209

CHCl₂

dichloromethyl radical

²B₁

C_2v

1210

CHCl₂

dichloromethyl radical

²A^'

C_s

1211

CHF₂

difluoromethyl radical

²A

C_s

1212

CHF₂⁺

difluoromethyl cation

1213

CHFCl

Chlorofluoromethyl radical

1214

CHFCl⁺

Chlorofluoromethyl cation

1215

CHCl₂⁺

dichloromethyl cation

1216

CHBr₂

dibromomethyl radical

1217

HOClO

Chlorous acid

¹A

C₁

1218

NHF₂

difluoramine

1219

NHCl₂

dichloroamine

1220

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1221

CH₂FCl

fluorochloromethane

¹A^'

C_s

1222

SiH₂F₂

difluorosilane

1223

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1224

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1225

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1226

CH₂Br₂

dibromomethane

¹A₁

C_2v

1227

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1228

CH₃MgBr

Methyl Magnesium Bromide

1229

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1230

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1231

C₂H₃Br

vinyl bromide

¹A^'

C_s

1232

CH₂FOH

fluoromethanol

1233

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1234

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1235

CHClCH₃

1-chloroethyl radical

²A

C₁

1236

C₂H₅F

fluoroethane

¹A^'

C_s

1237

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1238

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1239

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1240

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1241

C₄

Carbon tetramer

³Σ_g

D_∞h

1242

C₄

Carbon tetramer

1243

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1244

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1245

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1246

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1247

C₄H₄

cyclobutadiene

¹A_g

D_2h

1248

C₄H₄

Tetrahedrane

1249

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1250

C₄H₆

1-Methylcyclopropene

¹A

C₁

1251

C₄H₆

Cyclobutene

¹A₁

C_2v

1252

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1253

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1254

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1255

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1256

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1257

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1258

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1259

C₄H₈

methylcyclopropane

¹A^'

C_s

1260

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1261

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1262

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1263

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1264

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1265

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1266

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1267

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1268

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1269

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1270

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1271

Li₃N

trilithium nitride

¹A^'

D_3h

1272

Li₃N

trilithium nitride

¹A₁

C_3v

1273

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1274

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1275

P₄

Phosphorus tetramer

¹A₁

T_d

1276

As₄

Arsenic tetramer

¹A₁

T_d

1277

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1278

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1279

H₂CNCN

cyanamide, methylene

1280

HNCCNH

Ethenediimine

1281

C₃H₃N

acrylonitrile

¹A^'

C_s

1282

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1283

CH₃N₃

methyl azide

¹A^'

C_s

1284

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1285

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1286

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1287

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1288

CH₅N₃

Guanidine

¹A

C₁

1289

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1290

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1291

H₂NCHCHNH₂

diaminoethylene

1292

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1293

CH₆N₃⁺

guanidinium

¹A₁

D₃

1294

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1295

CH₇N₃

triaminomethane

1296

C₄H₈

cyclobutane

¹A₁

D_2d

1297

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1298

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1299

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1300

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1301

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1302

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1303

N(SiH₃)₃

trisilylamine

1304

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1305

(CH₃)₃NH⁺

protonated trimethyl amine

1306

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1307

Na₂O₂

disodium dioxide

1308

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1309

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1310

ONNO

NO dimer

¹A_g

trans C2H

1311

ONNO

NO dimer

¹A₁

cis C2V

1312

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1313

CO₃^--

carbonate

¹A₁^'

D_3h

1314

CS₃^--

Carbonotrithioate

1315

NO₃

Nitrogen trioxide

²B₂

one long, two short

1316

NO₃^-

nitrate anion

¹A₁^'

D_3h

1317

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1318

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1319

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1320

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1321

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1322

SO₃^--

Sulfate dianion

1323

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1324

SeO₃

selenium trioxide

¹A₁^'

D_3h

1325

S₄

Sulfur tetramer

1326

S₄

Sulfur tetramer

1327

S₄

Sulfur tetramer

1328

HCO₃^-

bicarbonate anion

1329

HNO₃

Nitric acid

¹A^'

C_s

1330

HSO₃

Hydroxysulfonyl radical

²A

C₁

1331

NH₂NO₂

nitramide

¹A^'

C_s

1332

C₃H₂O

Propadienal

1333

C₃H₂O

Propadienal

1334

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1335

H₂CO₃

Carbonic acid

¹A₁

C_2v

1336

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1337

H₂SO₃

Sulfurous acid

¹A^'

C_s

1338

CH₃NCO

methylisocyante

1339

HOCH₂CN

cyanomethanol

1340

CH₃COO^-

acetate anion

¹A^'

eclipsed

1341

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1342

CH₃ONO

Methyl nitrite

¹A^'

C₁

1343

NH₂COOH

Carbamic acid

¹A^'

C_s

1344

NH₂COOH

Carbamic acid

¹A

C₁

1345

H₃BO₃

Boric acid

¹A^'

C_3h

1346

H₃AlO₃

Aluminum hydroxide

1347

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1348

C₃H₄O

allenol

¹A^'

C_s

1349

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1350

CH₂CHCHO

Acrolein

¹A^'

C_s

1351

CH₂CHCHO

Acrolein

1352

NH₂CONH₂

Urea

¹A

C₂

1353

NH₂CONH₂

Urea

¹A^'

C_s

1354

NH₂CONH₂

Urea

¹A₁

C_2v

1355

NH₂CSNH₂

Thiourea

¹A

C₂

1356

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1357

CH₃COOH

Acetic acid

¹A^'

C_s

1358

CH₃OCHO

methyl formate

¹A^'

C_s

1359

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1360

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1361

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1362

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1363

CH₂C(OH)NH₂

1-amino vinyl alchohol

1364

CH₃C(OH)=NH

Ethaninidic acid

1365

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1366

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1367

CH₃CONH₂

Acetamide

¹A^'

C₁

1368

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1369

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1370

CH₃CSNH₂

Ethanethioamide

1371

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1372

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1373

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1374

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1375

C₃H₅OH

Cyclopropanol

¹A

C₁

1376

C₃H₆O

2-Propen-1-ol

¹A

C₁

1377

C₃H₆O

Acetone enol

¹A^'

C_s

1378

C₃H₆O

Oxetane

¹A₁

C_2v

1379

C₃H₆O

Oxetane

¹A^'

C_s

1380

C₃H₆O

Propylene oxide

¹A

C₁

1381

CH₃CH₂CHO

Propanal

¹A^'

C_s

1382

CH₃COCH₃

Acetone

¹A₁

C_2v

1383

CH₃COCH₃^-

acetone anion

²A^'

C_s

1384

C₃H₆S

Thietane

¹A^'

C_s

1385

C₃H₆S

Thiirane, methyl-

¹A

C₁

1386

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1387

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1388

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1389

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1390

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1391

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1392

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1393

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1394

C₃H₇OH

1-Propanol

¹A^'

C_s

1395

C₃H₇OH

1-Propanol

1396

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1397

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1398

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1399

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1400

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1401

Li₂F₂

Lithium fluoride dimer

1402

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1403

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1404

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1405

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1406

FNO₂

Nitryl fluoride

¹A₁

C_2v

1407

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1408

ClNO₂

Nitryl chloride

¹A₁

C_2v

1409

ClONO

chlorine nitrite

¹A^'

CS cis

1410

BrONO

Bromine nitrite

¹A^'

CS trans

1411

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1412

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1413

CF₂O

Carbonic difluoride

¹A₁

C_2v

1414

CF₂O⁺

Carbonic difluoride cation

1415

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1416

CCl₂O

Phosgene

¹A₁

C_2v

1417

Cl₂CS

Thiophosgene

¹A₁

C_2v

1418

COBr₂

Carbonic dibromide

¹A₁

C_2v

1419

BF₃

Borane, trifluoro-

¹A^'

D_3h

1420

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1421

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1422

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1423

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1424

BF₃⁺

boron trifluoride cation

1425

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1426

BClF₂

Chlorodifluoroborane

1427

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1428

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1429

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1430

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1431

BCl₃⁺

Boron Trichloride cation

1432

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1433

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1434

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1435

BBr₃

Boron tribromide

¹A₁^'

D_3h

1436

ClO₃^-

chlorate anion

¹A₁

C_3v

1437

CF₃

Trifluoromethyl radical

²A₁

C_3v

1438

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1439

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1440

CF₂Cl

difluorochloromethyl radical

1441

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1442

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1443

CFCl₂

dichlorofluoromethyl radical

1444

CCl₃

Trichloromethyl radical

²A₁

C₃

1445

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1446

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1447

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1448

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1449

CBr₃

tribromomethyl radical

1450

FOOF

Perfluoroperoxide

¹A

C₂

1451

ClO₂F

Chloryl fluoride

¹A^'

C_s

1452

F₂SO

Thionyl Fluoride

¹A^'

C_s

1453

ClOOCl

Dichlorine dioxide

¹A

C₂

1454

FSSF

Difluorodisulfane

¹A

C₂

1455

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1456

SOCl₂

thionyl chloride

¹A^'

C_s

1457

SSCl₂

Thiothionyl chloride

1458

SeOCl₂

selenium oxychloride

¹A^'

C_s

1459

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1460

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1461

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1462

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1463

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1464

NCl₃

nitrogen trichloride

¹A₁

C_3v

1465

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1466

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1467

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1468

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1469

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1470

ClSSCl

Disulfur dichloride

¹A

C₂

1471

SF₃

Sulfur trifluoride

²A^'

C_s

1472

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1473

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1474

BrF₃

Bromine trifluoride

¹A₁

C_2v

1475

HClO₃

Chloric Acid

¹A^'

C_s

1476

HClO₃

Chloric Acid

¹A

C₁

1477

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1478

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1479

SiHF₃

trifluorosilane

1480

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1481

CDCl₃

trichloromethane-d

¹A₁

C_3v

1482

CHCl₃

Chloroform

¹A₁

C_3v

1483

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1484

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1485

CHFClBr

fluorochlorobromomethane

¹A

C₁

1486

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1487

CHBr₂F

dibromofluoromethane

1488

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1489

CHBr₃

bromoform

¹A₁

C_3v

1490

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1491

AsF₃H⁺

Arsenic trifluoride, protonated

1492

C₂H₂F₂

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

¹A_g

C_2h

1493

C₂H₂F₂

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

¹A₁

C_2v

1494

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1495

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1496

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1497

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1498

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1499

CHClCHCl

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

¹A_g

C_2h

1500

CHClCHCl

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

¹A₁

C_2v

1501

CHBrCHBr

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

1502

CHBrCHBr

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

1503

CH₃COF

Acetyl fluoride

¹A^'

NULL

1504

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1505

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1506

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1507

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1508

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1509

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1510

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1511

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1512

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1513

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1514

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1515

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1516

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1517

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1518

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1519

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1520

CH₂CHCH₂F

Allyl Fluoride

1521

CH₂CHCH₂F

Allyl Fluoride

1522

CH₃CHCHF

trans-1-Fluoro-1-propene

1523

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1524

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1525

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1526

CH₂FCH₂OH

2-fluoroethanol

1527

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1528

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1529

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1530

CH₂FCH₂CH₃

1-Fluoropropane

1531

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1532

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1533

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1534

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1535

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1536

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1537

B₅H₉

pentaborane9

1538

C₅H₄

pentatetraene

1539

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1540

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1541

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1542

C₅H₆

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

¹A^'

C_s

1543

C₅H₆

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

¹A^'

C_s

1544

C₅H₆

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

¹A^'

C_s

1545

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1546

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1547

C₅H₆

Propellane

¹A₁

D_3h

1548

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1549

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1550

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1551

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1552

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1553

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1554

C₅H₈

1,4-Pentadiene

¹A

C₂

1555

C₅H₈

1-pentyne

¹A^'

C_s

1556

C₅H₈

2,3-Pentadiene

¹A

C₁

1557

C₅H₈

Bicyclo[1.1.1]pentane

1558

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1559

C₅H₈

Cyclopentene

¹A^'

C_s

1560

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1561

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1562

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1563

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1564

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1565

C₅H₁₀

Cyclopentane

¹A

C₁

1566

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1567

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1568

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1569

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1570

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1571

C₅H₁₂

Pentane

¹A₁

C_2v

1572

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1573

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1574

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1575

C₃H₂N₂

Malononitrile

¹A₁

C_s

1576

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1577

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1578

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1579

C₄H₄N

pyrrolide radical

²A₂

C_2v

1580

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1581

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1582

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1583

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1584

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1585

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1586

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1587

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1588

C₄H₅N

Pyrrole

¹A₁

C_2v

1589

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1590

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1591

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1592

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1593

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1594

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1595

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1596

C₅H₈

Spiropentane

¹A₁

D_2d

1597

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1598

C₄H₉N

Pyrrolidine

¹A^'

C_s

1599

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1600

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1601

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1602

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1603

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1604

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1605

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1606

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1607

B₂O₃

diboron trioxide

1608

B₂O₃

diboron trioxide

1609

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1610

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1611

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1612

PO₄^---

phosphate

¹A₁

T_d

1613

SO₄^--

sulfate

¹A₁

T_d

1614

HOONO₂

peroxy nitric acid

¹A

C₁

1615

HSO₄^-

bisulfate anion

¹A^'

C_s

1616

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1617

CHOCOOH

oxo acetic acid

¹A^'

C_s

1618

CHOOCHO

diformyl ether

1619

H₂SO₄

Sulfuric acid

¹A

C₁

1620

H₂SeO₄

Selenic acid

¹A

C₂

1621

C₃H₃NO

Isoxazole

¹A^'

C_s

1622

C₃H₃NO

Oxazole

¹A^'

C_s

1623

C₃H₃NS

Thiazole

1624

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1625

H₃PO₄

Phosphoric Acid

¹A

C₃

1626

C₄H₄O

Furan

¹A₁

C₂

1627

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1628

C₄H₄S

Thiophene

¹A₁

C_2v

1629

C₄H₄Se

selenophene

1630

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1631

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1632

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1633

C₃H₄O₂

propanedial

¹A

C₁

1634

C₃H₄O₂

propenalol

¹A^'

C_s

1635

HOCHCCHOH

allenediol

¹A

C₂

1636

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1637

C₂H₄O₃

trioxolane124

¹A

C₂

1638

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1639

CH₂CHCONH₂

Acrylamide

¹A

C_s

1640

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1641

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1642

H₂NCH₂COOH

Glycine

¹A^'

C_s

1643

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1644

C₄H₆O

cis-2-butenal

¹A

C_s

1645

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1646

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1647

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1648

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1649

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1650

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1651

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1652

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1653

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1654

CH₂CHSCHCH₂

Divinyl sulfide

1655

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1656

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1657

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1658

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1659

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1660

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1661

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1662

C₃H₇NO

dimethylformamide

¹A^'

C_s

1663

C₃H₇NO

Propanamide

¹A^'

C₁

1664

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1665

C₄H₈O

Cyclobutanol

¹A^'

C₁

1666

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1667

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1668

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1669

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1670

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1671

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1672

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1673

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1674

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1675

C₃H₈O₂

Propylene glycol

¹A

C₁

1676

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1677

C₄H₁₀O

1-Butanol

¹A^'

C_s

1678

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1679

C₄H₁₀O

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

¹A

C₁

1680

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1681

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1682

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1683

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1684

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1685

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1686

C₄H₉SH

1-Butanethiol

1687

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1688

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1689

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1690

FNO₃

Fluorine nitrate

¹A^'

C_s

1691

ClONO₂

Chlorine nitrate

¹A^'

C_s

1692

BrONO₂

Bromine nitrate

¹A^'

C_s

1693

ClO₄^-

perchlorate anion

¹A₁

T_d

1694

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1695

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1696

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1697

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1698

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1699

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1700

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1701

CF₄

Carbon tetrafluoride

¹A₁

T_d

1702

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1703

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1704

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1705

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1706

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1707

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1708

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1709

CCl₄

Carbon tetrachloride

¹A₁

T_d

1710

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1711

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1712

CBrCl₂F

bromodichlorofluoromethane

1713

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1714

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1715

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1716

CBr₂ClF

dibromochlorofluoromethane

1717

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1718

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1719

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1720

CBr₄

Carbon tetrabromide

¹A₁

T_d

1721

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1722

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1723

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1724

SeF₄

Selenium tetrafluoride

1725

SCl₄

Sulfur tetrachloride

1726

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1727

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1728

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1729

HClO₄

perchloric acid

¹A

C_s

1730

HSO₃F

Fluorosulfonic acid

¹A

C₁

1731

CF₃OH

trifluoromethanol

¹A^'

C_s

1732

CH₂ClCCCl

1,3-dichloropropyne

1733

CHCl₂CCH

3,3-dichloropropyne

1734

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1735

CHCl₂CHO

dichloroacetaldehyde

1736

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1737

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1738

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1739

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1740

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1741

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1742

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1743

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1744

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1745

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1746

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1747

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1748

CH₂FCH₂CH₂F

1,3-difluoropropane

1749

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1750

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1751

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1752

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1753

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1754

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1755

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1756

CH₃CClCHCH₃

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

¹A^'

C_s

1757

CH₃CClCHCH₃

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

¹A^'

C_s

1758

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1759

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1760

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1761

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1762

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1763

C₂H₂N₂O

Furazan

1764

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1765

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1766

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1767

C₆H₄

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

¹A_g

C_s

1768

C₆H₄

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

¹A₁

C_2v

1769

C₆H₄

Benzyne

¹A₁

C_2v

1770

C₆H₅

phenyl

²A₁

C_2v

1771

C₆H₅^-

phenyl anion

¹A₁

C_2v

1772

C₆H₆

Prismane

1773

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1774

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1775

C₆H₆

Benzene

¹A_1g

D_6h

1776

C₆H₆

Benzvalene

¹A₁

C_2v

1777

C₆H₆

Dewar Benzene

1778

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1779

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1780

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1781

C₆H₈

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

¹A_g

C_s

1782

C₆H₈

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

¹A^'

C_2h

1783

C₆H₈

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

¹A₁

C_2v

1784

C₆H₈

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

¹A₁

C_2v

1785

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1786

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1787

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1788

C₆H₈

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

¹A_g

D_2h

1789

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1790

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1791

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1792

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1793

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1794

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1795

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1796

C₆H₁₀

1-Hexyne

¹A^'

C_s

1797

C₆H₁₀

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

¹A_g

C_2h

1798

C₆H₁₀

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

¹A^'

C_s

1799

C₆H₁₀

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

¹A^'

C_s

1800

C₆H₁₀

2-Hexyne

¹A^'

C₁

1801

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1802

C₆H₁₀

cyclohexene

¹A

C₂

1803

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1804

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1805

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1806

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1807

C₆H₁₂

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

¹A^'

C_s

1808

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1809

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1810

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1811

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1812

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1813

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1814

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1815

C₆H₁₂

Cyclohexane

¹A

twist boat

1816

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1817

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1818

C₆H₁₂

hex-1-ene

¹A^'

C_s

1819

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1820

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1821

C₆H₁₄

Hexane

¹A_g

C_2h

1822

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1823

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1824

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1825

N₃P₃

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

1826

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1827

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1828

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1829

CH₃N₅

5-Aminotetrazole

¹A

C₁

1830

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1831

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1832

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1833

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1834

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1835

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1836

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1837

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1838

C₅H₅N

Pyridine

¹A₁

C_2v

1839

B₃N₃H₆

borazine

¹A₁^'

D_3h

1840

C₆H₆

Fulvene

¹A₁

C_2v

1841

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1842

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1843

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1844

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1845

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1846

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1847

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1848

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1849

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1850

C₅H₉N

Pentanenitrile

¹A^'

C_s

1851

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1852

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1853

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1854

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1855

C₅H₁₁N

Piperidine

¹A^'

NH axial

1856

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1857

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1858

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1859

C₂O₄^--

oxalate anion

¹A₁

D_2d

1860

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1861

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1862

C₃H₂O₃

vinylene carbonate

1863

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1864

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1865

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1866

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1867

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1868

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1869

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1870

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1871

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1872

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1873

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1874

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1875

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1876

C₄H₅NS

4-Methylthiazole

¹A

C₁

1877

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1878

C₅H₆O

2H-Pyran

1879

C₅H₆O

2-methylfuran

¹A^'

C_s

1880

C₅H₆O

3-Methylfuran

¹A^'

C_s

1881

C₅H₆O

Pentadienal

1882

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1883

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1884

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1885

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1886

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1887

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1888

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1889

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1890

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1891

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1892

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1893

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1894

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1895

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1896

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1897

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1898

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1899

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1900

C₄H₇NO

Methacrylamide

¹A

C₁

1901

C₄H₇NO

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

¹A^'

C₁

1902

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1903

C₃H₇ONO

Propyl nitrite

¹A

C₁

1904

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1905

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1906

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1907

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1908

NH₂COOC₂H₅

Urethane

¹A

C₁

1909

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1910

C₅H₈O

Cyclopentanone

¹A

C₂

1911

C₅H₈O

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

¹A

C₁

1912

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1913

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1914

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1915

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1916

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1917

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1918

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1919

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1920

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1921

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1922

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1923

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1924

C₄H₉NO

Butanamide

¹A

C₁

1925

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1926

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1927

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1928

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1929

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1930

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1931

C₅H₁₀O

Cyclopentanol

¹A

C₁

1932

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1933

C₅H₁₀O

Pentanal

¹A^'

C₁

1934

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1935

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1936

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1937

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1938

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1939

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1940

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1941

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1942

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1943

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1944

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1945

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1946

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1947

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1948

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1949

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1950

C₅H₁₂O

2-Pentanol

¹A

C₁

1951

C₅H₁₂O

3-Pentanol

¹A

C₁

1952

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1953

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1954

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1955

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1956

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1957

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1958

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1959

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1960

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1961

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1962

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1963

C₅H₁₂S

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

¹A^'

C₁

1964

C₄F₂

difluorobutadiyne

1965

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1966

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1967

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1968

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1969

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1970

C₂ClF₃

Ethene, chlorotrifluoro-

1971

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1972

CFClCClF

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

¹A_G

C_2h

1973

CFClCFCl

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

¹A₁

C_2v

1974

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1975

C₂Br₄

tetrabromoethene

1976

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1977

SiF₅^-

silicon pentafluoride anion

1978

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1979

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1980

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1981

SF₅

Sulfur pentafluoride

²A₁

C_4v

1982

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1983

BrF₅

bromine pentafluoride

¹A₁

C_4v

1984

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1985

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1986

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1987

CHFClCHClF

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

¹A_G

C_i

1988

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1989

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1990

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1991

CHFClCHFCl

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

¹A

C₂

1992

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1993

CHCl₂CHCl₂

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

1994

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1995

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1996

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1997

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1998

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1999

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2000

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2001

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2002

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2003

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2004

C₄H₈Cl₂

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

¹A_g

C_i

2005

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2006

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2007

C₄H₈O₂

Butanoic acid

¹A

C₁

2008

C₆H₅CH₂

benzyl radical

²B₁

C_s

2009

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2010

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2011

C₆H₅CH₃

toluene

¹A^'

C_s

2012

C₇H₈

Norbornadiene

¹A₁

C_2v

2013

C₇H₁₂

Norbornane

¹A₁

C_2v

2014

C₇H₁₄

cycloheptane

¹A

C₂

2015

C₇H₁₆

2-methylhexane

¹A

C₁

2016

C₇H₁₆

heptane

¹A₁

C_2v

2017

CH(CN)₃

tricyanomethane

2018

HN=C=C(CN)₂

Dicyanoketenimine

2019

C₆H₅NH₂

aniline

¹A^'

C_s

2020

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2021

C₆H₁₃N

cyclohexanamine

¹A

C₁

2022

C₆H₁₅N

triethylamine

¹A

C₃

2023

N₂O₅

Dinitrogen pentoxide

C₂

2024

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2025

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2026

C₅H₄O₂

furfural

¹A^'

OCCO cis

2027

C₅H₄O₂

furfural

¹A^'

OCCO trans

2028

C₆H₅OH

phenol

¹A^'

C_s

2029

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2030

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2031

C₅H₈O₂

Acetylacetone

¹A

C₂

2032

C₇H₁₀

Norbornene

2033

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2034

C₆H₁₂O

Oxepane

2035

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2036

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2037

F₂CCCF₂

tetrafluoroallene

2038

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2039

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2040

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2041

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2042

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2043

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2044

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2045

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2046

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2047

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2048

C₆H₅Br

bromobenzene

¹A₁

C_2v

2049

C₈H₆

Calicene

¹A₁

C_2v

2050

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2051

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2052

C₈H₆

Pentalene

¹A_g

C_2h

2053

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2054

C₈H₈

cubane

¹A_1G

O_h

2055

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2056

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2057

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2058

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2059

C₈H₁₆

cyclooctane

¹A₁

D_4d

2060

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2061

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2062

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2063

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2064

S₄N₄

Tetrasulfur tetranitride

2065

S₈

Octasulfur

¹A₁

D_4d

2066

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2067

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2068

C₆H₅OCH₃

Anisole

¹A^'

C_s

2069

C₅H₉NO₂

Proline

¹A

C₁

2070

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2071

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2072

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2073

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2074

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2075

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2076

CF₂ClCF₂Cl

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

¹A_g

C_2h

2077

CF₂ClCFCl₂

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

¹A

C₁

2078

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2079

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2080

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2081

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2082

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2083

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2084

C₆H₄Cl₂

1,4-dichlorobenzene

2085

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2086

C₉H₈

Indene

¹A^'

C_s

2087

C₉H₈

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

¹A₁

D_2d

2088

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2089

C₉H₂₀

Nonane

¹A₁

C_2v

2090

C(CN)₄

tetracyanomethane

¹A₁

T_d

2091

C₅H₄N₄

purine

¹A

C_s

2092

C₈H₇N

Indole

¹A^'

C_s

2093

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2094

C₆H₅COOH

benzoic acid

¹A^'

C_s

2095

CH₃COC₆H₅

acetophenone

¹A

C₁

2096

C₃Cl₃N₃

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

¹A₁^'

D_3h

2097

C₃F₆

hexafluoropropene

2098

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2099

C₈H₁₈O

1-Octanol

2100

C₁₀H₈

Azulene

¹A₁

C_2v

2101

C₁₀H₈

naphthalene

¹A_g

D_2h

2102

C₁₀H₁₀

bullvalene

2103

C₁₀H₁₆

adamantane

¹A₁

T_d

2104

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2105

C₁₀H₂₂

Decane

¹A_G

C_2h

2106

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2107

C₄F₆

perfluorobutadiene

¹A

C₂

2108

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2109

C₃F₈

perfluoropropane

¹A₁

C_2v

2110

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2111

C₁₂H₈

biphenylene

¹A_g

D_2h

2112

C₁₂H₁₀

biphenyl

¹A

D₂

2113

C₁₂H₁₀

Heptalene

¹A

C₂

2114

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2115

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2116

S₂F₁₀

disulphur decafluoride

2117

C₁₃H₁₀

Fluorene

2118

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2119

C₁₄H₁₄

Bibenzyl

¹A

C₂

2120

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2121

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2122

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2123

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2124

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	K	Potassium atom	k
5	K^-	Potassium atom anion	k-
6	K⁺	Potassium atom cation	k+
7	Cu	Copper atom	cu
8	Cu^-	Copper atom anion	cu-
9	Cu⁺	Copper atom cation	cu+
10	KH	Potassium hydride	kh
11	KH⁺	Potassium hydrogen cation	kh+
12	CuH	Copper monohydride	cuh
13	Ca^-	Calcium atom anion	ca-
14	Ca⁺	Calcium atom cation	ca+
15	Zn	Zinc atom	zn
16	Zn^-	Zinc atom anion	zn-
17	Zn⁺	Zinc atom cation	zn+
18	ZnH	Zinc monohydride	znh
19	CaH₂	Calcium Hydride	cah2
20	ZnH₂	Zinc hydride	znh2
21	Ti	Titanium atom	ti
22	Ti^-	Titanium atom anion	ti-
23	Ti⁺	Titanium atom cation	ti+
24	Sn	Tin atom	sn
25	Sn⁺	Tin cation	sn+
26	SnH₄	Stannane	snh4
27	Sb	Antimony atom	sb
28	SbH	Antimony monohydride	sbh
29	SbH₃	Stibine	sbh3
30	Cr	Chromium atom	cr
31	Te	Tellurium atom	te
32	Te⁺	Tellurium atom cation	te+
33	TeH	Telluryl radical	teh
34	H₂Te	Hydrogen Telluride	h2te
35	Mn	Manganese atom	mn
36	I	Iodine atom	iodine
37	I^-	Iodine atom anion	iodine-
38	I⁺	Iodine atom cation	iodine+
39	HI	Hydrogen iodide	hi
40	HI⁺	Hydrogen iodide cation	hi+
41	H₂I⁺	Iodonium	h2i+
42	Fe	Iron atom	fe
43	Xe	Xenon atom	xe
44	XeH⁺	Xenon, protonated	xeh+
45	Co	Cobalt atom	cobalt
46	Ni	Nickel atom	ni
47	LiK	Lithium Potassium	lik
48	NaK	Sodium Potassium	nak
49	NaK⁺	Sodium Potassium diatomic cation	nak+
50	K₂	Potassium diatomic	k2
51	Cu₂	Copper diatomic	cu2
52	ZnCH₂	Zinc methylene	znch2
53	CuCH₃	monomethyl copper	cuch3
54	ZnCH₃	Zinc monomethyl	znch3
55	TiN	Titanium mononitride	tin
56	SbN	Antimony nitride	sbn
57	KO	Potassium monoxide	ko
58	KO⁺	Potassium monoxide cation	ko+
59	CuO	Copper Monoxide	cuo
60	ZnO	zinc monoxide	zno
61	SiO⁺	silicon monoxide cation	sio+
62	TeO	Tellurium monoxide	teo
63	Te₂	Tellurium diatomic	te2
64	KOH	Potassium hydroxide	koh
65	CaOH	Calcium monohydroxide	caoh
66	H₂ONH₃	Water Ammonia Dimer	h2onh3
67	KF	Potassium Fluoride	kf
68	KCl	Potassium Chloride	kcl
69	CuF	Copper monofluoride	cuf
70	CuCl	Copper monochloride	cucl
71	KBr	Potassium Bromide	kbr
72	LiI	Lithium Iodide	lii
73	NaI	Sodium Iodide	nai
74	KI	Potassium Iodide	ki
75	CaF	Calcium monofluoride	caf
76	CaCl	calcium monochloride	cacl
77	ZnF^-	Zinc monofluoride anion	znf-
78	ZnF⁺	Zinc monofluoride cation	znf+
79	ZnCl	Zinc monochloride	zncl
80	AlI	Aluminum monoiodide	ali
81	SbF	Antimony monofluoride	sbf
82	SbCl	Antimony monochloride	sbcl
83	IO	Iodine monoxide	io
84	ClF^-	clorine monofluoride anion	clf-
85	IF	Iodine monofluoride	if
86	ICl	Iodine monochloride	icl
87	IBr	Iodine monobromide	ibr
88	I₂	Iodine diatomic	i2
89	I₂⁺	Iodine diatomic cation	i2+
90	HOI	Hypoiodous acid	hoi
91	FHF	Hydrogen difluoride	fhf
92	CH₃I	methyl iodide	ch3i
93	SiH₃I	Silyl Iodide	sih3i
94	Zn(CH₃)₂	dimethyl zinc	dmz
95	KCN	Potassium cyanide	kcn
96	CuCN	Copper cyanide	cucn
97	HCNN	diazomethyl radical	hcnn
98	NH₂BHNH₂	diaminoborane	nh2bhnh2
99	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
100	SCTe	Carbon sulfide Telluride	scte
101	TeO₂	Tellurium Dioxide	teo2
102	CS₂H⁺	Carbon disulfide, protonated	cs2h+
103	HNNO	nitrosoazane	hnno
104	CH₃CO^-	Acetyl anion	ch3co-
105	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
106	H₂OH₂CO	water formaldehyde dimer	h2oh2co
107	CH₃OHH₂O	methanol water dimer	ch3ohh2o
108	H₂OCH₃OH	water methanol dimer	h2och3oh
109	ZnF₂	Zinc difluoride	znf2
110	ICN	Cyanogen iodide	icn
111	ZnCl₂	Zinc dichloride	zncl2
112	CaF₂	Calcium difluoride	caf2
113	INO	Nitrosyl iodide	ino
114	I₃^-	triiodide	i3-
115	CH₂FI	fluoroiodomethane	ch2fi
116	CH₂ClI	chloroiodomethane	ch2cli
117	CH₂BrI	bromoiodomethane	ch2bri
118	CH₂I₂	Diiodomethane	ch2i2
119	CH₂CHF⁺	fluoroethene cation	ch2chf+
120	C₂H₃I	Vinyl iodide	c2h3i
121	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
122	C₂H₅I	Ethyl iodide	c2h5i
123	XeF₂	Xenon difluoride	xef2
124	B(CH₃)₃	trimethylborane	bme3
125	SiH(CH₃)₃	trimethylsilane	trimsi
126	C₃H₇N	Azetidine	azet
127	Li₂O₂	dilithium dioxide	li2o2
128	K₂O₂	dipotassium dioxide	k2o2
129	TeO₃	Tellurium trioxide	teo3
130	C₂H₂CO	cyclopropenone	c2h2co
131	HCCCHO	2-propynal	hcccho
132	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
133	H₂CS₃	thiocarbonic acid	h2cs3
134	C₂H₃NO	Nitrosoethylene	c2h3no
135	C₃H₄O	2-Propyn-1-ol	c107197
136	C₃H₄O	Methylketene	c6004440
137	NH₂CONH₂⁺	Urea cation	urea+
138	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
139	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
140	HCOOHH₂O	Formic acid water dimer	hcoohh2o
141	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
142	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
143	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
144	Na₂F₂	Sodium Fluoride Dimer	na2f2
145	AlBr₃	Aluminum Bromide	albr3
146	ClO₃	Chlorine trioxide	clo3
147	BrO₃^-	Bromate anion	bro3-
148	SbF₃	Antimony Trifluoride	sbf3
149	SbCl₃	Antimony Trichloride	sbcl3
150	AsBr₃	Arsenic tribromide	asbr3
151	NI₃	Nitrogen triiodide	ni3
152	PI₃	Phosphorus triiodide	pi3
153	IF₃	iodone trifluoride	if3
154	CHF₂I	difluoroiodomethane	chf2i
155	CHFClI	fluorochloroiodomethane	chfcli
156	CHCl₂I	dichloroiodomethane	chcl2i
157	CHI₃	Iodoform	chi3
158	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
159	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
160	CH₂CFCH₃	2-fluoropropene	2fpro
161	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
162	C₅H₇	1,3-pentadienyl radical	pdyl
163	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
164	C₂H₃N₃	1H-1,2,4-Triazole	c288880
165	C₄H₅N	2H-pyrrole	pyrrole2
166	C₄H₅N	3H-pyrrole	pyrrole3
167	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
168	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
169	CaCO₃	Calcium Carbonate	caco3
170	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
171	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
172	C₄H₄O⁺	Furan cation	furan+
173	C₄H₈O	Furan, tetrahydro-	thf
174	C₄H₁₀O⁺	1-Butanol cation	butanol1+
175	TiCl₄	Titanium tetrachloride	ticl4
176	CCl₄⁺	Carbon tetrachloride cation	ccl4+
177	CF₃I	trifluoroiodomethane	cf3i
178	CCl₃I	trichloroiodomethane	ccl3i
179	CFClBrI	fluorochlorobromoiodomethane	cfclbri
180	CF₂I₂	difluorodiiodomethane	cf2i2
181	CCl₂I₂	dichlorodiiodomethane	ccl2i2
182	CBr₃I	tribromoiododmethane	cbr3i
183	GeBr₄	Germanium tetrabromide	gebr4
184	CI₄	tetraiodomethane	ci4
185	SiI₄	silicon tetraiodide	sii4
186	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
187	CHClCCHCl	1,3-dichloroallene	chclcchcl
188	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
189	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
190	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
191	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
192	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
193	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
194	C₄H₉F	1-fluorobutane	butaf1
195	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
196	XeF₄	Xenon tetrafluoride	xef4
197	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
198	C₆H₆⁺	Benzene cation	c6h6+
199	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
200	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
201	C₆H₁₂	(E)-hex-3-ene	e3hexene
202	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
203	C₆H₁₂	3-methylenepentane	c760214
204	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
205	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
206	C₅H₅N	E-2,4-pentadienenitrile	bdcn
207	Li₂CO₃	Lithium Carbonate	li2co3
208	C₄H₄O₂	2(5H)-Furanone	furanone
209	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
210	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
211	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
212	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
213	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
214	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
215	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
216	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
217	C₂FCl₃	fluorotrichloroethene	c2fcl3
218	SbCl₅	Antimony pentachloride	sbcl5
219	IF₅	pentafluoroiodine	if5
220	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
221	C₇H₈	cycloheptatriene	cht
222	C₇H₈	Quadricyclane	qucy
223	C₇H₁₆	3-methylhexane	hex3m
224	C₆H₇N	2-Methylpyridine	mp
225	C₅H₅NO	2(1H)-Pyridinone	c72762006
226	C₅H₅NO	2(3H)-Pyridinone	c9000048
227	C₅H₅NO	2(5H)-Pyridinone	c9000037
228	C₅H₅NO	2-Pyridinol	c109104
229	C₅H₅NO	3(2H)-Pyridinone	c9000004
230	C₅H₅NO	3(4H)-Pyridinone	c9000026
231	C₅H₅NO	3(6H)-Pyridinone	c9000015
232	C₅H₅NO	3-Pyridinol	c109002
233	C₅H₅NO	4(1H)-Pryidinone	c9000060
234	C₅H₅NO	4(3H)-Pryidinone	c9000059
235	C₅H₅NO	4-Pyridinol	c626642
236	C₆H₆O	2,4-Cyclohexadienone	c24599573
237	C₆H₅SH	Benzenethiol	phsh
238	C₄H₈O₂S	Sulfolane	sulfolane
239	CH(C₂H₃)₃	trivinyl methane	tvm
240	C₆H₁₂O	hexanal	c6h12o
241	CF₃COCl	trifluoroacetyl chloride	cf3cocl
242	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
243	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
244	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
245	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
246	CH₃C₆H₄CH₃	meta-xylene	mxylene
247	CH₃C₆H₄CH₃	paraxylene	pxylene
248	C₈H₁₈	Octane	c8h18
249	C₄O₄^--	squarate dianion	c4o4--
250	C₄H₄N₂O₂	Uracil	uracil
251	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
252	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
253	IF₇	Iodine heptafluoride	if7
254	C₆H₄F₂	metadifluorobenzene	mdfb
255	Fe(CO)₅	Iron pentacarbonyl	ipc
256	Fe(C₅H₅)₂	ferrocene	fecp2
257	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
258	C₁₂H₈	Acenaphthylene	acenaph
259	C₁₄H₁₀	Phenanthrene	phenanthrene
260	C₁₈H₁₂	Tetracene	tetracene
261	C₂₄H₁₂	Coronene	coronene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

ZnO

zinc monoxide

zno

SiO⁺

silicon monoxide cation

sio+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

CaF

Calcium monofluoride

caf

CaCl

calcium monochloride

cacl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

ZnCl

Zinc monochloride

zncl

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

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Zn(CH₃)₂

dimethyl zinc

dmz

KCN

Potassium cyanide

kcn

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

100

SCTe

Carbon sulfide Telluride

scte

101

TeO₂

Tellurium Dioxide

teo2

102

CS₂H⁺

Carbon disulfide, protonated

cs2h+

103

HNNO

nitrosoazane

hnno

104

CH₃CO^-

Acetyl anion

ch3co-

105

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

106

H₂OH₂CO

water formaldehyde dimer

h2oh2co

107

CH₃OHH₂O

methanol water dimer

ch3ohh2o

108

H₂OCH₃OH

water methanol dimer

h2och3oh

109

ZnF₂

Zinc difluoride

znf2

110

ICN

Cyanogen iodide

icn

111

ZnCl₂

Zinc dichloride

zncl2

112

CaF₂

Calcium difluoride

caf2

113

INO

Nitrosyl iodide

ino

114

I₃^-

triiodide

i3-

115

CH₂FI

fluoroiodomethane

ch2fi

116

CH₂ClI

chloroiodomethane

ch2cli

117

CH₂BrI

bromoiodomethane

ch2bri

118

CH₂I₂

Diiodomethane

ch2i2

119

CH₂CHF⁺

fluoroethene cation

ch2chf+

120

C₂H₃I

Vinyl iodide

c2h3i

121

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

122

C₂H₅I

Ethyl iodide

c2h5i

123

XeF₂

Xenon difluoride

xef2

124

B(CH₃)₃

trimethylborane

bme3

125

SiH(CH₃)₃

trimethylsilane

trimsi

126

C₃H₇N

Azetidine

azet

127

Li₂O₂

dilithium dioxide

li2o2

128

K₂O₂

dipotassium dioxide

k2o2

129

TeO₃

Tellurium trioxide

teo3

130

C₂H₂CO

cyclopropenone

c2h2co

131

HCCCHO

2-propynal

hcccho

132

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

133

H₂CS₃

thiocarbonic acid

h2cs3

134

C₂H₃NO

Nitrosoethylene

c2h3no

135

C₃H₄O

2-Propyn-1-ol

c107197

136

C₃H₄O

Methylketene

c6004440

137

NH₂CONH₂⁺

Urea cation

urea+

138

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

139

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

140

HCOOHH₂O

Formic acid water dimer

hcoohh2o

141

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

142

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

143

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

144

Na₂F₂

Sodium Fluoride Dimer

na2f2

145

AlBr₃

Aluminum Bromide

albr3

146

ClO₃

Chlorine trioxide

clo3

147

BrO₃^-

Bromate anion

bro3-

148

SbF₃

Antimony Trifluoride

sbf3

149

SbCl₃

Antimony Trichloride

sbcl3

150

AsBr₃

Arsenic tribromide

asbr3

151

NI₃

Nitrogen triiodide

ni3

152

PI₃

Phosphorus triiodide

pi3

153

IF₃

iodone trifluoride

if3

154

CHF₂I

difluoroiodomethane

chf2i

155

CHFClI

fluorochloroiodomethane

chfcli

156

CHCl₂I

dichloroiodomethane

chcl2i

157

CHI₃

Iodoform

chi3

158

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

159

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

160

CH₂CFCH₃

2-fluoropropene

2fpro

161

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

162

C₅H₇

1,3-pentadienyl radical

pdyl

163

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

164

C₂H₃N₃

1H-1,2,4-Triazole

c288880

165

C₄H₅N

2H-pyrrole

pyrrole2

166

C₄H₅N

3H-pyrrole

pyrrole3

167

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

168

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

169

CaCO₃

Calcium Carbonate

caco3

170

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

171

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

172

C₄H₄O⁺

Furan cation

furan+

173

C₄H₈O

Furan, tetrahydro-

thf

174

C₄H₁₀O⁺

1-Butanol cation

butanol1+

175

TiCl₄

Titanium tetrachloride

ticl4

176

CCl₄⁺

Carbon tetrachloride cation

ccl4+

177

CF₃I

trifluoroiodomethane

cf3i

178

CCl₃I

trichloroiodomethane

ccl3i

179

CFClBrI

fluorochlorobromoiodomethane

cfclbri

180

CF₂I₂

difluorodiiodomethane

cf2i2

181

CCl₂I₂

dichlorodiiodomethane

ccl2i2

182

CBr₃I

tribromoiododmethane

cbr3i

183

GeBr₄

Germanium tetrabromide

gebr4

184

CI₄

tetraiodomethane

ci4

185

SiI₄

silicon tetraiodide

sii4

186

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

187

CHClCCHCl

1,3-dichloroallene

chclcchcl

188

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

189

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

190

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

191

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

192

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

193

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

194

C₄H₉F

1-fluorobutane

butaf1

195

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

196

XeF₄

Xenon tetrafluoride

xef4

197

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

198

C₆H₆⁺

Benzene cation

c6h6+

199

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

200

C₆H₁₂

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

dmcb12t

201

C₆H₁₂

(E)-hex-3-ene

e3hexene

202

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

203

C₆H₁₂

3-methylenepentane

c760214

204

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

205

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

206

C₅H₅N

E-2,4-pentadienenitrile

bdcn

207

Li₂CO₃

Lithium Carbonate

li2co3

208

C₄H₄O₂

2(5H)-Furanone

furanone

209

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

210

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

211

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

212

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

213

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

214

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

215

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

216

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

217

C₂FCl₃

fluorotrichloroethene

c2fcl3

218

SbCl₅

Antimony pentachloride

sbcl5

219

IF₅

pentafluoroiodine

if5

220

C₄H₈Cl₂

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

c2211678

221

C₇H₈

cycloheptatriene

cht

222

C₇H₈

Quadricyclane

qucy

223

C₇H₁₆

3-methylhexane

hex3m

224

C₆H₇N

2-Methylpyridine

225

C₅H₅NO

2(1H)-Pyridinone

c72762006

226

C₅H₅NO

2(3H)-Pyridinone

c9000048

227

C₅H₅NO

2(5H)-Pyridinone

c9000037

228

C₅H₅NO

2-Pyridinol

c109104

229

C₅H₅NO

3(2H)-Pyridinone

c9000004

230

C₅H₅NO

3(4H)-Pyridinone

c9000026

231

C₅H₅NO

3(6H)-Pyridinone

c9000015

232

C₅H₅NO

3-Pyridinol

c109002

233

C₅H₅NO

4(1H)-Pryidinone

c9000060

234

C₅H₅NO

4(3H)-Pryidinone

c9000059

235

C₅H₅NO

4-Pyridinol

c626642

236

C₆H₆O

2,4-Cyclohexadienone

c24599573

237

C₆H₅SH

Benzenethiol

phsh

238

C₄H₈O₂S

Sulfolane

sulfolane

239

CH(C₂H₃)₃

trivinyl methane

tvm

240

C₆H₁₂O

hexanal

c6h12o

241

CF₃COCl

trifluoroacetyl chloride

cf3cocl

242

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

243

CF₃CHCl₂

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

cf3chcl2

244

CHCl₂CClF₂

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

chcl2cclf2

245

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

246

CH₃C₆H₄CH₃

meta-xylene

mxylene

247

CH₃C₆H₄CH₃

paraxylene

pxylene

248

C₈H₁₈

Octane

c8h18

249

C₄O₄^--

squarate dianion

c4o4--

250

C₄H₄N₂O₂

Uracil

uracil

251

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

252

CF₃CCl₃

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

cf3ccl3

253

IF₇

Iodine heptafluoride

if7

254

C₆H₄F₂

metadifluorobenzene

mdfb

255

Fe(CO)₅

Iron pentacarbonyl

ipc

256

Fe(C₅H₅)₂

ferrocene

fecp2

257

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

258

C₁₂H₈

Acenaphthylene

acenaph

259

C₁₄H₁₀

Phenanthrene

phenanthrene

260

C₁₈H₁₂

Tetracene

tetracene

261

C₂₄H₁₂

Coronene

coronene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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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