CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP2 /CEP-31G

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na^-	Sodium atom anion	¹S	K_h
17	K	Potassium atom	²S	K_h
18	K^-	Potassium atom anion	¹S	K_h
19	Cu	Copper atom	²S	K_h
20	Cu^-	Copper atom anion	¹S	K_h
21	Cu⁺	Copper atom cation	¹S	K_h
22	LiH	Lithium Hydride	¹Σ	C_∞v
23	LiH^-	lithium hydride anion	²Σ	C_∞v
24	LiH⁺	lithium hydride cation	²Σ	C_∞v
25	NaH	sodium hydride	¹Σ	C_∞v
26	NaH^-	sodium hydride anion	²Σ	C_∞v
27	NaH⁺	sodium hydride cation	²Σ	C_∞v
28	KH	Potassium hydride	¹Σ	C_∞v
29	KH⁺	Potassium hydrogen 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	Ca	Calcium atom	¹S	K_h
38	Ca⁺	Calcium atom cation	²S	K_h
39	Zn	Zinc atom	¹S	K_h
40	BeH	beryllium monohydride	²Σ	C_∞v
41	BeH^-	berylium monohydride anion	¹Σ	C_∞v
42	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
43	MgH	magnesium monohydride	²Σ	C_∞v
44	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
45	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
46	CaH	Calcium monohydride	²Σ	C_∞v
47	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
48	TiH	Titanium monohydride	⁴Φ	C_∞v
49	ZnH	Zinc monohydride	²Σ	C_∞v
50	ZnH⁺	Zinc, protonated
51	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
52	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
53	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
54	BeH₂⁺	Beryllium dihydride cation
55	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
56	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
57	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
58	B	Boron atom	²P	K_h
59	B	Boron atom	⁴P	K_h
60	B^-	Boron atom anion	³P	K_h
61	B⁺	Boron atom cation	¹S	K_h
62	Al	Aluminum atom	²P	K_h
63	Al^-	Aluminum atom anion	³P	K_h
64	Al⁺	Aluminum atom cation	¹S	K_h
65	Sc	Scandium atom	²D	K_h
66	Sc⁺	Scandium cation	³D	K_h
67	Ga	Gallium atom	²P
68	Ga^-	Gallium atom anion	³P	O_h
69	Ga⁺	Gallium atom cation	¹S
70	BH	Boron monohydride	¹Σ	C_∞v
71	BH	Boron monohydride	³Π	C_∞v
72	BH^-	boron monohydride anion	²Π	C_∞v
73	BH^-	boron monohydride anion	⁴Σ	C_∞v
74	BH⁺	boron monohydride cation	²Σ	C_∞v
75	AlH	aluminum monohydride	¹Σ	C_∞v
76	AlH^-	aluminum monohydride anion	²Π	C_∞v
77	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
78	ScH	Scandium monohydride	¹Σ	C_∞v
79	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
80	GaH	Gallium monohydride	¹Σ	C_∞v
81	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
82	BH₂	boron dihydride	²A₁	C_2v
83	BH₂^-	boron dihydride anion	³B₁	C_2v
84	BH₂^-	boron dihydride anion	¹A₁	C_2v
85	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
86	AlH₂	aluminum dihydride	²A₁	C_2v
87	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
88	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
89	BH₃	boron trihydride	¹A₁^'	D_3h
90	BH₃^-	boron trihydride anion	²A₂^"	D_3h
91	BH₃⁺	boron trihydride cation	²E^'	D_3h
92	BH₃⁺	boron trihydride cation	²B₂	C_2v
93	BH₃⁺	boron trihydride cation		C_2v
94	AlH₃	aluminum trihydride	¹A₁^'	D_3h
95	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
96	AlH₃^-	aluminum trihydride anion		C_3v
97	AlH₃⁺	aluminum trihydride cation	²E	D_3h
98	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
99	ScH₃	Scandium trihydride	¹A₁^'	D_3h
100	ScH₃	Scandium trihydride	¹A₁	C_3v
101	GaH₃	Gallium trihydride	¹A₁^'	D_3h
102	BH₄	borohydride	²B₂	C_2v
103	BH₄^-	borohydride anion	¹A₁	T_d
104	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
105	C	Carbon atom	³P₀	K_h
106	C	Carbon atom	³P₁	K_h
107	C^-	Carbon atom anion	⁴S	K_h
108	C^-	Carbon atom anion	²D	K_h
109	C⁺	Carbon atom cation	²P	K_h
110	Si	Silicon atom	³P	K_h
111	Si	Silicon atom	¹S	K_h
112	Si^-	Silicon atom anion	⁴S	K_h
113	Si⁺	Silicon atom cation	²P	K_h
114	Ti	Titanium atom	³F	K_h
115	Ge	Germanium atom	³P	K_h
116	Ge^-	Germanium anion	⁴S	K_h
117	Ge⁺	Germanium cation	²P	K_h
118	Sn	Tin atom
119	Sn⁺	Tin cation
120	CH	Methylidyne	²Π_1/2	C_∞v
121	CH	Methylidyne	⁴Σ^-	C_∞v
122	CH^-	methylidyne anion	³Σ	C_∞v
123	CH⁺	Methylidyne cation	¹Σ	C_∞v
124	SiH	Silylidyne	²Π	C_∞v
125	SiH^-	silicon monohydride anion	³Σ	C_∞v
126	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
127	GeH	germylidene	²Π	C_∞v
128	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
129	CH₂	Methylene	³B₁	C_2v
130	CH₂	Methylene	³Σ_G	D_∞h
131	CH₂	Methylene	¹A₁	C_2v
132	CH₂^-	methylene anion	²B₁	C_2v
133	CH₂⁺	methylene cation	²A₁	C_2v
134	CH₂⁺	methylene cation	²Π	D_∞h
135	SiH₂	silicon dihydride	¹A₁	C_2v
136	SiH₂	silicon dihydride	³B₁	C_2v
137	SiH₂^-	silicon dihydride anion	²B₁	C_2v
138	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
139	GeH₂	germylene	¹A₁	C_2v
140	GeH₂^-	germylene anion	²B₁	C_2v
141	CH₃	Methyl radical	²A₁	D_3h
142	CH₃^-	methyl anion	¹A₁	C_3v
143	CH₃⁺	methyl cation	¹A₁^'	D_3h
144	SiH₃	Silyl radical	²A₁	C_3v
145	SiH₃^-	Silyl anion	¹A₁	C_3v
146	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
147	GeH₃	Germyl radical	²A₁	C_3v
148	GeH₃⁺	germyl cation	¹A₁^'	D_3h
149	CD₄	methane-d4	¹A₁	T_d
150	CH₂D₂	methane-d2	¹A₁	C_2v
151	CH₃D	methane-d	¹A₁	C_3v
152	CH₄	Methane	¹A₁	T_d
153	CH₄^-	Methane anion	²A₁	T_d
154	CH₄^-	Methane anion	²A₁	C_3v
155	CH₄⁺	Methane cation	²B₁	C_2v
156	CH₄⁺	Methane cation	²T₂	T_d
157	CH₄⁺	Methane cation	²B₂	D_2d
158	CHD₃	methane-d3	¹A₁	C_3v
159	SiH₂D₂	silane-d2
160	SiH₄	Silane	¹A₁	T_d
161	GeH₄	Germane	¹A₁	T_d
162	SnH₄	Stannane
163	SiH₅⁺	Silane, protonated
164	N	Nitrogen atom	⁴S	K_h
165	N^-	Nitrogen atom anion	³S	K_h
166	N⁺	Nitrogen atom cation	³P	K_h
167	P	Phosphorus atom	⁴S	K_h
168	P^-	Phosphorus atom anion	³P	K_h
169	P⁺	Phosphorus atom cation	³P	K_h
170	V	Vanadium atom	⁴F	K_h
171	V⁺	Vanadium atom cation	⁵D	K_h
172	As	Arsenic atomic	⁴S	K_h
173	As^-	Arsenic anion	³P	K_h
174	As⁺	Arsenic cation	³P	K_h
175	Sb	Antimony atom
176	NH	Imidogen	³Σ^-	C_∞v
177	NH	Imidogen	¹Σ⁺	C_∞v
178	NH^-	Imidogen anion	²Π	C_∞v
179	NH⁺	imidogen cation	²Π	C_∞v
180	PH	phosphorus monohydride	³Σ^-	C_∞v
181	PH	phosphorus monohydride	¹Δ	C_∞v
182	PH^-	phosphorus monohydride anion	²Π	C_∞v
183	PH⁺	phosphorus monohydride cation	²Π	C_∞v
184	AsH	Arsenic monohydride	³Σ	C_∞v
185	AsH	Arsenic monohydride	¹Σ	C_∞v
186	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
187	SbH	Antimony monohydride
188	ND₂	Amidogen-d2	²B₁	C_2v
189	NH₂	Amino radical	²B₁	C_2v
190	NH₂^-	amino anion	¹A₁	C_2v
191	NH₂⁺	Amino cation	³B₁	C_2v
192	NH₂⁺	Amino cation	¹A₁	C_2v
193	PH₂	Phosphino radical	²B₁	C_2v
194	PH₂^-	Phosphino anion	¹A₁	C_2v
195	PH₂⁺	Phosphino cation	¹A₁	C_2v
196	AsH₂	Arsenic dihydride	²A₁	C_2v
197	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
198	ND₃	Ammonia-d3	¹A₁	C_3v
199	NH₃	Ammonia	¹A₁	C_3v
200	NH₃^-	Ammonia anion	²A₁	C_3v
201	NH₃⁺	ammonia cation	²A₂^"	D_3h
202	PH₃	Phosphine	¹A₁	C_3v
203	PH₃⁺	Phosphine cation	²A₁	C_3v
204	AsH₃	Arsine	¹A₁	C_3v
205	AsH₃⁺	Arsine cation	²A₁	C_3v
206	SbH₃	Stibine
207	AsH₄⁺	Arsonium
208	NH₄	Ammonium radical
209	NH₄⁺	ammonium cation	¹A₁	T_d
210	PH₄	Phosphoranyl radical
211	PH₄⁺	phosphonium cation
212	O	Oxygen atom	³S	K_h
213	O^-	Oxygen atom anion	²P	K_h
214	O⁺	Oxygen atom cation	⁴S	K_h
215	S	Sulfur atom	³P	K_h
216	S	Sulfur atom
217	S^-	Sulfur atom anion	²P	K_h
218	S⁺	Sulfur atom cation	⁴S	K_h
219	Se	Selenium atom	³P	K_h
220	Se^-	Selenium atom anion	²P	K_h
221	Se⁺	Selenium atom cation	⁴S	K_h
222	Te	Tellurium atom
223	Te⁺	Tellurium atom cation
224	DO	Hydroxyl-d	²Π	C_∞v
225	OH	Hydroxyl radical	²Π	C_∞v
226	OH^-	hydroxide anion	¹Σ	C_∞v
227	OH⁺	hydoxyl cation	³Σ	C_∞v
228	OH⁺	hydoxyl cation	¹Σ	C_∞v
229	DS	Mercapto-d	²Π	C_∞v
230	HS	Mercapto radical	²Π	C_∞v
231	HS^-	mercapto anion	¹Σ	C_∞v
232	HS⁺	sulfur monohydride cation	³Σ	C_∞v
233	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
234	HSe	Selenium monohydride	²Π	C_∞v
235	HSe^-	selenium monohydride anion	¹Σ	C_∞v
236	HSe⁺	selenium monohydride cation	³Σ	C_∞v
237	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
238	TeH	Telluryl radical
239	D₂O	Deuterium oxide	¹A₁	C_2v
240	H₂O	Water	¹A₁	C_2v
241	H₂O^-	water anion	²A₁	C_2v
242	H₂O^-	water anion	²A^'	C_s
243	H₂O⁺	water cation	²B₁	C_2v
244	HDO	Water-d1	¹A₁	C_2v
245	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
246	H₂S	Hydrogen sulfide	¹A₁	C_2v
247	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
248	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
249	H₂Se	Hydrogen selenide	¹A₁	C_2v
250	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
251	H₂Te	Hydrogen Telluride
252	H₃O⁺	hydronium cation	¹A₁	C_3v
253	H₃S⁺	Sulfonium cation	¹A₁	C_3v
254	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
255	F	Fluorine atom	²P	K_h
256	F^-	Fluorine atom anion	¹S	K_h
257	F⁺	Fluorine atom cation	³S	K_h
258	F⁺	Fluorine atom cation	¹D	K_h
259	Cl	Chlorine atom	²P	K_h
260	Cl^-	Chlorine atom anion	¹S	K_h
261	Cl⁺	Chlorine atom cation	³P	K_h
262	Cl⁺	Chlorine atom cation	¹D	K_h
263	Br	Bromine atom	²P	K_h
264	Br^-	Bromine atom anion	¹S	K_h
265	Br⁺	Bromine atom cation	³P	K_h
266	I	Iodine atom	²P	K_h
267	I^-	Iodine atom anion	¹S	K_h
268	I⁺	Iodine atom cation	³P	K_h
269	DF	Hydrofluoric acid-d	¹Σ	C_∞v
270	HF	Hydrogen fluoride	¹Σ	C_∞v
271	HF^-	hydrogen fluoride anion	²Σ	C_∞v
272	HF⁺	hydrogen fluoride cation	²Π	C_∞v
273	DCl	Hydrochloric acid-d	¹Σ	C_∞v
274	HCl	Hydrogen chloride	¹Σ	C_∞v
275	HCl^-	hydrogen chloride anion	²Σ	C_∞v
276	HCl⁺	hydrogen chloride cation	²Π	C_∞v
277	HBr	hydrogen bromide	¹Σ	C_∞v
278	HBr^-	hydrogen bromide anion	²Σ	C_∞v
279	HBr⁺	hydrogen bromide cation	²Π	C_∞v
280	HI	Hydrogen iodide	¹Σ	C_∞v
281	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
282	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
283	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
284	H₂I⁺	Iodonium
285	Ne	Neon atom	¹S	K_h
286	Ne	Neon atom
287	Ne^-	Neon atom anion	²S	K_h
288	Ne⁺	Neon atom cation	²P	K_h
289	Ar	Argon atom	¹S	K_h
290	Ar^-	Argon atom anion	²S	K_h
291	Ar⁺	Argon atom cation	²P	K_h
292	Kr	Krypton atom	¹S	K_h
293	Kr⁺	Krypton cation	²P	K_h
294	Xe	Xenon atom	¹S	K_h
295	HeLi⁺	Helium Lithium cation
296	NeH	neon hydrogen	²Σ	C_∞v
297	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
298	ArH⁺	Argon hydride cation	¹Σ	C_∞v
299	KrH⁺	Protonated Krypton	¹Σ	C_∞v
300	XeH⁺	Xenon, protonated	¹Σ	C_∞v
301	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
302	Li₂	Lithium diatomic	¹Σ_g	D_∞v
303	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
304	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
305	NaLi	lithium sodium	¹Σ	C_∞v
306	NaLi^-	lithium sodium anion	²Σ	C_∞v
307	NaLi⁺	lithium sodium cation	²Σ	C_∞v
308	LiK	Lithium Potassium	¹Σ	C_∞v
309	Na₂	Sodium diatomic	¹Σ_g	D_∞h
310	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
311	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
312	NaK	Sodium Potassium	¹Σ	C_∞v
313	NaK⁺	Sodium Potassium diatomic cation		1
314	K₂	Potassium diatomic	¹Σ_g	D_∞h
315	Cu₂	Copper diatomic	¹Σ_g	D_∞h
316	LiBe	Lithium Beryllium	²Σ	C_∞v
317	LiMg	Lithium magnesium	²Σ	C_∞v
318	NaBe	Sodium Beryllium	²Σ	C_∞v
319	NaMg	Sodium Magnesium	²Σ	C_∞v
320	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
321	Be₂	Beryllium diatomic	³Π_g	D_∞h
322	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
323	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
324	BeMg	Beryllium Magnesium	¹Σ	C_∞v
325	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
326	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
327	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
328	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
329	LiB	Lithium boride	³Π	C_∞v
330	LiAl	Lithium Aluminum
331	NaAl	Sodium aluminum	¹Σ	C_∞v
332	BeB	Beryllium monoboride	²Π	C_∞v
333	B₂	Boron diatomic	³Σ_g	D_∞h
334	B₂	Boron diatomic	¹Σ_g	D_∞h
335	B₂	Boron diatomic	⁵Σ_u	D_∞h
336	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
337	B₂⁺	Boron diatomic cation	²Π	D_∞h
338	BAl	Boron Aluminum	³Σ	C_∞v
339	Al₂	Aluminum diatomic	³Σ_g	D_∞h
340	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
341	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
342	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
343	BGa	Boron Gallium	³Σ	C_∞v
344	AlGa	Aluminum Gallium	³Σ	C_∞v
345	AlGa	Aluminum Gallium	¹Σ	C_∞v
346	Ga₂	Gallium diatomic	³P_iu
347	HBBH	Diborane(2)	³Σ_G	D_∞h
348	LiBH₄	Lithium borohydride	¹A₁	C_3v
349	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
350	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
351	B₂H₆	Diborane	¹A_g	D_2h
352	B₂H₆⁺	Diborane cation
353	Al₂H₆	dialane	¹A_G	D_2h
354	Ga₂H₆	digallane	¹A_G	D_2h
355	LiC	Lithium Carbide	⁴Σ	C_∞v
356	BeC	Beryllium Carbide	³Σ^-	C_∞v
357	BeC	Beryllium Carbide
358	CaC	Calcium monocarbide
359	BC	boron monocarbide	⁴Σ^-	C_∞v
360	BC	boron monocarbide	²Π	C_∞v
361	BC^-	boron monocarbide anion	³Π_u	C_∞v
362	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
363	BC⁺	boron monocarbide cation	³Σ	C_∞v
364	BC⁺	boron monocarbide cation	¹Σ	C_∞v
365	AlC	Aluminum carbide	⁴Σ	C_∞v
366	BSi	Boron silicide	⁴Σ	C_∞v
367	BSi	Boron silicide	²Σ	C_∞v
368	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
369	C₂	Carbon diatomic	³Π_u	D_∞h
370	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
371	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
372	C₂⁺	carbon diatomic cation	²Π	D_∞h
373	SiC	silicon monocarbide	³Σ	C_∞v
374	SiC	silicon monocarbide	¹Σ	C_∞v
375	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
376	SiC⁺	silicon monocarbide cation	²Π	C_∞v
377	Si₂	Silicon diatomic	³Σ_g	D_∞h
378	Si₂	Silicon diatomic	¹Σ_g	D_∞h
379	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
380	Si₂⁺	silcon diatomic cation	²Π	D_∞h
381	GeC	Germanium monocarbide	¹Σ	C_∞v
382	GeC	Germanium monocarbide
383	SiGe	Silicon Germanium
384	Ge₂	Germanium diatomic	³Σ_g	D_∞h
385	C₂H	Ethynyl radical	²Σ	C_∞v
386	C₂H^-	Ethynyl anion	¹Σ	C_∞v
387	C₂H⁺	Ethynyl cation	³Π	C_∞v
388	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
389	ZnCH₂	Zinc methylene	³B₁	C_2v
390	ZnCH₂	Zinc methylene	¹A₁	C_2v
391	ZnCH₂	Zinc methylene	¹A^'	C_s
392	C₂H₂	Acetylene	¹Σ_g	D_∞h
393	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
394	C₂H₂⁺	acetylene cation
395	CCH₂	vinylidene	¹A₁	C_2v
396	CCH₂	vinylidene	³B₂	C_2v
397	H₂CC^-	vinylidene anion
398	HCCH^-	acetylene anion
399	HCCH^-	acetylene anion
400	Si₂H₂	disilyne
401	Si₂H₂	disilyne
402	Si₂H₂	disilyne
403	Si₂H₂	disilyne
404	CH₃Li	methyl lithium	¹A₁	C_3v
405	CuCH₃	monomethyl copper	¹A₁	C_3v
406	ZnCH₃	Zinc monomethyl	²A₁	C_3v
407	CH₂BH	methyleneborane	¹A₁	C_2v
408	C₂H₃	vinyl	²A^'	C_s
409	C₂H₃^-	vinyl anion	¹A^'	C_s
410	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
411	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
412	C₂H₄	Ethylene	¹A_g	D_2h
413	C₂H₄^-	Ethylene anion	²B_2g	D_2h
414	C₂H₄^-	Ethylene anion	²A_g	C_2h
415	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
416	C₂H₄⁺	Ethylene cation	²B₃	D₂
417	CH₃CH	methylmethylene	³A^"	C_s
418	CH₂SiH₂	silaethylene	¹A₁	C_2v
419	Si₂H₄	Disilene
420	Si₂H₄	Disilene
421	Si₂H₄	Disilene
422	CH₃BH₂	methylborane	¹A^'	C_s
423	C₂H₅	Ethyl radical	²A^'	C_s
424	C₂H₅^-	Ethyl anion	¹A^'	C_s
425	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
426	C₂H₆	Ethane	¹A_1g	D_3d
427	C₂H₆	Ethane	¹A₁^'	D_3h
428	C₂H₆⁺	ethane cation	²B_g	C_2h
429	C₂H₆⁺	ethane cation	²A_g	C_i
430	CH₃SiH₃	methyl silane	¹A₁	C₃
431	Si₂H₆	disilane	¹E_u	D_3d
432	GeH₃CH₃	methyl germane	¹A₁	C_3v
433	C₂H₇⁺	Ethane, protonated	¹A	C₂
434	LiN	Lithium Nitride	³Σ	C_∞v
435	LiN	Lithium Nitride	¹Σ	C_∞v
436	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
437	LiP	Lithium monophosphide
438	LiP	Lithium monophosphide
439	BeN	Beryllium mononitride	⁴Σ	C_∞v
440	BeN	Beryllium mononitride	²Π	C_∞v
441	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
442	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
443	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
444	MgN	Magnesium Nitride
445	MgN	Magnesium Nitride
446	BN^-	boron nitride anion	²Σ	C_∞v
447	AlN^-	aluminum mononitride anion	²Σ	C_∞v
448	AlN⁺	aluminum mononitride cation	²Π	C_∞v
449	BP	Boron monophosphide	³Π	C_∞v
450	BP	Boron monophosphide	¹Σ	C_∞v
451	AlP	Aluminum monophosphide	³Σ	C_∞v
452	AlP	Aluminum monophosphide	³Π	C_∞v
453	AlP	Aluminum monophosphide	¹Σ	C_∞v
454	GaN	Gallium mononitride	³Π	C_∞v
455	GaN	Gallium mononitride	¹Σ	C_∞v
456	GaP	Gallium monophosphide	³Σ	C_∞v
457	GaP	Gallium monophosphide	¹Σ	C_∞v
458	GaAs	Gallium arsenide	³Π
459	GaAs	Gallium arsenide	¹Σ
460	BN	boron nitride	³Π	C_∞v
461	BN	boron nitride	¹Σ	C_∞v
462	BN⁺	boron nitride cation	²Π	C_∞v
463	AlN	Aluminum nitride	³Π_i	C_∞v
464	AlN	Aluminum nitride	¹Σ	C_∞v
465	CN	Cyano radical	²Σ	C_∞v
466	CN^-	cyanide anion	¹Σ	C_∞v
467	CN⁺	Cyano cation	¹Σ	C_∞v
468	CP	Carbon monophosphide	²Σ	C_∞v
469	CP^-	carbon monophosphide anion	¹Σ	C_∞v
470	CP⁺	carbon monophosphide cation	³Σ	C_∞v
471	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
472	SiN^-	silicon mononitride anion	¹Σ	C_∞v
473	SiN⁺	silicon mononitride cation	³Π	C_∞v
474	SiP	Silicon monophosphide	²Π	C_∞v
475	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
476	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
477	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
478	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
479	N₂	Nitrogen diatomic
480	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
481	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
482	PN	Phosphorus mononitride	¹Σ	C_∞v
483	PN^-	phosphorus nitride anion	²Π	C_∞v
484	PN⁺	phosphorus nitride cation	²Π	C_∞v
485	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
486	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
487	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
488	AsN	Arsenic mononitride	¹Σ	C_∞v
489	AsP	Arsenic monophosphide	¹Σ	C_∞v
490	As₂	Arsenic diatomic	¹Σ_g	D_∞h
491	HNB	hydrogen nitrogen boron	²Σ	C_∞v
492	HNC	hydrogen isocyanide	¹Σ	C_∞v
493	HCN	Hydrogen cyanide	¹Σ	C_∞v
494	HCN^-	Hydrogen cyanide anion	²A^'	C_s
495	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
496	HNC⁺	hydrogen isocyanide cation
497	HCP	Phosphaethyne	¹Σ	C_∞v
498	HCP⁺	Phosphaethyne cation
499	NNH	Dinitrogen monohydride	²A^'	C_s
500	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

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

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

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

100

ScH₃

Scandium trihydride

¹A₁

C_3v

101

GaH₃

Gallium trihydride

¹A₁^'

D_3h

102

BH₄

borohydride

²B₂

C_2v

103

BH₄^-

borohydride anion

¹A₁

T_d

104

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

105

Carbon atom

³P₀

K_h

106

Carbon atom

³P₁

K_h

107

C^-

Carbon atom anion

⁴S

K_h

108

C^-

Carbon atom anion

²D

K_h

109

C⁺

Carbon atom cation

²P

K_h

110

Silicon atom

³P

K_h

111

Silicon atom

¹S

K_h

112

Si^-

Silicon atom anion

⁴S

K_h

113

Si⁺

Silicon atom cation

²P

K_h

114

Titanium atom

³F

K_h

115

Germanium atom

³P

K_h

116

Ge^-

Germanium anion

⁴S

K_h

117

Ge⁺

Germanium cation

²P

K_h

118

Tin atom

119

Sn⁺

Tin cation

120

Methylidyne

²Π_1/2

C_∞v

121

Methylidyne

⁴Σ^-

C_∞v

122

CH^-

methylidyne anion

³Σ

C_∞v

123

CH⁺

Methylidyne cation

¹Σ

C_∞v

124

SiH

Silylidyne

²Π

C_∞v

125

SiH^-

silicon monohydride anion

³Σ

C_∞v

126

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

127

GeH

germylidene

²Π

C_∞v

128

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

129

CH₂

Methylene

³B₁

C_2v

130

CH₂

Methylene

³Σ_G

D_∞h

131

CH₂

Methylene

¹A₁

C_2v

132

CH₂^-

methylene anion

²B₁

C_2v

133

CH₂⁺

methylene cation

²A₁

C_2v

134

CH₂⁺

methylene cation

²Π

D_∞h

135

SiH₂

silicon dihydride

¹A₁

C_2v

136

SiH₂

silicon dihydride

³B₁

C_2v

137

SiH₂^-

silicon dihydride anion

²B₁

C_2v

138

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

139

GeH₂

germylene

¹A₁

C_2v

140

GeH₂^-

germylene anion

²B₁

C_2v

141

CH₃

Methyl radical

²A₁

D_3h

142

CH₃^-

methyl anion

¹A₁

C_3v

143

CH₃⁺

methyl cation

¹A₁^'

D_3h

144

SiH₃

Silyl radical

²A₁

C_3v

145

SiH₃^-

Silyl anion

¹A₁

C_3v

146

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

147

GeH₃

Germyl radical

²A₁

C_3v

148

GeH₃⁺

germyl cation

¹A₁^'

D_3h

149

CD₄

methane-d4

¹A₁

T_d

150

CH₂D₂

methane-d2

¹A₁

C_2v

151

CH₃D

methane-d

¹A₁

C_3v

152

CH₄

Methane

¹A₁

T_d

153

CH₄^-

Methane anion

²A₁

T_d

154

CH₄^-

Methane anion

²A₁

C_3v

155

CH₄⁺

Methane cation

²B₁

C_2v

156

CH₄⁺

Methane cation

²T₂

T_d

157

CH₄⁺

Methane cation

²B₂

D_2d

158

CHD₃

methane-d3

¹A₁

C_3v

159

SiH₂D₂

silane-d2

160

SiH₄

Silane

¹A₁

T_d

161

GeH₄

Germane

¹A₁

T_d

162

SnH₄

Stannane

163

SiH₅⁺

Silane, protonated

164

Nitrogen atom

⁴S

K_h

165

N^-

Nitrogen atom anion

³S

K_h

166

N⁺

Nitrogen atom cation

³P

K_h

167

Phosphorus atom

⁴S

K_h

168

P^-

Phosphorus atom anion

³P

K_h

169

P⁺

Phosphorus atom cation

³P

K_h

170

Vanadium atom

⁴F

K_h

171

V⁺

Vanadium atom cation

⁵D

K_h

172

Arsenic atomic

⁴S

K_h

173

As^-

Arsenic anion

³P

K_h

174

As⁺

Arsenic cation

³P

K_h

175

Antimony atom

176

Imidogen

³Σ^-

C_∞v

177

Imidogen

¹Σ⁺

C_∞v

178

NH^-

Imidogen anion

²Π

C_∞v

179

NH⁺

imidogen cation

²Π

C_∞v

180

phosphorus monohydride

³Σ^-

C_∞v

181

phosphorus monohydride

¹Δ

C_∞v

182

PH^-

phosphorus monohydride anion

²Π

C_∞v

183

PH⁺

phosphorus monohydride cation

²Π

C_∞v

184

AsH

Arsenic monohydride

³Σ

C_∞v

185

AsH

Arsenic monohydride

¹Σ

C_∞v

186

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

187

SbH

Antimony monohydride

188

ND₂

Amidogen-d2

²B₁

C_2v

189

NH₂

Amino radical

²B₁

C_2v

190

NH₂^-

amino anion

¹A₁

C_2v

191

NH₂⁺

Amino cation

³B₁

C_2v

192

NH₂⁺

Amino cation

¹A₁

C_2v

193

PH₂

Phosphino radical

²B₁

C_2v

194

PH₂^-

Phosphino anion

¹A₁

C_2v

195

PH₂⁺

Phosphino cation

¹A₁

C_2v

196

AsH₂

Arsenic dihydride

²A₁

C_2v

197

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

198

ND₃

Ammonia-d3

¹A₁

C_3v

199

NH₃

Ammonia

¹A₁

C_3v

200

NH₃^-

Ammonia anion

²A₁

C_3v

201

NH₃⁺

ammonia cation

²A₂^"

D_3h

202

PH₃

Phosphine

¹A₁

C_3v

203

PH₃⁺

Phosphine cation

²A₁

C_3v

204

AsH₃

Arsine

¹A₁

C_3v

205

AsH₃⁺

Arsine cation

²A₁

C_3v

206

SbH₃

Stibine

207

AsH₄⁺

Arsonium

208

NH₄

Ammonium radical

209

NH₄⁺

ammonium cation

¹A₁

T_d

210

PH₄

Phosphoranyl radical

211

PH₄⁺

phosphonium cation

212

Oxygen atom

³S

K_h

213

O^-

Oxygen atom anion

²P

K_h

214

O⁺

Oxygen atom cation

⁴S

K_h

215

Sulfur atom

³P

K_h

216

Sulfur atom

217

S^-

Sulfur atom anion

²P

K_h

218

S⁺

Sulfur atom cation

⁴S

K_h

219

Selenium atom

³P

K_h

220

Se^-

Selenium atom anion

²P

K_h

221

Se⁺

Selenium atom cation

⁴S

K_h

222

Tellurium atom

223

Te⁺

Tellurium atom cation

224

Hydroxyl-d

²Π

C_∞v

225

Hydroxyl radical

²Π

C_∞v

226

OH^-

hydroxide anion

¹Σ

C_∞v

227

OH⁺

hydoxyl cation

³Σ

C_∞v

228

OH⁺

hydoxyl cation

¹Σ

C_∞v

229

Mercapto-d

²Π

C_∞v

230

Mercapto radical

²Π

C_∞v

231

HS^-

mercapto anion

¹Σ

C_∞v

232

HS⁺

sulfur monohydride cation

³Σ

C_∞v

233

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

234

HSe

Selenium monohydride

²Π

C_∞v

235

HSe^-

selenium monohydride anion

¹Σ

C_∞v

236

HSe⁺

selenium monohydride cation

³Σ

C_∞v

237

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

238

TeH

Telluryl radical

239

D₂O

Deuterium oxide

¹A₁

C_2v

240

H₂O

Water

¹A₁

C_2v

241

H₂O^-

water anion

²A₁

C_2v

242

H₂O^-

water anion

²A^'

C_s

243

H₂O⁺

water cation

²B₁

C_2v

244

HDO

Water-d1

¹A₁

C_2v

245

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

246

H₂S

Hydrogen sulfide

¹A₁

C_2v

247

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

248

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

249

H₂Se

Hydrogen selenide

¹A₁

C_2v

250

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

251

H₂Te

Hydrogen Telluride

252

H₃O⁺

hydronium cation

¹A₁

C_3v

253

H₃S⁺

Sulfonium cation

¹A₁

C_3v

254

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

255

Fluorine atom

²P

K_h

256

F^-

Fluorine atom anion

¹S

K_h

257

F⁺

Fluorine atom cation

³S

K_h

258

F⁺

Fluorine atom cation

¹D

K_h

259

Chlorine atom

²P

K_h

260

Cl^-

Chlorine atom anion

¹S

K_h

261

Cl⁺

Chlorine atom cation

³P

K_h

262

Cl⁺

Chlorine atom cation

¹D

K_h

263

Bromine atom

²P

K_h

264

Br^-

Bromine atom anion

¹S

K_h

265

Br⁺

Bromine atom cation

³P

K_h

266

Iodine atom

²P

K_h

267

I^-

Iodine atom anion

¹S

K_h

268

I⁺

Iodine atom cation

³P

K_h

269

Hydrofluoric acid-d

¹Σ

C_∞v

270

Hydrogen fluoride

¹Σ

C_∞v

271

HF^-

hydrogen fluoride anion

²Σ

C_∞v

272

HF⁺

hydrogen fluoride cation

²Π

C_∞v

273

DCl

Hydrochloric acid-d

¹Σ

C_∞v

274

HCl

Hydrogen chloride

¹Σ

C_∞v

275

HCl^-

hydrogen chloride anion

²Σ

C_∞v

276

HCl⁺

hydrogen chloride cation

²Π

C_∞v

277

HBr

hydrogen bromide

¹Σ

C_∞v

278

HBr^-

hydrogen bromide anion

²Σ

C_∞v

279

HBr⁺

hydrogen bromide cation

²Π

C_∞v

280

Hydrogen iodide

¹Σ

C_∞v

281

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

282

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

283

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

284

H₂I⁺

Iodonium

285

Neon atom

¹S

K_h

286

Neon atom

287

Ne^-

Neon atom anion

²S

K_h

288

Ne⁺

Neon atom cation

²P

K_h

289

Argon atom

¹S

K_h

290

Ar^-

Argon atom anion

²S

K_h

291

Ar⁺

Argon atom cation

²P

K_h

292

Krypton atom

¹S

K_h

293

Kr⁺

Krypton cation

²P

K_h

294

Xenon atom

¹S

K_h

295

HeLi⁺

Helium Lithium cation

296

NeH

neon hydrogen

²Σ

C_∞v

297

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

298

ArH⁺

Argon hydride cation

¹Σ

C_∞v

299

KrH⁺

Protonated Krypton

¹Σ

C_∞v

300

XeH⁺

Xenon, protonated

¹Σ

C_∞v

301

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

302

Li₂

Lithium diatomic

¹Σ_g

D_∞v

303

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

304

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

305

NaLi

lithium sodium

¹Σ

C_∞v

306

NaLi^-

lithium sodium anion

²Σ

C_∞v

307

NaLi⁺

lithium sodium cation

²Σ

C_∞v

308

LiK

Lithium Potassium

¹Σ

C_∞v

309

Na₂

Sodium diatomic

¹Σ_g

D_∞h

310

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

311

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

312

NaK

Sodium Potassium

¹Σ

C_∞v

313

NaK⁺

Sodium Potassium diatomic cation

314

K₂

Potassium diatomic

¹Σ_g

D_∞h

315

Cu₂

Copper diatomic

¹Σ_g

D_∞h

316

LiBe

Lithium Beryllium

²Σ

C_∞v

317

LiMg

Lithium magnesium

²Σ

C_∞v

318

NaBe

Sodium Beryllium

²Σ

C_∞v

319

NaMg

Sodium Magnesium

²Σ

C_∞v

320

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

321

Be₂

Beryllium diatomic

³Π_g

D_∞h

322

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

323

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

324

BeMg

Beryllium Magnesium

¹Σ

C_∞v

325

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

326

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

327

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

328

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

329

LiB

Lithium boride

³Π

C_∞v

330

LiAl

Lithium Aluminum

331

NaAl

Sodium aluminum

¹Σ

C_∞v

332

BeB

Beryllium monoboride

²Π

C_∞v

333

B₂

Boron diatomic

³Σ_g

D_∞h

334

B₂

Boron diatomic

¹Σ_g

D_∞h

335

B₂

Boron diatomic

⁵Σ_u

D_∞h

336

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

337

B₂⁺

Boron diatomic cation

²Π

D_∞h

338

BAl

Boron Aluminum

³Σ

C_∞v

339

Al₂

Aluminum diatomic

³Σ_g

D_∞h

340

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

341

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

342

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

343

BGa

Boron Gallium

³Σ

C_∞v

344

AlGa

Aluminum Gallium

³Σ

C_∞v

345

AlGa

Aluminum Gallium

¹Σ

C_∞v

346

Ga₂

Gallium diatomic

³P_iu

347

HBBH

Diborane(2)

³Σ_G

D_∞h

348

LiBH₄

Lithium borohydride

¹A₁

C_3v

349

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

350

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

351

B₂H₆

Diborane

¹A_g

D_2h

352

B₂H₆⁺

Diborane cation

353

Al₂H₆

dialane

¹A_G

D_2h

354

Ga₂H₆

digallane

¹A_G

D_2h

355

LiC

Lithium Carbide

⁴Σ

C_∞v

356

BeC

Beryllium Carbide

³Σ^-

C_∞v

357

BeC

Beryllium Carbide

358

CaC

Calcium monocarbide

359

boron monocarbide

⁴Σ^-

C_∞v

360

boron monocarbide

²Π

C_∞v

361

BC^-

boron monocarbide anion

³Π_u

C_∞v

362

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

363

BC⁺

boron monocarbide cation

³Σ

C_∞v

364

BC⁺

boron monocarbide cation

¹Σ

C_∞v

365

AlC

Aluminum carbide

⁴Σ

C_∞v

366

BSi

Boron silicide

⁴Σ

C_∞v

367

BSi

Boron silicide

²Σ

C_∞v

368

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

369

C₂

Carbon diatomic

³Π_u

D_∞h

370

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

371

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

372

C₂⁺

carbon diatomic cation

²Π

D_∞h

373

SiC

silicon monocarbide

³Σ

C_∞v

374

SiC

silicon monocarbide

¹Σ

C_∞v

375

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

376

SiC⁺

silicon monocarbide cation

²Π

C_∞v

377

Si₂

Silicon diatomic

³Σ_g

D_∞h

378

Si₂

Silicon diatomic

¹Σ_g

D_∞h

379

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

380

Si₂⁺

silcon diatomic cation

²Π

D_∞h

381

GeC

Germanium monocarbide

¹Σ

C_∞v

382

GeC

Germanium monocarbide

383

SiGe

Silicon Germanium

384

Ge₂

Germanium diatomic

³Σ_g

D_∞h

385

C₂H

Ethynyl radical

²Σ

C_∞v

386

C₂H^-

Ethynyl anion

¹Σ

C_∞v

387

C₂H⁺

Ethynyl cation

³Π

C_∞v

388

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

389

ZnCH₂

Zinc methylene

³B₁

C_2v

390

ZnCH₂

Zinc methylene

¹A₁

C_2v

391

ZnCH₂

Zinc methylene

¹A^'

C_s

392

C₂H₂

Acetylene

¹Σ_g

D_∞h

393

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

394

C₂H₂⁺

acetylene cation

395

CCH₂

vinylidene

¹A₁

C_2v

396

CCH₂

vinylidene

³B₂

C_2v

397

H₂CC^-

vinylidene anion

398

HCCH^-

acetylene anion

399

HCCH^-

acetylene anion

400

Si₂H₂

disilyne

401

Si₂H₂

disilyne

402

Si₂H₂

disilyne

403

Si₂H₂

disilyne

404

CH₃Li

methyl lithium

¹A₁

C_3v

405

CuCH₃

monomethyl copper

¹A₁

C_3v

406

ZnCH₃

Zinc monomethyl

²A₁

C_3v

407

CH₂BH

methyleneborane

¹A₁

C_2v

408

C₂H₃

vinyl

²A^'

C_s

409

C₂H₃^-

vinyl anion

¹A^'

C_s

410

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

411

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

412

C₂H₄

Ethylene

¹A_g

D_2h

413

C₂H₄^-

Ethylene anion

²B_2g

D_2h

414

C₂H₄^-

Ethylene anion

²A_g

C_2h

415

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

416

C₂H₄⁺

Ethylene cation

²B₃

D₂

417

CH₃CH

methylmethylene

³A^"

C_s

418

CH₂SiH₂

silaethylene

¹A₁

C_2v

419

Si₂H₄

Disilene

420

Si₂H₄

Disilene

421

Si₂H₄

Disilene

422

CH₃BH₂

methylborane

¹A^'

C_s

423

C₂H₅

Ethyl radical

²A^'

C_s

424

C₂H₅^-

Ethyl anion

¹A^'

C_s

425

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

426

C₂H₆

Ethane

¹A_1g

D_3d

427

C₂H₆

Ethane

¹A₁^'

D_3h

428

C₂H₆⁺

ethane cation

²B_g

C_2h

429

C₂H₆⁺

ethane cation

²A_g

C_i

430

CH₃SiH₃

methyl silane

¹A₁

C₃

431

Si₂H₆

disilane

¹E_u

D_3d

432

GeH₃CH₃

methyl germane

¹A₁

C_3v

433

C₂H₇⁺

Ethane, protonated

¹A

C₂

434

LiN

Lithium Nitride

³Σ

C_∞v

435

LiN

Lithium Nitride

¹Σ

C_∞v

436

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

437

LiP

Lithium monophosphide

438

LiP

Lithium monophosphide

439

BeN

Beryllium mononitride

⁴Σ

C_∞v

440

BeN

Beryllium mononitride

²Π

C_∞v

441

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

442

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

443

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

444

MgN

Magnesium Nitride

445

MgN

Magnesium Nitride

446

BN^-

boron nitride anion

²Σ

C_∞v

447

AlN^-

aluminum mononitride anion

²Σ

C_∞v

448

AlN⁺

aluminum mononitride cation

²Π

C_∞v

449

Boron monophosphide

³Π

C_∞v

450

Boron monophosphide

¹Σ

C_∞v

451

AlP

Aluminum monophosphide

³Σ

C_∞v

452

AlP

Aluminum monophosphide

³Π

C_∞v

453

AlP

Aluminum monophosphide

¹Σ

C_∞v

454

GaN

Gallium mononitride

³Π

C_∞v

455

GaN

Gallium mononitride

¹Σ

C_∞v

456

GaP

Gallium monophosphide

³Σ

C_∞v

457

GaP

Gallium monophosphide

¹Σ

C_∞v

458

GaAs

Gallium arsenide

³Π

459

GaAs

Gallium arsenide

¹Σ

460

boron nitride

³Π

C_∞v

461

boron nitride

¹Σ

C_∞v

462

BN⁺

boron nitride cation

²Π

C_∞v

463

AlN

Aluminum nitride

³Π_i

C_∞v

464

AlN

Aluminum nitride

¹Σ

C_∞v

465

Cyano radical

²Σ

C_∞v

466

CN^-

cyanide anion

¹Σ

C_∞v

467

CN⁺

Cyano cation

¹Σ

C_∞v

468

Carbon monophosphide

²Σ

C_∞v

469

CP^-

carbon monophosphide anion

¹Σ

C_∞v

470

CP⁺

carbon monophosphide cation

³Σ

C_∞v

471

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

472

SiN^-

silicon mononitride anion

¹Σ

C_∞v

473

SiN⁺

silicon mononitride cation

³Π

C_∞v

474

SiP

Silicon monophosphide

²Π

C_∞v

475

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

476

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

477

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

478

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

479

N₂

Nitrogen diatomic

480

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

481

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

482

Phosphorus mononitride

¹Σ

C_∞v

483

PN^-

phosphorus nitride anion

²Π

C_∞v

484

PN⁺

phosphorus nitride cation

²Π

C_∞v

485

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

486

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

487

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

488

AsN

Arsenic mononitride

¹Σ

C_∞v

489

AsP

Arsenic monophosphide

¹Σ

C_∞v

490

As₂

Arsenic diatomic

¹Σ_g

D_∞h

491

HNB

hydrogen nitrogen boron

²Σ

C_∞v

492

HNC

hydrogen isocyanide

¹Σ

C_∞v

493

HCN

Hydrogen cyanide

¹Σ

C_∞v

494

HCN^-

Hydrogen cyanide anion

²A^'

C_s

495

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

496

HNC⁺

hydrogen isocyanide cation

497

HCP

Phosphaethyne

¹Σ

C_∞v

498

HCP⁺

Phosphaethyne cation

499

NNH

Dinitrogen monohydride

²A^'

C_s

500

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

501

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

502

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

503

LiNH₂

lithium amide

504

HBNH

Boranimine

¹Σ

C_∞v

505

CNH₂

Aminomethylidyne radical

²B₂

C_2v

506

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

507

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

508

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

509

HCNH

methyleneazane

²A^'

CS cis

510

HCNH

methyleneazane

²A^'

CS trans

511

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

512

H₂NN

Isodiazene

513

N₂H₂

(E)-diazene

¹A_g

C_2h

514

N₂H₂

(Z)-Diazene

¹A₁

C_2v

515

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

516

CH₂NH

Methanimine

¹A^'

C_s

517

CH₂NH⁺

Methanimine cation

518

CHNH₂

aminomethylene

519

CHNH₂⁺

Aminocarbene cation

520

CH₂PH

Phosphaethene

¹A^'

C_s

521

BH₂NH₂

Boranamine

522

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

523

N₂H₄

Hydrazine

¹A

C₂

524

N₂H₄⁺

hydrazine cation

²A_G

C_2h

525

P₂H₄

Diphosphine

¹A

C₂

526

CH₃NH₂

methyl amine

¹A^'

C_s

527

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

528

CH₃PH₂

Methyl phosphine

¹A^'

C_s

529

SiH₃NH₂

Silane, amino

530

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

531

BH₃PH₃

borane phosphine

532

BH₃NH₃

borane ammonia

¹A₁

C_3v

533

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

534

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

535

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

536

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

537

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

538

N₂H₇⁺

ammonia ammonium dimer

539

LiO

lithium oxide

²Σ

C_∞v

540

LiO^-

lithium oxide anion

¹Σ

C_∞v

541

LiO^-

lithium oxide anion

³Σ

C_∞v

542

LiO⁺

lithium oxide cation

³Σ

C_∞v

543

LiO⁺

lithium oxide cation

¹Σ

C_∞v

544

LiS

Lithium monosulfide

²Π

C_∞v

545

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

546

NaO

sodium monoxide

²Σ

C_∞v

547

NaO^-

sodium oxide anion

¹Σ

C_∞v

548

NaO⁺

sodium oxide cation

³Σ

C_∞v

549

Potassium monoxide

²Σ

C_∞v

550

KO⁺

Potassium monoxide cation

³Σ

C_∞v

551

NaS

Sodium sulfide

²Π

C_∞v

552

CuO

Copper Monoxide

²Π

C_∞v

553

LiSe

Lithium monoselenide

554

BeO

beryllium oxide

¹Σ

C_∞v

555

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

556

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

557

BeS

beryllium sulfide

¹Σ

C_∞v

558

MgO

magnesium oxide

¹Σ⁺

C_∞v

559

MgO^-

magnesium oxide anion

²Σ

C_∞v

560

MgO⁺

magnesium oxide cation

²Π

C_∞v

561

CaO

Calcium monoxide

¹Σ

C_∞v

562

MgS

magnesium sulfide

¹Σ

C_∞v

563

MgS^-

magnesium sulfide anion

²Σ

C_∞v

564

MgS⁺

magnesium sulfide cation

²Π

C_∞v

565

CaS

Calcium sulfide

¹Σ

C_∞v

566

ZnO

zinc monoxide

¹Σ

C_∞v

567

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

568

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

569

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

570

boron monoxide

²Σ

C_∞v

571

BO^-

boron monoxide anion

¹Σ

C_∞v

572

AlO

Aluminum monoxide

²Σ

C_∞v

573

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

574

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

575

boron sulfide

²Σ

C_∞v

576

BS^-

boron monosulfide anion

¹Σ

C_∞v

577

BS⁺

boron monosulfide cation

¹Σ

C_∞v

578

AlS

Aluminum sulfide

²Σ

C_∞v

579

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

580

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

581

ScO

Scandium monoxide

²Σ

C_∞v

582

GaO

Gallium monoxide

²Σ

C_∞v

583

GaS

Gallium monosulfide

584

BO⁺

boron monoxide cation

¹Σ

C_∞v

585

Carbon monoxide

¹Σ

C_∞v

586

Carbon monoxide

³Π

C_∞v

587

CO^-

carbon monoxide anion

²Π

C_∞v

588

CO⁺

carbon monoxide cation

²Σ

C_∞v

589

carbon monosulfide

¹Σ

C_∞v

590

CS^-

carbon monosulfide anion

²Π

C_∞v

591

CS⁺

carbon monosulfide cation

²Σ

C_∞v

592

SiO

Silicon monoxide

¹Σ

C_∞v

593

SiO^-

silicon monoxide anion

²Π

C_∞v

594

SiO⁺

silicon monoxide cation

²Σ

C_∞v

595

SiS

silicon monosulfide

¹Σ

C_∞v

596

SiS^-

silicon monosulfide anion

²Π

C_∞v

597

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

598

TiO

Titanium monoxide

³Δ

C_∞v

599

CSe

Carbon monoselenide

¹Σ

C_∞v

600

CSe^-

Carbon monoselenide anion

²Π

C_∞v

601

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

602

GeO

Germanium monoxide

¹Σ

C_∞v

603

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

604

GeS

Germanium monosulfide

¹Σ

C_∞v

605

SiSe

Silicon Monoselenide

606

SiSe⁺

Silicon Monoselenide cation

607

GeSe

Germanium monoselenide

608

Nitric oxide

²Π

C_∞v

609

NO^-

nitric oxide anion

³Σ

C_∞v

610

NO^-

nitric oxide anion

¹Δ

C_∞v

611

NO⁺

nitric oxide cation

¹Σ

C_∞v

612

Mononitrogen monosulfide

²Π

C_∞v

613

NS^-

nitrogen sulfide anion

³Σ

C_∞v

614

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

615

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

616

Phosphorus monoxide

²Π

C_∞v

617

PO^-

phosphorus monoxide anion

³Σ

C_∞v

618

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

619

phosphorus sulfide

²Σ

C_∞v

620

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

621

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

622

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

623

Vanadium monoxide

⁴Σ^-

624

AsO

Arsenic monoxide

²Π

C_∞v

625

NSe

Nitrogen monoselenide

²Π

C_∞v

626

AsS

Arsenic monosulfide

²Π

C_∞v

627

PSe

Phosphorus monoselenide

²Π

C_∞v

628

AsSe

Arsenic monoselenide

²Π

C_∞v

629

O₂

Oxygen diatomic

³Σ_g

D_∞h

630

O₂

Oxygen diatomic

¹Δ_g

D_∞h

631

O₂^-

oxygen diatomic anion

²Π

D_∞h

632

O₂^--

dioxygen dianion

633

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

634

Sulfur monoxide

³Σ

C_∞v

635

Sulfur monoxide

¹Σ

C_∞v

636

SO^-

sulfur monoxide anion

²Π

C_∞v

637

SO⁺

sulfur monoxide cation

²Π

C_∞v

638

S₂

Sulfur diatomic

³Σ_g

D_∞h

639

S₂

Sulfur diatomic

¹Σ

D_∞h

640

S₂^-

sulfur diatomic anion

²Π

D_∞h

641

S₂⁺

sulfur diatomic cation

²Π

D_∞h

642

SeO

Selenium monoxide

³Σ

C_∞v

643

SeO

Selenium monoxide

¹?

C_∞v

644

SeO^-

selenium monoxide anion

²Π

C_∞v

645

SeO⁺

selenium monoxide cation

²Π

C_∞v

646

SeS

Selenium monosulfide

³Σ

C_∞v

647

SeS^-

selenium monosulfide anion

²Π

C_∞v

648

SeS⁺

selenium monosulfide cation

²Π

C_∞v

649

TeO

Tellurium monoxide

650

Se₂

Selenium diatomic

³Σ_g

D_∞h

651

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

652

Se₂^-

selenium diatomic anion

²Π

D_∞h

653

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

654

Te₂

Tellurium diatomic

655

LiOH

lithium hydroxide

¹Σ

C_∞v

656

NaOH

sodium hydroxide

¹Σ

C_∞v

657

KOH

Potassium hydroxide

¹Σ

C_∞v

658

BeOH

beryllium monohydroxide

²A^'

C_s

659

BeOH

beryllium monohydroxide

²Σ

C_∞v

660

MgOH

magnesium hydroxide

²A^'

C_s

661

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

662

HBO

Boron hydride oxide

¹Σ

C_∞v

663

HBS

hydrogen boron sulfide

¹Σ

C_∞v

664

COH

Hydroxymethylidyne

665

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

666

HCO

Formyl radical

²A^'

C_s

667

HCO^-

formyl anion

¹A^'

C_s

668

HCO⁺

Formyl cation

¹Σ

C_∞v

669

HCS

Thioformyl radical

²A^'

C_s

670

HCS^-

Thioformyl anion

¹A^'

C_s

671

HCS⁺

Thioformyl cation

¹Σ

C_∞v

672

HNO

Nitrosyl hydride

¹A^'

C_s

673

HNO^-

Nitrosyl hydride anion

²A^"

C_s

674

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

675

NOH

Hydroxyimidogen

³A^"

C_s

676

NOH⁺

O-protonated nitric oxide

²A^'

C_s

677

HNS

Sulfur imide

¹A^'

C_s

678

HNS^-

Sulfur imide anion

²A

C_s

679

HO₂

Hydroperoxy radical

²A^"

C_s

680

HO₂^-

Hydroperoxy anion

¹A^'

C_s

681

HO₂⁺

Hydroperoxy cation

³A^"

C_s

682

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

683

HSO⁺

Sulfur Monoxide, S-protonated

684

SOH

Sulfur Hydroxide

685

SOH⁺

Sulfur Monoxide, protonated

686

HS₂

Thiosulfeno radical

²A^"

C_s

687

H₂CO

Formaldehyde

¹A₁

C_2v

688

H₂CO^-

formaldehyde anion

²A^'

C_s

689

H₂CO^-

formaldehyde anion

690

H₂CO⁺

formaldehyde cation

²B₂

C_2v

691

HOCH

hydroxycarbene

¹A^'

CS trans

692

HOCH

hydroxycarbene

¹A^'

CS cis

693

H₂CS

Thioformaldehyde

¹A₁

C_2v

694

H₂CS^-

thioformaldehyde anion

695

H₂CS^-

thioformaldehyde anion

696

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

697

H₂CSe

Selenoformaldehyde

698

H₂NO

nitroxide

²B₁

C_2v

699

H₂NO

nitroxide

²A^'

C_s

700

H₂O₂

Hydrogen peroxide

¹A

C₂

701

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

702

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

703

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

704

H₂OO

water oxide

705

HOSH

hydrogen thioperoxide

706

H₂S₂

Disulfane

¹A

C₂

707

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

708

H₂Se₂

hydrogen diselenide

709

CH₂OH

Hydroxymethyl radical

²A

C₁

710

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

711

CH₃O

Methoxy radical

²A^'

C₁

712

CH₃O^-

methoxy anion

¹A₁

C_3v

713

CH₃O⁺

Methoxy cation

³A₁

C_3v

714

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

715

NH₂OH

hydroxylamine

¹A^'

C_s

716

NH₂OH⁺

Hydroxylamine cation

717

NH₃O

Ammonia Oxide

¹A₁

C_3v

718

H₂POH

Phosphinous acid

¹A₁^'

CS trans

719

H₂POH

Phosphinous acid

¹A₁^'

CS cis

720

H₃PO

Phosphine oxide

¹A₁

C_3v

721

NH₂SH

Thiohydroxylamine

722

NH₂SH

Thiohydroxylamine

723

NH₃S

sulfidoazane

724

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

725

CH₃OH

Methyl alcohol

¹A^'

C_s

726

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

727

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

728

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

729

CH₃OH⁺

Methyl alcohol cation

²A

C₁

730

CH₃SH

Methanethiol

¹A^'

C_s

731

CH₃SH⁺

Methanethiol cation

²A^"

C_s

732

SiH₃OH

silanol

733

CH₃SeH

Methane selenol

¹A^'

C_s

734

NH₂OH₂⁺

protonated hydroxylamine

735

NH₃OH⁺

N-protonated hydroxylamine

736

H₂OH₂O

water dimer

¹A^'

C_s

737

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

738

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

739

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

740

LiF

lithium fluoride

¹Σ

C_∞v

741

LiCl

lithium chloride

¹Σ

C_∞v

742

LiCl^-

lithium chloride anion

²Σ

C_∞v

743

LiCl⁺

lithium chloride cation

²Π

C_∞v

744

NaF

sodium fluoride

¹Σ

C_∞v

745

NaF^-

sodium fluoride anion

²Σ

C_∞v

746

NaF⁺

sodium fluoride cation

²Σ

C_∞v

747

Potassium Fluoride

¹Σ

C_∞v

748

NaCl

Sodium Chloride

¹Σ

C_∞v

749

NaCl^-

sodium chloride anion

²Σ

C_∞v

750

NaCl⁺

sodium chloride cation

²Π

C_∞v

751

KCl

Potassium Chloride

¹Σ

C_∞v

752

CuF

Copper monofluoride

¹Σ

C_∞v

753

LiBr

Lithium Bromide

¹Σ

C_∞v

754

LiBr^-

lithium bromide anion

²Σ

C_∞v

755

LiBr⁺

lithium bromide cation

²Π

C_∞v

756

CuCl

Copper monochloride

¹Σ

C_∞v

757

NaBr

Sodium Bromide

¹Σ

C_∞v

758

NaBr^-

sodium bromide anion

²Σ

C_∞v

759

NaBr⁺

sodium bromide cation

²Π

C_∞v

760

KBr

Potassium Bromide

¹Σ

C_∞v

761

LiI

Lithium Iodide

762

NaI

Sodium Iodide

763

LiF^-

lithium fluoride anion

²Σ

C_∞v

764

LiF⁺

lithium fluoride cation

²Π

C_∞v

765

BeF

Beryllium monofluoride

²Σ

C_∞v

766

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

767

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

768

BeCl

beryllium monochloride

²Σ

C_∞v

769

MgF

Magnesium monofluoride

²Σ

C_∞v

770

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

771

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

772

CaF

Calcium monofluoride

²Σ

C_∞v

773

MgCl

magnesium monochloride

²Σ

C_∞v

774

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

775

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

776

CaCl

calcium monochloride

²Σ

C_∞v

777

TiCl

Titanium Monochloride

⁴Σ

C_∞v

778

ZnF

Zinc monofluoride

²Σ

C_∞v

779

ZnCl

Zinc monochloride

²Σ

C_∞v

780

CaBr

Calcium monobromide

781

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

782

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

783

Boron monofluoride

¹Σ

C_∞v

784

BF^-

Boron monofluoride anion

²Π

C_∞v

785

BF⁺

Boron monofluoride cation

²Σ

C_∞v

786

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

787

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

788

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

789

BCl

boron monochloride

¹Σ

C_∞v

790

BCl^-

boron monochloride anion

²Π

C_∞v

791

BCl⁺

boron monochloride cation

²Σ

C_∞v

792

AlCl

Aluminum monochloride

¹Σ

C_∞v

793

AlCl^-

aluminum monochloride anion

²Π

C_∞v

794

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

795

ScF

Scandium monofluoride

¹Σ

C_∞v

796

BBr

Boron monobromide

¹Σ

C_∞v

797

GaF

Gallium monofluoride

¹Σ

C_∞v

798

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

799

AlBr

Aluminum monobromide

800

GaCl

Gallium monochloride

¹Σ_G

C_∞v

801

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

802

AlI

Aluminum monoiodide

803

GaBr

Gallium monobromide

804

Fluoromethylidyne

²Π

C_∞v

805

CF^-

carbon monofluoride anion

³Σ

C_∞v

806

CF^-

carbon monofluoride anion

¹Σ

C_∞v

807

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

808

CCl

carbon monochloride

²Π

C_∞v

809

CCl^-

carbon monochloride anion

³Σ

C_∞v

810

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

811

SiF

silicon monofluoride

²Π

C_∞v

812

SiF^-

silicon monofluoride anion

³Σ

C_∞v

813

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

814

SiCl

Clorosilylidyne

²Π

C_∞v

815

SiCl^-

silicon monochloride anion

³Σ

C_∞v

816

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

817

CBr

Carbon monobromide

²Π

C_∞v

818

GeF

Germanium monofluoride

²Π

C_∞v

819

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

820

GeCl

Germanium monochloride

²Π

C_∞v

821

GeCl⁺

Germanium monochloride cation

822

SiBr

Silicon monobromide

²Π

C_∞v

823

SiBr⁺

Silicon monobromide cation

824

nitrogen fluoride

³Σ

C_∞v

825

nitrogen fluoride

¹Σ

C_∞v

826

NF^-

nitrogen monofluorine anion

²Π

C_∞v

827

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

828

NCl

nitrogen monochloride

³Σ

C_∞v

829

NCl

nitrogen monochloride

¹Σ

C_∞v

830

NCl^-

nitrogen monochloride anion

²Π

C_∞v

831

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

832

phosphorus monofluoride

³Σ

C_∞v

833

phosphorus monofluoride

¹Δ

C_∞v

834

PF^-

phosphorus monofluoride anion

²Π

C_∞v

835

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

836

PCl

phosphorus chloride

³Σ

C_∞v

837

PCl

phosphorus chloride

¹Σ

C_∞v

838

PCl^-

phosphorus monochloride anion

²Π

C_∞v

839

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

840

AsF

Arsenic monofluoride

³Σ

C_∞v

841

AsF

Arsenic monofluoride

¹Δ

C_∞v

842

NBr

nitrogen monobromide

³Σ^-

C_∞v

843

AsCl

Arsenic monochloride

³Σ

C_∞v

844

PBr

Phosphorus monobromide

845

Oxygen monofluoride

²Π

C_∞v

846

FO^-

flourine oxide anion

¹Σ

C_∞v

847

FO⁺

fluorine monoxide cation

³Σ

C_∞v

848

ClO

Monochlorine monoxide

²Π

C_∞v

849

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

850

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

851

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

852

Monosulfur monofluoride

²Π

C_∞v

853

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

854

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

855

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

856

SCl

sulfur monochloride

²Π

C_∞v

857

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

858

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

859

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

860

BrO

Bromine monoxide

²Π

C_∞v

861

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

862

BrO⁺

Bromine monoxide cation

863

SeF

Selenium monofluoride

²Π

C_∞v

864

SBr

Sulfur monobromide radical

865

SBr⁺

Sulfur monobromide cation

866

SeCl

Selenium monochloride

²Π

C_∞v

867

Iodine monoxide

868

SeBr

Selenium monobromide

869

BrCl

Bromine monochloride

¹Σ

C_∞v

870

F₂

Fluorine diatomic

¹Σ_g

D_∞h

871

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

872

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

873

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

874

ClF⁺

clorine monofluoride cation

²Π

C_∞v

875

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

876

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

877

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

878

BrF

Bromine monofluoride

¹Σ

C_∞v

879

BrF^-

bromine fluoride anion

²Σ

C_∞v

880

BrF⁺

bromine fluoride cation

²Π

C_∞v

881

BrCl^-

bromine chloride anion

²Σ

C_∞v

882

BrCl⁺

bromine chloride cation

²Π

C_∞v

883

Iodine monofluoride

¹Σ

C_∞v

884

Br₂

Bromine diatomic

¹Σ_g

D_∞h

885

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

886

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

887

ICl

Iodine monochloride

¹Σ

C_∞v

888

IBr

Iodine monobromide

¹Σ

C_∞v

889

I₂

Iodine diatomic

¹Σ_g

D_∞h

890

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

891

HCF

Fluoromethylene

¹A^'

C_s

892

HCF

Fluoromethylene

³A^"

C_s

893

HCCl

Chloromethylene

¹A^'

C_s

894

HCCl

Chloromethylene

³A^"

C_s

895

HSiF

fluorosilylene

896

HSiCl

Chlorosilylene

897

HSiBr

monobromosilylene

898

CHBr

bromomethylene

¹A^'

C_s

899

CHBr

bromomethylene

³A^"

C_s

900

HOF

Hypofluorous acid

¹A^'

C_s

901

DOCl

Hypochlorous acid-d

¹A^'

C_s

902

HOCl

hypochlorous acid

¹A^'

C_s

903

HOCl⁺

hypochlorous acid cation

904

HOBr

Hypobromous acid

¹A^'

C_s

905

HOBr⁺

Hypobromous acid cation

²A^"

C_s

906

HOI

Hypoiodous acid

907

F₂H⁺

Fluorine, protonated

¹A^'

C_s

908

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

909

ClFH⁺

Chlorine fluoride, F-protonated

910

FClH⁺

Chlorine fluoride, Cl-protonated

911

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

912

CH₂Br

bromomethyl radical

²A^'

C_s

913

CH₂Br

bromomethyl radical

914

CH₂F

fluoromethyl radical

²A

C_s

915

CH₂F⁺

fluoromethyl cation

916

CH₂Cl⁺

chloromethyl cation

917

CH₂Cl

chloromethyl radical

²A^'

C_s

918

CH₂Cl

chloromethyl radical

²B₁

C_2v

919

NH₂F

monofluoroamine

¹A^'

C_s

920

NH₂Cl

chloramine

¹A^'

C_s

921

CH₃F⁺

methyl fluoride cation

922

CD₃F

methylfluoride-d3

¹A₁

C_3v

923

CH₃F

Methyl fluoride

¹A₁

C_3v

924

CD₃Cl

methyl chloride d3

¹A₁

C_3v

925

CH₃Cl

Methyl chloride

¹A₁

C_3v

926

CH₃Cl⁺

Methyl chloride cation

927

SiH₃F

monofluorosilane

¹A₁

C_3v

928

SiH₃Cl

chlorosilane

¹A₁

C₁

929

CH₃Br

methyl bromide

¹A₁

C_3v

930

GeH₃F

monofluorogermane

931

GeH₃Cl

monochlorogermane

932

SiH₃Br

bromosilane

¹A₁

C_3v

933

CH₃I

methyl iodide

¹A₁

C_3v

934

SiH₃I

Silyl Iodide

935

NH₃Cl⁺

protonated monochloroammonia

936

CH₃ClH⁺

methyl chloride, protonated

937

NH₄Cl

Ammonium chloride

938

LiNe⁺

Lithium Neon cation

939

Ne₂

Neon diatomic

¹Σ_g

D_∞h

940

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

941

Ar₂

Argon diatomic

¹S_g

D_∞h

942

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

943

Li₃

Lithium trimer

²B₂

C_2v

944

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

945

C₃

carbon trimer

¹Σ_g

D_∞h

946

C₃

carbon trimer

¹A₁

C_2v

947

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

948

SiC₂

Silicon dicarbide

949

C₃H₃

cyclopropenyl radical

²A^'

C_s

950

C₃H₃

Propargyl radical

²B₁

C_s

951

C₃H₃^-

Propargyl anion

¹A^'

C_s

952

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

953

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

954

C₃H₄

cyclopropene

¹A₁

C_2v

955

CH₂CCH₂

allene

¹A₁

D_2d

956

CH₃CCH

propyne

¹A^'

C_3v

957

C₃H₅

Allyl radical

²A₂

C_2v

958

C₃H₅⁺

Allyl cation

¹A₁

C_2v

959

CH₃CHCH

1-propenyl radical

²A^'

C_s

960

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

961

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

962

C₃H₆

Cyclopropane

¹A₁^'

D_3h

963

CH₂CHCH₃

Propene

¹A^'

C_s

964

C₃H₇

n-Propyl radical

²A^"

C₁

965

C₃H₇⁺

cyclopropane, protonated

966

CH₃CHCH₃

Isopropyl radical

²A

C₂

967

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

968

C₃H₈

Propane

¹A₁

C_2v

969

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

970

Si₃H₈

trisilane

971

LiCN

lithium cyanide

¹Σ

C*V LiCN

972

LiCN

lithium cyanide

¹A^'

C_s

973

LiCN

lithium cyanide

¹Σ

C*V LiNC

974

NaCN

Sodium Cyanide

¹Σ

C_∞v

975

NaCN

Sodium Cyanide

¹A

C_s

976

NaCN

Sodium Cyanide

¹Σ

C_∞v

977

KCN

Potassium cyanide

¹Σ

C_∞v

978

KCN

Potassium cyanide

¹Σ

C_∞v

979

KCN

Potassium cyanide

¹A^'

C_s

980

ZnCN

Zinc monocyanide

²Σ

C_∞v

981

ZnNC

Zinc isocyanide

²Σ

C_∞v

982

AlCN

Aluminum monocyanide

983

AlNC

Aluminum isocyanide

984

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

985

CNN

Diazocarbene

986

NCN

Cyanoimidogen

³Σ_g

D_∞h

987

NCN

Cyanoimidogen

¹Σ_g

D_∞h

988

N₃

azide radical

²Π_g

D_∞h

989

N₃^-

azide anion

¹Σ_G

D_∞h

990

N₃⁺

azide cation

³Σ_g

D_∞h

991

N₃⁺

azide cation

³Σ

C_∞v

992

HCCN

cyanomethylene

³A^"

C_s

993

HCCN

cyanomethylene

³Σ

C_∞v

994

HCCN

cyanomethylene

995

HN₃

hydrogen azide

¹A^'

C_s

996

HN₃⁺

Hydrazoic acid cation

997

HNCNH

diiminomethane

¹A

C₂

998

CH₂N₂

diazirine

¹A₁

C_2v

999

CH₂NN

diazomethane

¹A₁

C_2v

1000

NH₂CN

cyanamide

¹A₁

C_2v

1001

HNNNH⁺

1,2-Triazadienium

1002

NH₂NN⁺

hydrazoic acid, protonated

1003

CH₃CN

Acetonitrile

¹A₁

C_3v

1004

CH₃CN^-

acetonitrile anion

²E

C_3v

1005

CH₃CN^-

acetonitrile anion

²A^'

C_s

1006

CH₃CN⁺

Acetonitrile cation

²E

C_3v

1007

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

1008

CH₃NC

methyl isocyanide

¹A₁

C_3v

1009

CHNCH₂

2H-Azirine

1010

CHNHCH

1H-Azirine

1011

H₂CCNH

Ethenimine

1012

H₂CNCH

methyleneaminomethylene

1013

HCCNH₂

Ethynamine

1014

HCNCH₂⁺

2H-Azirine cation

1015

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

1016

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

1017

NH₂CNH⁺

cyanamide, cn protonated

1018

NH₃CN⁺

cyanamide, amine protonated

1019

CH₂CHNH

vinylazine

²A^"

CS cis

1020

CH₂CHNH

vinylazine

²A^"

CS trans

1021

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

1022

NHCHNH₂

aminomethanimine

¹A

C₁

1023

C₂H₅N

Aziridine

¹A^'

C₁

1024

CH₂CHNH₂

aminoethene

¹A

C₁

1025

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1026

CH₃CHNH

ethanimine

¹A^'

CS NH up

1027

CH₃CHNH

ethanimine

¹A^'

CS NH down

1028

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

1029

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1030

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1031

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1032

CH₃CH₂NH₂

Ethylamine

1033

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1034

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1035

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

1036

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

1037

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1038

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1039

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1040

Li₂S

dilithium sulfide

¹A₁

C_2v

1041

Na₂O

disodium monoxide

¹Σ_g

Linear

1042

Na₂O

disodium monoxide

¹A₁

C_2v

1043

Na₂S

Sodium sulfide

1044

Na₂S

Sodium sulfide

1045

LiO₂

Lithium dioxide

1046

NaO₂

Sodium superoxide

1047

CCO

Dicarbon monoxide

³Σ

C_∞v

1048

CCO

Dicarbon monoxide

¹Π

C_∞v

1049

CNO^-

fulminate

¹Σ

C_∞v

1050

NCO

isocyanato radical

²Π

C_∞v

1051

NCO^-

cyanate

¹Σ

C_∞v

1052

SCN

thiocyanato radical

²Π

C_∞v

1053

SCN^-

thiocyanide anion

¹Σ

C_∞v

1054

BO₂

Boron dioxide

²A^'

D_∞h

1055

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1056

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1057

N₂O

Nitrous oxide

¹Σ

C_∞v

1058

N₂O^-

Nitrous oxide anion

²A^'

C_s

1059

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1060

NNS

Nitrogen sulfide

¹Σ

C_∞v

1061

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1062

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1063

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1064

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1065

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1066

OCS

Carbonyl sulfide

¹Σ

C_∞v

1067

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1068

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1069

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1070

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1071

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1072

TiO₂

Titanium dioxide

¹A₁

C_2v

1073

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1074

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1075

OCSe

Carbonyl selenide

¹Σ

C_∞v

1076

SCSe

Carbon sulfide selenide

1077

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1078

CSe₂

Carbon diselenide

¹A₁

D_∞h

1079

SCTe

Carbon sulfide Telluride

1080

NO₂

Nitrogen dioxide

²A₁

C_2v

1081

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1082

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1083

NSO

sulfinyl amidogen

1084

PO₂

Phosphorus dioxide

²A₁

C_2v

1085

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1086

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1087

SNO

Nitrogen oxide sulfide

1088

AsO₂

Aresenic dioxide

²A₁

C_2v

1089

O₃

Ozone

¹A₁

C_s

1090

O₃^-

Ozone anion

²B₁

C_2v

1091

O₃⁺

Ozone cation

²A₁

C_2v

1092

SO₂

Sulfur dioxide

¹A₁

C_2v

1093

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1094

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1095

SSO

Disulfur monoxide

¹A^'

C_s

1096

S₃

Sulfur trimer

¹A₁

C_2v

1097

S₃

Sulfur trimer

1098

S₃^-

Sulfur trimer anion

²B₁

C_2v

1099

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1100

SeO₂

Selenium dioxide

¹A₁

C_2v

1101

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1102

TeO₂

Tellurium Dioxide

1103

HCCO

ketenyl radical

²Π

C_∞v

1104

HCCO

ketenyl radical

²A^"

C_s

1105

HCNO

fulminic acid

¹Σ

C_∞v

1106

HCNO

fulminic acid

¹A^'

C_s

1107

HNCO

Isocyanic acid

¹A^'

C_s

1108

HOCN

cyanic acid

¹A^'

C_s

1109

HNCS

Isothiocyanic acid

1110

HNCS

Isothiocyanic acid

1111

HSCN

thiocyanic acid

¹A^'

C_s

1112

HCO₂^-

formate anion

¹A₁

C_2v

1113

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1114

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1115

HCOO

formate neutral radical

²A^'

C_s

1116

HOCO

Hydrocarboxyl radical

¹A^'

cis

1117

HOCO

Hydrocarboxyl radical

¹A^'

trans

1118

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1119

HNO₂

Nitrous acid

¹A^'

C_s

1120

HNO₂⁺

nitrous acid cation

²A^'

C_s

1121

O₃H⁺

protonated ozone

¹A^'

C_s

1122

O₃H⁺

protonated ozone

1123

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1124

C₂H₂O

Oxirene

¹A₁

C_2v

1125

CH₂CO

Ketene

¹A₁

C_2v

1126

CH₂CO⁺

Ketene cation

²B₁

C_2v

1127

HCCOH

ethynol

¹A^'

C_s

1128

CH₂CS

Thioketene

1129

Be(OH)₂

Beryllium hydroxide

1130

Be(OH)₂

Beryllium hydroxide

1131

Be(OH)₂

Beryllium hydroxide

1132

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1133

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1134

NH₂NO

Nitrosamide

¹A

C₁

1135

CH₂O₂

Dioxirane

¹A₁

C_2v

1136

H₂COO

Dioxymethyl radical

²A^'

C_s

1137

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1138

HCOOH

Formic acid

¹A^'

C_s

1139

HCOOH

Formic acid

1140

H₂O₃

Hydrogen trioxide

¹A

C₂

1141

HSSSH

trisulfane

¹A

C₂

1142

HSSSH

trisulfane

¹A^'

C_s

1143

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1144

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1145

BH₃CO

Borane carbonyl

¹A₁

C_3v

1146

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1147

CH₂CHO

Vinyloxy radical

²A^"

C_s

1148

CH₂COH⁺

ketene, protonated

1149

CH₃CO

Acetyl radical

²A^'

C_s

1150

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1151

CH₂NOH

formaldoxime

¹A^'

C_s

1152

CH₃NO

nitrosomethane

¹A^'

C_s

1153

CHONH₂

formamide

¹A^'

Planar

1154

CHONH₂

formamide

¹A

Non-Planar

1155

CNOH₃

1,2-oxaziridine

¹A

C₁

1156

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1157

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1158

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1159

CHSNH₂

thioformamide

1160

NHCHSH

Methanimidothioic acid

1161

CH₂OOH

CH2OOH radical

²A

C₁

1162

CH₃OO

methylperoxy radical

²A^"

C_s

1163

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1164

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1165

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1166

C₂H₄O⁺

ethylene oxide cation

1167

CH₂CHOH

ethenol

¹A^'

C_s

1168

CH₃CHO

Acetaldehyde

¹A^'

C_s

1169

CH₃CHO⁺

acetaldehyde cation

1170

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1171

C₂H₄S

Thiirane

¹A₁

C_2v

1172

CH₂CHSH

Ethenethiol

1173

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1174

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1175

NH₂CHOH⁺

Formamide, O-protonated

1176

CH₂(OH)₂

methanediol

¹A

C₂

1177

CH₃OOH

Methyl peroxide

¹A

C₁

1178

CH₃SSH

Hydrogen methyl disulfide

1179

HSCH₂SH

Methanedithiol

1180

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1181

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1182

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1183

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1184

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1185

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1186

CH₃OCH₂

methoxymethyl radical

²A

C₁

1187

NH₂CH₂OH

aminomethanol

1188

CH₃CH₂OH

Ethanol

¹A^'

C_s

1189

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1190

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1191

CH₃CH₂SH

ethanethiol

¹A

C₁

1192

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1193

CH₃SCH₃⁺

dimethyl sulfide cation

1194

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1195

CuF₂

Copper difluoride

²Π_g

D_∞h

1196

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1197

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1198

FCN

Cyanogen fluoride

¹Σ

C_∞v

1199

ClCN

chlorocyanogen

¹Σ

C_∞v

1200

BrCN

Cyanogen bromide

¹Σ

C_∞v

1201

ICN

Cyanogen iodide

¹Σ

C_∞v

1202

FBO

Boron monofluoride monoxide

1203

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1204

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1205

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1206

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1207

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1208

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1209

BeBr₂

Beryllium bromide

1210

CaBr₂

Calcium dibromide

1211

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1212

FCO

Carbonyl fluoride

²A^'

C_s

1213

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1214

ClCO

carbonyl monochloride

²A^'

C_s

1215

BF₂

Boron difluoride radical

²A₁

C_2v

1216

FNO

Nitrosyl fluoride

¹A^'

C_s

1217

ClNO

Nitrosyl chloride

¹A^'

C_s

1218

FNS

Thionitrosyl fluoride

¹A^'

C_s

1219

FSN

Thiazyl fluoride

¹A^'

C_s

1220

OPCl

Phosphorus oxychloride

1221

BrNO

Nitrosyl bromide

¹A^'

C_s

1222

INO

Nitrosyl iodide

¹A^'

C_s

1223

CF₂

Difluoromethylene

¹A₁

D_∞h

1224

CF₂

Difluoromethylene

³B₁

C_2v

1225

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1226

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1227

CFCl

chlorofluoromethylene

¹A^'

C_s

1228

SiF₂

Silicon difluoride

¹A₁

C_2v

1229

SiF₂

Silicon difluoride

³B₁

C_2v

1230

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1231

CCl₂

dichloromethylene

¹A₁

C_2v

1232

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1233

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1234

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1235

GeF₂

Germanium difluoride

¹A₁

C_2v

1236

GeCl₂

Germanium dichloride

¹A₁

C_2v

1237

CBr₂

dibromomethylene

¹A₁

C_2v

1238

CBr₂

dibromomethylene

³B₁

C_2v

1239

FOO⁺

Fluorine dioxide cation

1240

ClOO

chloroperoxy radical

²A^"

C_s

1241

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1242

OClO

Chlorine dioxide

²B₁

D_∞h

1243

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1244

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1245

ClSO

Sulfur chloride oxide

²A^"

C_s

1246

ClS₂

Sulfur chloride

²A^"

C_s

1247

BrOO

Bromine dioxide

1248

OBrO

Bromine dioxide radical

²B₁

C_2v

1249

NF₂

Difluoroamino radical

²B₁

C_2v

1250

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1251

PF₂

Phosphorus difluoride

1252

PF₂⁺

Phosphorus difluoride cation

1253

FClO

chlorosyl fluoride

¹A^'

C_s

1254

F₂O

Difluorine monoxide

¹A₁

C_2v

1255

ClOF

Chlorine hypofluorite

¹A^'

C_s

1256

SF₂

sulfur difluoride

¹A₁

C_2v

1257

SF₂^-

sulfur difluoride anion

²A^'

C_s

1258

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1259

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1260

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1261

SCl₂

Sulfur dichloride

¹A₁

C_2v

1262

SeF₂

Selenium difluoride

1263

BrOCl

Bromine hypochlorite

¹A^'

C_s

1264

SeCl₂

Selenium Dichloride

1265

SBr₂

Sulfur dibromide

1266

SeBr₂

Selenium dibromide

1267

BrOBr

Bromine oxide

¹A₁

C_2v

1268

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1269

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1270

Br₃^-

tribromide anion

1271

I₃^-

triiodide

1272

SFCl

Sulfur chloride fluoride

1273

HCCF

Fluoroacetylene

¹Σ

C_∞v

1274

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1275

HCCCl

Chloroacetylene

¹Σ

C_∞v

1276

HCCBr

bromoacetylene

¹Σ

C_∞v

1277

HFCO

formyl fluoride

¹A^'

C_s

1278

HFCO⁺

formyl fluoride cation

²A^'

C_s

1279

COHCl

Formyl chloride

¹A^'

C_s

1280

COHBr

Formyl bromide

¹A^'

C_s

1281

BHF₂

Difluoroborane

¹A₁

C_2v

1282

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1283

CHCl₂

dichloromethyl radical

²B₁

C_2v

1284

CHCl₂

dichloromethyl radical

²A^'

C_s

1285

CHF₂

difluoromethyl radical

²A

C_s

1286

CHF₂⁺

difluoromethyl cation

1287

CHFCl

Chlorofluoromethyl radical

1288

CHFCl⁺

Chlorofluoromethyl cation

1289

CHCl₂⁺

dichloromethyl cation

1290

CHBr₂

dibromomethyl radical

1291

HOClO

Chlorous acid

¹A

C₁

1292

HOClO

Chlorous acid

¹A^'

C_s

1293

NHF₂

difluoramine

1294

NHCl₂

dichloroamine

1295

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1296

CH₂FCl

fluorochloromethane

¹A^'

C_s

1297

SiH₂F₂

difluorosilane

1298

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1299

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1300

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1301

CH₂FI

fluoroiodomethane

1302

CH₂Br₂

dibromomethane

¹A₁

C_2v

1303

CH₂ClI

chloroiodomethane

1304

CH₂BrI

bromoiodomethane

1305

CH₂I₂

Diiodomethane

1306

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1307

CH₃MgBr

Methyl Magnesium Bromide

1308

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1309

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1310

C₂H₃Br

vinyl bromide

¹A^'

C_s

1311

C₂H₃I

Vinyl iodide

1312

CH₂FOH

fluoromethanol

1313

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1314

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1315

CHClCH₃

1-chloroethyl radical

²A

C₁

1316

C₂H₅F

fluoroethane

¹A^'

C_s

1317

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1318

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1319

C₂H₅I

Ethyl iodide

1320

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1321

XeF₂

Xenon difluoride

1322

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1323

C₄

Carbon tetramer

³Σ_g

D_∞h

1324

C₄

Carbon tetramer

1325

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1326

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1327

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1328

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1329

C₄H₄

cyclobutadiene

¹A_g

D_2h

1330

C₄H₄

Tetrahedrane

1331

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1332

C₄H₆

1-Methylcyclopropene

¹A

C₁

1333

C₄H₆

Cyclobutene

¹A₁

C_2v

1334

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1335

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1336

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1337

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1338

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1339

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1340

C₄H₈

methylcyclopropane

¹A^'

C_s

1341

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1342

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1343

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1344

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1345

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1346

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1347

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1348

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1349

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1350

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1351

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1352

Li₃N

trilithium nitride

¹A^'

D_3h

1353

Li₃N

trilithium nitride

¹A₁

C_3v

1354

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1355

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1356

P₄

Phosphorus tetramer

¹A₁

T_d

1357

As₄

Arsenic tetramer

¹A₁

T_d

1358

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1359

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1360

H₂CNCN

cyanamide, methylene

1361

HNCCNH

Ethenediimine

1362

C₃H₃N

acrylonitrile

¹A^'

C_s

1363

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1364

CH₃N₃

methyl azide

¹A^'

C_s

1365

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1366

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1367

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1368

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1369

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1370

CH₅N₃

Guanidine

¹A

C₁

1371

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1372

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1373

H₂NCHCHNH₂

diaminoethylene

1374

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1375

CH₆N₃⁺

guanidinium

¹A₁

D₃

1376

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1377

CH₇N₃

triaminomethane

1378

C₄H₈

cyclobutane

¹A₁

D_2d

1379

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1380

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1381

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1382

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1383

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1384

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1385

N(SiH₃)₃

trisilylamine

1386

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1387

(CH₃)₃NH⁺

protonated trimethyl amine

1388

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1389

Na₂O₂

disodium dioxide

1390

K₂O₂

dipotassium dioxide

1391

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1392

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1393

ONNO

NO dimer

¹A_g

trans C2H

1394

ONNO

NO dimer

¹A₁

cis C2V

1395

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1396

CO₃^--

carbonate

¹A₁^'

D_3h

1397

CS₃^--

Carbonotrithioate

1398

NO₃

Nitrogen trioxide

²B₂

one long, two short

1399

NO₃^-

nitrate anion

¹A₁^'

D_3h

1400

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1401

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1402

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1403

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1404

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1405

SO₃^--

Sulfate dianion

1406

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1407

SeO₃

selenium trioxide

¹A₁^'

D_3h

1408

S₄

Sulfur tetramer

1409

S₄

Sulfur tetramer

1410

S₄

Sulfur tetramer

1411

TeO₃

Tellurium trioxide

1412

HCO₃^-

bicarbonate anion

1413

HNO₃

Nitric acid

¹A^'

C_s

1414

HSO₃

Hydroxysulfonyl radical

²A

C₁

1415

NH₂NO₂

nitramide

¹A^'

C_s

1416

C₃H₂O

Propadienal

1417

C₃H₂O

Propadienal

1418

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1419

H₂CO₃

Carbonic acid

¹A₁

C_2v

1420

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1421

H₂SO₃

Sulfurous acid

¹A^'

C_s

1422

CH₃NCO

methylisocyante

1423

HOCH₂CN

cyanomethanol

1424

CH₃COO^-

acetate anion

¹A^'

eclipsed

1425

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1426

CH₃ONO

Methyl nitrite

¹A^'

C₁

1427

NH₂COOH

Carbamic acid

¹A^'

C_s

1428

NH₂COOH

Carbamic acid

¹A

C₁

1429

H₃BO₃

Boric acid

¹A^'

C_3h

1430

H₃AlO₃

Aluminum hydroxide

1431

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1432

C₃H₄O

allenol

¹A^'

C_s

1433

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1434

CH₂CHCHO

Acrolein

¹A^'

C_s

1435

CH₂CHCHO

Acrolein

1436

NH₂CONH₂

Urea

¹A

C₂

1437

NH₂CONH₂

Urea

¹A^'

C_s

1438

NH₂CONH₂

Urea

¹A₁

C_2v

1439

NH₂CSNH₂

Thiourea

¹A

C₂

1440

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1441

CH₃COOH

Acetic acid

¹A^'

C_s

1442

CH₃OCHO

methyl formate

¹A^'

C_s

1443

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1444

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1445

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1446

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1447

CH₂C(OH)NH₂

1-amino vinyl alchohol

1448

CH₃C(OH)=NH

Ethaninidic acid

1449

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1450

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1451

CH₃CONH₂

Acetamide

¹A^'

C₁

1452

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1453

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1454

CH₃CSNH₂

Ethanethioamide

1455

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1456

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1457

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1458

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1459

C₃H₅OH

Cyclopropanol

¹A

C₁

1460

C₃H₆O

2-Propen-1-ol

¹A

C₁

1461

C₃H₆O

Acetone enol

¹A^'

C_s

1462

C₃H₆O

Oxetane

¹A₁

C_2v

1463

C₃H₆O

Oxetane

¹A^'

C_s

1464

C₃H₆O

Propylene oxide

¹A

C₁

1465

CH₃CH₂CHO

Propanal

¹A^'

C_s

1466

CH₃COCH₃

Acetone

¹A₁

C_2v

1467

CH₃COCH₃^-

acetone anion

²A^'

C_s

1468

C₃H₆S

Thietane

¹A^'

C_s

1469

C₃H₆S

Thiirane, methyl-

¹A

C₁

1470

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1471

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1472

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1473

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1474

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1475

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1476

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1477

C₃H₇OH

1-Propanol

¹A^'

C_s

1478

C₃H₇OH

1-Propanol

1479

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1480

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1481

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1482

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1483

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1484

Li₂F₂

Lithium fluoride dimer

1485

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1486

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1487

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1488

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1489

FNO₂

Nitryl fluoride

¹A₁

C_2v

1490

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1491

ClNO₂

Nitryl chloride

¹A₁

C_2v

1492

ClONO

chlorine nitrite

¹A^'

CS cis

1493

BrONO

Bromine nitrite

¹A^'

CS trans

1494

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1495

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1496

CF₂O

Carbonic difluoride

¹A₁

C_2v

1497

CF₂O⁺

Carbonic difluoride cation

1498

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1499

CCl₂O

Phosgene

¹A₁

C_2v

1500

Cl₂CS

Thiophosgene

¹A₁

C_2v

1501

COBr₂

Carbonic dibromide

¹A₁

C_2v

1502

BF₃

Borane, trifluoro-

¹A^'

D_3h

1503

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1504

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1505

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1506

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1507

BF₃⁺

boron trifluoride cation

1508

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1509

BClF₂

Chlorodifluoroborane

1510

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1511

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1512

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1513

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1514

BCl₃⁺

Boron Trichloride cation

1515

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1516

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1517

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1518

BBr₃

Boron tribromide

¹A₁^'

D_3h

1519

ClO₃^-

chlorate anion

¹A₁

C_3v

1520

CF₃

Trifluoromethyl radical

²A₁

C_3v

1521

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1522

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1523

CF₂Cl

difluorochloromethyl radical

1524

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1525

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1526

CFCl₂

dichlorofluoromethyl radical

1527

CCl₃

Trichloromethyl radical

²A₁

C₃

1528

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1529

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1530

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1531

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1532

CBr₃

tribromomethyl radical

1533

FOOF

Perfluoroperoxide

¹A

C₂

1534

ClO₂F

Chloryl fluoride

¹A^'

C_s

1535

F₂SO

Thionyl Fluoride

¹A^'

C_s

1536

ClOOCl

Dichlorine dioxide

¹A

C₂

1537

FSSF

Difluorodisulfane

¹A

C₂

1538

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1539

SOCl₂

thionyl chloride

¹A^'

C_s

1540

SSCl₂

Thiothionyl chloride

1541

SeOCl₂

selenium oxychloride

¹A^'

C_s

1542

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1543

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1544

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1545

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1546

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1547

NCl₃

nitrogen trichloride

¹A₁

C_3v

1548

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1549

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1550

SbF₃

Antimony Trifluoride

1551

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1552

SbCl₃

Antimony Trichloride

1553

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1554

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1555

NI₃

Nitrogen triiodide

1556

PI₃

Phosphorus triiodide

1557

ClSSCl

Disulfur dichloride

¹A

C₂

1558

SF₃

Sulfur trifluoride

²A^'

C_s

1559

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1560

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1561

BrF₃

Bromine trifluoride

¹A₁

C_2v

1562

IF₃

iodone trifluoride

1563

HClO₃

Chloric Acid

¹A^'

C_s

1564

HClO₃

Chloric Acid

¹A

C₁

1565

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1566

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1567

SiHF₃

trifluorosilane

1568

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1569

CDCl₃

trichloromethane-d

¹A₁

C_3v

1570

CHCl₃

Chloroform

¹A₁

C_3v

1571

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1572

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1573

CHFClBr

fluorochlorobromomethane

¹A

C₁

1574

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1575

CHF₂I

difluoroiodomethane

1576

CHBr₂F

dibromofluoromethane

1577

CHFClI

fluorochloroiodomethane

1578

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1579

CHBr₃

bromoform

¹A₁

C_3v

1580

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1581

AsF₃H⁺

Arsenic trifluoride, protonated

1582

C₂H₂F₂

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

¹A_g

C_2h

1583

C₂H₂F₂

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

¹A₁

C_2v

1584

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1585

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1586

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1587

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1588

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1589

CHClCHCl

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

¹A_g

C_2h

1590

CHClCHCl

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

¹A₁

C_2v

1591

CHBrCHBr

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

1592

CHBrCHBr

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

1593

CH₃COF

Acetyl fluoride

¹A^'

NULL

1594

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1595

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1596

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1597

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1598

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1599

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1600

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1601

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1602

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1603

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1604

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1605

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1606

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1607

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1608

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1609

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1610

CH₂CHCH₂F

Allyl Fluoride

1611

CH₂CHCH₂F

Allyl Fluoride

1612

CH₃CHCHF

trans-1-Fluoro-1-propene

1613

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1614

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1615

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1616

CH₂FCH₂OH

2-fluoroethanol

1617

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1618

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1619

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1620

CH₂FCH₂CH₃

1-Fluoropropane

1621

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1622

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1623

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1624

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1625

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1626

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1627

B₅H₉

pentaborane9

1628

C₅H₄

pentatetraene

1629

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1630

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1631

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1632

C₅H₆

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

¹A^'

C_s

1633

C₅H₆

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

¹A^'

C_s

1634

C₅H₆

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

¹A^'

C_s

1635

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1636

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1637

C₅H₆

Propellane

¹A₁

D_3h

1638

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1639

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1640

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1641

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1642

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1643

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1644

C₅H₈

1,4-Pentadiene

¹A

C₂

1645

C₅H₈

1-pentyne

¹A^'

C_s

1646

C₅H₈

2,3-Pentadiene

¹A

C₁

1647

C₅H₈

Bicyclo[1.1.1]pentane

1648

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1649

C₅H₈

Cyclopentene

¹A^'

C_s

1650

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1651

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1652

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1653

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1654

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1655

C₅H₁₀

Cyclopentane

¹A

C₁

1656

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1657

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1658

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1659

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1660

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1661

C₅H₁₂

Pentane

¹A₁

C_2v

1662

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1663

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1664

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1665

C₃H₂N₂

Malononitrile

¹A₁

C_s

1666

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1667

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1668

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1669

C₄H₄N

pyrrolide radical

²A₂

C_2v

1670

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1671

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1672

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1673

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1674

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1675

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1676

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1677

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1678

C₄H₅N

Pyrrole

¹A₁

C_2v

1679

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1680

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1681

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1682

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1683

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1684

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1685

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1686

C₅H₈

Spiropentane

¹A₁

D_2d

1687

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1688

C₄H₉N

Pyrrolidine

¹A^'

C_s

1689

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1690

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1691

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1692

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1693

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1694

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1695

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1696

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1697

B₂O₃

diboron trioxide

1698

B₂O₃

diboron trioxide

1699

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1700

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1701

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1702

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1703

PO₄^---

phosphate

¹A₁

T_d

1704

SO₄^--

sulfate

¹A₁

T_d

1705

HOONO₂

peroxy nitric acid

¹A

C₁

1706

HSO₄^-

bisulfate anion

¹A^'

C_s

1707

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1708

CHOCOOH

oxo acetic acid

¹A^'

C_s

1709

CHOOCHO

diformyl ether

1710

H₂SO₄

Sulfuric acid

¹A

C₁

1711

H₂SeO₄

Selenic acid

¹A

C₂

1712

C₃H₃NO

Isoxazole

¹A^'

C_s

1713

C₃H₃NO

Oxazole

¹A^'

C_s

1714

C₃H₃NS

Thiazole

1715

H₃PO₄

Phosphoric Acid

¹A

C₃

1716

C₄H₄O

Furan

¹A₁

C₂

1717

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1718

C₄H₄S

Thiophene

¹A₁

C_2v

1719

C₄H₄Se

selenophene

1720

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1721

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1722

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1723

C₃H₄O₂

propanedial

¹A

C₁

1724

C₃H₄O₂

propenalol

¹A^'

C_s

1725

HOCHCCHOH

allenediol

¹A

C₂

1726

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1727

C₂H₄O₃

trioxolane124

¹A

C₂

1728

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1729

CH₂CHCONH₂

Acrylamide

¹A

C_s

1730

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1731

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1732

H₂NCH₂COOH

Glycine

¹A^'

C_s

1733

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1734

C₄H₆O

cis-2-butenal

¹A

C_s

1735

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1736

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1737

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1738

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1739

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1740

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1741

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1742

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1743

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1744

CH₂CHSCHCH₂

Divinyl sulfide

1745

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1746

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1747

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1748

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1749

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1750

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1751

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1752

C₃H₇NO

dimethylformamide

¹A^'

C_s

1753

C₃H₇NO

Propanamide

¹A^'

C₁

1754

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1755

C₄H₈O

Cyclobutanol

¹A^'

C₁

1756

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1757

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1758

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1759

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1760

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1761

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1762

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1763

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1764

C₃H₈O₂

Propylene glycol

¹A

C₁

1765

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1766

C₄H₁₀O

1-Butanol

¹A^'

C_s

1767

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1768

C₄H₁₀O

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

¹A

C₁

1769

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1770

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1771

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1772

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1773

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1774

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1775

C₄H₉SH

1-Butanethiol

1776

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1777

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1778

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1779

FNO₃

Fluorine nitrate

¹A^'

C_s

1780

ClONO₂

Chlorine nitrate

¹A^'

C_s

1781

BrONO₂

Bromine nitrate

¹A^'

C_s

1782

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1783

ClO₄^-

perchlorate anion

¹A₁

T_d

1784

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1785

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1786

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1787

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1788

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1789

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1790

CF₄

Carbon tetrafluoride

¹A₁

T_d

1791

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1792

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1793

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1794

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1795

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1796

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1797

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1798

CCl₄

Carbon tetrachloride

¹A₁

T_d

1799

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1800

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1801

CBrCl₂F

bromodichlorofluoromethane

1802

CF₃I

trifluoroiodomethane

¹A₁

C_3v

1803

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1804

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1805

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1806

CBr₂ClF

dibromochlorofluoromethane

1807

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1808

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1809

CFClBrI

fluorochlorobromoiodomethane

1810

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1811

CF₂I₂

difluorodiiodomethane

1812

CBr₄

Carbon tetrabromide

¹A₁

T_d

1813

CCl₂I₂

dichlorodiiodomethane

1814

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1815

CI₄

tetraiodomethane

1816

SiI₄

silicon tetraiodide

1817

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1818

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1819

SeF₄

Selenium tetrafluoride

1820

SCl₄

Sulfur tetrachloride

1821

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1822

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1823

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1824

HClO₄

perchloric acid

¹A

C_s

1825

HSO₃F

Fluorosulfonic acid

¹A

C₁

1826

CF₃OH

trifluoromethanol

¹A^'

C_s

1827

CH₂ClCCCl

1,3-dichloropropyne

1828

CHCl₂CCH

3,3-dichloropropyne

1829

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1830

CHCl₂CHO

dichloroacetaldehyde

1831

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1832

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1833

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1834

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1835

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1836

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1837

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1838

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1839

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1840

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1841

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1842

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1843

CH₂FCH₂CH₂F

1,3-difluoropropane

1844

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1845

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1846

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1847

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1848

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1849

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1850

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1851

CH₃CClCHCH₃

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

¹A^'

C_s

1852

CH₃CClCHCH₃

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

¹A^'

C_s

1853

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1854

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1855

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1856

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1857

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1858

XeF₄

Xenon tetrafluoride

1859

C₂H₂N₂O

Furazan

1860

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1861

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1862

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1863

C₆H₄

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

¹A_g

C_s

1864

C₆H₄

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

¹A₁

C_2v

1865

C₆H₄

Benzyne

¹A₁

C_2v

1866

C₆H₅

phenyl

²A₁

C_2v

1867

C₆H₅^-

phenyl anion

¹A₁

C_2v

1868

C₆H₆

Prismane

1869

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1870

C₆H₆

Benzene

¹A_1g

D_6h

1871

C₆H₆

Benzvalene

¹A₁

C_2v

1872

C₆H₆

Dewar Benzene

1873

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1874

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1875

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1876

C₆H₈

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

¹A_g

C_s

1877

C₆H₈

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

¹A^'

C_2h

1878

C₆H₈

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

¹A₁

C_2v

1879

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1880

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1881

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1882

C₆H₈

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

¹A_g

D_2h

1883

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1884

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1885

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1886

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1887

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1888

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1889

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1890

C₆H₁₀

1-Hexyne

¹A^'

C_s

1891

C₆H₁₀

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

¹A_g

C_2h

1892

C₆H₁₀

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

¹A^'

C_s

1893

C₆H₁₀

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

¹A^'

C_s

1894

C₆H₁₀

2-Hexyne

¹A^'

C₁

1895

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1896

C₆H₁₀

cyclohexene

¹A

C₂

1897

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1898

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1899

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1900

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1901

C₆H₁₂

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

¹A^'

C_s

1902

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1903

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1904

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1905

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1906

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1907

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1908

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1909

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1910

C₆H₁₂

Cyclohexane

¹A

twist boat

1911

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1912

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1913

C₆H₁₂

hex-1-ene

¹A^'

C_s

1914

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1915

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1916

C₆H₁₄

Hexane

¹A_g

C_2h

1917

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1918

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1919

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1920

N₃P₃

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

1921

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1922

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1923

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1924

CH₃N₅

5-Aminotetrazole

¹A

C₁

1925

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1926

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1927

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1928

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1929

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1930

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1931

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1932

C₅H₅N

Pyridine

¹A₁

C_2v

1933

B₃N₃H₆

borazine

¹A₁^'

D_3h

1934

C₆H₆

Fulvene

¹A₁

C_2v

1935

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1936

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1937

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1938

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1939

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1940

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1941

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1942

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1943

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1944

C₅H₉N

Pentanenitrile

¹A^'

C_s

1945

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1946

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1947

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1948

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1949

C₅H₁₁N

Piperidine

¹A^'

NH axial

1950

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1951

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1952

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1953

C₂O₄^--

oxalate anion

¹A₁

D_2d

1954

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1955

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1956

C₃H₂O₃

vinylene carbonate

1957

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1958

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1959

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1960

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1961

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1962

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1963

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1964

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1965

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1966

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1967

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1968

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1969

C₄H₅NS

4-Methylthiazole

¹A

C₁

1970

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1971

C₅H₆O

2H-Pyran

1972

C₅H₆O

2-methylfuran

¹A^'

C_s

1973

C₅H₆O

3-Methylfuran

¹A^'

C_s

1974

C₅H₆O

Pentadienal

1975

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1976

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1977

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1978

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1979

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1980

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1981

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1982

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1983

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1984

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1985

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1986

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1987

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1988

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1989

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1990

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1991

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1992

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1993

C₄H₇NO

Methacrylamide

¹A

C₁

1994

C₄H₇NO

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

¹A^'

C₁

1995

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1996

C₃H₇ONO

Propyl nitrite

¹A

C₁

1997

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1998

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1999

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

2000

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

2001

NH₂COOC₂H₅

Urethane

¹A

C₁

2002

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

2003

C₅H₈O

Cyclopentanone

¹A

C₂

2004

C₅H₈O

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

¹A

C₁

2005

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

2006

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

2007

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

2008

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

2009

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

2010

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

2011

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

2012

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

2013

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

2014

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

2015

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

2016

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

2017

C₄H₉NO

Butanamide

¹A

C₁

2018

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

2019

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

2020

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

2021

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

2022

C₅H₁₀O

2-Pentanone

¹A

C₁

2023

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

2024

C₅H₁₀O

Cyclopentanol

¹A

C₁

2025

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2026

C₅H₁₀O

Pentanal

¹A^'

C₁

2027

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2028

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2029

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2030

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2031

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2032

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2033

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2034

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2035

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2036

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2037

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2038

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2039

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2040

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2041

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2042

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2043

C₅H₁₂O

2-Pentanol

¹A

C₁

2044

C₅H₁₂O

3-Pentanol

¹A

C₁

2045

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2046

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2047

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2048

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2049

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2050

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2051

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2052

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2053

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2054

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2055

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2056

C₅H₁₂S

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

¹A^'

C₁

2057

C₄F₂

difluorobutadiyne

2058

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2059

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2060

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2061

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2062

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2063

C₂ClF₃

Ethene, chlorotrifluoro-

2064

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

2065

CFClCClF

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

¹A_G

C_2h

2066

CFClCFCl

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

¹A₁

C_2v

2067

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2068

C₂Br₄

tetrabromoethene

2069

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2070

SiF₅^-

silicon pentafluoride anion

2071

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

2072

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2073

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2074

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2075

SF₅

Sulfur pentafluoride

²A₁

C_4v

2076

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

2077

BrF₅

bromine pentafluoride

¹A₁

C_4v

2078

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2079

IF₅

pentafluoroiodine

2080

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2081

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2082

CHFClCHClF

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

¹A_G

C_i

2083

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2084

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2085

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2086

CHFClCHFCl

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

¹A

C₂

2087

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2088

CHCl₂CHCl₂

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

2089

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2090

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

2091

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2092

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

2093

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

2094

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2095

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2096

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2097

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2098

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2099

C₄H₈Cl₂

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

¹A_g

C_i

2100

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2101

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2102

C₄H₈O₂

Butanoic acid

¹A

C₁

2103

C₆H₅CH₂

benzyl radical

²B₁

C_s

2104

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2105

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2106

C₆H₅CH₃

toluene

¹A^'

C_s

2107

C₇H₈

Norbornadiene

¹A₁

C_2v

2108

C₇H₁₂

Norbornane

¹A₁

C_2v

2109

C₇H₁₄

cycloheptane

¹A

C₂

2110

C₇H₁₆

2-methylhexane

¹A

C₁

2111

C₇H₁₆

3-methylhexane

¹A

C₁

2112

C₇H₁₆

heptane

¹A₁

C_2v

2113

CH(CN)₃

tricyanomethane

2114

HN=C=C(CN)₂

Dicyanoketenimine

2115

C₆H₅NH₂

aniline

¹A^'

C_s

2116

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2117

C₆H₁₃N

cyclohexanamine

¹A

C₁

2118

C₆H₁₅N

triethylamine

¹A

C₃

2119

N₂O₅

Dinitrogen pentoxide

C₂

2120

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2121

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2122

C₅H₄O₂

furfural

¹A^'

OCCO cis

2123

C₅H₄O₂

furfural

¹A^'

OCCO trans

2124

C₆H₅OH

phenol

¹A^'

C_s

2125

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2126

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2127

C₅H₈O₂

Acetylacetone

¹A

C₂

2128

C₇H₁₀

Norbornene

2129

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2130

C₆H₁₂O

Oxepane

2131

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2132

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2133

F₂CCCF₂

tetrafluoroallene

2134

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

2135

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2136

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

2137

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2138

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2139

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2140

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2141

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2142

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2143

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2144

C₆H₅Br

bromobenzene

¹A₁

C_2v

2145

C₈H₆

Calicene

¹A₁

C_2v

2146

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2147

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2148

C₈H₆

Pentalene

¹A_g

C_2h

2149

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2150

C₈H₈

cubane

¹A_1G

O_h

2151

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2152

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2153

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2154

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2155

C₈H₁₆

cyclooctane

¹A₁

D_4d

2156

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2157

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2158

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2159

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2160

S₄N₄

Tetrasulfur tetranitride

2161

S₈

Octasulfur

¹A₁

D_4d

2162

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2163

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2164

C₆H₅OCH₃

Anisole

¹A^'

C_s

2165

C₅H₉NO₂

Proline

¹A

C₁

2166

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2167

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2168

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2169

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2170

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2171

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2172

CF₂ClCF₂Cl

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

¹A_g

C_2h

2173

CF₂ClCFCl₂

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

¹A

C₁

2174

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2175

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2176

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2177

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2178

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

2179

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2180

C₆H₄Cl₂

1,4-dichlorobenzene

2181

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2182

C₉H₈

Indene

¹A^'

C_s

2183

C₉H₈

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

¹A₁

D_2d

2184

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2185

C₉H₂₀

Nonane

¹A₁

C_2v

2186

C(CN)₄

tetracyanomethane

¹A₁

T_d

2187

C₅H₄N₄

purine

¹A

C_s

2188

C₈H₇N

Indole

¹A^'

C_s

2189

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2190

C₆H₅COOH

benzoic acid

¹A^'

C_s

2191

CH₃COC₆H₅

acetophenone

¹A

C₁

2192

C₃Cl₃N₃

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

¹A₁^'

D_3h

2193

C₃F₆

hexafluoropropene

2194

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2195

C₈H₁₈O

1-Octanol

2196

C₁₀H₈

Azulene

¹A₁

C_2v

2197

C₁₀H₈

naphthalene

¹A_g

D_2h

2198

C₁₀H₁₀

bullvalene

2199

C₁₀H₁₆

adamantane

¹A₁

T_d

2200

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2201

C₁₀H₂₂

Decane

¹A_G

C_2h

2202

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2203

C₄F₆

perfluorobutadiene

¹A

C₂

2204

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2205

C₃F₈

perfluoropropane

¹A₁

C_2v

2206

Fe(CO)₅

Iron pentacarbonyl

¹A₁

C_4v

2207

Fe(CO)₅

Iron pentacarbonyl

¹A₁^'

D_3h

2208

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2209

C₁₂H₈

biphenylene

¹A_g

D_2h

2210

C₁₂H₁₀

biphenyl

¹A

D₂

2211

C₁₂H₁₀

Heptalene

¹A

C₂

2212

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2213

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2214

S₂F₁₀

disulphur decafluoride

2215

C₁₃H₁₀

Fluorene

2216

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2217

C₁₄H₁₀

Anthracene

2218

C₁₄H₁₄

Bibenzyl

¹A

C₂

2219

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2220

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2221

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2222

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2223

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2224

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	He	Helium atom	he
4	He^-	Helium atom anion	he-
5	He⁺	Helium atom cation	he+
6	HeH	Helium hydride	heh
7	He₂⁺	helium diatomic cation	he2+
8	Na⁺	Sodium atom cation	na+
9	K⁺	Potassium atom cation	k+
10	Ca^-	Calcium atom anion	ca-
11	Zn^-	Zinc atom anion	zn-
12	Zn⁺	Zinc atom cation	zn+
13	Ti^-	Titanium atom anion	ti-
14	Ti⁺	Titanium atom cation	ti+
15	Cr	Chromium atom	cr
16	Mn	Manganese atom	mn
17	HI⁺	Hydrogen iodide cation	hi+
18	Fe	Iron atom	fe
19	Co	Cobalt atom	cobalt
20	Ni	Nickel atom	ni
21	SiN	Silicon nitride	sin
22	TiN	Titanium mononitride	tin
23	SbN	Antimony nitride	sbn
24	CH₃S	thiomethoxy	ch3s
25	H₂ONH₃	Water Ammonia Dimer	h2onh3
26	KI	Potassium Iodide	ki
27	ZnF^-	Zinc monofluoride anion	znf-
28	ZnF⁺	Zinc monofluoride cation	znf+
29	SbF	Antimony monofluoride	sbf
30	SbCl	Antimony monochloride	sbcl
31	ClF^-	clorine monofluoride anion	clf-
32	FHF	Hydrogen difluoride	fhf
33	H₂F₂	Hydrogen fluoride dimer	h2f2
34	CuCN	Copper cyanide	cucn
35	HCNN	diazomethyl radical	hcnn
36	NH₂BHNH₂	diaminoborane	nh2bhnh2
37	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
38	CS₂H⁺	Carbon disulfide, protonated	cs2h+
39	HNNO	nitrosoazane	hnno
40	CH₃CO^-	Acetyl anion	ch3co-
41	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
42	H₂OH₂CO	water formaldehyde dimer	h2oh2co
43	CH₃OHH₂O	methanol water dimer	ch3ohh2o
44	H₂OCH₃OH	water methanol dimer	h2och3oh
45	FOO	Dioxygen monofluoride radical	foo
46	CH₂CHF⁺	fluoroethene cation	ch2chf+
47	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
48	B(CH₃)₃	trimethylborane	bme3
49	SiH(CH₃)₃	trimethylsilane	trimsi
50	C₃H₇N	Azetidine	azet
51	Li₂O₂	dilithium dioxide	li2o2
52	C₂H₂CO	cyclopropenone	c2h2co
53	HCCCHO	2-propynal	hcccho
54	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
55	H₂CS₃	thiocarbonic acid	h2cs3
56	C₂H₃NO	Nitrosoethylene	c2h3no
57	C₃H₄O	2-Propyn-1-ol	c107197
58	C₃H₄O	Methylketene	c6004440
59	NH₂CONH₂⁺	Urea cation	urea+
60	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
61	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
62	HCOOHH₂O	Formic acid water dimer	hcoohh2o
63	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
64	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
65	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
66	Na₂F₂	Sodium Fluoride Dimer	na2f2
67	AlBr₃	Aluminum Bromide	albr3
68	ClO₃	Chlorine trioxide	clo3
69	BrO₃^-	Bromate anion	bro3-
70	AsBr₃	Arsenic tribromide	asbr3
71	CHCl₂I	dichloroiodomethane	chcl2i
72	CHI₃	Iodoform	chi3
73	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
74	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
75	CH₂CFCH₃	2-fluoropropene	2fpro
76	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
77	C₅H₇	1,3-pentadienyl radical	pdyl
78	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
79	C₂H₃N₃	1H-1,2,4-Triazole	c288880
80	C₄H₅N	2H-pyrrole	pyrrole2
81	C₄H₅N	3H-pyrrole	pyrrole3
82	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
83	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
84	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
85	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
86	C₄H₄O⁺	Furan cation	furan+
87	C₄H₈O	Furan, tetrahydro-	thf
88	C₄H₁₀O⁺	1-Butanol cation	butanol1+
89	ClFO₃	Perchloryl fluoride	clfo3
90	CCl₄⁺	Carbon tetrachloride cation	ccl4+
91	CCl₃I	trichloroiodomethane	ccl3i
92	CBr₃I	tribromoiododmethane	cbr3i
93	GeBr₄	Germanium tetrabromide	gebr4
94	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
95	CHClCCHCl	1,3-dichloroallene	chclcchcl
96	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
97	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
98	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
99	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
100	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
101	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
102	C₄H₉F	1-fluorobutane	butaf1
103	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
104	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
105	C₆H₆⁺	Benzene cation	c6h6+
106	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
107	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
108	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
109	C₆H₁₂	3-methylenepentane	c760214
110	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
111	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
112	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
113	C₅H₅N	E-2,4-pentadienenitrile	bdcn
114	Li₂CO₃	Lithium Carbonate	li2co3
115	C₄H₄O₂	2(5H)-Furanone	furanone
116	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
117	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
118	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
119	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
120	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
121	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
122	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
123	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
124	C₂FCl₃	fluorotrichloroethene	c2fcl3
125	SbCl₅	Antimony pentachloride	sbcl5
126	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
127	C₇H₈	cycloheptatriene	cht
128	C₇H₈	Quadricyclane	qucy
129	C₆H₇N	2-Methylpyridine	mp
130	C₅H₅NO	2(1H)-Pyridinone	c72762006
131	C₅H₅NO	2(3H)-Pyridinone	c9000048
132	C₅H₅NO	2(5H)-Pyridinone	c9000037
133	C₅H₅NO	2-Pyridinol	c109104
134	C₅H₅NO	3(2H)-Pyridinone	c9000004
135	C₅H₅NO	3(4H)-Pyridinone	c9000026
136	C₅H₅NO	3(6H)-Pyridinone	c9000015
137	C₅H₅NO	3-Pyridinol	c109002
138	C₅H₅NO	4(1H)-Pryidinone	c9000060
139	C₅H₅NO	4(3H)-Pryidinone	c9000059
140	C₅H₅NO	4-Pyridinol	c626642
141	C₆H₆O	2,4-Cyclohexadienone	c24599573
142	C₆H₅SH	Benzenethiol	phsh
143	C₄H₈O₂S	Sulfolane	sulfolane
144	CH(C₂H₃)₃	trivinyl methane	tvm
145	C₆H₁₂O	hexanal	c6h12o
146	CF₃COCl	trifluoroacetyl chloride	cf3cocl
147	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
148	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
149	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
150	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
151	CH₃C₆H₄CH₃	meta-xylene	mxylene
152	CH₃C₆H₄CH₃	paraxylene	pxylene
153	C₈H₁₈	Octane	c8h18
154	C₄O₄^--	squarate dianion	c4o4--
155	C₄H₄N₂O₂	Uracil	uracil
156	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
157	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
158	IF₇	Iodine heptafluoride	if7
159	C₆H₄F₂	metadifluorobenzene	mdfb
160	Fe(C₅H₅)₂	ferrocene	fecp2
161	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
162	C₁₂H₈	Acenaphthylene	acenaph
163	C₁₄H₁₀	Phenanthrene	phenanthrene
164	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

Helium atom

He^-

Helium atom anion

he-

He⁺

Helium atom cation

he+

HeH

Helium hydride

heh

He₂⁺

helium diatomic cation

he2+

Na⁺

Sodium atom cation

na+

K⁺

Potassium atom cation

Ca^-

Calcium atom anion

ca-

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Chromium atom

Manganese atom

HI⁺

Hydrogen iodide cation

hi+

Iron atom

Cobalt atom

cobalt

Nickel atom

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Iodide

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

ClF^-

clorine monofluoride anion

clf-

FHF

Hydrogen difluoride

fhf

H₂F₂

Hydrogen fluoride dimer

h2f2

CuCN

Copper cyanide

cucn

HCNN

diazomethyl radical

hcnn

NH₂BHNH₂

diaminoborane

nh2bhnh2

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

CH₃CO^-

Acetyl anion

ch3co-

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

H₂OH₂CO

water formaldehyde dimer

h2oh2co

CH₃OHH₂O

methanol water dimer

ch3ohh2o

H₂OCH₃OH

water methanol dimer

h2och3oh

FOO

Dioxygen monofluoride radical

foo

CH₂CHF⁺

fluoroethene cation

ch2chf+

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

B(CH₃)₃

trimethylborane

bme3

SiH(CH₃)₃

trimethylsilane

trimsi

C₃H₇N

Azetidine

azet

Li₂O₂

dilithium dioxide

li2o2

C₂H₂CO

cyclopropenone

c2h2co

HCCCHO

2-propynal

hcccho

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

H₂CS₃

thiocarbonic acid

h2cs3

C₂H₃NO

Nitrosoethylene

c2h3no

C₃H₄O

2-Propyn-1-ol

c107197

C₃H₄O

Methylketene

c6004440

NH₂CONH₂⁺

Urea cation

urea+

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

HCOOHH₂O

Formic acid water dimer

hcoohh2o

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

Na₂F₂

Sodium Fluoride Dimer

na2f2

AlBr₃

Aluminum Bromide

albr3

ClO₃

Chlorine trioxide

clo3

BrO₃^-

Bromate anion

bro3-

AsBr₃

Arsenic tribromide

asbr3

CHCl₂I

dichloroiodomethane

chcl2i

CHI₃

Iodoform

chi3

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

CH₂CFCH₃

2-fluoropropene

2fpro

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

C₅H₇

1,3-pentadienyl radical

pdyl

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

C₂H₃N₃

1H-1,2,4-Triazole

c288880

C₄H₅N

2H-pyrrole

pyrrole2

C₄H₅N

3H-pyrrole

pyrrole3

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

C₄H₄O⁺

Furan cation

furan+

C₄H₈O

Furan, tetrahydro-

thf

C₄H₁₀O⁺

1-Butanol cation

butanol1+

ClFO₃

Perchloryl fluoride

clfo3

CCl₄⁺

Carbon tetrachloride cation

ccl4+

CCl₃I

trichloroiodomethane

ccl3i

CBr₃I

tribromoiododmethane

cbr3i

GeBr₄

Germanium tetrabromide

gebr4

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

CHClCCHCl

1,3-dichloroallene

chclcchcl

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

100

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

101

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

102

C₄H₉F

1-fluorobutane

butaf1

103

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

104

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

105

C₆H₆⁺

Benzene cation

c6h6+

106

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

107

C₆H₁₂

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

dmcb12t

108

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

109

C₆H₁₂

3-methylenepentane

c760214

110

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

111

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

112

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

113

C₅H₅N

E-2,4-pentadienenitrile

bdcn

114

Li₂CO₃

Lithium Carbonate

li2co3

115

C₄H₄O₂

2(5H)-Furanone

furanone

116

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

117

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

118

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

119

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

120

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

121

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

122

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

123

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

124

C₂FCl₃

fluorotrichloroethene

c2fcl3

125

SbCl₅

Antimony pentachloride

sbcl5

126

C₄H₈Cl₂

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

c2211678

127

C₇H₈

cycloheptatriene

cht

128

C₇H₈

Quadricyclane

qucy

129

C₆H₇N

2-Methylpyridine

130

C₅H₅NO

2(1H)-Pyridinone

c72762006

131

C₅H₅NO

2(3H)-Pyridinone

c9000048

132

C₅H₅NO

2(5H)-Pyridinone

c9000037

133

C₅H₅NO

2-Pyridinol

c109104

134

C₅H₅NO

3(2H)-Pyridinone

c9000004

135

C₅H₅NO

3(4H)-Pyridinone

c9000026

136

C₅H₅NO

3(6H)-Pyridinone

c9000015

137

C₅H₅NO

3-Pyridinol

c109002

138

C₅H₅NO

4(1H)-Pryidinone

c9000060

139

C₅H₅NO

4(3H)-Pryidinone

c9000059

140

C₅H₅NO

4-Pyridinol

c626642

141

C₆H₆O

2,4-Cyclohexadienone

c24599573

142

C₆H₅SH

Benzenethiol

phsh

143

C₄H₈O₂S

Sulfolane

sulfolane

144

CH(C₂H₃)₃

trivinyl methane

tvm

145

C₆H₁₂O

hexanal

c6h12o

146

CF₃COCl

trifluoroacetyl chloride

cf3cocl

147

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

148

CF₃CHCl₂

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

cf3chcl2

149

CHCl₂CClF₂

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

chcl2cclf2

150

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

151

CH₃C₆H₄CH₃

meta-xylene

mxylene

152

CH₃C₆H₄CH₃

paraxylene

pxylene

153

C₈H₁₈

Octane

c8h18

154

C₄O₄^--

squarate dianion

c4o4--

155

C₄H₄N₂O₂

Uracil

uracil

156

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

157

CF₃CCl₃

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

cf3ccl3

158

IF₇

Iodine heptafluoride

if7

159

C₆H₄F₂

metadifluorobenzene

mdfb

160

Fe(C₅H₅)₂

ferrocene

fecp2

161

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

162

C₁₂H₈

Acenaphthylene

acenaph

163

C₁₄H₁₀

Phenanthrene

phenanthrene

164

C₁₈H₁₂

Tetracene

tetracene

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