CCCBDB List of Species with completed calculations

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List of which calculations are completed at B3LYPultrafine /aug-cc-pVTZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H⁺	Hydrogen atom cation		K_h
4	D₂	Deuterium diatomic	¹Σ_g	D_∞h
5	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
6	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
7	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
8	HD	Deuterium hydride	¹Σ_g	D_∞h
9	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	Cu^-	Copper atom anion	¹S	K_h
23	Cu⁺	Copper atom cation	¹S	K_h
24	LiH	Lithium Hydride	¹Σ	C_∞v
25	LiH^-	lithium hydride anion	²Σ	C_∞v
26	LiH⁺	lithium hydride cation	²Σ	C_∞v
27	NaH	sodium hydride	¹Σ	C_∞v
28	NaH^-	sodium hydride anion	²Σ	C_∞v
29	NaH⁺	sodium hydride cation	²Σ	C_∞v
30	CuH	Copper monohydride	¹Σ	C_∞v
31	Be	Beryllium atom	¹S	K_h
32	Be^-	Beryllium atom anion	²P	K_h
33	Be⁺	Beryllium atom cation	²S	K_h
34	Mg	Magnesium atom	¹S	K_h
35	Mg^-	Magnesium atom anion	²P	K_h
36	Mg⁺	Magnesium atom cation	²S	K_h
37	BeH	beryllium monohydride	²Σ	C_∞v
38	BeH^-	berylium monohydride anion	¹Σ	C_∞v
39	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
40	MgH	magnesium monohydride	²Σ	C_∞v
41	TiH	Titanium monohydride	⁴Φ	C_∞v
42	ZnH	Zinc monohydride	²Σ	C_∞v
43	ZnH⁺	Zinc, protonated
44	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
45	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
46	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
47	BeH₂⁺	Beryllium dihydride cation
48	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
49	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
50	B	Boron atom	²P	K_h
51	B	Boron atom	⁴P	K_h
52	B^-	Boron atom anion	³P	K_h
53	B⁺	Boron atom cation	¹S	K_h
54	Al	Aluminum atom	²P	K_h
55	Al^-	Aluminum atom anion	³P	K_h
56	Al^-	Aluminum atom anion	¹D	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	⁴Σ	C_∞v
66	BH⁺	boron monohydride cation	²Σ	C_∞v
67	AlH	aluminum monohydride	¹Σ	C_∞v
68	AlH^-	aluminum monohydride anion	²Π	C_∞v
69	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
70	ScH	Scandium monohydride	¹Σ	C_∞v
71	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
72	GaH	Gallium monohydride	¹Σ	C_∞v
73	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
74	BH₂	boron dihydride	²A₁	C_2v
75	BH₂^-	boron dihydride anion	³B₁	C_2v
76	BH₂^-	boron dihydride anion	¹A₁	C_2v
77	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
78	AlH₂	aluminum dihydride	²A₁	C_2v
79	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
80	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
81	BH₃	boron trihydride	¹A₁^'	D_3h
82	BH₃^-	boron trihydride anion	²A₁	C_3v
83	BH₃⁺	boron trihydride cation	²E^'	D_3h
84	BH₃⁺	boron trihydride cation	²B₂	C_2v
85	BH₃⁺	boron trihydride cation		C_2v
86	AlH₃	aluminum trihydride	¹A₁^'	D_3h
87	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
88	AlH₃^-	aluminum trihydride anion		C_3v
89	AlH₃⁺	aluminum trihydride cation	²E	D_3h
90	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
91	ScH₃	Scandium trihydride	¹A₁^'	D_3h
92	ScH₃	Scandium trihydride	¹A₁	C_3v
93	GaH₃	Gallium trihydride	¹A₁^'	D_3h
94	BH₄	borohydride	²B₂	C_2v
95	BH₄^-	borohydride anion	¹A₁	T_d
96	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
97	C	Carbon atom	³P₀	K_h
98	C	Carbon atom	³P₁	K_h
99	C^-	Carbon atom anion	²D	K_h
100	C⁺	Carbon atom cation	²P	K_h
101	Si	Silicon atom	³P	K_h
102	Si	Silicon atom	¹S	K_h
103	Si^-	Silicon atom anion	⁴S	K_h
104	Si⁺	Silicon atom cation	²P	K_h
105	Ti	Titanium atom	³F	K_h
106	Ge	Germanium atom	³P	K_h
107	Ge^-	Germanium anion	⁴S	K_h
108	Ge⁺	Germanium cation	²P	K_h
109	CH	Methylidyne	²Π_1/2	C_∞v
110	CH	Methylidyne	⁴Σ^-	C_∞v
111	CH^-	methylidyne anion	³Σ	C_∞v
112	CH⁺	Methylidyne cation	¹Σ	C_∞v
113	SiH	Silylidyne	²Π	C_∞v
114	SiH^-	silicon monohydride anion	³Σ	C_∞v
115	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
116	GeH	germylidene	²Π	C_∞v
117	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
118	CH₂	Methylene	³B₁	C_2v
119	CH₂	Methylene	³Σ_G	D_∞h
120	CH₂	Methylene	¹A₁	C_2v
121	CH₂^-	methylene anion	²B₁	C_2v
122	CH₂⁺	methylene cation	²A₁	C_2v
123	CH₂⁺	methylene cation	²Π	D_∞h
124	SiH₂	silicon dihydride	¹A₁	C_2v
125	SiH₂	silicon dihydride	³B₁	C_2v
126	SiH₂^-	silicon dihydride anion	²B₁	C_2v
127	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
128	GeH₂	germylene	¹A₁	C_2v
129	GeH₂^-	germylene anion	²B₁	C_2v
130	CH₃	Methyl radical	²A₁	D_3h
131	CH₃^-	methyl anion	¹A₁	C_3v
132	CH₃⁺	methyl cation	¹A₁^'	D_3h
133	SiH₃	Silyl radical	²A₁	C_3v
134	SiH₃^-	Silyl anion	¹A₁	C_3v
135	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
136	GeH₃	Germyl radical	²A₁	C_3v
137	GeH₃⁺	germyl cation	¹A₁^'	D_3h
138	CD₄	methane-d4	¹A₁	T_d
139	CH₂D₂	methane-d2	¹A₁	C_2v
140	CH₃D	methane-d	¹A₁	C_3v
141	CH₄	Methane	¹A₁	T_d
142	CH₄^-	Methane anion	²A₁	T_d
143	CH₄⁺	Methane cation	²B₁	C_2v
144	CHD₃	methane-d3	¹A₁	C_3v
145	SiH₂D₂	silane-d2
146	SiH₄	Silane	¹A₁	T_d
147	GeH₄	Germane	¹A₁	T_d
148	SiH₅⁺	Silane, protonated
149	N	Nitrogen atom	⁴S	K_h
150	N^-	Nitrogen atom anion	³S	K_h
151	N⁺	Nitrogen atom cation	³P	K_h
152	P	Phosphorus atom	⁴S	K_h
153	P^-	Phosphorus atom anion	³P	K_h
154	P⁺	Phosphorus atom cation	³P	K_h
155	V	Vanadium atom	⁴F	K_h
156	V⁺	Vanadium atom cation	⁵D	K_h
157	As	Arsenic atomic	⁴S	K_h
158	As^-	Arsenic anion	³P	K_h
159	As⁺	Arsenic cation	³P	K_h
160	NH	Imidogen	³Σ^-	C_∞v
161	NH^-	Imidogen anion	²Π	C_∞v
162	NH⁺	imidogen cation	²Π	C_∞v
163	PH	phosphorus monohydride	³Σ^-	C_∞v
164	PH	phosphorus monohydride	¹Δ	C_∞v
165	PH^-	phosphorus monohydride anion	²Π	C_∞v
166	PH⁺	phosphorus monohydride cation	²Π	C_∞v
167	AsH	Arsenic monohydride	³Σ	C_∞v
168	AsH	Arsenic monohydride	¹Σ	C_∞v
169	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
170	ND₂	Amidogen-d2	²B₁	C_2v
171	NH₂	Amino radical	²B₁	C_2v
172	NH₂^-	amino anion	¹A₁	C_2v
173	NH₂⁺	Amino cation	³B₁	C_2v
174	NH₂⁺	Amino cation	¹A₁	C_2v
175	PH₂	Phosphino radical	²B₁	C_2v
176	PH₂^-	Phosphino anion	¹A₁	C_2v
177	PH₂⁺	Phosphino cation	¹A₁	C_2v
178	AsH₂	Arsenic dihydride	²A₁	C_2v
179	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
180	ND₃	Ammonia-d3	¹A₁	C_3v
181	NH₃	Ammonia	¹A₁	C_3v
182	NH₃^-	Ammonia anion	²A₁	C_3v
183	NH₃⁺	ammonia cation	²A₂^"	D_3h
184	PH₃	Phosphine	¹A₁	C_3v
185	PH₃⁺	Phosphine cation	²A₁	C_3v
186	AsH₃	Arsine	¹A₁	C_3v
187	AsH₃⁺	Arsine cation	²A₁	C_3v
188	AsH₄⁺	Arsonium
189	NH₄	Ammonium radical
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄	Phosphoranyl radical
192	PH₄⁺	phosphonium cation
193	O	Oxygen atom	³S	K_h
194	O^-	Oxygen atom anion	²P	K_h
195	O⁺	Oxygen atom cation	⁴S	K_h
196	S	Sulfur atom	³P	K_h
197	S	Sulfur atom
198	S^-	Sulfur atom anion	²P	K_h
199	S⁺	Sulfur atom cation	⁴S	K_h
200	Se	Selenium atom	³P	K_h
201	Se^-	Selenium atom anion	²P	K_h
202	Se⁺	Selenium atom cation	⁴S	K_h
203	DO	Hydroxyl-d	²Π	C_∞v
204	OH	Hydroxyl radical	²Π	C_∞v
205	OH^-	hydroxide anion	¹Σ	C_∞v
206	OH⁺	hydoxyl cation	³Σ	C_∞v
207	OH⁺	hydoxyl cation	¹Σ	C_∞v
208	DS	Mercapto-d	²Π	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	C_∞v
212	CrH	Chromium hydride	⁶Σ	C_∞v
213	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
214	HSe	Selenium monohydride	²Π	C_∞v
215	HSe^-	selenium monohydride anion	¹Σ	C_∞v
216	HSe⁺	selenium monohydride cation	³Σ	C_∞v
217	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
218	D₂O	Deuterium oxide	¹A₁	C_2v
219	H₂O	Water	¹A₁	C_2v
220	H₂O^-	water anion	²A₁	C_2v
221	H₂O^-	water anion	²A^'	C_s
222	H₂O⁺	water cation	²B₁	C_2v
223	HDO	Water-d1	¹A₁	C_2v
224	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
225	H₂S	Hydrogen sulfide	¹A₁	C_2v
226	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
227	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
228	H₂Se	Hydrogen selenide	¹A₁	C_2v
229	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
230	H₃O⁺	hydronium cation	¹A₁	C_3v
231	H₃S⁺	Sulfonium cation	¹A₁	C_3v
232	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
233	F	Fluorine atom	²P	K_h
234	F^-	Fluorine atom anion	¹S	K_h
235	F⁺	Fluorine atom cation	³S	K_h
236	F⁺	Fluorine atom cation	¹D	K_h
237	Cl	Chlorine atom	²P	K_h
238	Cl^-	Chlorine atom anion	¹S	K_h
239	Cl⁺	Chlorine atom cation	³P	K_h
240	Cl⁺	Chlorine atom cation	¹D	K_h
241	Br	Bromine atom	²P	K_h
242	Br^-	Bromine atom anion	¹S	K_h
243	Br⁺	Bromine atom cation	³P	K_h
244	DF	Hydrofluoric acid-d	¹Σ	C_∞v
245	HF	Hydrogen fluoride	¹Σ	C_∞v
246	HF^-	hydrogen fluoride anion	²Σ	C_∞v
247	HF⁺	hydrogen fluoride cation	²Π	C_∞v
248	DCl	Hydrochloric acid-d	¹Σ	C_∞v
249	HCl	Hydrogen chloride	¹Σ	C_∞v
250	HCl^-	hydrogen chloride anion	²Σ	C_∞v
251	HCl⁺	hydrogen chloride cation	²Π	C_∞v
252	HBr	hydrogen bromide	¹Σ	C_∞v
253	HBr^-	hydrogen bromide anion	²Σ	C_∞v
254	HBr⁺	hydrogen bromide cation	²Π	C_∞v
255	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
256	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
257	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
258	Ne	Neon atom	¹S	K_h
259	Ne	Neon atom
260	Ne^-	Neon atom anion	²S	K_h
261	Ne⁺	Neon atom cation	²P	K_h
262	Ar	Argon atom	¹S	K_h
263	Ar^-	Argon atom anion	²S	K_h
264	Ar⁺	Argon atom cation	²P	K_h
265	Kr	Krypton atom	¹S	K_h
266	Kr⁺	Krypton cation	²P	K_h
267	HeLi⁺	Helium Lithium cation
268	NeH	neon hydrogen	²Σ	C_∞v
269	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
270	ArH⁺	Argon hydride cation	¹Σ	C_∞v
271	KrH⁺	Protonated Krypton	¹Σ	C_∞v
272	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
273	Li₂	Lithium diatomic	¹Σ_g	D_∞v
274	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
275	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
276	NaLi	lithium sodium	¹Σ	C_∞v
277	NaLi^-	lithium sodium anion	²Σ	C_∞v
278	NaLi⁺	lithium sodium cation	²Σ	C_∞v
279	Na₂	Sodium diatomic	¹Σ_g	D_∞h
280	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
281	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
282	Cu₂	Copper diatomic	¹Σ_g	D_∞h
283	LiBe	Lithium Beryllium	²Σ	C_∞v
284	LiMg	Lithium magnesium	²Σ	C_∞v
285	NaBe	Sodium Beryllium	²Σ	C_∞v
286	NaMg	Sodium Magnesium	²Σ	C_∞v
287	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
288	Be₂	Beryllium diatomic	³Π_g	D_∞h
289	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
290	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
291	BeMg	Beryllium Magnesium	¹Σ	C_∞v
292	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
293	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
294	LiB	Lithium boride	³Π	C_∞v
295	LiAl	Lithium Aluminum
296	NaAl	Sodium aluminum	¹Σ	C_∞v
297	BeB	Beryllium monoboride	²Π	C_∞v
298	B₂	Boron diatomic	³Σ_g	D_∞h
299	B₂	Boron diatomic	¹Σ_g	D_∞h
300	B₂	Boron diatomic	⁵Σ_u	D_∞h
301	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
302	B₂⁺	Boron diatomic cation	²Π	D_∞h
303	BAl	Boron Aluminum	³Σ	C_∞v
304	Al₂	Aluminum diatomic	³Σ_g	D_∞h
305	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
306	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
307	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
308	BGa	Boron Gallium	³Σ	C_∞v
309	AlGa	Aluminum Gallium	³Σ	C_∞v
310	AlGa	Aluminum Gallium	¹Σ	C_∞v
311	Ga₂	Gallium diatomic	³P_iu
312	HBBH	Diborane(2)	³Σ_G	D_∞h
313	LiBH₄	Lithium borohydride	¹A₁	C_3v
314	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
315	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
316	B₂H₆	Diborane	¹A_g	D_2h
317	B₂H₆⁺	Diborane cation
318	Al₂H₆	dialane	¹A_G	D_2h
319	Ga₂H₆	digallane	¹A_G	D_2h
320	LiC	Lithium Carbide	⁴Σ	C_∞v
321	BeC	Beryllium Carbide	³Σ^-	C_∞v
322	BeC	Beryllium Carbide
323	BC	boron monocarbide	⁴Σ^-	C_∞v
324	BC^-	boron monocarbide anion	³Π_u	C_∞v
325	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
326	BC⁺	boron monocarbide cation	³Σ	C_∞v
327	BC⁺	boron monocarbide cation	¹Σ	C_∞v
328	AlC	Aluminum carbide	⁴Σ	C_∞v
329	BSi	Boron silicide	⁴Σ	C_∞v
330	BSi	Boron silicide	²Σ	C_∞v
331	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
332	C₂	Carbon diatomic	³Π_u	D_∞h
333	C₂	Carbon diatomic	³Σ_g^-
334	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
335	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
336	SiC	silicon monocarbide	³Σ	C_∞v
337	SiC	silicon monocarbide	¹Σ	C_∞v
338	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
339	SiC⁺	silicon monocarbide cation	²Π	C_∞v
340	Si₂	Silicon diatomic	³Σ_g	D_∞h
341	Si₂	Silicon diatomic	¹Σ_g	D_∞h
342	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
343	Si₂⁺	silcon diatomic cation	²Π	D_∞h
344	GeC	Germanium monocarbide	¹Σ	C_∞v
345	GeC	Germanium monocarbide
346	SiGe	Silicon Germanium
347	Ge₂	Germanium diatomic	³Σ_g	D_∞h
348	C₂H	Ethynyl radical	²Σ	C_∞v
349	C₂H^-	Ethynyl anion	¹Σ	C_∞v
350	C₂H⁺	Ethynyl cation	³Π	C_∞v
351	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
352	ZnCH₂	Zinc methylene	³B₁	C_2v
353	ZnCH₂	Zinc methylene	¹A^'	C_s
354	C₂H₂	Acetylene	¹Σ_g	D_∞h
355	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
356	C₂H₂⁺	acetylene cation
357	CCH₂	vinylidene	³B₂	C_2v
358	H₂CC^-	vinylidene anion
359	HCCH^-	acetylene anion
360	HCCH^-	acetylene anion
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	Si₂H₂	disilyne
364	Si₂H₂	disilyne
365	CH₃Li	methyl lithium	¹A₁	C_3v
366	CuCH₃	monomethyl copper	¹A₁	C_3v
367	ZnCH₃	Zinc monomethyl	²A₁	C_3v
368	CH₂BH	methyleneborane	¹A₁	C_2v
369	C₂H₃	vinyl	²A^'	C_s
370	C₂H₃^-	vinyl anion	¹A^'	C_s
371	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
372	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
373	C₂H₄	Ethylene	¹A_g	D_2h
374	C₂H₄^-	Ethylene anion	²B_2g	D_2h
375	C₂H₄^-	Ethylene anion	²A_g	C_2h
376	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
377	C₂H₄⁺	Ethylene cation	²B₃	D₂
378	CH₃CH	methylmethylene	³A^"	C_s
379	CH₂SiH₂	silaethylene	¹A₁	C_2v
380	Si₂H₄	Disilene
381	Si₂H₄	Disilene
382	Si₂H₄	Disilene
383	CH₃BH₂	methylborane	¹A^'	C_s
384	C₂H₅	Ethyl radical	²A^'	C_s
385	C₂H₅^-	Ethyl anion	¹A^'	C_s
386	C₂H₅⁺	Ethyl cation	¹A^'	C_s
387	C₂H₆	Ethane	¹A_1g	D_3d
388	C₂H₆	Ethane	¹A₁^'	D_3h
389	C₂H₆⁺	ethane cation	²B_g	C_2h
390	CH₃SiH₃	methyl silane	¹A₁	C₃
391	Si₂H₆	disilane	¹E_u	D_3d
392	GeH₃CH₃	methyl germane	¹A₁	C_3v
393	C₂H₇⁺	Ethane, protonated	¹A	C₂
394	LiN	Lithium Nitride	³Σ	C_∞v
395	LiN	Lithium Nitride	¹Σ	C_∞v
396	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
397	LiP	Lithium monophosphide
398	LiP	Lithium monophosphide
399	BeN	Beryllium mononitride	⁴Σ	C_∞v
400	BeN	Beryllium mononitride	²Π	C_∞v
401	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
402	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
403	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
404	MgN	Magnesium Nitride
405	MgN	Magnesium Nitride
406	BN^-	boron nitride anion	²Σ	C_∞v
407	AlN^-	aluminum mononitride anion	²Σ	C_∞v
408	AlN⁺	aluminum mononitride cation	²Π	C_∞v
409	BP	Boron monophosphide	³Π	C_∞v
410	BP	Boron monophosphide	¹Σ	C_∞v
411	AlP	Aluminum monophosphide	³Σ	C_∞v
412	AlP	Aluminum monophosphide	³Π	C_∞v
413	AlP	Aluminum monophosphide	¹Σ	C_∞v
414	GaN	Gallium mononitride	³Π	C_∞v
415	GaN	Gallium mononitride	¹Σ	C_∞v
416	GaP	Gallium monophosphide	³Σ	C_∞v
417	GaP	Gallium monophosphide	¹Σ	C_∞v
418	GaAs	Gallium arsenide	³Π
419	GaAs	Gallium arsenide	¹Σ
420	BN	boron nitride	³Π	C_∞v
421	BN	boron nitride	¹Σ	C_∞v
422	BN⁺	boron nitride cation	²Π	C_∞v
423	AlN	Aluminum nitride	³Π_i	C_∞v
424	AlN	Aluminum nitride	¹Σ	C_∞v
425	CN	Cyano radical	²Σ	C_∞v
426	CN^-	cyanide anion	¹Σ	C_∞v
427	CN⁺	Cyano cation	¹Σ	C_∞v
428	CP	Carbon monophosphide	²Σ	C_∞v
429	CP^-	carbon monophosphide anion	¹Σ	C_∞v
430	CP⁺	carbon monophosphide cation	³Σ	C_∞v
431	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
432	SiN	Silicon nitride	²Σ	C_∞v
433	SiN⁺	silicon mononitride cation	³Π	C_∞v
434	SiP	Silicon monophosphide	²Π	C_∞v
435	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
436	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
437	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
438	N₂	Nitrogen diatomic
439	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
440	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
441	PN	Phosphorus mononitride	¹Σ	C_∞v
442	PN⁺	phosphorus nitride cation	²Π	C_∞v
443	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
444	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
445	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
446	AsN	Arsenic mononitride	¹Σ	C_∞v
447	AsP	Arsenic monophosphide	¹Σ	C_∞v
448	As₂	Arsenic diatomic	¹Σ_g	D_∞h
449	HNB	hydrogen nitrogen boron	²Σ	C_∞v
450	HNC	hydrogen isocyanide	¹Σ	C_∞v
451	HCN	Hydrogen cyanide	¹Σ	C_∞v
452	HCN^-	Hydrogen cyanide anion	²A^'	C_s
453	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
454	HNC⁺	hydrogen isocyanide cation
455	HCP	Phosphaethyne	¹Σ	C_∞v
456	HCP⁺	Phosphaethyne cation
457	NNH	Dinitrogen monohydride	²A^'	C_s
458	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
459	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
460	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
461	LiNH₂	lithium amide
462	HBNH	Boranimine	¹Σ	C_∞v
463	CNH₂	Aminomethylidyne radical	²B₂	C_2v
464	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
465	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
466	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
467	HCNH	methyleneazane	²A^'	CS cis
468	HCNH	methyleneazane	²A^'	CS trans
469	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
470	H₂NN	Isodiazene
471	N₂H₂	(E)-diazene	¹A_g	C_2h
472	N₂H₂	(Z)-Diazene	¹A₁	C_2v
473	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
474	CH₂NH	Methanimine	¹A^'	C_s
475	CH₂NH⁺	Methanimine cation
476	CHNH₂	aminomethylene
477	CHNH₂⁺	Aminocarbene cation
478	CH₂PH	Phosphaethene	¹A^'	C_s
479	BH₂NH₂	Boranamine
480	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
481	N₂H₄	Hydrazine	¹A	C₂
482	N₂H₄⁺	hydrazine cation	²A_G	C_2h
483	P₂H₄	Diphosphine	¹A	C₂
484	CH₃NH₂	methyl amine	¹A^'	C_s
485	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
486	CH₃PH₂	Methyl phosphine	¹A^'	C_s
487	SiH₃NH₂	Silane, amino
488	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
489	BH₃PH₃	borane phosphine
490	BH₃NH₃	borane ammonia	¹A₁	C_3v
491	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
492	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
493	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
494	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
495	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
496	N₂H₇⁺	ammonia ammonium dimer
497	LiO	lithium oxide	²Σ	C_∞v
498	LiO^-	lithium oxide anion	¹Σ	C_∞v
499	LiO^-	lithium oxide anion	³Σ	C_∞v
500	LiO⁺	lithium oxide cation	³Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

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

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

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

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

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

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

²A₁

C_3v

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

C^-

Carbon atom anion

²D

K_h

100

C⁺

Carbon atom cation

²P

K_h

101

Silicon atom

³P

K_h

102

Silicon atom

¹S

K_h

103

Si^-

Silicon atom anion

⁴S

K_h

104

Si⁺

Silicon atom cation

²P

K_h

105

Titanium atom

³F

K_h

106

Germanium atom

³P

K_h

107

Ge^-

Germanium anion

⁴S

K_h

108

Ge⁺

Germanium cation

²P

K_h

109

Methylidyne

²Π_1/2

C_∞v

110

Methylidyne

⁴Σ^-

C_∞v

111

CH^-

methylidyne anion

³Σ

C_∞v

112

CH⁺

Methylidyne cation

¹Σ

C_∞v

113

SiH

Silylidyne

²Π

C_∞v

114

SiH^-

silicon monohydride anion

³Σ

C_∞v

115

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

116

GeH

germylidene

²Π

C_∞v

117

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

118

CH₂

Methylene

³B₁

C_2v

119

CH₂

Methylene

³Σ_G

D_∞h

120

CH₂

Methylene

¹A₁

C_2v

121

CH₂^-

methylene anion

²B₁

C_2v

122

CH₂⁺

methylene cation

²A₁

C_2v

123

CH₂⁺

methylene cation

²Π

D_∞h

124

SiH₂

silicon dihydride

¹A₁

C_2v

125

SiH₂

silicon dihydride

³B₁

C_2v

126

SiH₂^-

silicon dihydride anion

²B₁

C_2v

127

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

128

GeH₂

germylene

¹A₁

C_2v

129

GeH₂^-

germylene anion

²B₁

C_2v

130

CH₃

Methyl radical

²A₁

D_3h

131

CH₃^-

methyl anion

¹A₁

C_3v

132

CH₃⁺

methyl cation

¹A₁^'

D_3h

133

SiH₃

Silyl radical

²A₁

C_3v

134

SiH₃^-

Silyl anion

¹A₁

C_3v

135

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

136

GeH₃

Germyl radical

²A₁

C_3v

137

GeH₃⁺

germyl cation

¹A₁^'

D_3h

138

CD₄

methane-d4

¹A₁

T_d

139

CH₂D₂

methane-d2

¹A₁

C_2v

140

CH₃D

methane-d

¹A₁

C_3v

141

CH₄

Methane

¹A₁

T_d

142

CH₄^-

Methane anion

²A₁

T_d

143

CH₄⁺

Methane cation

²B₁

C_2v

144

CHD₃

methane-d3

¹A₁

C_3v

145

SiH₂D₂

silane-d2

146

SiH₄

Silane

¹A₁

T_d

147

GeH₄

Germane

¹A₁

T_d

148

SiH₅⁺

Silane, protonated

149

Nitrogen atom

⁴S

K_h

150

N^-

Nitrogen atom anion

³S

K_h

151

N⁺

Nitrogen atom cation

³P

K_h

152

Phosphorus atom

⁴S

K_h

153

P^-

Phosphorus atom anion

³P

K_h

154

P⁺

Phosphorus atom cation

³P

K_h

155

Vanadium atom

⁴F

K_h

156

V⁺

Vanadium atom cation

⁵D

K_h

157

Arsenic atomic

⁴S

K_h

158

As^-

Arsenic anion

³P

K_h

159

As⁺

Arsenic cation

³P

K_h

160

Imidogen

³Σ^-

C_∞v

161

NH^-

Imidogen anion

²Π

C_∞v

162

NH⁺

imidogen cation

²Π

C_∞v

163

phosphorus monohydride

³Σ^-

C_∞v

164

phosphorus monohydride

¹Δ

C_∞v

165

PH^-

phosphorus monohydride anion

²Π

C_∞v

166

PH⁺

phosphorus monohydride cation

²Π

C_∞v

167

AsH

Arsenic monohydride

³Σ

C_∞v

168

AsH

Arsenic monohydride

¹Σ

C_∞v

169

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

170

ND₂

Amidogen-d2

²B₁

C_2v

171

NH₂

Amino radical

²B₁

C_2v

172

NH₂^-

amino anion

¹A₁

C_2v

173

NH₂⁺

Amino cation

³B₁

C_2v

174

NH₂⁺

Amino cation

¹A₁

C_2v

175

PH₂

Phosphino radical

²B₁

C_2v

176

PH₂^-

Phosphino anion

¹A₁

C_2v

177

PH₂⁺

Phosphino cation

¹A₁

C_2v

178

AsH₂

Arsenic dihydride

²A₁

C_2v

179

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

180

ND₃

Ammonia-d3

¹A₁

C_3v

181

NH₃

Ammonia

¹A₁

C_3v

182

NH₃^-

Ammonia anion

²A₁

C_3v

183

NH₃⁺

ammonia cation

²A₂^"

D_3h

184

PH₃

Phosphine

¹A₁

C_3v

185

PH₃⁺

Phosphine cation

²A₁

C_3v

186

AsH₃

Arsine

¹A₁

C_3v

187

AsH₃⁺

Arsine cation

²A₁

C_3v

188

AsH₄⁺

Arsonium

189

NH₄

Ammonium radical

190

NH₄⁺

ammonium cation

¹A₁

T_d

191

PH₄

Phosphoranyl radical

192

PH₄⁺

phosphonium cation

193

Oxygen atom

³S

K_h

194

O^-

Oxygen atom anion

²P

K_h

195

O⁺

Oxygen atom cation

⁴S

K_h

196

Sulfur atom

³P

K_h

197

Sulfur atom

198

S^-

Sulfur atom anion

²P

K_h

199

S⁺

Sulfur atom cation

⁴S

K_h

200

Selenium atom

³P

K_h

201

Se^-

Selenium atom anion

²P

K_h

202

Se⁺

Selenium atom cation

⁴S

K_h

203

Hydroxyl-d

²Π

C_∞v

204

Hydroxyl radical

²Π

C_∞v

205

OH^-

hydroxide anion

¹Σ

C_∞v

206

OH⁺

hydoxyl cation

³Σ

C_∞v

207

OH⁺

hydoxyl cation

¹Σ

C_∞v

208

Mercapto-d

²Π

C_∞v

209

Mercapto radical

²Π

C_∞v

210

HS^-

mercapto anion

¹Σ

C_∞v

211

HS⁺

sulfur monohydride cation

³Σ

C_∞v

212

CrH

Chromium hydride

⁶Σ

C_∞v

213

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

214

HSe

Selenium monohydride

²Π

C_∞v

215

HSe^-

selenium monohydride anion

¹Σ

C_∞v

216

HSe⁺

selenium monohydride cation

³Σ

C_∞v

217

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

218

D₂O

Deuterium oxide

¹A₁

C_2v

219

H₂O

Water

¹A₁

C_2v

220

H₂O^-

water anion

²A₁

C_2v

221

H₂O^-

water anion

²A^'

C_s

222

H₂O⁺

water cation

²B₁

C_2v

223

HDO

Water-d1

¹A₁

C_2v

224

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

225

H₂S

Hydrogen sulfide

¹A₁

C_2v

226

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

227

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

228

H₂Se

Hydrogen selenide

¹A₁

C_2v

229

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

230

H₃O⁺

hydronium cation

¹A₁

C_3v

231

H₃S⁺

Sulfonium cation

¹A₁

C_3v

232

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

233

Fluorine atom

²P

K_h

234

F^-

Fluorine atom anion

¹S

K_h

235

F⁺

Fluorine atom cation

³S

K_h

236

F⁺

Fluorine atom cation

¹D

K_h

237

Chlorine atom

²P

K_h

238

Cl^-

Chlorine atom anion

¹S

K_h

239

Cl⁺

Chlorine atom cation

³P

K_h

240

Cl⁺

Chlorine atom cation

¹D

K_h

241

Bromine atom

²P

K_h

242

Br^-

Bromine atom anion

¹S

K_h

243

Br⁺

Bromine atom cation

³P

K_h

244

Hydrofluoric acid-d

¹Σ

C_∞v

245

Hydrogen fluoride

¹Σ

C_∞v

246

HF^-

hydrogen fluoride anion

²Σ

C_∞v

247

HF⁺

hydrogen fluoride cation

²Π

C_∞v

248

DCl

Hydrochloric acid-d

¹Σ

C_∞v

249

HCl

Hydrogen chloride

¹Σ

C_∞v

250

HCl^-

hydrogen chloride anion

²Σ

C_∞v

251

HCl⁺

hydrogen chloride cation

²Π

C_∞v

252

HBr

hydrogen bromide

¹Σ

C_∞v

253

HBr^-

hydrogen bromide anion

²Σ

C_∞v

254

HBr⁺

hydrogen bromide cation

²Π

C_∞v

255

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

256

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

257

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

258

Neon atom

¹S

K_h

259

Neon atom

260

Ne^-

Neon atom anion

²S

K_h

261

Ne⁺

Neon atom cation

²P

K_h

262

Argon atom

¹S

K_h

263

Ar^-

Argon atom anion

²S

K_h

264

Ar⁺

Argon atom cation

²P

K_h

265

Krypton atom

¹S

K_h

266

Kr⁺

Krypton cation

²P

K_h

267

HeLi⁺

Helium Lithium cation

268

NeH

neon hydrogen

²Σ

C_∞v

269

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

270

ArH⁺

Argon hydride cation

¹Σ

C_∞v

271

KrH⁺

Protonated Krypton

¹Σ

C_∞v

272

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

273

Li₂

Lithium diatomic

¹Σ_g

D_∞v

274

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

275

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

276

NaLi

lithium sodium

¹Σ

C_∞v

277

NaLi^-

lithium sodium anion

²Σ

C_∞v

278

NaLi⁺

lithium sodium cation

²Σ

C_∞v

279

Na₂

Sodium diatomic

¹Σ_g

D_∞h

280

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

281

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

282

Cu₂

Copper diatomic

¹Σ_g

D_∞h

283

LiBe

Lithium Beryllium

²Σ

C_∞v

284

LiMg

Lithium magnesium

²Σ

C_∞v

285

NaBe

Sodium Beryllium

²Σ

C_∞v

286

NaMg

Sodium Magnesium

²Σ

C_∞v

287

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

288

Be₂

Beryllium diatomic

³Π_g

D_∞h

289

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

290

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

291

BeMg

Beryllium Magnesium

¹Σ

C_∞v

292

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

293

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

294

LiB

Lithium boride

³Π

C_∞v

295

LiAl

Lithium Aluminum

296

NaAl

Sodium aluminum

¹Σ

C_∞v

297

BeB

Beryllium monoboride

²Π

C_∞v

298

B₂

Boron diatomic

³Σ_g

D_∞h

299

B₂

Boron diatomic

¹Σ_g

D_∞h

300

B₂

Boron diatomic

⁵Σ_u

D_∞h

301

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

302

B₂⁺

Boron diatomic cation

²Π

D_∞h

303

BAl

Boron Aluminum

³Σ

C_∞v

304

Al₂

Aluminum diatomic

³Σ_g

D_∞h

305

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

306

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

307

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

308

BGa

Boron Gallium

³Σ

C_∞v

309

AlGa

Aluminum Gallium

³Σ

C_∞v

310

AlGa

Aluminum Gallium

¹Σ

C_∞v

311

Ga₂

Gallium diatomic

³P_iu

312

HBBH

Diborane(2)

³Σ_G

D_∞h

313

LiBH₄

Lithium borohydride

¹A₁

C_3v

314

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

315

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

316

B₂H₆

Diborane

¹A_g

D_2h

317

B₂H₆⁺

Diborane cation

318

Al₂H₆

dialane

¹A_G

D_2h

319

Ga₂H₆

digallane

¹A_G

D_2h

320

LiC

Lithium Carbide

⁴Σ

C_∞v

321

BeC

Beryllium Carbide

³Σ^-

C_∞v

322

BeC

Beryllium Carbide

323

boron monocarbide

⁴Σ^-

C_∞v

324

BC^-

boron monocarbide anion

³Π_u

C_∞v

325

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

326

BC⁺

boron monocarbide cation

³Σ

C_∞v

327

BC⁺

boron monocarbide cation

¹Σ

C_∞v

328

AlC

Aluminum carbide

⁴Σ

C_∞v

329

BSi

Boron silicide

⁴Σ

C_∞v

330

BSi

Boron silicide

²Σ

C_∞v

331

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

332

C₂

Carbon diatomic

³Π_u

D_∞h

333

C₂

Carbon diatomic

³Σ_g^-

334

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

335

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

336

SiC

silicon monocarbide

³Σ

C_∞v

337

SiC

silicon monocarbide

¹Σ

C_∞v

338

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

339

SiC⁺

silicon monocarbide cation

²Π

C_∞v

340

Si₂

Silicon diatomic

³Σ_g

D_∞h

341

Si₂

Silicon diatomic

¹Σ_g

D_∞h

342

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

343

Si₂⁺

silcon diatomic cation

²Π

D_∞h

344

GeC

Germanium monocarbide

¹Σ

C_∞v

345

GeC

Germanium monocarbide

346

SiGe

Silicon Germanium

347

Ge₂

Germanium diatomic

³Σ_g

D_∞h

348

C₂H

Ethynyl radical

²Σ

C_∞v

349

C₂H^-

Ethynyl anion

¹Σ

C_∞v

350

C₂H⁺

Ethynyl cation

³Π

C_∞v

351

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

352

ZnCH₂

Zinc methylene

³B₁

C_2v

353

ZnCH₂

Zinc methylene

¹A^'

C_s

354

C₂H₂

Acetylene

¹Σ_g

D_∞h

355

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

356

C₂H₂⁺

acetylene cation

357

CCH₂

vinylidene

³B₂

C_2v

358

H₂CC^-

vinylidene anion

359

HCCH^-

acetylene anion

360

HCCH^-

acetylene anion

361

Si₂H₂

disilyne

362

Si₂H₂

disilyne

363

Si₂H₂

disilyne

364

Si₂H₂

disilyne

365

CH₃Li

methyl lithium

¹A₁

C_3v

366

CuCH₃

monomethyl copper

¹A₁

C_3v

367

ZnCH₃

Zinc monomethyl

²A₁

C_3v

368

CH₂BH

methyleneborane

¹A₁

C_2v

369

C₂H₃

vinyl

²A^'

C_s

370

C₂H₃^-

vinyl anion

¹A^'

C_s

371

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

372

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

373

C₂H₄

Ethylene

¹A_g

D_2h

374

C₂H₄^-

Ethylene anion

²B_2g

D_2h

375

C₂H₄^-

Ethylene anion

²A_g

C_2h

376

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

377

C₂H₄⁺

Ethylene cation

²B₃

D₂

378

CH₃CH

methylmethylene

³A^"

C_s

379

CH₂SiH₂

silaethylene

¹A₁

C_2v

380

Si₂H₄

Disilene

381

Si₂H₄

Disilene

382

Si₂H₄

Disilene

383

CH₃BH₂

methylborane

¹A^'

C_s

384

C₂H₅

Ethyl radical

²A^'

C_s

385

C₂H₅^-

Ethyl anion

¹A^'

C_s

386

C₂H₅⁺

Ethyl cation

¹A^'

C_s

387

C₂H₆

Ethane

¹A_1g

D_3d

388

C₂H₆

Ethane

¹A₁^'

D_3h

389

C₂H₆⁺

ethane cation

²B_g

C_2h

390

CH₃SiH₃

methyl silane

¹A₁

C₃

391

Si₂H₆

disilane

¹E_u

D_3d

392

GeH₃CH₃

methyl germane

¹A₁

C_3v

393

C₂H₇⁺

Ethane, protonated

¹A

C₂

394

LiN

Lithium Nitride

³Σ

C_∞v

395

LiN

Lithium Nitride

¹Σ

C_∞v

396

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

397

LiP

Lithium monophosphide

398

LiP

Lithium monophosphide

399

BeN

Beryllium mononitride

⁴Σ

C_∞v

400

BeN

Beryllium mononitride

²Π

C_∞v

401

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

402

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

403

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

404

MgN

Magnesium Nitride

405

MgN

Magnesium Nitride

406

BN^-

boron nitride anion

²Σ

C_∞v

407

AlN^-

aluminum mononitride anion

²Σ

C_∞v

408

AlN⁺

aluminum mononitride cation

²Π

C_∞v

409

Boron monophosphide

³Π

C_∞v

410

Boron monophosphide

¹Σ

C_∞v

411

AlP

Aluminum monophosphide

³Σ

C_∞v

412

AlP

Aluminum monophosphide

³Π

C_∞v

413

AlP

Aluminum monophosphide

¹Σ

C_∞v

414

GaN

Gallium mononitride

³Π

C_∞v

415

GaN

Gallium mononitride

¹Σ

C_∞v

416

GaP

Gallium monophosphide

³Σ

C_∞v

417

GaP

Gallium monophosphide

¹Σ

C_∞v

418

GaAs

Gallium arsenide

³Π

419

GaAs

Gallium arsenide

¹Σ

420

boron nitride

³Π

C_∞v

421

boron nitride

¹Σ

C_∞v

422

BN⁺

boron nitride cation

²Π

C_∞v

423

AlN

Aluminum nitride

³Π_i

C_∞v

424

AlN

Aluminum nitride

¹Σ

C_∞v

425

Cyano radical

²Σ

C_∞v

426

CN^-

cyanide anion

¹Σ

C_∞v

427

CN⁺

Cyano cation

¹Σ

C_∞v

428

Carbon monophosphide

²Σ

C_∞v

429

CP^-

carbon monophosphide anion

¹Σ

C_∞v

430

CP⁺

carbon monophosphide cation

³Σ

C_∞v

431

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

432

SiN

Silicon nitride

²Σ

C_∞v

433

SiN⁺

silicon mononitride cation

³Π

C_∞v

434

SiP

Silicon monophosphide

²Π

C_∞v

435

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

436

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

437

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

438

N₂

Nitrogen diatomic

439

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

440

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

441

Phosphorus mononitride

¹Σ

C_∞v

442

PN⁺

phosphorus nitride cation

²Π

C_∞v

443

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

444

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

445

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

446

AsN

Arsenic mononitride

¹Σ

C_∞v

447

AsP

Arsenic monophosphide

¹Σ

C_∞v

448

As₂

Arsenic diatomic

¹Σ_g

D_∞h

449

HNB

hydrogen nitrogen boron

²Σ

C_∞v

450

HNC

hydrogen isocyanide

¹Σ

C_∞v

451

HCN

Hydrogen cyanide

¹Σ

C_∞v

452

HCN^-

Hydrogen cyanide anion

²A^'

C_s

453

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

454

HNC⁺

hydrogen isocyanide cation

455

HCP

Phosphaethyne

¹Σ

C_∞v

456

HCP⁺

Phosphaethyne cation

457

NNH

Dinitrogen monohydride

²A^'

C_s

458

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

459

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

460

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

461

LiNH₂

lithium amide

462

HBNH

Boranimine

¹Σ

C_∞v

463

CNH₂

Aminomethylidyne radical

²B₂

C_2v

464

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

465

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

466

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

467

HCNH

methyleneazane

²A^'

CS cis

468

HCNH

methyleneazane

²A^'

CS trans

469

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

470

H₂NN

Isodiazene

471

N₂H₂

(E)-diazene

¹A_g

C_2h

472

N₂H₂

(Z)-Diazene

¹A₁

C_2v

473

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

474

CH₂NH

Methanimine

¹A^'

C_s

475

CH₂NH⁺

Methanimine cation

476

CHNH₂

aminomethylene

477

CHNH₂⁺

Aminocarbene cation

478

CH₂PH

Phosphaethene

¹A^'

C_s

479

BH₂NH₂

Boranamine

480

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

481

N₂H₄

Hydrazine

¹A

C₂

482

N₂H₄⁺

hydrazine cation

²A_G

C_2h

483

P₂H₄

Diphosphine

¹A

C₂

484

CH₃NH₂

methyl amine

¹A^'

C_s

485

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

486

CH₃PH₂

Methyl phosphine

¹A^'

C_s

487

SiH₃NH₂

Silane, amino

488

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

489

BH₃PH₃

borane phosphine

490

BH₃NH₃

borane ammonia

¹A₁

C_3v

491

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

492

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

493

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

494

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

495

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

496

N₂H₇⁺

ammonia ammonium dimer

497

LiO

lithium oxide

²Σ

C_∞v

498

LiO^-

lithium oxide anion

¹Σ

C_∞v

499

LiO^-

lithium oxide anion

³Σ

C_∞v

500

LiO⁺

lithium oxide cation

³Σ

C_∞v

501

LiO⁺

lithium oxide cation

¹Σ

C_∞v

502

LiS

Lithium monosulfide

²Π

C_∞v

503

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

504

NaO

sodium monoxide

²Σ

C_∞v

505

NaO^-

sodium oxide anion

¹Σ

C_∞v

506

NaO⁺

sodium oxide cation

³Σ

C_∞v

507

NaS

Sodium sulfide

²Π

C_∞v

508

CuO

Copper Monoxide

²Π

C_∞v

509

LiSe

Lithium monoselenide

510

BeO

beryllium oxide

¹Σ

C_∞v

511

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

512

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

513

BeS

beryllium sulfide

¹Σ

C_∞v

514

MgO

magnesium oxide

¹Σ⁺

C_∞v

515

MgO^-

magnesium oxide anion

²Σ

C_∞v

516

MgO⁺

magnesium oxide cation

²Π

C_∞v

517

MgS

magnesium sulfide

¹Σ

C_∞v

518

MgS^-

magnesium sulfide anion

²Σ

C_∞v

519

MgS⁺

magnesium sulfide cation

²Π

C_∞v

520

ZnO

zinc monoxide

¹Σ

C_∞v

521

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

522

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

523

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

524

boron monoxide

²Σ

C_∞v

525

BO^-

boron monoxide anion

¹Σ

C_∞v

526

AlO

Aluminum monoxide

²Σ

C_∞v

527

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

528

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

529

boron sulfide

²Σ

C_∞v

530

BS^-

boron monosulfide anion

¹Σ

C_∞v

531

BS⁺

boron monosulfide cation

¹Σ

C_∞v

532

AlS

Aluminum sulfide

²Σ

C_∞v

533

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

534

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

535

ScO

Scandium monoxide

²Σ

C_∞v

536

GaO

Gallium monoxide

²Σ

C_∞v

537

GaS

Gallium monosulfide

538

BO⁺

boron monoxide cation

¹Σ

C_∞v

539

Carbon monoxide

¹Σ

C_∞v

540

CO^-

carbon monoxide anion

²Π

C_∞v

541

CO⁺

carbon monoxide cation

²Σ

C_∞v

542

carbon monosulfide

¹Σ

C_∞v

543

CS^-

carbon monosulfide anion

²Π

C_∞v

544

CS⁺

carbon monosulfide cation

²Σ

C_∞v

545

SiO

Silicon monoxide

¹Σ

C_∞v

546

SiO^-

silicon monoxide anion

²Π

C_∞v

547

SiO⁺

silicon monoxide cation

²Σ

C_∞v

548

SiS

silicon monosulfide

¹Σ

C_∞v

549

SiS^-

silicon monosulfide anion

²Π

C_∞v

550

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

551

TiO

Titanium monoxide

³Δ

C_∞v

552

CSe

Carbon monoselenide

¹Σ

C_∞v

553

CSe^-

Carbon monoselenide anion

²Π

C_∞v

554

GeO

Germanium monoxide

¹Σ

C_∞v

555

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

556

GeS

Germanium monosulfide

¹Σ

C_∞v

557

SiSe

Silicon Monoselenide

558

SiSe⁺

Silicon Monoselenide cation

559

GeSe

Germanium monoselenide

560

Nitric oxide

²Π

C_∞v

561

NO^-

nitric oxide anion

³Σ

C_∞v

562

NO^-

nitric oxide anion

¹Δ

C_∞v

563

NO⁺

nitric oxide cation

¹Σ

C_∞v

564

Mononitrogen monosulfide

²Π

C_∞v

565

NS^-

nitrogen sulfide anion

³Σ

C_∞v

566

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

567

Phosphorus monoxide

²Π

C_∞v

568

phosphorus sulfide

²Σ

C_∞v

569

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

570

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

571

Vanadium monoxide

⁴Σ^-

572

AsO

Arsenic monoxide

²Π

C_∞v

573

NSe

Nitrogen monoselenide

²Π

C_∞v

574

AsS

Arsenic monosulfide

²Π

C_∞v

575

PSe

Phosphorus monoselenide

²Π

C_∞v

576

AsSe

Arsenic monoselenide

²Π

C_∞v

577

O₂

Oxygen diatomic

³Σ_g

D_∞h

578

O₂

Oxygen diatomic

¹Δ_g

D_∞h

579

O₂^-

oxygen diatomic anion

²Π

D_∞h

580

O₂^--

dioxygen dianion

581

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

582

Sulfur monoxide

³Σ

C_∞v

583

Sulfur monoxide

¹Σ

C_∞v

584

SO^-

sulfur monoxide anion

²Π

C_∞v

585

SO⁺

sulfur monoxide cation

²Π

C_∞v

586

S₂

Sulfur diatomic

³Σ_g

D_∞h

587

S₂

Sulfur diatomic

¹Σ

D_∞h

588

S₂^-

sulfur diatomic anion

²Π

D_∞h

589

S₂⁺

sulfur diatomic cation

²Π

D_∞h

590

SeO

Selenium monoxide

³Σ

C_∞v

591

SeO

Selenium monoxide

¹?

C_∞v

592

SeO^-

selenium monoxide anion

²Π

C_∞v

593

SeO⁺

selenium monoxide cation

²Π

C_∞v

594

SeS

Selenium monosulfide

³Σ

C_∞v

595

SeS^-

selenium monosulfide anion

²Π

C_∞v

596

SeS⁺

selenium monosulfide cation

²Π

C_∞v

597

Se₂

Selenium diatomic

³Σ_g

D_∞h

598

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

599

Se₂^-

selenium diatomic anion

²Π

D_∞h

600

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

601

LiOH

lithium hydroxide

¹Σ

C_∞v

602

NaOH

sodium hydroxide

¹Σ

C_∞v

603

BeOH

beryllium monohydroxide

²A^'

C_s

604

BeOH

beryllium monohydroxide

²Σ

C_∞v

605

MgOH

magnesium hydroxide

²A^'

C_s

606

HBO

Boron hydride oxide

¹Σ

C_∞v

607

HBS

hydrogen boron sulfide

¹Σ

C_∞v

608

COH

Hydroxymethylidyne

609

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

610

HCO

Formyl radical

²A^'

C_s

611

HCO^-

formyl anion

¹A^'

C_s

612

HCO⁺

Formyl cation

¹Σ

C_∞v

613

HCS

Thioformyl radical

²A^'

C_s

614

HCS^-

Thioformyl anion

¹A^'

C_s

615

HCS^-

Thioformyl anion

³A^"

C_s

616

HCS⁺

Thioformyl cation

¹Σ

C_∞v

617

HNO

Nitrosyl hydride

¹A^'

C_s

618

HNO^-

Nitrosyl hydride anion

²A^"

C_s

619

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

620

NOH

Hydroxyimidogen

³A^"

C_s

621

NOH⁺

O-protonated nitric oxide

²A^'

C_s

622

HNS

Sulfur imide

¹A^'

C_s

623

HO₂

Hydroperoxy radical

²A^"

C_s

624

HO₂^-

Hydroperoxy anion

¹A^'

C_s

625

HO₂⁺

Hydroperoxy cation

³A^"

C_s

626

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

627

HSO⁺

Sulfur Monoxide, S-protonated

628

SOH

Sulfur Hydroxide

629

SOH⁺

Sulfur Monoxide, protonated

630

HS₂

Thiosulfeno radical

²A^"

C_s

631

H₂CO

Formaldehyde

¹A₁

C_2v

632

H₂CO^-

formaldehyde anion

²A^'

C_s

633

H₂CO^-

formaldehyde anion

634

H₂CO⁺

formaldehyde cation

²B₂

C_2v

635

HOCH

hydroxycarbene

¹A^'

CS trans

636

HOCH

hydroxycarbene

¹A^'

CS cis

637

H₂CS

Thioformaldehyde

¹A₁

C_2v

638

H₂CS^-

thioformaldehyde anion

639

H₂CS^-

thioformaldehyde anion

640

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

641

H₂CSe

Selenoformaldehyde

642

H₂NO

nitroxide

²B₁

C_2v

643

H₂NO

nitroxide

²A^'

C_s

644

H₂O₂

Hydrogen peroxide

¹A

C₂

645

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

646

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

647

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

648

H₂OO

water oxide

649

HOSH

hydrogen thioperoxide

650

H₂S₂

Disulfane

¹A

C₂

651

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

652

H₂Se₂

hydrogen diselenide

653

CH₂OH

Hydroxymethyl radical

²A

C₁

654

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

655

CH₃O

Methoxy radical

²A^'

C₁

656

CH₃O^-

methoxy anion

¹A₁

C_3v

657

CH₃O⁺

Methoxy cation

³A₁

C_3v

658

CH₃S

thiomethoxy

²A^'

C_3v

659

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

660

NH₂OH

hydroxylamine

¹A^'

C_s

661

NH₂OH⁺

Hydroxylamine cation

662

NH₃O

Ammonia Oxide

¹A₁

C_3v

663

H₂POH

Phosphinous acid

¹A₁^'

CS trans

664

H₂POH

Phosphinous acid

¹A₁^'

CS cis

665

H₃PO

Phosphine oxide

¹A₁

C_3v

666

NH₂SH

Thiohydroxylamine

667

NH₂SH

Thiohydroxylamine

668

NH₃S

sulfidoazane

669

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

670

CH₃OH

Methyl alcohol

¹A^'

C_s

671

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

672

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

673

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

674

CH₃OH⁺

Methyl alcohol cation

²A

C₁

675

CH₃SH

Methanethiol

¹A^'

C_s

676

CH₃SH⁺

Methanethiol cation

²A^"

C_s

677

SiH₃OH

silanol

678

CH₃SeH

Methane selenol

¹A^'

C_s

679

NH₂OH₂⁺

protonated hydroxylamine

680

NH₃OH⁺

N-protonated hydroxylamine

681

H₂OH₂O

water dimer

¹A^'

C_s

682

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

683

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

684

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

685

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

686

LiF

lithium fluoride

¹Σ

C_∞v

687

LiCl

lithium chloride

¹Σ

C_∞v

688

LiCl^-

lithium chloride anion

²Σ

C_∞v

689

LiCl⁺

lithium chloride cation

²Π

C_∞v

690

NaF

sodium fluoride

¹Σ

C_∞v

691

NaF^-

sodium fluoride anion

²Σ

C_∞v

692

NaF⁺

sodium fluoride cation

²Σ

C_∞v

693

NaCl

Sodium Chloride

¹Σ

C_∞v

694

NaCl^-

sodium chloride anion

²Σ

C_∞v

695

NaCl⁺

sodium chloride cation

²Π

C_∞v

696

CuF

Copper monofluoride

¹Σ

C_∞v

697

LiBr

Lithium Bromide

¹Σ

C_∞v

698

LiBr^-

lithium bromide anion

²Σ

C_∞v

699

LiBr⁺

lithium bromide cation

²Π

C_∞v

700

CuCl

Copper monochloride

¹Σ

C_∞v

701

NaBr

Sodium Bromide

¹Σ

C_∞v

702

NaBr^-

sodium bromide anion

²Σ

C_∞v

703

NaBr⁺

sodium bromide cation

²Π

C_∞v

704

LiF^-

lithium fluoride anion

²Σ

C_∞v

705

LiF⁺

lithium fluoride cation

²Π

C_∞v

706

BeF

Beryllium monofluoride

²Σ

C_∞v

707

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

708

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

709

BeCl

beryllium monochloride

²Σ

C_∞v

710

MgF

Magnesium monofluoride

²Σ

C_∞v

711

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

712

MgCl

magnesium monochloride

²Σ

C_∞v

713

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

714

TiCl

Titanium Monochloride

⁴Σ

C_∞v

715

ZnF

Zinc monofluoride

²Σ

C_∞v

716

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

717

ZnCl

Zinc monochloride

²Σ

C_∞v

718

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

719

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

720

Boron monofluoride

¹Σ

C_∞v

721

BF^-

Boron monofluoride anion

²Π

C_∞v

722

BF⁺

Boron monofluoride cation

²Σ

C_∞v

723

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

724

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

725

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

726

BCl

boron monochloride

¹Σ

C_∞v

727

BCl^-

boron monochloride anion

²Π

C_∞v

728

BCl⁺

boron monochloride cation

²Σ

C_∞v

729

AlCl

Aluminum monochloride

¹Σ

C_∞v

730

AlCl^-

aluminum monochloride anion

²Π

C_∞v

731

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

732

ScF

Scandium monofluoride

¹Σ

C_∞v

733

BBr

Boron monobromide

¹Σ

C_∞v

734

GaF

Gallium monofluoride

¹Σ

C_∞v

735

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

736

AlBr

Aluminum monobromide

737

GaCl

Gallium monochloride

¹Σ_G

C_∞v

738

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

739

GaBr

Gallium monobromide

740

Fluoromethylidyne

²Π

C_∞v

741

CF^-

carbon monofluoride anion

³Σ

C_∞v

742

CF^-

carbon monofluoride anion

¹Σ

C_∞v

743

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

744

CCl

carbon monochloride

²Π

C_∞v

745

CCl^-

carbon monochloride anion

³Σ

C_∞v

746

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

747

SiF

silicon monofluoride

²Π

C_∞v

748

SiF^-

silicon monofluoride anion

³Σ

C_∞v

749

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

750

SiCl

Clorosilylidyne

²Π

C_∞v

751

CBr

Carbon monobromide

²Π

C_∞v

752

GeF

Germanium monofluoride

²Π

C_∞v

753

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

754

GeCl

Germanium monochloride

²Π

C_∞v

755

GeCl⁺

Germanium monochloride cation

756

SiBr

Silicon monobromide

²Π

C_∞v

757

SiBr⁺

Silicon monobromide cation

758

nitrogen fluoride

³Σ

C_∞v

759

nitrogen fluoride

¹Σ

C_∞v

760

NF^-

nitrogen monofluorine anion

²Π

C_∞v

761

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

762

NCl

nitrogen monochloride

³Σ

C_∞v

763

NCl

nitrogen monochloride

¹Σ

C_∞v

764

NCl^-

nitrogen monochloride anion

²Π

C_∞v

765

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

766

phosphorus monofluoride

³Σ

C_∞v

767

phosphorus monofluoride

¹Δ

C_∞v

768

PF^-

phosphorus monofluoride anion

²Π

C_∞v

769

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

770

PCl

phosphorus chloride

³Σ

C_∞v

771

PCl

phosphorus chloride

¹Σ

C_∞v

772

PCl^-

phosphorus monochloride anion

²Π

C_∞v

773

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

774

AsF

Arsenic monofluoride

³Σ

C_∞v

775

AsF

Arsenic monofluoride

¹Δ

C_∞v

776

NBr

nitrogen monobromide

³Σ^-

C_∞v

777

AsCl

Arsenic monochloride

³Σ

C_∞v

778

PBr

Phosphorus monobromide

779

Oxygen monofluoride

²Π

C_∞v

780

FO^-

flourine oxide anion

¹Σ

C_∞v

781

FO⁺

fluorine monoxide cation

³Σ

C_∞v

782

ClO

Monochlorine monoxide

²Π

C_∞v

783

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

784

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

785

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

786

Monosulfur monofluoride

²Π

C_∞v

787

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

788

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

789

SCl

sulfur monochloride

²Π

C_∞v

790

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

791

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

792

BrO

Bromine monoxide

²Π

C_∞v

793

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

794

BrO⁺

Bromine monoxide cation

795

SeF

Selenium monofluoride

²Π

C_∞v

796

SBr

Sulfur monobromide radical

797

SBr⁺

Sulfur monobromide cation

798

SeCl

Selenium monochloride

²Π

C_∞v

799

SeBr

Selenium monobromide

800

BrCl

Bromine monochloride

¹Σ

C_∞v

801

F₂

Fluorine diatomic

¹Σ_g

D_∞h

802

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

803

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

804

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

805

ClF^-

clorine monofluoride anion

²Σ

C_∞v

806

ClF⁺

clorine monofluoride cation

²Π

C_∞v

807

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

808

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

809

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

810

BrF

Bromine monofluoride

¹Σ

C_∞v

811

BrF^-

bromine fluoride anion

²Σ

C_∞v

812

BrF⁺

bromine fluoride cation

²Π

C_∞v

813

BrCl^-

bromine chloride anion

²Σ

C_∞v

814

BrCl⁺

bromine chloride cation

²Π

C_∞v

815

Br₂

Bromine diatomic

¹Σ_g

D_∞h

816

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

817

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

818

HCF

Fluoromethylene

¹A^'

C_s

819

HCF

Fluoromethylene

³A^"

C_s

820

HCCl

Chloromethylene

¹A^'

C_s

821

HCCl

Chloromethylene

³A^"

C_s

822

HSiF

fluorosilylene

823

HSiCl

Chlorosilylene

824

HSiBr

monobromosilylene

825

CHBr

bromomethylene

¹A^'

C_s

826

HOF

Hypofluorous acid

¹A^'

C_s

827

DOCl

Hypochlorous acid-d

¹A^'

C_s

828

HOCl

hypochlorous acid

¹A^'

C_s

829

HOCl⁺

hypochlorous acid cation

830

HOBr

Hypobromous acid

¹A^'

C_s

831

HOBr⁺

Hypobromous acid cation

²A^"

C_s

832

F₂H⁺

Fluorine, protonated

¹A^'

C_s

833

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

834

ClFH⁺

Chlorine fluoride, F-protonated

835

FClH⁺

Chlorine fluoride, Cl-protonated

836

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

837

CH₂Br

bromomethyl radical

²A^'

C_s

838

CH₂Br

bromomethyl radical

839

CH₂F

fluoromethyl radical

²A

C_s

840

CH₂F⁺

fluoromethyl cation

841

CH₂Cl⁺

chloromethyl cation

842

CH₂Cl

chloromethyl radical

²A^'

C_s

843

CH₂Cl

chloromethyl radical

²B₁

C_2v

844

NH₂F

monofluoroamine

¹A^'

C_s

845

NH₂Cl

chloramine

¹A^'

C_s

846

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

847

CH₃F⁺

methyl fluoride cation

848

CD₃F

methylfluoride-d3

¹A₁

C_3v

849

CH₃F

Methyl fluoride

¹A₁

C_3v

850

CD₃Cl

methyl chloride d3

¹A₁

C_3v

851

CH₃Cl

Methyl chloride

¹A₁

C_3v

852

CH₃Cl⁺

Methyl chloride cation

853

SiH₃F

monofluorosilane

¹A₁

C_3v

854

SiH₃Cl

chlorosilane

¹A₁

C₁

855

CH₃Br

methyl bromide

¹A₁

C_3v

856

GeH₃F

monofluorogermane

857

GeH₃Cl

monochlorogermane

858

SiH₃Br

bromosilane

¹A₁

C_3v

859

NH₃Cl⁺

protonated monochloroammonia

860

CH₃ClH⁺

methyl chloride, protonated

861

NH₄Cl

Ammonium chloride

862

LiNe⁺

Lithium Neon cation

863

Ne₂

Neon diatomic

¹Σ_g

D_∞h

864

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

865

Ar₂

Argon diatomic

¹S_g

D_∞h

866

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

867

Li₃

Lithium trimer

²B₂

C_2v

868

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

869

C₃

carbon trimer

¹Σ_g

D_∞h

870

C₃

carbon trimer

¹A₁

C_2v

871

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

872

SiC₂

Silicon dicarbide

873

C₃H₃

cyclopropenyl radical

²A^'

C_s

874

C₃H₃

Propargyl radical

²B₁

C_s

875

C₃H₃^-

Propargyl anion

¹A^'

C_s

876

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

877

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

878

C₃H₄

cyclopropene

¹A₁

C_2v

879

CH₂CCH₂

allene

¹A₁

D_2d

880

CH₃CCH

propyne

¹A^'

C_3v

881

C₃H₅

Allyl radical

²A₂

C_2v

882

C₃H₅⁺

Allyl cation

¹A₁

C_2v

883

CH₃CHCH

1-propenyl radical

²A^'

C_s

884

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

885

C₃H₆

Cyclopropane

¹A₁^'

D_3h

886

CH₂CHCH₃

Propene

¹A^'

C_s

887

C₃H₇

n-Propyl radical

²A^"

C₁

888

C₃H₇⁺

cyclopropane, protonated

889

CH₃CHCH₃

Isopropyl radical

²A

C₂

890

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

891

C₃H₈

Propane

¹A₁

C_2v

892

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

893

Si₃H₈

trisilane

894

LiCN

lithium cyanide

¹Σ

C*V LiCN

895

LiCN

lithium cyanide

¹A^'

C_s

896

LiCN

lithium cyanide

¹Σ

C*V LiNC

897

NaCN

Sodium Cyanide

¹Σ

C_∞v

898

NaCN

Sodium Cyanide

¹A

C_s

899

NaCN

Sodium Cyanide

¹Σ

C_∞v

900

ZnCN

Zinc monocyanide

²Σ

C_∞v

901

ZnNC

Zinc isocyanide

²Σ

C_∞v

902

AlCN

Aluminum monocyanide

903

AlNC

Aluminum isocyanide

904

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

905

CNN

Diazocarbene

906

NCN

Cyanoimidogen

³Σ_g

D_∞h

907

NCN

Cyanoimidogen

¹Σ_g

D_∞h

908

N₃

azide radical

²Π_g

D_∞h

909

N₃^-

azide anion

¹Σ_G

D_∞h

910

N₃⁺

azide cation

³Σ_g

D_∞h

911

N₃⁺

azide cation

³Σ

C_∞v

912

HCCN

cyanomethylene

³A^"

C_s

913

HCCN

cyanomethylene

³Σ

C_∞v

914

HCCN

cyanomethylene

915

HN₃

hydrogen azide

¹A^'

C_s

916

HN₃⁺

Hydrazoic acid cation

917

HNCNH

diiminomethane

¹A

C₂

918

CH₂N₂

diazirine

¹A₁

C_2v

919

CH₂NN

diazomethane

¹A₁

C_2v

920

NH₂CN

cyanamide

¹A^'

C_s

921

NH₂CN

cyanamide

¹A₁

C_2v

922

HNNNH⁺

1,2-Triazadienium

923

NH₂NN⁺

hydrazoic acid, protonated

924

CH₃CN

Acetonitrile

¹A₁

C_3v

925

CH₃CN^-

acetonitrile anion

²E

C_3v

926

CH₃CN^-

acetonitrile anion

²A^'

C_s

927

CH₃CN⁺

Acetonitrile cation

²E

C_3v

928

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

929

CH₃NC

methyl isocyanide

¹A₁

C_3v

930

CHNCH₂

2H-Azirine

931

CHNHCH

1H-Azirine

932

H₂CCNH

Ethenimine

933

H₂CNCH

methyleneaminomethylene

934

HCCNH₂

Ethynamine

935

HCNCH₂⁺

2H-Azirine cation

936

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

937

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

938

NH₂CNH⁺

cyanamide, cn protonated

939

NH₃CN⁺

cyanamide, amine protonated

940

CH₂CHNH

vinylazine

²A^"

CS cis

941

CH₂CHNH

vinylazine

²A^"

CS trans

942

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

943

NHCHNH₂

aminomethanimine

¹A

C₁

944

C₂H₅N

Aziridine

¹A^'

C₁

945

CH₂CHNH₂

aminoethene

¹A

C₁

946

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

947

CH₃CHNH

ethanimine

¹A^'

CS NH up

948

CH₃CHNH

ethanimine

¹A^'

CS NH down

949

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

950

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

951

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

952

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

953

CH₃CH₂NH₂

Ethylamine

954

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

955

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

956

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

957

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

958

Li₂O

dilithium oxide

¹Σ_g

D_∞h

959

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

960

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

961

Li₂S

dilithium sulfide

¹A₁

C_2v

962

Na₂O

disodium monoxide

¹Σ_g

Linear

963

Na₂O

disodium monoxide

¹A₁

C_2v

964

Na₂S

Sodium sulfide

965

Na₂S

Sodium sulfide

966

LiO₂

Lithium dioxide

967

NaO₂

Sodium superoxide

968

CCO

Dicarbon monoxide

³Σ

C_∞v

969

CCO

Dicarbon monoxide

¹Π

C_∞v

970

CNO^-

fulminate

¹Σ

C_∞v

971

NCO

isocyanato radical

²Π

C_∞v

972

NCO^-

cyanate

¹Σ

C_∞v

973

SCN

thiocyanato radical

²Π

C_∞v

974

SCN^-

thiocyanide anion

¹Σ

C_∞v

975

BO₂

Boron dioxide

²A^'

D_∞h

976

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

977

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

978

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

979

N₂O

Nitrous oxide

¹Σ

C_∞v

980

N₂O^-

Nitrous oxide anion

²A^'

C_s

981

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

982

NNS

Nitrogen sulfide

¹Σ

C_∞v

983

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

984

CO₂

Carbon dioxide

¹Σ_g

D_∞h

985

CO₂^-

Carbon dioxide anion

²A₁

C_2v

986

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

987

OCS

Carbonyl sulfide

¹Σ

C_∞v

988

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

989

SiO₂

silicon dioxide

¹Σ_g

D_∞h

990

CS₂

Carbon disulfide

¹Σ_g

D_∞h

991

CS₂^-

Carbon disulfide anion

²A₁

C_2v

992

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

993

TiO₂

Titanium dioxide

¹A₁

C_2v

994

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

995

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

996

OCSe

Carbonyl selenide

¹Σ

C_∞v

997

SCSe

Carbon sulfide selenide

998

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

999

CSe₂

Carbon diselenide

¹A₁

D_∞h

1000

NO₂

Nitrogen dioxide

²A₁

C_2v

1001

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1002

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1003

NSO

sulfinyl amidogen

1004

PO₂

Phosphorus dioxide

²A₁

C_2v

1005

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1006

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1007

SNO

Nitrogen oxide sulfide

1008

AsO₂

Aresenic dioxide

²A₁

C_2v

1009

O₃

Ozone

¹A₁

C_s

1010

O₃^-

Ozone anion

²B₁

C_2v

1011

O₃⁺

Ozone cation

²A₁

C_2v

1012

SO₂

Sulfur dioxide

¹A₁

C_2v

1013

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1014

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1015

SSO

Disulfur monoxide

¹A^'

C_s

1016

S₃

Sulfur trimer

¹A₁

C_2v

1017

S₃

Sulfur trimer

1018

S₃^-

Sulfur trimer anion

²B₁

C_2v

1019

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1020

SeO₂

Selenium dioxide

¹A₁

C_2v

1021

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1022

HCCO

ketenyl radical

²Π

C_∞v

1023

HCCO

ketenyl radical

²A^"

C_s

1024

HCNO

fulminic acid

¹Σ

C_∞v

1025

HCNO

fulminic acid

¹A^'

C_s

1026

HNCO

Isocyanic acid

¹A^'

C_s

1027

HOCN

cyanic acid

¹A^'

C_s

1028

HNCS

Isothiocyanic acid

1029

HSCN

thiocyanic acid

¹A^'

C_s

1030

HCO₂^-

formate anion

¹A₁

C_2v

1031

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1032

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1033

HCOO

formate neutral radical

²A^'

C_s

1034

HOCO

Hydrocarboxyl radical

¹A^'

cis

1035

HOCO

Hydrocarboxyl radical

¹A^'

trans

1036

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1037

HNO₂

Nitrous acid

¹A^'

C_s

1038

HNO₂⁺

nitrous acid cation

²A^'

C_s

1039

O₃H⁺

protonated ozone

¹A^'

C_s

1040

O₃H⁺

protonated ozone

1041

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1042

C₂H₂O

Oxirene

¹A₁

C_2v

1043

CH₂CO

Ketene

¹A₁

C_2v

1044

CH₂CO⁺

Ketene cation

²B₁

C_2v

1045

HCCOH

ethynol

¹A^'

C_s

1046

CH₂CS

Thioketene

1047

Be(OH)₂

Beryllium hydroxide

1048

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1049

NH₂NO

Nitrosamide

¹A

C₁

1050

CH₂O₂

Dioxirane

¹A₁

C_2v

1051

H₂COO

Dioxymethyl radical

²A^'

C_s

1052

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1053

HCOOH

Formic acid

¹A^'

C_s

1054

HCOOH

Formic acid

1055

H₂O₃

Hydrogen trioxide

¹A

C₂

1056

HSSSH

trisulfane

¹A

C₂

1057

HSSSH

trisulfane

¹A^'

C_s

1058

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1059

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1060

BH₃CO

Borane carbonyl

¹A₁

C_3v

1061

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1062

CH₂CHO

Vinyloxy radical

²A^"

C_s

1063

CH₂COH⁺

ketene, protonated

1064

CH₃CO

Acetyl radical

²A^'

C_s

1065

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1066

CH₂NOH

formaldoxime

¹A^'

C_s

1067

CH₃NO

nitrosomethane

¹A^'

C_s

1068

CHONH₂

formamide

¹A^'

Planar

1069

CHONH₂

formamide

¹A

Non-Planar

1070

CNOH₃

1,2-oxaziridine

¹A

C₁

1071

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1072

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1073

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1074

CHSNH₂

thioformamide

1075

NHCHSH

Methanimidothioic acid

1076

CH₂OOH

CH2OOH radical

²A

C₁

1077

CH₃OO

methylperoxy radical

²A^"

C_s

1078

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1079

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1080

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1081

C₂H₄O⁺

ethylene oxide cation

1082

CH₂CHOH

ethenol

¹A^'

C_s

1083

CH₃CHO

Acetaldehyde

¹A^'

C_s

1084

CH₃CHO⁺

acetaldehyde cation

1085

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1086

C₂H₄S

Thiirane

¹A₁

C_2v

1087

CH₂CHSH

Ethenethiol

1088

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1089

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1090

NH₂CHOH⁺

Formamide, O-protonated

1091

CH₂(OH)₂

methanediol

¹A

C₂

1092

CH₃OOH

Methyl peroxide

¹A

C₁

1093

CH₃SSH

Hydrogen methyl disulfide

1094

HSCH₂SH

Methanedithiol

1095

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1096

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1097

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1098

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1099

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1100

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1101

CH₃OCH₂

methoxymethyl radical

²A

C₁

1102

NH₂CH₂OH

aminomethanol

1103

CH₃CH₂OH

Ethanol

¹A^'

C_s

1104

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1105

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1106

CH₃CH₂SH

ethanethiol

¹A

C₁

1107

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1108

CH₃SCH₃⁺

dimethyl sulfide cation

1109

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1110

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1111

H₂OCH₃OH

water methanol dimer

¹A

C₁

1112

CuF₂

Copper difluoride

²Π_g

D_∞h

1113

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1114

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1115

FCN

Cyanogen fluoride

¹Σ

C_∞v

1116

ClCN

chlorocyanogen

¹Σ

C_∞v

1117

BrCN

Cyanogen bromide

¹Σ

C_∞v

1118

FBO

Boron monofluoride monoxide

1119

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1120

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1121

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1122

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1123

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1124

BeBr₂

Beryllium bromide

1125

FCO

Carbonyl fluoride

²A^'

C_s

1126

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1127

ClCO

carbonyl monochloride

²A^'

C_s

1128

BF₂

Boron difluoride radical

²A₁

C_2v

1129

FNO

Nitrosyl fluoride

¹A^'

C_s

1130

ClNO

Nitrosyl chloride

¹A^'

C_s

1131

FNS

Thionitrosyl fluoride

¹A^'

C_s

1132

FSN

Thiazyl fluoride

¹A^'

C_s

1133

OPCl

Phosphorus oxychloride

1134

BrNO

Nitrosyl bromide

¹A^'

C_s

1135

CF₂

Difluoromethylene

¹A₁

D_∞h

1136

CF₂

Difluoromethylene

³B₁

C_2v

1137

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1138

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1139

CFCl

chlorofluoromethylene

¹A^'

C_s

1140

SiF₂

Silicon difluoride

¹A₁

C_2v

1141

SiF₂

Silicon difluoride

³B₁

C_2v

1142

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1143

CCl₂

dichloromethylene

¹A₁

C_2v

1144

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1145

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1146

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1147

GeF₂

Germanium difluoride

¹A₁

C_2v

1148

GeCl₂

Germanium dichloride

¹A₁

C_2v

1149

CBr₂

dibromomethylene

¹A₁

C_2v

1150

CBr₂

dibromomethylene

³B₁

C_2v

1151

FOO

Dioxygen monofluoride radical

²A^"

C_s

1152

FOO⁺

Fluorine dioxide cation

1153

ClOO

chloroperoxy radical

²A^"

C_s

1154

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1155

OClO

Chlorine dioxide

²B₁

D_∞h

1156

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1157

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1158

ClSO

Sulfur chloride oxide

²A^"

C_s

1159

ClS₂

Sulfur chloride

²A^"

C_s

1160

BrOO

Bromine dioxide

1161

OBrO

Bromine dioxide radical

²B₁

C_2v

1162

NF₂

Difluoroamino radical

²B₁

C_2v

1163

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1164

PF₂

Phosphorus difluoride

1165

PF₂⁺

Phosphorus difluoride cation

1166

FClO

chlorosyl fluoride

¹A^'

C_s

1167

F₂O

Difluorine monoxide

¹A₁

C_2v

1168

ClOF

Chlorine hypofluorite

¹A^'

C_s

1169

SF₂

sulfur difluoride

¹A₁

C_2v

1170

SF₂^-

sulfur difluoride anion

²A^'

C_s

1171

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1172

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1173

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1174

SCl₂

Sulfur dichloride

¹A₁

C_2v

1175

SeF₂

Selenium difluoride

1176

BrOCl

Bromine hypochlorite

¹A^'

C_s

1177

SeCl₂

Selenium Dichloride

1178

SBr₂

Sulfur dibromide

1179

SeBr₂

Selenium dibromide

1180

BrOBr

Bromine oxide

¹A₁

C_2v

1181

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1182

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1183

Br₃^-

tribromide anion

1184

SFCl

Sulfur chloride fluoride

1185

HCCF

Fluoroacetylene

¹Σ

C_∞v

1186

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1187

HCCCl

Chloroacetylene

¹Σ

C_∞v

1188

HCCBr

bromoacetylene

¹Σ

C_∞v

1189

HFCO

formyl fluoride

¹A^'

C_s

1190

HFCO⁺

formyl fluoride cation

²A^'

C_s

1191

COHCl

Formyl chloride

¹A^'

C_s

1192

COHBr

Formyl bromide

¹A^'

C_s

1193

BHF₂

Difluoroborane

¹A₁

C_2v

1194

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1195

CHCl₂

dichloromethyl radical

²B₁

C_2v

1196

CHCl₂

dichloromethyl radical

²A^'

C_s

1197

CHF₂

difluoromethyl radical

²A

C_s

1198

CHF₂⁺

difluoromethyl cation

1199

CHFCl

Chlorofluoromethyl radical

1200

CHFCl⁺

Chlorofluoromethyl cation

1201

CHCl₂⁺

dichloromethyl cation

1202

CHBr₂

dibromomethyl radical

1203

NHF₂

difluoramine

1204

NHCl₂

dichloroamine

1205

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1206

CH₂FCl

fluorochloromethane

¹A^'

C_s

1207

SiH₂F₂

difluorosilane

1208

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1209

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1210

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1211

CH₂Br₂

dibromomethane

¹A₁

C_2v

1212

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1213

CH₃MgBr

Methyl Magnesium Bromide

1214

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1215

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1216

C₂H₃Br

vinyl bromide

¹A^'

C_s

1217

CH₂FOH

fluoromethanol

1218

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1219

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1220

CHClCH₃

1-chloroethyl radical

²A

C₁

1221

C₂H₅F

fluoroethane

¹A^'

C_s

1222

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1223

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1224

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1225

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1226

C₄

Carbon tetramer

³Σ_g

D_∞h

1227

C₄

Carbon tetramer

1228

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1229

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1230

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1231

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1232

C₄H₄

cyclobutadiene

¹A_g

D_2h

1233

C₄H₄

Tetrahedrane

1234

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1235

C₄H₆

1-Methylcyclopropene

¹A

C₁

1236

C₄H₆

Cyclobutene

¹A₁

C_2v

1237

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1238

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1239

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1240

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1241

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1242

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1243

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1244

C₄H₈

methylcyclopropane

¹A^'

C_s

1245

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1246

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1247

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1248

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1249

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1250

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1251

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1252

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1253

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1254

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1255

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1256

Li₃N

trilithium nitride

¹A^'

D_3h

1257

Li₃N

trilithium nitride

¹A₁

C_3v

1258

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1259

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1260

P₄

Phosphorus tetramer

¹A₁

T_d

1261

As₄

Arsenic tetramer

¹A₁

T_d

1262

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1263

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1264

H₂CNCN

cyanamide, methylene

1265

HNCCNH

Ethenediimine

1266

C₃H₃N

acrylonitrile

¹A^'

C_s

1267

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1268

CH₃N₃

methyl azide

¹A^'

C_s

1269

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1270

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1271

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1272

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1273

CH₅N₃

Guanidine

¹A

C₁

1274

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1275

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1276

H₂NCHCHNH₂

diaminoethylene

1277

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1278

CH₆N₃⁺

guanidinium

¹A₁

D₃

1279

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1280

CH₇N₃

triaminomethane

1281

C₄H₈

cyclobutane

¹A₁

D_2d

1282

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1283

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1284

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1285

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1286

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1287

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1288

N(SiH₃)₃

trisilylamine

1289

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1290

(CH₃)₃NH⁺

protonated trimethyl amine

1291

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1292

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1293

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1294

ONNO

NO dimer

¹A_g

trans C2H

1295

ONNO

NO dimer

¹A₁

cis C2V

1296

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1297

CO₃^--

carbonate

¹A₁^'

D_3h

1298

CS₃^--

Carbonotrithioate

1299

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1300

NO₃

Nitrogen trioxide

²B₂

one long, two short

1301

NO₃^-

nitrate anion

¹A₁^'

D_3h

1302

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1303

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1304

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1305

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1306

SO₃^--

Sulfate dianion

1307

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1308

SeO₃

selenium trioxide

¹A₁^'

D_3h

1309

S₄

Sulfur tetramer

1310

S₄

Sulfur tetramer

1311

S₄

Sulfur tetramer

1312

HCO₃^-

bicarbonate anion

¹A^'

C_s

1313

HNO₃

Nitric acid

¹A^'

C_s

1314

HSO₃

Hydroxysulfonyl radical

²A

C₁

1315

NH₂NO₂

nitramide

¹A^'

C_s

1316

C₃H₂O

Propadienal

1317

C₃H₂O

Propadienal

1318

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1319

H₂CO₃

Carbonic acid

¹A₁

C_2v

1320

H₂CO₃

Carbonic acid

1321

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1322

H₂SO₃

Sulfurous acid

¹A^'

C_s

1323

C₂H₃NO

Nitrosoethylene

1324

CH₃NCO

methylisocyante

1325

HOCH₂CN

cyanomethanol

1326

CH₃COO^-

acetate anion

¹A^'

eclipsed

1327

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1328

CH₃ONO

Methyl nitrite

¹A^'

C₁

1329

NH₂COOH

Carbamic acid

¹A^'

C_s

1330

NH₂COOH

Carbamic acid

¹A

C₁

1331

H₃BO₃

Boric acid

¹A^'

C_3h

1332

H₃AlO₃

Aluminum hydroxide

1333

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1334

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1335

C₃H₄O

allenol

¹A^'

C_s

1336

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1337

C₃H₄O

Methylketene

¹A^'

C_s

1338

CH₂CHCHO

Acrolein

¹A^'

C_s

1339

CH₂CHCHO

Acrolein

1340

NH₂CONH₂

Urea

¹A

C₂

1341

NH₂CONH₂

Urea

¹A^'

C_s

1342

NH₂CONH₂

Urea

¹A₁

C_2v

1343

NH₂CSNH₂

Thiourea

¹A

C₂

1344

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1345

CH₃COOH

Acetic acid

¹A^'

C_s

1346

CH₃OCHO

methyl formate

¹A^'

C_s

1347

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1348

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1349

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1350

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1351

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1352

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1353

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1354

CH₂C(OH)NH₂

1-amino vinyl alchohol

1355

CH₃C(OH)=NH

Ethaninidic acid

1356

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1357

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1358

CH₃CONH₂

Acetamide

¹A^'

C₁

1359

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1360

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1361

CH₃CSNH₂

Ethanethioamide

1362

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1363

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1364

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1365

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1366

C₃H₅OH

Cyclopropanol

¹A

C₁

1367

C₃H₆O

2-Propen-1-ol

¹A

C₁

1368

C₃H₆O

Acetone enol

¹A^'

C_s

1369

C₃H₆O

Oxetane

¹A₁

C_2v

1370

C₃H₆O

Oxetane

¹A^'

C_s

1371

C₃H₆O

Propylene oxide

¹A

C₁

1372

CH₃CH₂CHO

Propanal

¹A^'

C_s

1373

CH₃COCH₃

Acetone

¹A₁

C_2v

1374

CH₃COCH₃^-

acetone anion

²A^'

C_s

1375

C₃H₆S

Thietane

¹A^'

C_s

1376

C₃H₆S

Thiirane, methyl-

¹A

C₁

1377

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1378

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1379

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1380

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1381

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1382

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1383

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1384

C₃H₇OH

1-Propanol

¹A^'

C_s

1385

C₃H₇OH

1-Propanol

1386

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1387

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1388

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1389

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1390

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1391

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1392

Li₂F₂

Lithium fluoride dimer

1393

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1394

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1395

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1396

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1397

FNO₂

Nitryl fluoride

¹A₁

C_2v

1398

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1399

ClNO₂

Nitryl chloride

¹A₁

C_2v

1400

ClONO

chlorine nitrite

¹A^'

CS cis

1401

BrONO

Bromine nitrite

¹A^'

CS cis

1402

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1403

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1404

CF₂O

Carbonic difluoride

¹A₁

C_2v

1405

CF₂O⁺

Carbonic difluoride cation

1406

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1407

CCl₂O

Phosgene

¹A₁

C_2v

1408

Cl₂CS

Thiophosgene

¹A₁

C_2v

1409

COBr₂

Carbonic dibromide

¹A₁

C_2v

1410

BF₃

Borane, trifluoro-

¹A^'

D_3h

1411

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1412

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1413

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1414

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1415

BF₃⁺

boron trifluoride cation

1416

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1417

BClF₂

Chlorodifluoroborane

1418

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1419

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1420

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1421

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1422

BCl₃⁺

Boron Trichloride cation

1423

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1424

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1425

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1426

BBr₃

Boron tribromide

¹A₁^'

D_3h

1427

ClO₃^-

chlorate anion

¹A₁

C_3v

1428

CF₃

Trifluoromethyl radical

²A₁

C_3v

1429

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1430

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1431

CF₂Cl

difluorochloromethyl radical

1432

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1433

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1434

CFCl₂

dichlorofluoromethyl radical

1435

CCl₃

Trichloromethyl radical

²A₁

C₃

1436

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1437

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1438

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1439

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1440

CBr₃

tribromomethyl radical

1441

FOOF

Perfluoroperoxide

¹A

C₂

1442

ClO₂F

Chloryl fluoride

¹A^'

C_s

1443

F₂SO

Thionyl Fluoride

¹A^'

C_s

1444

ClOOCl

Dichlorine dioxide

¹A

C₂

1445

FSSF

Difluorodisulfane

¹A

C₂

1446

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1447

SOCl₂

thionyl chloride

¹A^'

C_s

1448

SSCl₂

Thiothionyl chloride

1449

SeOCl₂

selenium oxychloride

¹A^'

C_s

1450

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1451

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1452

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1453

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1454

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1455

NCl₃

nitrogen trichloride

¹A₁

C_3v

1456

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1457

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1458

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1459

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1460

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1461

ClSSCl

Disulfur dichloride

¹A

C₂

1462

SF₃

Sulfur trifluoride

²A^'

C_s

1463

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1464

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1465

BrF₃

Bromine trifluoride

¹A₁

C_2v

1466

HClO₃

Chloric Acid

¹A^'

C_s

1467

HClO₃

Chloric Acid

¹A

C₁

1468

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1469

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1470

SiHF₃

trifluorosilane

1471

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1472

CDCl₃

trichloromethane-d

¹A₁

C_3v

1473

CHCl₃

Chloroform

¹A₁

C_3v

1474

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1475

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1476

CHFClBr

fluorochlorobromomethane

¹A

C₁

1477

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1478

CHBr₂F

dibromofluoromethane

1479

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1480

CHBr₃

bromoform

¹A₁

C_3v

1481

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1482

AsF₃H⁺

Arsenic trifluoride, protonated

1483

C₂H₂F₂

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

¹A_g

C_2h

1484

C₂H₂F₂

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

¹A₁

C_2v

1485

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1486

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1487

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1488

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1489

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1490

CHClCHCl

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

¹A_g

C_2h

1491

CHClCHCl

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

¹A₁

C_2v

1492

CHBrCHBr

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

1493

CHBrCHBr

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

1494

CH₃COF

Acetyl fluoride

¹A^'

NULL

1495

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1496

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1497

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1498

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1499

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1500

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1501

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1502

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1503

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1504

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1505

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1506

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1507

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1508

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1509

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1510

CH₂CHCH₂F

Allyl Fluoride

1511

CH₂CHCH₂F

Allyl Fluoride

1512

CH₃CHCHF

trans-1-Fluoro-1-propene

1513

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1514

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1515

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1516

CH₂FCH₂OH

2-fluoroethanol

1517

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1518

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1519

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1520

CH₂FCH₂CH₃

1-Fluoropropane

1521

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1522

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1523

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1524

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1525

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1526

B₅H₉

pentaborane9

1527

C₅H₄

pentatetraene

1528

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1529

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1530

C₅H₆

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

¹A^'

C_s

1531

C₅H₆

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

¹A^'

C_s

1532

C₅H₆

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

¹A^'

C_s

1533

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1534

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1535

C₅H₆

Propellane

¹A₁

D_3h

1536

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1537

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1538

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1539

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1540

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1541

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1542

C₅H₈

1,4-Pentadiene

¹A

C₂

1543

C₅H₈

1-pentyne

¹A^'

C_s

1544

C₅H₈

2,3-Pentadiene

¹A

C₁

1545

C₅H₈

Bicyclo[1.1.1]pentane

1546

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1547

C₅H₈

Cyclopentene

¹A^'

C_s

1548

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1549

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1550

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1551

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1552

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1553

C₅H₁₀

Cyclopentane

¹A

C₁

1554

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1555

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1556

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1557

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1558

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1559

C₅H₁₂

Pentane

¹A₁

C_2v

1560

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1561

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1562

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1563

C₃H₂N₂

Malononitrile

¹A₁

C_s

1564

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1565

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1566

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1567

C₄H₄N

pyrrolide radical

²A₂

C_2v

1568

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1569

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1570

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1571

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1572

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1573

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1574

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1575

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1576

C₄H₅N

Pyrrole

¹A₁

C_2v

1577

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1578

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1579

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1580

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1581

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1582

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1583

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1584

C₅H₈

Spiropentane

¹A₁

D_2d

1585

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1586

C₄H₉N

Pyrrolidine

¹A^'

C_s

1587

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1588

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1589

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1590

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1591

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1592

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1593

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1594

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1595

B₂O₃

diboron trioxide

1596

B₂O₃

diboron trioxide

1597

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1598

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1599

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1600

PO₄^---

phosphate

¹A₁

T_d

1601

SO₄^--

sulfate

¹A₁

T_d

1602

HOONO₂

peroxy nitric acid

¹A

C₁

1603

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1604

CHOOCHO

diformyl ether

1605

H₂SO₄

Sulfuric acid

¹A

C₁

1606

H₂SeO₄

Selenic acid

¹A

C₂

1607

C₃H₃NO

Isoxazole

¹A^'

C_s

1608

C₃H₃NO

Oxazole

¹A^'

C_s

1609

C₃H₃NS

Thiazole

1610

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1611

H₃PO₄

Phosphoric Acid

¹A

C₃

1612

C₄H₄O

Furan

¹A₁

C₂

1613

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1614

C₄H₄S

Thiophene

¹A₁

C_2v

1615

C₄H₄Se

selenophene

1616

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1617

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1618

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1619

C₃H₄O₂

propanedial

¹A

C₁

1620

C₃H₄O₂

propenalol

¹A^'

C_s

1621

HOCHCCHOH

allenediol

¹A

C₂

1622

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1623

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1624

CH₂CHCONH₂

Acrylamide

¹A

C_s

1625

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1626

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1627

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1628

H₂NCH₂COOH

Glycine

¹A^'

C_s

1629

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1630

C₄H₆O

cis-2-butenal

¹A

C_s

1631

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1632

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1633

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1634

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1635

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1636

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1637

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1638

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1639

CH₂CHSCHCH₂

Divinyl sulfide

1640

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1641

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1642

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1643

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1644

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1645

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1646

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1647

C₃H₇NO

dimethylformamide

¹A^'

C_s

1648

C₃H₇NO

Propanamide

¹A^'

C₁

1649

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1650

C₄H₈O

Cyclobutanol

¹A^'

C₁

1651

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1652

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1653

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1654

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1655

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1656

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1657

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1658

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1659

C₃H₈O₂

Propylene glycol

¹A

C₁

1660

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1661

C₄H₁₀O

1-Butanol

¹A^'

C_s

1662

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1663

C₄H₁₀O

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

¹A

C₁

1664

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1665

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1666

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1667

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1668

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1669

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1670

C₄H₉SH

1-Butanethiol

1671

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1672

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1673

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1674

FNO₃

Fluorine nitrate

¹A^'

C_s

1675

ClONO₂

Chlorine nitrate

¹A^'

C_s

1676

BrONO₂

Bromine nitrate

¹A^'

C_s

1677

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1678

ClO₄^-

perchlorate anion

¹A₁

T_d

1679

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1680

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1681

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1682

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1683

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1684

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1685

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1686

CF₄

Carbon tetrafluoride

¹A₁

T_d

1687

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1688

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1689

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1690

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1691

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1692

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1693

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1694

CCl₄

Carbon tetrachloride

¹A₁

T_d

1695

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1696

CBrCl₂F

bromodichlorofluoromethane

1697

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1698

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1699

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1700

CBr₂ClF

dibromochlorofluoromethane

1701

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1702

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1703

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1704

CBr₄

Carbon tetrabromide

¹A₁

T_d

1705

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1706

GeBr₄

Germanium tetrabromide

1707

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1708

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1709

SeF₄

Selenium tetrafluoride

1710

SCl₄

Sulfur tetrachloride

1711

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1712

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1713

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1714

HClO₄

perchloric acid

¹A

C_s

1715

HSO₃F

Fluorosulfonic acid

¹A

C₁

1716

CF₃OH

trifluoromethanol

¹A^'

C_s

1717

CH₂ClCCCl

1,3-dichloropropyne

1718

CHCl₂CCH

3,3-dichloropropyne

1719

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1720

CHCl₂CHO

dichloroacetaldehyde

1721

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1722

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1723

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1724

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1725

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1726

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1727

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1728

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1729

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1730

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1731

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1732

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1733

CH₂FCH₂CH₂F

1,3-difluoropropane

1734

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1735

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1736

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1737

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1738

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1739

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1740

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1741

CH₃CClCHCH₃

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

¹A^'

C_s

1742

CH₃CClCHCH₃

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

¹A^'

C_s

1743

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1744

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1745

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1746

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1747

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1748

C₂H₂N₂O

Furazan

1749

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1750

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1751

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1752

C₆H₄

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

¹A_g

C_s

1753

C₆H₄

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

¹A₁

C_2v

1754

C₆H₄

Benzyne

¹A₁

C_2v

1755

C₆H₅

phenyl

²A₁

C_2v

1756

C₆H₅^-

phenyl anion

¹A₁

C_2v

1757

C₆H₆

Prismane

1758

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1759

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1760

C₆H₆

Benzene

¹A_1g

D_6h

1761

C₆H₆

Benzvalene

¹A₁

C_2v

1762

C₆H₆

Dewar Benzene

1763

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1764

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1765

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1766

C₆H₈

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

¹A_g

C_s

1767

C₆H₈

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

¹A^'

C_2h

1768

C₆H₈

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

¹A₁

C_2v

1769

C₆H₈

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

¹A₁

C_2v

1770

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1771

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1772

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1773

C₆H₈

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

¹A_g

D_2h

1774

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1775

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1776

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1777

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1778

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1779

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1780

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1781

C₆H₁₀

1-Hexyne

¹A^'

C_s

1782

C₆H₁₀

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

¹A_g

C_2h

1783

C₆H₁₀

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

¹A^'

C_s

1784

C₆H₁₀

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

¹A^'

C_s

1785

C₆H₁₀

2-Hexyne

¹A^'

C₁

1786

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1787

C₆H₁₀

cyclohexene

¹A

C₂

1788

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1789

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1790

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1791

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1792

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1793

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1794

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1795

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1796

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1797

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1798

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1799

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1800

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1801

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1802

C₆H₁₂

hex-1-ene

¹A^'

C_s

1803

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1804

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1805

C₆H₁₄

Hexane

¹A_g

C_2h

1806

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1807

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1808

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1809

N₃P₃

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

1810

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1811

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1812

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1813

CH₃N₅

5-Aminotetrazole

¹A

C₁

1814

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1815

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1816

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1817

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1818

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1819

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1820

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1821

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1822

C₅H₅N

Pyridine

¹A₁

C_2v

1823

B₃N₃H₆

borazine

¹A₁^'

D_3h

1824

C₆H₆

Fulvene

¹A₁

C_2v

1825

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1826

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1827

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1828

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1829

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1830

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1831

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1832

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1833

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1834

C₅H₉N

Pentanenitrile

¹A^'

C_s

1835

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1836

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1837

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1838

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1839

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1840

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1841

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1842

C₂O₄^--

oxalate anion

¹A₁

D_2d

1843

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1844

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1845

C₃H₂O₃

vinylene carbonate

1846

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1847

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1848

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1849

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1850

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1851

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1852

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1853

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1854

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1855

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1856

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1857

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1858

C₄H₅NS

4-Methylthiazole

¹A

C₁

1859

C₅H₆O

2H-Pyran

1860

C₅H₆O

Pentadienal

1861

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1862

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1863

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1864

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1865

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1866

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1867

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1868

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1869

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1870

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1871

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1872

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1873

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1874

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1875

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1876

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1877

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1878

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1879

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1880

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1881

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1882

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1883

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1884

C₄H₇NO

Methacrylamide

¹A

C₁

1885

C₄H₇NO

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

¹A^'

C₁

1886

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1887

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1888

C₃H₇ONO

Propyl nitrite

¹A

C₁

1889

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1890

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1891

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1892

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1893

NH₂COOC₂H₅

Urethane

¹A

C₁

1894

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1895

C₅H₈O

Cyclopentanone

¹A

C₂

1896

C₅H₈O

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

¹A

C₁

1897

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1898

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1899

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1900

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1901

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1902

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1903

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1904

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1905

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1906

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1907

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1908

C₄H₉NO

Butanamide

¹A

C₁

1909

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1910

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1911

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1912

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1913

C₅H₁₀O

2-Pentanone

¹A^'

C_s

1914

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1915

C₅H₁₀O

Cyclopentanol

¹A

C₁

1916

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1917

C₅H₁₀O

Pentanal

¹A^'

C₁

1918

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1919

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1920

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1921

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1922

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1923

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1924

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1925

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1926

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1927

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1928

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1929

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1930

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1931

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1932

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1933

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1934

C₅H₁₂O

2-Pentanol

¹A

C₁

1935

C₅H₁₂O

3-Pentanol

¹A

C₁

1936

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1937

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1938

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1939

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1940

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1941

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1942

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1943

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1944

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1945

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1946

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1947

C₅H₁₂S

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

¹A^'

C₁

1948

C₄F₂

difluorobutadiyne

1949

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1950

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1951

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1952

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1953

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1954

C₂ClF₃

Ethene, chlorotrifluoro-

1955

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1956

CFClCClF

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

¹A_G

C_2h

1957

CFClCFCl

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

¹A₁

C_2v

1958

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1959

C₂Br₄

tetrabromoethene

1960

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1961

SiF₅^-

silicon pentafluoride anion

1962

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1963

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1964

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1965

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1966

SF₅

Sulfur pentafluoride

²A₁

C_4v

1967

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1968

BrF₅

bromine pentafluoride

¹A₁

C_4v

1969

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1970

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1971

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1972

CHFClCHClF

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

¹A_G

C_i

1973

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1974

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1975

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1976

CHFClCHFCl

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

¹A

C₂

1977

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1978

CHCl₂CHCl₂

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

1979

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1980

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1981

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1982

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

1983

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1984

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1985

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1986

C₄H₈Cl₂

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

¹A_g

C_i

1987

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1988

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1989

C₄H₈O₂

Butanoic acid

¹A

C₁

1990

C₆H₅CH₂

benzyl radical

²B₁

C_s

1991

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1992

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1993

C₆H₅CH₃

toluene

¹A^'

C_s

1994

C₇H₈

Norbornadiene

¹A₁

C_2v

1995

C₇H₁₂

Norbornane

¹A₁

C_2v

1996

C₇H₁₄

cycloheptane

¹A

C₂

1997

C₇H₁₆

2-methylhexane

¹A

C₁

1998

C₇H₁₆

3-methylhexane

¹A

C₁

1999

C₇H₁₆

heptane

¹A₁

C_2v

2000

CH(CN)₃

tricyanomethane

2001

HN=C=C(CN)₂

Dicyanoketenimine

2002

C₆H₅NH₂

aniline

¹A^'

C_s

2003

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2004

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2005

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2006

C₅H₄O₂

furfural

¹A^'

OCCO cis

2007

C₅H₄O₂

furfural

¹A^'

OCCO trans

2008

C₆H₅O

phenoxy radical

²B₁

C_2v

2009

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2010

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2011

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2012

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2013

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2014

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2015

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2016

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2017

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2018

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2019

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2020

C₆H₅OH

phenol

¹A^'

C_s

2021

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2022

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2023

C₅H₈O₂

Acetylacetone

¹A

C₂

2024

C₇H₁₀

Norbornene

2025

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2026

C₆H₁₂O

Oxepane

2027

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2028

F₂CCCF₂

tetrafluoroallene

2029

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2030

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2031

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2032

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2033

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2034

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2035

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2036

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2037

C₆H₅Br

bromobenzene

¹A₁

C_2v

2038

C₈H₆

Calicene

¹A₁

C_2v

2039

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2040

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2041

C₈H₈

cubane

¹A_1G

O_h

2042

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2043

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2044

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2045

C₈H₁₈

Octane

¹A_G

C_2h

2046

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2047

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2048

S₄N₄

Tetrasulfur tetranitride

2049

S₈

Octasulfur

¹A₁

D_4d

2050

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2051

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2052

C₆H₅OCH₃

Anisole

¹A^'

C_s

2053

C₅H₉NO₂

Proline

¹A

C₁

2054

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2055

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2056

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2057

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2058

CF₂ClCF₂Cl

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

¹A_g

C_2h

2059

CF₂ClCFCl₂

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

¹A

C₁

2060

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2061

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2062

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2063

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2064

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2065

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2066

C₆H₄Cl₂

1,4-dichlorobenzene

2067

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2068

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2069

C(CN)₄

tetracyanomethane

¹A₁

T_d

2070

C₅H₄N₄

purine

¹A

C_s

2071

C₈H₇N

Indole

¹A^'

C_s

2072

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2073

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2074

C₆H₅COOH

benzoic acid

¹A^'

C_s

2075

C₃Cl₃N₃

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

¹A₁^'

D_3h

2076

C₃F₆

hexafluoropropene

2077

C₁₀H₈

Azulene

¹A₁

C_2v

2078

C₁₀H₈

naphthalene

¹A_g

D_2h

2079

C₁₀H₁₀

bullvalene

2080

C₁₀H₁₆

adamantane

¹A₁

T_d

2081

C₁₀H₂₂

Decane

¹A_G

C_2h

2082

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2083

C₃F₈

perfluoropropane

¹A₁

C_2v

2084

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2085

C₁₂H₈

biphenylene

¹A_g

D_2h

2086

C₁₂H₁₀

biphenyl

¹A

D₂

2087

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2088

S₂F₁₀

disulphur decafluoride

2089

C₁₃H₁₀

Fluorene

2090

C₁₄H₁₄

Bibenzyl

¹A

C₂

2091

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2092

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2093

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2094

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	HeH	Helium hydride	heh
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	KH	Potassium hydride	kh
10	KH⁺	Potassium hydrogen cation	kh+
11	Ca	Calcium atom	ca
12	Ca^-	Calcium atom anion	ca-
13	Ca⁺	Calcium atom cation	ca+
14	Zn	Zinc atom	zn
15	Zn^-	Zinc atom anion	zn-
16	Zn⁺	Zinc atom cation	zn+
17	MgH^-	magnesium monohydride anion	mgh-
18	MgH⁺	magnesium monohydride cation	mgh+
19	CaH	Calcium monohydride	cah
20	CaH⁺	Calcium monohydride cation	cah+
21	CaH₂	Calcium Hydride	cah2
22	BH^-	boron monohydride anion	bh-
23	Ti^-	Titanium atom anion	ti-
24	Ti⁺	Titanium atom cation	ti+
25	Sn	Tin atom	sn
26	Sn⁺	Tin cation	sn+
27	SiH₄⁺	Silane cation	sih4+
28	SnH₄	Stannane	snh4
29	Sb	Antimony atom	sb
30	SbH	Antimony monohydride	sbh
31	SbH₃	Stibine	sbh3
32	Cr	Chromium atom	cr
33	Te	Tellurium atom	te
34	Te⁺	Tellurium atom cation	te+
35	TeH	Telluryl radical	teh
36	H₂Te	Hydrogen Telluride	h2te
37	Mn	Manganese atom	mn
38	I	Iodine atom	iodine
39	I^-	Iodine atom anion	iodine-
40	I⁺	Iodine atom cation	iodine+
41	HI	Hydrogen iodide	hi
42	HI⁺	Hydrogen iodide cation	hi+
43	H₂I⁺	Iodonium	h2i+
44	Fe	Iron atom	fe
45	Xe	Xenon atom	xe
46	XeH⁺	Xenon, protonated	xeh+
47	Co	Cobalt atom	cobalt
48	Ni	Nickel atom	ni
49	LiK	Lithium Potassium	lik
50	NaK	Sodium Potassium	nak
51	NaK⁺	Sodium Potassium diatomic cation	nak+
52	K₂	Potassium diatomic	k2
53	Mg₂^-	magnesium diatomic anion	mg2-
54	Ca₂	Calcium diatomic	ca2
55	CaC	Calcium monocarbide	cac
56	CCH₂	vinylidene	vinylidene
57	SiN^-	silicon mononitride anion	sin-
58	SiP^-	Silicon monophosphide anion	sip-
59	TiN	Titanium mononitride	tin
60	PN^-	phosphorus nitride anion	pn-
61	SbN	Antimony nitride	sbn
62	KO	Potassium monoxide	ko
63	KO⁺	Potassium monoxide cation	ko+
64	CaO	Calcium monoxide	cao
65	CaS	Calcium sulfide	cas
66	CSe⁺	Carbon monoselenide cation	cse+
67	PO^-	phosphorus monoxide anion	po-
68	PO⁺	phosphorus monoxide cation	po+
69	PS⁺	phosphorus monosulfide cation	ps+
70	TeO	Tellurium monoxide	teo
71	Te₂	Tellurium diatomic	te2
72	KOH	Potassium hydroxide	koh
73	CaOH	Calcium monohydroxide	caoh
74	HNS^-	Sulfur imide anion	hns-
75	KF	Potassium Fluoride	kf
76	KCl	Potassium Chloride	kcl
77	KBr	Potassium Bromide	kbr
78	LiI	Lithium Iodide	lii
79	NaI	Sodium Iodide	nai
80	KI	Potassium Iodide	ki
81	MgF^-	magnesium fluoride anion	mgf-
82	CaF	Calcium monofluoride	caf
83	MgCl^-	magnesium monochloride anion	mgcl-
84	CaCl	calcium monochloride	cacl
85	ZnF⁺	Zinc monofluoride cation	znf+
86	CaBr	Calcium monobromide	cabr
87	AlI	Aluminum monoiodide	ali
88	SiCl^-	silicon monochloride anion	sicl-
89	SiCl⁺	silicon monochloride cation	sicl+
90	SbF	Antimony monofluoride	sbf
91	SbCl	Antimony monochloride	sbcl
92	SF^-	sulfur monofluoride anion	sf-
93	SCl^-	sulfur monochloride anion	scl-
94	IO	Iodine monoxide	io
95	IF	Iodine monofluoride	if
96	ICl	Iodine monochloride	icl
97	IBr	Iodine monobromide	ibr
98	I₂	Iodine diatomic	i2
99	I₂⁺	Iodine diatomic cation	i2+
100	HOI	Hypoiodous acid	hoi
101	FHF	Hydrogen difluoride	fhf
102	CH₃I	methyl iodide	ch3i
103	SiH₃I	Silyl Iodide	sih3i
104	KCN	Potassium cyanide	kcn
105	CuCN	Copper cyanide	cucn
106	HCNN	diazomethyl radical	hcnn
107	NH₂BHNH₂	diaminoborane	nh2bhnh2
108	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
109	SCTe	Carbon sulfide Telluride	scte
110	TeO₂	Tellurium Dioxide	teo2
111	CS₂H⁺	Carbon disulfide, protonated	cs2h+
112	HNNO	nitrosoazane	hnno
113	CH₃CO^-	Acetyl anion	ch3co-
114	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
115	ICN	Cyanogen iodide	icn
116	CaCl₂	Calcium Chloride	cacl2
117	CaBr₂	Calcium dibromide	cabr2
118	CaF₂	Calcium difluoride	caf2
119	INO	Nitrosyl iodide	ino
120	I₃^-	triiodide	i3-
121	HOClO	Chlorous acid	hoclo
122	CH₂FI	fluoroiodomethane	ch2fi
123	CH₂ClI	chloroiodomethane	ch2cli
124	CH₂BrI	bromoiodomethane	ch2bri
125	CH₂I₂	Diiodomethane	ch2i2
126	CH₂CHF⁺	fluoroethene cation	ch2chf+
127	C₂H₃I	Vinyl iodide	c2h3i
128	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
129	C₂H₅I	Ethyl iodide	c2h5i
130	XeF₂	Xenon difluoride	xef2
131	B(CH₃)₃	trimethylborane	bme3
132	SiH(CH₃)₃	trimethylsilane	trimsi
133	C₃H₇N	Azetidine	azet
134	Li₂O₂	dilithium dioxide	li2o2
135	K₂O₂	dipotassium dioxide	k2o2
136	TeO₃	Tellurium trioxide	teo3
137	C₂H₂CO	cyclopropenone	c2h2co
138	HCCCHO	2-propynal	hcccho
139	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
140	H₂CS₃	thiocarbonic acid	h2cs3
141	NH₂CONH₂⁺	Urea cation	urea+
142	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
143	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
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	C₅H₅	cyclopentadienyl radical	c5h5
163	C₅H₇	1,3-pentadienyl radical	pdyl
164	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
165	C₂H₃N₃	1H-1,2,4-Triazole	c288880
166	C₄H₅N	2H-pyrrole	pyrrole2
167	C₄H₅N	3H-pyrrole	pyrrole3
168	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
169	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
170	CaCO₃	Calcium Carbonate	caco3
171	HSO₄^-	bisulfate anion	hso4-
172	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
173	CHOCOOH	oxo acetic acid	oaa
174	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
175	C₄H₄O⁺	Furan cation	furan+
176	C₂H₄O₃	trioxolane124	triox
177	C₄H₈O	Furan, tetrahydro-	thf
178	C₄H₁₀O⁺	1-Butanol cation	butanol1+
179	CCl₄⁺	Carbon tetrachloride cation	ccl4+
180	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
181	CF₃I	trifluoroiodomethane	cf3i
182	CCl₃I	trichloroiodomethane	ccl3i
183	CFClBrI	fluorochlorobromoiodomethane	cfclbri
184	CF₂I₂	difluorodiiodomethane	cf2i2
185	CCl₂I₂	dichlorodiiodomethane	ccl2i2
186	CBr₃I	tribromoiododmethane	cbr3i
187	CI₄	tetraiodomethane	ci4
188	SiI₄	silicon tetraiodide	sii4
189	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
190	CHClCCHCl	1,3-dichloroallene	chclcchcl
191	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
192	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
193	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
194	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
195	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
196	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
197	C₄H₉F	1-fluorobutane	butaf1
198	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
199	XeF₄	Xenon tetrafluoride	xef4
200	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
201	C₆H₆⁺	Benzene cation	c6h6+
202	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
203	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
204	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
205	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
206	C₆H₁₂	3-methylenepentane	c760214
207	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
208	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
209	C₅H₅N	E-2,4-pentadienenitrile	bdcn
210	Li₂CO₃	Lithium Carbonate	li2co3
211	C₄H₄O₂	2(5H)-Furanone	furanone
212	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
213	C₅H₆O	2-methylfuran	furan2m
214	C₅H₆O	3-Methylfuran	furan3m
215	C₅H₈O	Methyl cyclopropyl ketone	c765435
216	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
217	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
218	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
219	C₂FCl₃	fluorotrichloroethene	c2fcl3
220	SbCl₅	Antimony pentachloride	sbcl5
221	IF₅	pentafluoroiodine	if5
222	CF₃COOH	trifluoroacetic acid	cf3cooh
223	C₄H₃ClO	Furan, 2-chloro	fur2cl
224	C₄H₃ClO	Furan,3-chloro	fur3cl
225	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
226	C₇H₈	cycloheptatriene	cht
227	C₇H₈	Quadricyclane	qucy
228	C₆H₇N	2-Methylpyridine	mp
229	C₆H₁₃N	2-Methylpiperidine	pip2m
230	C₆H₁₃N	cyclohexanamine	cham
231	C₆H₁₅N	triethylamine	tea
232	C₆H₅SH	Benzenethiol	phsh
233	HO₂CCHNH₂CH₂OH	Serine	serine
234	C₄H₈O₂S	Sulfolane	sulfolane
235	CH(C₂H₃)₃	trivinyl methane	tvm
236	C₆H₁₂O	hexanal	c6h12o
237	CF₃COF	trifluoroacetyl fluoride	cf3cof
238	CF₃COCl	trifluoroacetyl chloride	cf3cocl
239	SeF₆	Selenium hexafluoride	sef6
240	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
241	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
242	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
243	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
244	C₈H₆	benzocyclobutadiene	bcbd
245	C₈H₆	Pentalene	pentalene
246	CH₃C₆H₄CH₃	meta-xylene	mxylene
247	CH₃C₆H₄CH₃	paraxylene	pxylene
248	C₈H₁₆	cyclooctane	cyclooct
249	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
250	C₄O₄^--	squarate dianion	c4o4--
251	C₄H₄N₂O₂	Uracil	uracil
252	C₆H₁₂O₂	Methyl pivalate	c598981
253	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
254	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
255	IF₇	Iodine heptafluoride	if7
256	C₆H₄F₂	metadifluorobenzene	mdfb
257	C₉H₈	Indene	indene
258	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	snt
259	C₉H₂₀	Nonane	nonane
260	CH₃COC₆H₅	acetophenone	acph
261	C₆H₃F₃	Benzene trifluoride 123	bzf3a
262	C₈H₁₈O	1-Octanol	octanol
263	C₆N₄	Tetracyanoethylene	tcne
264	C₆N₄^-	tetracyanoethylene anion	tcne-
265	C₄F₆	perfluorobutadiene	c4f6
266	Fe(CO)₅	Iron pentacarbonyl	ipc
267	Fe(C₅H₅)₂	ferrocene	fecp2
268	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
269	C₁₂H₈	Acenaphthylene	acenaph
270	C₁₂H₁₀	Heptalene	heptalene
271	C₆H₁₂O₆	Inositol	inositol
272	C₁₄H₁₀	Anthracene	anth
273	C₁₄H₁₀	Phenanthrene	phenanthrene
274	C₁₂H₁₀N₂	azobenzene	azobenzene
275	C₁₆H₁₀	Pyrene	pyrene
276	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

CaH₂

Calcium Hydride

cah2

BH^-

boron monohydride anion

bh-

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SiH₄⁺

Silane cation

sih4+

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

Mg₂^-

magnesium diatomic anion

mg2-

Ca₂

Calcium diatomic

ca2

CaC

Calcium monocarbide

cac

CCH₂

vinylidene

SiN^-

silicon mononitride anion

sin-

SiP^-

Silicon monophosphide anion

sip-

TiN

Titanium mononitride

tin

PN^-

phosphorus nitride anion

pn-

SbN

Antimony nitride

sbn

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CaO

Calcium monoxide

cao

CaS

Calcium sulfide

cas

CSe⁺

Carbon monoselenide cation

cse+

PO^-

phosphorus monoxide anion

po-

PO⁺

phosphorus monoxide cation

po+

PS⁺

phosphorus monosulfide cation

ps+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

KOH

Potassium hydroxide

koh

CaOH

Calcium monohydroxide

caoh

HNS^-

Sulfur imide anion

hns-

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

MgF^-

magnesium fluoride anion

mgf-

CaF

Calcium monofluoride

caf

MgCl^-

magnesium monochloride anion

mgcl-

CaCl

calcium monochloride

cacl

ZnF⁺

Zinc monofluoride cation

znf+

CaBr

Calcium monobromide

cabr

AlI

Aluminum monoiodide

ali

SiCl^-

silicon monochloride anion

sicl-

SiCl⁺

silicon monochloride cation

sicl+

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

SF^-

sulfur monofluoride anion

sf-

SCl^-

sulfur monochloride anion

scl-

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

100

HOI

Hypoiodous acid

hoi

101

FHF

Hydrogen difluoride

fhf

102

CH₃I

methyl iodide

ch3i

103

SiH₃I

Silyl Iodide

sih3i

104

KCN

Potassium cyanide

kcn

105

CuCN

Copper cyanide

cucn

106

HCNN

diazomethyl radical

hcnn

107

NH₂BHNH₂

diaminoborane

nh2bhnh2

108

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

109

SCTe

Carbon sulfide Telluride

scte

110

TeO₂

Tellurium Dioxide

teo2

111

CS₂H⁺

Carbon disulfide, protonated

cs2h+

112

HNNO

nitrosoazane

hnno

113

CH₃CO^-

Acetyl anion

ch3co-

114

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

115

ICN

Cyanogen iodide

icn

116

CaCl₂

Calcium Chloride

cacl2

117

CaBr₂

Calcium dibromide

cabr2

118

CaF₂

Calcium difluoride

caf2

119

INO

Nitrosyl iodide

ino

120

I₃^-

triiodide

i3-

121

HOClO

Chlorous acid

hoclo

122

CH₂FI

fluoroiodomethane

ch2fi

123

CH₂ClI

chloroiodomethane

ch2cli

124

CH₂BrI

bromoiodomethane

ch2bri

125

CH₂I₂

Diiodomethane

ch2i2

126

CH₂CHF⁺

fluoroethene cation

ch2chf+

127

C₂H₃I

Vinyl iodide

c2h3i

128

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

129

C₂H₅I

Ethyl iodide

c2h5i

130

XeF₂

Xenon difluoride

xef2

131

B(CH₃)₃

trimethylborane

bme3

132

SiH(CH₃)₃

trimethylsilane

trimsi

133

C₃H₇N

Azetidine

azet

134

Li₂O₂

dilithium dioxide

li2o2

135

K₂O₂

dipotassium dioxide

k2o2

136

TeO₃

Tellurium trioxide

teo3

137

C₂H₂CO

cyclopropenone

c2h2co

138

HCCCHO

2-propynal

hcccho

139

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

140

H₂CS₃

thiocarbonic acid

h2cs3

141

NH₂CONH₂⁺

Urea cation

urea+

142

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

143

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

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

C₅H₅

cyclopentadienyl radical

c5h5

163

C₅H₇

1,3-pentadienyl radical

pdyl

164

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

165

C₂H₃N₃

1H-1,2,4-Triazole

c288880

166

C₄H₅N

2H-pyrrole

pyrrole2

167

C₄H₅N

3H-pyrrole

pyrrole3

168

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

169

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

170

CaCO₃

Calcium Carbonate

caco3

171

HSO₄^-

bisulfate anion

hso4-

172

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

173

CHOCOOH

oxo acetic acid

oaa

174

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

175

C₄H₄O⁺

Furan cation

furan+

176

C₂H₄O₃

trioxolane124

triox

177

C₄H₈O

Furan, tetrahydro-

thf

178

C₄H₁₀O⁺

1-Butanol cation

butanol1+

179

CCl₄⁺

Carbon tetrachloride cation

ccl4+

180

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

181

CF₃I

trifluoroiodomethane

cf3i

182

CCl₃I

trichloroiodomethane

ccl3i

183

CFClBrI

fluorochlorobromoiodomethane

cfclbri

184

CF₂I₂

difluorodiiodomethane

cf2i2

185

CCl₂I₂

dichlorodiiodomethane

ccl2i2

186

CBr₃I

tribromoiododmethane

cbr3i

187

CI₄

tetraiodomethane

ci4

188

SiI₄

silicon tetraiodide

sii4

189

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

190

CHClCCHCl

1,3-dichloroallene

chclcchcl

191

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

192

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

193

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

194

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

195

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

196

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

197

C₄H₉F

1-fluorobutane

butaf1

198

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

199

XeF₄

Xenon tetrafluoride

xef4

200

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

201

C₆H₆⁺

Benzene cation

c6h6+

202

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

203

C₆H₁₂

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

dmcb12t

204

C₆H₁₂

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

dmcb13t

205

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

206

C₆H₁₂

3-methylenepentane

c760214

207

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

208

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

209

C₅H₅N

E-2,4-pentadienenitrile

bdcn

210

Li₂CO₃

Lithium Carbonate

li2co3

211

C₄H₄O₂

2(5H)-Furanone

furanone

212

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

213

C₅H₆O

2-methylfuran

furan2m

214

C₅H₆O

3-Methylfuran

furan3m

215

C₅H₈O

Methyl cyclopropyl ketone

c765435

216

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

217

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

218

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

219

C₂FCl₃

fluorotrichloroethene

c2fcl3

220

SbCl₅

Antimony pentachloride

sbcl5

221

IF₅

pentafluoroiodine

if5

222

CF₃COOH

trifluoroacetic acid

cf3cooh

223

C₄H₃ClO

Furan, 2-chloro

fur2cl

224

C₄H₃ClO

Furan,3-chloro

fur3cl

225

C₄H₈Cl₂

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

c2211678

226

C₇H₈

cycloheptatriene

cht

227

C₇H₈

Quadricyclane

qucy

228

C₆H₇N

2-Methylpyridine

229

C₆H₁₃N

2-Methylpiperidine

pip2m

230

C₆H₁₃N

cyclohexanamine

cham

231

C₆H₁₅N

triethylamine

tea

232

C₆H₅SH

Benzenethiol

phsh

233

HO₂CCHNH₂CH₂OH

Serine

serine

234

C₄H₈O₂S

Sulfolane

sulfolane

235

CH(C₂H₃)₃

trivinyl methane

tvm

236

C₆H₁₂O

hexanal

c6h12o

237

CF₃COF

trifluoroacetyl fluoride

cf3cof

238

CF₃COCl

trifluoroacetyl chloride

cf3cocl

239

SeF₆

Selenium hexafluoride

sef6

240

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

241

CF₃CHCl₂

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

cf3chcl2

242

CHCl₂CClF₂

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

chcl2cclf2

243

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

244

C₈H₆

benzocyclobutadiene

bcbd

245

C₈H₆

Pentalene

pentalene

246

CH₃C₆H₄CH₃

meta-xylene

mxylene

247

CH₃C₆H₄CH₃

paraxylene

pxylene

248

C₈H₁₆

cyclooctane

cyclooct

249

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

250

C₄O₄^--

squarate dianion

c4o4--

251

C₄H₄N₂O₂

Uracil

uracil

252

C₆H₁₂O₂

Methyl pivalate

c598981

253

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

254

CF₃CCl₃

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

cf3ccl3

255

IF₇

Iodine heptafluoride

if7

256

C₆H₄F₂

metadifluorobenzene

mdfb

257

C₉H₈

Indene

indene

258

C₉H₈

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

snt

259

C₉H₂₀

Nonane

nonane

260

CH₃COC₆H₅

acetophenone

acph

261

C₆H₃F₃

Benzene trifluoride 123

bzf3a

262

C₈H₁₈O

1-Octanol

octanol

263

C₆N₄

Tetracyanoethylene

tcne

264

C₆N₄^-

tetracyanoethylene anion

tcne-

265

C₄F₆

perfluorobutadiene

c4f6

266

Fe(CO)₅

Iron pentacarbonyl

ipc

267

Fe(C₅H₅)₂

ferrocene

fecp2

268

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

269

C₁₂H₈

Acenaphthylene

acenaph

270

C₁₂H₁₀

Heptalene

heptalene

271

C₆H₁₂O₆

Inositol

inositol

272

C₁₄H₁₀

Anthracene

anth

273

C₁₄H₁₀

Phenanthrene

phenanthrene

274

C₁₂H₁₀N₂

azobenzene

275

C₁₆H₁₀

Pyrene

pyrene

276

C₁₈H₁₂

Tetracene

tetracene

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