CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP4 /3-21G

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Li⁺	Lithium atom cation	¹S	K_h
20	Na	Sodium atom	²S	K_h
21	Na^-	Sodium atom anion	¹S	K_h
22	Na⁺	Sodium atom cation	¹S	K_h
23	K	Potassium atom	²S	K_h
24	K^-	Potassium atom anion	¹S	K_h
25	K⁺	Potassium atom cation	¹S	K_h
26	Cu	Copper atom	²S	K_h
27	Cu^-	Copper atom anion	¹S	K_h
28	Cu⁺	Copper atom cation	¹S	K_h
29	LiH	Lithium Hydride	¹Σ	C_∞v
30	LiH^-	lithium hydride anion	²Σ	C_∞v
31	LiH⁺	lithium hydride cation	²Σ	C_∞v
32	NaH	sodium hydride	¹Σ	C_∞v
33	NaH^-	sodium hydride anion	²Σ	C_∞v
34	NaH⁺	sodium hydride cation	²Σ	C_∞v
35	KH	Potassium hydride	¹Σ	C_∞v
36	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	BeH	beryllium monohydride	²Σ	C_∞v
49	BeH^-	berylium monohydride anion	¹Σ	C_∞v
50	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
51	MgH	magnesium monohydride	²Σ	C_∞v
52	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
53	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
54	CaH	Calcium monohydride	²Σ	C_∞v
55	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
56	TiH	Titanium monohydride	⁴Φ	C_∞v
57	ZnH	Zinc monohydride	²Σ	C_∞v
58	ZnH⁺	Zinc, protonated
59	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
60	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
61	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
62	BeH₂⁺	Beryllium dihydride cation
63	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
64	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
65	ZnH₂	Zinc hydride	¹A₁	C_2v
66	B	Boron atom	²P	K_h
67	B	Boron atom	⁴P	K_h
68	B^-	Boron atom anion	³P	K_h
69	B⁺	Boron atom cation	¹S	K_h
70	Al	Aluminum atom	²P	K_h
71	Al^-	Aluminum atom anion	³P	K_h
72	Al⁺	Aluminum atom cation	¹S	K_h
73	Sc	Scandium atom	²D	K_h
74	Sc⁺	Scandium cation	³D	K_h
75	Ga	Gallium atom	²P
76	Ga^-	Gallium atom anion	³P	O_h
77	Ga⁺	Gallium atom cation	¹S
78	BH	Boron monohydride	¹Σ	C_∞v
79	BH	Boron monohydride	³Π	C_∞v
80	BH^-	boron monohydride anion	²Π	C_∞v
81	BH^-	boron monohydride anion	⁴Σ	C_∞v
82	BH⁺	boron monohydride cation	²Σ	C_∞v
83	AlH	aluminum monohydride	¹Σ	C_∞v
84	AlH^-	aluminum monohydride anion	²Π	C_∞v
85	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
86	ScH	Scandium monohydride	¹Σ	C_∞v
87	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
88	GaH	Gallium monohydride	¹Σ	C_∞v
89	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
90	BH₂	boron dihydride	²A₁	C_2v
91	BH₂^-	boron dihydride anion	³B₁	C_2v
92	BH₂^-	boron dihydride anion	¹A₁	C_2v
93	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
94	AlH₂	aluminum dihydride	²A₁	C_2v
95	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
96	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
97	BH₃	boron trihydride	¹A₁^'	D_3h
98	BH₃^-	boron trihydride anion	²A₂^"	D_3h
99	BH₃⁺	boron trihydride cation	²E^'	D_3h
100	BH₃⁺	boron trihydride cation	²B₂	C_2v
101	BH₃⁺	boron trihydride cation		C_2v
102	AlH₃	aluminum trihydride	¹A₁^'	D_3h
103	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
104	AlH₃^-	aluminum trihydride anion		C_3v
105	AlH₃⁺	aluminum trihydride cation	²E	D_3h
106	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
107	ScH₃	Scandium trihydride	¹A₁^'	D_3h
108	ScH₃	Scandium trihydride	¹A₁	C_3v
109	GaH₃	Gallium trihydride	¹A₁^'	D_3h
110	BH₄	borohydride	²B₂	C_2v
111	BH₄^-	borohydride anion	¹A₁	T_d
112	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
113	C	Carbon atom	³P₀	K_h
114	C	Carbon atom	³P₁	K_h
115	C^-	Carbon atom anion	⁴S	K_h
116	C^-	Carbon atom anion	²D	K_h
117	C⁺	Carbon atom cation	²P	K_h
118	Si	Silicon atom	³P	K_h
119	Si	Silicon atom	¹S	K_h
120	Si^-	Silicon atom anion	⁴S	K_h
121	Si⁺	Silicon atom cation	²P	K_h
122	Ti	Titanium atom	³F	K_h
123	Ge	Germanium atom	³P	K_h
124	Ge^-	Germanium anion	⁴S	K_h
125	Ge⁺	Germanium cation	²P	K_h
126	CH	Methylidyne	²Π_1/2	C_∞v
127	CH	Methylidyne	⁴Σ^-	C_∞v
128	CH^-	methylidyne anion	³Σ	C_∞v
129	CH⁺	Methylidyne cation	¹Σ	C_∞v
130	SiH	Silylidyne	²Π	C_∞v
131	SiH^-	silicon monohydride anion	³Σ	C_∞v
132	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
133	GeH	germylidene	²Π	C_∞v
134	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
135	CH₂	Methylene	³B₁	C_2v
136	CH₂	Methylene	³Σ_G	D_∞h
137	CH₂	Methylene	¹A₁	C_2v
138	CH₂^-	methylene anion	²B₁	C_2v
139	CH₂⁺	methylene cation	²A₁	C_2v
140	CH₂⁺	methylene cation	²Π	D_∞h
141	SiH₂	silicon dihydride	¹A₁	C_2v
142	SiH₂	silicon dihydride	³B₁	C_2v
143	SiH₂^-	silicon dihydride anion	²B₁	C_2v
144	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
145	GeH₂	germylene	¹A₁	C_2v
146	GeH₂^-	germylene anion	²B₁	C_2v
147	CH₃	Methyl radical	²A₁	D_3h
148	CH₃^-	methyl anion	¹A₁	C_3v
149	CH₃⁺	methyl cation	¹A₁^'	D_3h
150	SiH₃	Silyl radical	²A₁	C_3v
151	SiH₃^-	Silyl anion	¹A₁	C_3v
152	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
153	GeH₃	Germyl radical	²A₁	C_3v
154	GeH₃⁺	germyl cation	¹A₁^'	D_3h
155	CD₄	methane-d4	¹A₁	T_d
156	CH₂D₂	methane-d2	¹A₁	C_2v
157	CH₃D	methane-d	¹A₁	C_3v
158	CH₄	Methane	¹A₁	T_d
159	CH₄^-	Methane anion	²A₁	T_d
160	CH₄^-	Methane anion	²A₁	C_3v
161	CH₄⁺	Methane cation	²B₁	C_2v
162	CH₄⁺	Methane cation	²T₂	T_d
163	CH₄⁺	Methane cation	²B₂	D_2d
164	CHD₃	methane-d3	¹A₁	C_3v
165	SiH₂D₂	silane-d2
166	SiH₄	Silane	¹A₁	T_d
167	GeH₄	Germane	¹A₁	T_d
168	SiH₅⁺	Silane, protonated
169	N	Nitrogen atom	⁴S	K_h
170	N^-	Nitrogen atom anion	³S	K_h
171	N⁺	Nitrogen atom cation	³P	K_h
172	P	Phosphorus atom	⁴S	K_h
173	P^-	Phosphorus atom anion	³P	K_h
174	P⁺	Phosphorus atom cation	³P	K_h
175	V	Vanadium atom	⁴F	K_h
176	V⁺	Vanadium atom cation	⁵D	K_h
177	As	Arsenic atomic	⁴S	K_h
178	As^-	Arsenic anion	³P	K_h
179	As⁺	Arsenic cation	³P	K_h
180	NH	Imidogen	³Σ^-	C_∞v
181	NH	Imidogen	¹Σ⁺	C_∞v
182	NH^-	Imidogen anion	²Π	C_∞v
183	NH⁺	imidogen cation	²Π	C_∞v
184	PH	phosphorus monohydride	³Σ^-	C_∞v
185	PH	phosphorus monohydride	¹Δ	C_∞v
186	PH^-	phosphorus monohydride anion	²Π	C_∞v
187	PH⁺	phosphorus monohydride cation	²Π	C_∞v
188	AsH	Arsenic monohydride	³Σ	C_∞v
189	AsH	Arsenic monohydride	¹Σ	C_∞v
190	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
191	ND₂	Amidogen-d2	²B₁	C_2v
192	NH₂	Amino radical	²B₁	C_2v
193	NH₂^-	amino anion	¹A₁	C_2v
194	NH₂⁺	Amino cation	³B₁	C_2v
195	NH₂⁺	Amino cation	¹A₁	C_2v
196	PH₂	Phosphino radical	²B₁	C_2v
197	PH₂^-	Phosphino anion	¹A₁	C_2v
198	PH₂⁺	Phosphino cation	¹A₁	C_2v
199	AsH₂	Arsenic dihydride	²A₁	C_2v
200	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
201	ND₃	Ammonia-d3	¹A₁	C_3v
202	NH₃	Ammonia	¹A₁	C_3v
203	NH₃^-	Ammonia anion	²A₁	C_3v
204	NH₃⁺	ammonia cation	²A₂^"	D_3h
205	PH₃	Phosphine	¹A₁	C_3v
206	PH₃⁺	Phosphine cation	²A₁	C_3v
207	AsH₃	Arsine	¹A₁	C_3v
208	AsH₃⁺	Arsine cation	²A₁	C_3v
209	NH₄	Ammonium radical
210	NH₄⁺	ammonium cation	¹A₁	T_d
211	PH₄	Phosphoranyl radical
212	PH₄⁺	phosphonium cation
213	O	Oxygen atom	³S	K_h
214	O^-	Oxygen atom anion	²P	K_h
215	O⁺	Oxygen atom cation	⁴S	K_h
216	S	Sulfur atom	³P	K_h
217	S	Sulfur atom
218	S^-	Sulfur atom anion	²P	K_h
219	S⁺	Sulfur atom cation	⁴S	K_h
220	Se	Selenium atom	³P	K_h
221	Se^-	Selenium atom anion	²P	K_h
222	Se⁺	Selenium atom cation	⁴S	K_h
223	Te	Tellurium atom
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	⁶Σ	C_∞v
234	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
235	HSe	Selenium monohydride	²Π	C_∞v
236	HSe^-	selenium monohydride anion	¹Σ	C_∞v
237	HSe⁺	selenium monohydride cation	³Σ	C_∞v
238	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
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	H₃O⁺	hydronium cation	¹A₁	C_3v
252	H₃S⁺	Sulfonium cation	¹A₁	C_3v
253	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
254	F	Fluorine atom	²P	K_h
255	F^-	Fluorine atom anion	¹S	K_h
256	F⁺	Fluorine atom cation	³S	K_h
257	F⁺	Fluorine atom cation	¹D	K_h
258	Cl	Chlorine atom	²P	K_h
259	Cl^-	Chlorine atom anion	¹S	K_h
260	Cl⁺	Chlorine atom cation	³P	K_h
261	Cl⁺	Chlorine atom cation	¹D	K_h
262	Br	Bromine atom	²P	K_h
263	Br^-	Bromine atom anion	¹S	K_h
264	Br⁺	Bromine atom cation	³P	K_h
265	I	Iodine atom	²P	K_h
266	I^-	Iodine atom anion	¹S	K_h
267	I⁺	Iodine atom cation	³P	K_h
268	DF	Hydrofluoric acid-d	¹Σ	C_∞v
269	HF	Hydrogen fluoride	¹Σ	C_∞v
270	HF^-	hydrogen fluoride anion	²Σ	C_∞v
271	HF⁺	hydrogen fluoride cation	²Π	C_∞v
272	DCl	Hydrochloric acid-d	¹Σ	C_∞v
273	HCl	Hydrogen chloride	¹Σ	C_∞v
274	HCl^-	hydrogen chloride anion	²Σ	C_∞v
275	HCl⁺	hydrogen chloride cation	²Π	C_∞v
276	HBr	hydrogen bromide	¹Σ	C_∞v
277	HBr^-	hydrogen bromide anion	²Σ	C_∞v
278	HBr⁺	hydrogen bromide cation	²Π	C_∞v
279	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
280	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
281	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
282	Ne	Neon atom	¹S	K_h
283	Ne	Neon atom
284	Ne^-	Neon atom anion	²S	K_h
285	Ne⁺	Neon atom cation	²P	K_h
286	Ar	Argon atom	¹S	K_h
287	Ar^-	Argon atom anion	²S	K_h
288	Ar⁺	Argon atom cation	²P	K_h
289	Kr	Krypton atom	¹S	K_h
290	Kr⁺	Krypton cation	²P	K_h
291	Xe	Xenon atom	¹S	K_h
292	HeLi⁺	Helium Lithium cation
293	NeH	neon hydrogen	²Σ	C_∞v
294	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
295	ArH⁺	Argon hydride cation	¹Σ	C_∞v
296	KrH⁺	Protonated Krypton	¹Σ	C_∞v
297	XeH⁺	Xenon, protonated	¹Σ	C_∞v
298	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
299	Li₂	Lithium diatomic	¹Σ_g	D_∞v
300	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
301	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
302	NaLi	lithium sodium	¹Σ	C_∞v
303	NaLi^-	lithium sodium anion	²Σ	C_∞v
304	NaLi⁺	lithium sodium cation	²Σ	C_∞v
305	LiK	Lithium Potassium	¹Σ	C_∞v
306	Na₂	Sodium diatomic	¹Σ_g	D_∞h
307	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
308	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
309	NaK	Sodium Potassium	¹Σ	C_∞v
310	NaK⁺	Sodium Potassium diatomic cation		1
311	K₂	Potassium diatomic	¹Σ_g	D_∞h
312	Cu₂	Copper diatomic	¹Σ_g	D_∞h
313	LiBe	Lithium Beryllium	²Σ	C_∞v
314	LiMg	Lithium magnesium	²Σ	C_∞v
315	NaBe	Sodium Beryllium	²Σ	C_∞v
316	NaMg	Sodium Magnesium	²Σ	C_∞v
317	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
318	Be₂	Beryllium diatomic	³Π_g	D_∞h
319	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
320	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
321	BeMg	Beryllium Magnesium	¹Σ	C_∞v
322	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
323	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
324	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
325	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
326	LiB	Lithium boride	³Π	C_∞v
327	LiAl	Lithium Aluminum
328	NaAl	Sodium aluminum	¹Σ	C_∞v
329	BeB	Beryllium monoboride	²Π	C_∞v
330	B₂	Boron diatomic	³Σ_g	D_∞h
331	B₂	Boron diatomic	¹Σ_g	D_∞h
332	B₂	Boron diatomic	⁵Σ_u	D_∞h
333	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
334	B₂⁺	Boron diatomic cation	²Π	D_∞h
335	BAl	Boron Aluminum	³Σ	C_∞v
336	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
337	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
338	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
339	BGa	Boron Gallium	³Σ	C_∞v
340	AlGa	Aluminum Gallium	³Σ	C_∞v
341	AlGa	Aluminum Gallium	¹Σ	C_∞v
342	Ga₂	Gallium diatomic	³P_iu
343	HBBH	Diborane(2)	³Σ_G	D_∞h
344	LiBH₄	Lithium borohydride	¹A₁	C_3v
345	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
346	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
347	B₂H₆	Diborane	¹A_g	D_2h
348	B₂H₆⁺	Diborane cation
349	Al₂H₆	dialane	¹A_G	D_2h
350	Ga₂H₆	digallane	¹A_G	D_2h
351	LiC	Lithium Carbide	⁴Σ	C_∞v
352	BeC	Beryllium Carbide	³Σ^-	C_∞v
353	BeC	Beryllium Carbide
354	CaC	Calcium monocarbide
355	BC	boron monocarbide	⁴Σ^-	C_∞v
356	BC^-	boron monocarbide anion	³Π_u	C_∞v
357	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
358	BC⁺	boron monocarbide cation	¹Σ	C_∞v
359	AlC	Aluminum carbide	⁴Σ	C_∞v
360	BSi	Boron silicide	⁴Σ	C_∞v
361	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
362	C₂	Carbon diatomic	³Π_u	D_∞h
363	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
365	C₂⁺	carbon diatomic cation	²Π	D_∞h
366	SiC	silicon monocarbide	³Σ	C_∞v
367	SiC	silicon monocarbide	¹Σ	C_∞v
368	SiC⁺	silicon monocarbide cation	²Π	C_∞v
369	Si₂	Silicon diatomic	³Σ_g	D_∞h
370	Si₂	Silicon diatomic	¹Σ_g	D_∞h
371	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
372	Si₂⁺	silcon diatomic cation	²Π	D_∞h
373	GeC	Germanium monocarbide	¹Σ	C_∞v
374	GeC	Germanium monocarbide
375	SiGe	Silicon Germanium
376	Ge₂	Germanium diatomic	³Σ_g	D_∞h
377	C₂H	Ethynyl radical	²Σ	C_∞v
378	C₂H^-	Ethynyl anion	¹Σ	C_∞v
379	C₂H⁺	Ethynyl cation	³Π	C_∞v
380	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
381	ZnCH₂	Zinc methylene	³B₁	C_2v
382	ZnCH₂	Zinc methylene	¹A₁	C_2v
383	ZnCH₂	Zinc methylene	¹A^'	C_s
384	C₂H₂	Acetylene	¹Σ_g	D_∞h
385	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
386	C₂H₂⁺	acetylene cation
387	CCH₂	vinylidene	¹A₁	C_2v
388	CCH₂	vinylidene	³B₂	C_2v
389	H₂CC^-	vinylidene anion
390	HCCH^-	acetylene anion
391	HCCH^-	acetylene anion
392	CH₃Li	methyl lithium	¹A₁	C_3v
393	CuCH₃	monomethyl copper	¹A₁	C_3v
394	ZnCH₃	Zinc monomethyl	²A₁	C_3v
395	CH₂BH	methyleneborane	¹A₁	C_2v
396	C₂H₃	vinyl	²A^'	C_s
397	C₂H₃^-	vinyl anion	¹A^'	C_s
398	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
399	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
400	C₂H₄	Ethylene	¹A_g	D_2h
401	C₂H₄^-	Ethylene anion	²B_2g	D_2h
402	C₂H₄^-	Ethylene anion	²A_g	C_2h
403	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
404	C₂H₄⁺	Ethylene cation	²B₃	D₂
405	CH₃CH	methylmethylene	³A^"	C_s
406	CH₂SiH₂	silaethylene	¹A₁	C_2v
407	Si₂H₄	Disilene
408	CH₃BH₂	methylborane	¹A^'	C_s
409	C₂H₅	Ethyl radical	²A^'	C_s
410	C₂H₅^-	Ethyl anion	¹A^'	C_s
411	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
412	C₂H₆	Ethane	¹A_1g	D_3d
413	C₂H₆	Ethane	¹A₁^'	D_3h
414	C₂H₆⁺	ethane cation	²B_g	C_2h
415	Si₂H₆	disilane	¹E_u	D_3d
416	GeH₃CH₃	methyl germane	¹A₁	C_3v
417	C₂H₇⁺	Ethane, protonated	¹A	C₂
418	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
419	LiN	Lithium Nitride	³Σ	C_∞v
420	LiN	Lithium Nitride	¹Σ	C_∞v
421	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
422	LiP	Lithium monophosphide
423	LiP	Lithium monophosphide
424	BeN	Beryllium mononitride	⁴Σ	C_∞v
425	BeN	Beryllium mononitride	²Π	C_∞v
426	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
427	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
428	MgN	Magnesium Nitride
429	MgN	Magnesium Nitride
430	BN^-	boron nitride anion	²Σ	C_∞v
431	AlN^-	aluminum mononitride anion	²Σ	C_∞v
432	AlN⁺	aluminum mononitride cation	²Π	C_∞v
433	BP	Boron monophosphide	³Π	C_∞v
434	BP	Boron monophosphide	¹Σ	C_∞v
435	AlP	Aluminum monophosphide	³Σ	C_∞v
436	AlP	Aluminum monophosphide	³Π	C_∞v
437	AlP	Aluminum monophosphide	¹Σ	C_∞v
438	GaN	Gallium mononitride	³Π	C_∞v
439	GaN	Gallium mononitride	¹Σ	C_∞v
440	GaP	Gallium monophosphide	³Σ	C_∞v
441	GaP	Gallium monophosphide	¹Σ	C_∞v
442	GaAs	Gallium arsenide	³Π
443	GaAs	Gallium arsenide	¹Σ
444	BN	boron nitride	³Π	C_∞v
445	BN	boron nitride	¹Σ	C_∞v
446	BN⁺	boron nitride cation	²Π	C_∞v
447	AlN	Aluminum nitride	³Π_i	C_∞v
448	AlN	Aluminum nitride	¹Σ	C_∞v
449	CN	Cyano radical	²Σ	C_∞v
450	CN^-	cyanide anion	¹Σ	C_∞v
451	CN⁺	Cyano cation	¹Σ	C_∞v
452	CP^-	carbon monophosphide anion	¹Σ	C_∞v
453	CP⁺	carbon monophosphide cation	³Σ	C_∞v
454	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
455	SiN^-	silicon mononitride anion	¹Σ	C_∞v
456	SiN⁺	silicon mononitride cation	³Π	C_∞v
457	SiP	Silicon monophosphide	²Π	C_∞v
458	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
459	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
460	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
461	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
462	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
463	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
464	PN^-	phosphorus nitride anion	²Π	C_∞v
465	PN⁺	phosphorus nitride cation	²Π	C_∞v
466	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
467	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
468	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
469	AsN	Arsenic mononitride	¹Σ	C_∞v
470	AsP	Arsenic monophosphide	¹Σ	C_∞v
471	As₂	Arsenic diatomic	¹Σ_g	D_∞h
472	HNB	hydrogen nitrogen boron	²Σ	C_∞v
473	HNC	hydrogen isocyanide	¹Σ	C_∞v
474	HCN	Hydrogen cyanide	¹Σ	C_∞v
475	HCN^-	Hydrogen cyanide anion	²A^'	C_s
476	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
477	HNC⁺	hydrogen isocyanide cation
478	NNH	Dinitrogen monohydride	²A^'	C_s
479	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
480	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
481	LiNH₂	lithium amide
482	HBNH	Boranimine	¹Σ	C_∞v
483	CNH₂	Aminomethylidyne radical	²B₂	C_2v
484	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
485	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
486	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
487	HCNH	methyleneazane	²A^'	CS cis
488	HCNH	methyleneazane	²A^'	CS trans
489	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
490	N₂H₂	(E)-diazene	¹A_g	C_2h
491	N₂H₂	(Z)-Diazene	¹A₁	C_2v
492	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
493	CH₂NH	Methanimine	¹A^'	C_s
494	CH₂NH⁺	Methanimine cation
495	CHNH₂	aminomethylene
496	CHNH₂⁺	Aminocarbene cation
497	CH₂PH	Phosphaethene	¹A^'	C_s
498	BH₂NH₂	Boranamine
499	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
500	N₂H₄	Hydrazine	¹A	C₂

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

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

100

BH₃⁺

boron trihydride cation

²B₂

C_2v

101

BH₃⁺

boron trihydride cation

C_2v

102

AlH₃

aluminum trihydride

¹A₁^'

D_3h

103

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

104

AlH₃^-

aluminum trihydride anion

C_3v

105

AlH₃⁺

aluminum trihydride cation

²E

D_3h

106

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

107

ScH₃

Scandium trihydride

¹A₁^'

D_3h

108

ScH₃

Scandium trihydride

¹A₁

C_3v

109

GaH₃

Gallium trihydride

¹A₁^'

D_3h

110

BH₄

borohydride

²B₂

C_2v

111

BH₄^-

borohydride anion

¹A₁

T_d

112

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

113

Carbon atom

³P₀

K_h

114

Carbon atom

³P₁

K_h

115

C^-

Carbon atom anion

⁴S

K_h

116

C^-

Carbon atom anion

²D

K_h

117

C⁺

Carbon atom cation

²P

K_h

118

Silicon atom

³P

K_h

119

Silicon atom

¹S

K_h

120

Si^-

Silicon atom anion

⁴S

K_h

121

Si⁺

Silicon atom cation

²P

K_h

122

Titanium atom

³F

K_h

123

Germanium atom

³P

K_h

124

Ge^-

Germanium anion

⁴S

K_h

125

Ge⁺

Germanium cation

²P

K_h

126

Methylidyne

²Π_1/2

C_∞v

127

Methylidyne

⁴Σ^-

C_∞v

128

CH^-

methylidyne anion

³Σ

C_∞v

129

CH⁺

Methylidyne cation

¹Σ

C_∞v

130

SiH

Silylidyne

²Π

C_∞v

131

SiH^-

silicon monohydride anion

³Σ

C_∞v

132

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

133

GeH

germylidene

²Π

C_∞v

134

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

135

CH₂

Methylene

³B₁

C_2v

136

CH₂

Methylene

³Σ_G

D_∞h

137

CH₂

Methylene

¹A₁

C_2v

138

CH₂^-

methylene anion

²B₁

C_2v

139

CH₂⁺

methylene cation

²A₁

C_2v

140

CH₂⁺

methylene cation

²Π

D_∞h

141

SiH₂

silicon dihydride

¹A₁

C_2v

142

SiH₂

silicon dihydride

³B₁

C_2v

143

SiH₂^-

silicon dihydride anion

²B₁

C_2v

144

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

145

GeH₂

germylene

¹A₁

C_2v

146

GeH₂^-

germylene anion

²B₁

C_2v

147

CH₃

Methyl radical

²A₁

D_3h

148

CH₃^-

methyl anion

¹A₁

C_3v

149

CH₃⁺

methyl cation

¹A₁^'

D_3h

150

SiH₃

Silyl radical

²A₁

C_3v

151

SiH₃^-

Silyl anion

¹A₁

C_3v

152

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

153

GeH₃

Germyl radical

²A₁

C_3v

154

GeH₃⁺

germyl cation

¹A₁^'

D_3h

155

CD₄

methane-d4

¹A₁

T_d

156

CH₂D₂

methane-d2

¹A₁

C_2v

157

CH₃D

methane-d

¹A₁

C_3v

158

CH₄

Methane

¹A₁

T_d

159

CH₄^-

Methane anion

²A₁

T_d

160

CH₄^-

Methane anion

²A₁

C_3v

161

CH₄⁺

Methane cation

²B₁

C_2v

162

CH₄⁺

Methane cation

²T₂

T_d

163

CH₄⁺

Methane cation

²B₂

D_2d

164

CHD₃

methane-d3

¹A₁

C_3v

165

SiH₂D₂

silane-d2

166

SiH₄

Silane

¹A₁

T_d

167

GeH₄

Germane

¹A₁

T_d

168

SiH₅⁺

Silane, protonated

169

Nitrogen atom

⁴S

K_h

170

N^-

Nitrogen atom anion

³S

K_h

171

N⁺

Nitrogen atom cation

³P

K_h

172

Phosphorus atom

⁴S

K_h

173

P^-

Phosphorus atom anion

³P

K_h

174

P⁺

Phosphorus atom cation

³P

K_h

175

Vanadium atom

⁴F

K_h

176

V⁺

Vanadium atom cation

⁵D

K_h

177

Arsenic atomic

⁴S

K_h

178

As^-

Arsenic anion

³P

K_h

179

As⁺

Arsenic cation

³P

K_h

180

Imidogen

³Σ^-

C_∞v

181

Imidogen

¹Σ⁺

C_∞v

182

NH^-

Imidogen anion

²Π

C_∞v

183

NH⁺

imidogen cation

²Π

C_∞v

184

phosphorus monohydride

³Σ^-

C_∞v

185

phosphorus monohydride

¹Δ

C_∞v

186

PH^-

phosphorus monohydride anion

²Π

C_∞v

187

PH⁺

phosphorus monohydride cation

²Π

C_∞v

188

AsH

Arsenic monohydride

³Σ

C_∞v

189

AsH

Arsenic monohydride

¹Σ

C_∞v

190

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

191

ND₂

Amidogen-d2

²B₁

C_2v

192

NH₂

Amino radical

²B₁

C_2v

193

NH₂^-

amino anion

¹A₁

C_2v

194

NH₂⁺

Amino cation

³B₁

C_2v

195

NH₂⁺

Amino cation

¹A₁

C_2v

196

PH₂

Phosphino radical

²B₁

C_2v

197

PH₂^-

Phosphino anion

¹A₁

C_2v

198

PH₂⁺

Phosphino cation

¹A₁

C_2v

199

AsH₂

Arsenic dihydride

²A₁

C_2v

200

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

201

ND₃

Ammonia-d3

¹A₁

C_3v

202

NH₃

Ammonia

¹A₁

C_3v

203

NH₃^-

Ammonia anion

²A₁

C_3v

204

NH₃⁺

ammonia cation

²A₂^"

D_3h

205

PH₃

Phosphine

¹A₁

C_3v

206

PH₃⁺

Phosphine cation

²A₁

C_3v

207

AsH₃

Arsine

¹A₁

C_3v

208

AsH₃⁺

Arsine cation

²A₁

C_3v

209

NH₄

Ammonium radical

210

NH₄⁺

ammonium cation

¹A₁

T_d

211

PH₄

Phosphoranyl radical

212

PH₄⁺

phosphonium cation

213

Oxygen atom

³S

K_h

214

O^-

Oxygen atom anion

²P

K_h

215

O⁺

Oxygen atom cation

⁴S

K_h

216

Sulfur atom

³P

K_h

217

Sulfur atom

218

S^-

Sulfur atom anion

²P

K_h

219

S⁺

Sulfur atom cation

⁴S

K_h

220

Selenium atom

³P

K_h

221

Se^-

Selenium atom anion

²P

K_h

222

Se⁺

Selenium atom cation

⁴S

K_h

223

Tellurium atom

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

⁶Σ

C_∞v

234

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

235

HSe

Selenium monohydride

²Π

C_∞v

236

HSe^-

selenium monohydride anion

¹Σ

C_∞v

237

HSe⁺

selenium monohydride cation

³Σ

C_∞v

238

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

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

H₃O⁺

hydronium cation

¹A₁

C_3v

252

H₃S⁺

Sulfonium cation

¹A₁

C_3v

253

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

254

Fluorine atom

²P

K_h

255

F^-

Fluorine atom anion

¹S

K_h

256

F⁺

Fluorine atom cation

³S

K_h

257

F⁺

Fluorine atom cation

¹D

K_h

258

Chlorine atom

²P

K_h

259

Cl^-

Chlorine atom anion

¹S

K_h

260

Cl⁺

Chlorine atom cation

³P

K_h

261

Cl⁺

Chlorine atom cation

¹D

K_h

262

Bromine atom

²P

K_h

263

Br^-

Bromine atom anion

¹S

K_h

264

Br⁺

Bromine atom cation

³P

K_h

265

Iodine atom

²P

K_h

266

I^-

Iodine atom anion

¹S

K_h

267

I⁺

Iodine atom cation

³P

K_h

268

Hydrofluoric acid-d

¹Σ

C_∞v

269

Hydrogen fluoride

¹Σ

C_∞v

270

HF^-

hydrogen fluoride anion

²Σ

C_∞v

271

HF⁺

hydrogen fluoride cation

²Π

C_∞v

272

DCl

Hydrochloric acid-d

¹Σ

C_∞v

273

HCl

Hydrogen chloride

¹Σ

C_∞v

274

HCl^-

hydrogen chloride anion

²Σ

C_∞v

275

HCl⁺

hydrogen chloride cation

²Π

C_∞v

276

HBr

hydrogen bromide

¹Σ

C_∞v

277

HBr^-

hydrogen bromide anion

²Σ

C_∞v

278

HBr⁺

hydrogen bromide cation

²Π

C_∞v

279

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

280

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

281

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

282

Neon atom

¹S

K_h

283

Neon atom

284

Ne^-

Neon atom anion

²S

K_h

285

Ne⁺

Neon atom cation

²P

K_h

286

Argon atom

¹S

K_h

287

Ar^-

Argon atom anion

²S

K_h

288

Ar⁺

Argon atom cation

²P

K_h

289

Krypton atom

¹S

K_h

290

Kr⁺

Krypton cation

²P

K_h

291

Xenon atom

¹S

K_h

292

HeLi⁺

Helium Lithium cation

293

NeH

neon hydrogen

²Σ

C_∞v

294

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

295

ArH⁺

Argon hydride cation

¹Σ

C_∞v

296

KrH⁺

Protonated Krypton

¹Σ

C_∞v

297

XeH⁺

Xenon, protonated

¹Σ

C_∞v

298

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

299

Li₂

Lithium diatomic

¹Σ_g

D_∞v

300

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

301

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

302

NaLi

lithium sodium

¹Σ

C_∞v

303

NaLi^-

lithium sodium anion

²Σ

C_∞v

304

NaLi⁺

lithium sodium cation

²Σ

C_∞v

305

LiK

Lithium Potassium

¹Σ

C_∞v

306

Na₂

Sodium diatomic

¹Σ_g

D_∞h

307

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

308

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

309

NaK

Sodium Potassium

¹Σ

C_∞v

310

NaK⁺

Sodium Potassium diatomic cation

311

K₂

Potassium diatomic

¹Σ_g

D_∞h

312

Cu₂

Copper diatomic

¹Σ_g

D_∞h

313

LiBe

Lithium Beryllium

²Σ

C_∞v

314

LiMg

Lithium magnesium

²Σ

C_∞v

315

NaBe

Sodium Beryllium

²Σ

C_∞v

316

NaMg

Sodium Magnesium

²Σ

C_∞v

317

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

318

Be₂

Beryllium diatomic

³Π_g

D_∞h

319

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

320

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

321

BeMg

Beryllium Magnesium

¹Σ

C_∞v

322

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

323

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

324

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

325

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

326

LiB

Lithium boride

³Π

C_∞v

327

LiAl

Lithium Aluminum

328

NaAl

Sodium aluminum

¹Σ

C_∞v

329

BeB

Beryllium monoboride

²Π

C_∞v

330

B₂

Boron diatomic

³Σ_g

D_∞h

331

B₂

Boron diatomic

¹Σ_g

D_∞h

332

B₂

Boron diatomic

⁵Σ_u

D_∞h

333

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

334

B₂⁺

Boron diatomic cation

²Π

D_∞h

335

BAl

Boron Aluminum

³Σ

C_∞v

336

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

337

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

338

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

339

BGa

Boron Gallium

³Σ

C_∞v

340

AlGa

Aluminum Gallium

³Σ

C_∞v

341

AlGa

Aluminum Gallium

¹Σ

C_∞v

342

Ga₂

Gallium diatomic

³P_iu

343

HBBH

Diborane(2)

³Σ_G

D_∞h

344

LiBH₄

Lithium borohydride

¹A₁

C_3v

345

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

346

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

347

B₂H₆

Diborane

¹A_g

D_2h

348

B₂H₆⁺

Diborane cation

349

Al₂H₆

dialane

¹A_G

D_2h

350

Ga₂H₆

digallane

¹A_G

D_2h

351

LiC

Lithium Carbide

⁴Σ

C_∞v

352

BeC

Beryllium Carbide

³Σ^-

C_∞v

353

BeC

Beryllium Carbide

354

CaC

Calcium monocarbide

355

boron monocarbide

⁴Σ^-

C_∞v

356

BC^-

boron monocarbide anion

³Π_u

C_∞v

357

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

358

BC⁺

boron monocarbide cation

¹Σ

C_∞v

359

AlC

Aluminum carbide

⁴Σ

C_∞v

360

BSi

Boron silicide

⁴Σ

C_∞v

361

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

362

C₂

Carbon diatomic

³Π_u

D_∞h

363

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

364

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

365

C₂⁺

carbon diatomic cation

²Π

D_∞h

366

SiC

silicon monocarbide

³Σ

C_∞v

367

SiC

silicon monocarbide

¹Σ

C_∞v

368

SiC⁺

silicon monocarbide cation

²Π

C_∞v

369

Si₂

Silicon diatomic

³Σ_g

D_∞h

370

Si₂

Silicon diatomic

¹Σ_g

D_∞h

371

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

372

Si₂⁺

silcon diatomic cation

²Π

D_∞h

373

GeC

Germanium monocarbide

¹Σ

C_∞v

374

GeC

Germanium monocarbide

375

SiGe

Silicon Germanium

376

Ge₂

Germanium diatomic

³Σ_g

D_∞h

377

C₂H

Ethynyl radical

²Σ

C_∞v

378

C₂H^-

Ethynyl anion

¹Σ

C_∞v

379

C₂H⁺

Ethynyl cation

³Π

C_∞v

380

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

381

ZnCH₂

Zinc methylene

³B₁

C_2v

382

ZnCH₂

Zinc methylene

¹A₁

C_2v

383

ZnCH₂

Zinc methylene

¹A^'

C_s

384

C₂H₂

Acetylene

¹Σ_g

D_∞h

385

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

386

C₂H₂⁺

acetylene cation

387

CCH₂

vinylidene

¹A₁

C_2v

388

CCH₂

vinylidene

³B₂

C_2v

389

H₂CC^-

vinylidene anion

390

HCCH^-

acetylene anion

391

HCCH^-

acetylene anion

392

CH₃Li

methyl lithium

¹A₁

C_3v

393

CuCH₃

monomethyl copper

¹A₁

C_3v

394

ZnCH₃

Zinc monomethyl

²A₁

C_3v

395

CH₂BH

methyleneborane

¹A₁

C_2v

396

C₂H₃

vinyl

²A^'

C_s

397

C₂H₃^-

vinyl anion

¹A^'

C_s

398

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

399

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

400

C₂H₄

Ethylene

¹A_g

D_2h

401

C₂H₄^-

Ethylene anion

²B_2g

D_2h

402

C₂H₄^-

Ethylene anion

²A_g

C_2h

403

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

404

C₂H₄⁺

Ethylene cation

²B₃

D₂

405

CH₃CH

methylmethylene

³A^"

C_s

406

CH₂SiH₂

silaethylene

¹A₁

C_2v

407

Si₂H₄

Disilene

408

CH₃BH₂

methylborane

¹A^'

C_s

409

C₂H₅

Ethyl radical

²A^'

C_s

410

C₂H₅^-

Ethyl anion

¹A^'

C_s

411

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

412

C₂H₆

Ethane

¹A_1g

D_3d

413

C₂H₆

Ethane

¹A₁^'

D_3h

414

C₂H₆⁺

ethane cation

²B_g

C_2h

415

Si₂H₆

disilane

¹E_u

D_3d

416

GeH₃CH₃

methyl germane

¹A₁

C_3v

417

C₂H₇⁺

Ethane, protonated

¹A

C₂

418

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

419

LiN

Lithium Nitride

³Σ

C_∞v

420

LiN

Lithium Nitride

¹Σ

C_∞v

421

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

422

LiP

Lithium monophosphide

423

LiP

Lithium monophosphide

424

BeN

Beryllium mononitride

⁴Σ

C_∞v

425

BeN

Beryllium mononitride

²Π

C_∞v

426

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

427

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

428

MgN

Magnesium Nitride

429

MgN

Magnesium Nitride

430

BN^-

boron nitride anion

²Σ

C_∞v

431

AlN^-

aluminum mononitride anion

²Σ

C_∞v

432

AlN⁺

aluminum mononitride cation

²Π

C_∞v

433

Boron monophosphide

³Π

C_∞v

434

Boron monophosphide

¹Σ

C_∞v

435

AlP

Aluminum monophosphide

³Σ

C_∞v

436

AlP

Aluminum monophosphide

³Π

C_∞v

437

AlP

Aluminum monophosphide

¹Σ

C_∞v

438

GaN

Gallium mononitride

³Π

C_∞v

439

GaN

Gallium mononitride

¹Σ

C_∞v

440

GaP

Gallium monophosphide

³Σ

C_∞v

441

GaP

Gallium monophosphide

¹Σ

C_∞v

442

GaAs

Gallium arsenide

³Π

443

GaAs

Gallium arsenide

¹Σ

444

boron nitride

³Π

C_∞v

445

boron nitride

¹Σ

C_∞v

446

BN⁺

boron nitride cation

²Π

C_∞v

447

AlN

Aluminum nitride

³Π_i

C_∞v

448

AlN

Aluminum nitride

¹Σ

C_∞v

449

Cyano radical

²Σ

C_∞v

450

CN^-

cyanide anion

¹Σ

C_∞v

451

CN⁺

Cyano cation

¹Σ

C_∞v

452

CP^-

carbon monophosphide anion

¹Σ

C_∞v

453

CP⁺

carbon monophosphide cation

³Σ

C_∞v

454

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

455

SiN^-

silicon mononitride anion

¹Σ

C_∞v

456

SiN⁺

silicon mononitride cation

³Π

C_∞v

457

SiP

Silicon monophosphide

²Π

C_∞v

458

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

459

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

460

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

461

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

462

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

463

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

464

PN^-

phosphorus nitride anion

²Π

C_∞v

465

PN⁺

phosphorus nitride cation

²Π

C_∞v

466

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

467

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

468

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

469

AsN

Arsenic mononitride

¹Σ

C_∞v

470

AsP

Arsenic monophosphide

¹Σ

C_∞v

471

As₂

Arsenic diatomic

¹Σ_g

D_∞h

472

HNB

hydrogen nitrogen boron

²Σ

C_∞v

473

HNC

hydrogen isocyanide

¹Σ

C_∞v

474

HCN

Hydrogen cyanide

¹Σ

C_∞v

475

HCN^-

Hydrogen cyanide anion

²A^'

C_s

476

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

477

HNC⁺

hydrogen isocyanide cation

478

NNH

Dinitrogen monohydride

²A^'

C_s

479

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

480

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

481

LiNH₂

lithium amide

482

HBNH

Boranimine

¹Σ

C_∞v

483

CNH₂

Aminomethylidyne radical

²B₂

C_2v

484

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

485

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

486

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

487

HCNH

methyleneazane

²A^'

CS cis

488

HCNH

methyleneazane

²A^'

CS trans

489

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

490

N₂H₂

(E)-diazene

¹A_g

C_2h

491

N₂H₂

(Z)-Diazene

¹A₁

C_2v

492

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

493

CH₂NH

Methanimine

¹A^'

C_s

494

CH₂NH⁺

Methanimine cation

495

CHNH₂

aminomethylene

496

CHNH₂⁺

Aminocarbene cation

497

CH₂PH

Phosphaethene

¹A^'

C_s

498

BH₂NH₂

Boranamine

499

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

500

N₂H₄

Hydrazine

¹A

C₂

501

N₂H₄⁺

hydrazine cation

²A_G

C_2h

502

CH₃NH₂

methyl amine

¹A^'

C_s

503

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

504

SiH₃NH₂

Silane, amino

505

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

506

BH₃PH₃

borane phosphine

507

BH₃NH₃

borane ammonia

¹A₁

C_3v

508

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

509

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

510

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

511

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

512

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

513

N₂H₇⁺

ammonia ammonium dimer

514

LiO

lithium oxide

²Σ

C_∞v

515

LiO^-

lithium oxide anion

³Σ

C_∞v

516

LiO⁺

lithium oxide cation

³Σ

C_∞v

517

LiO⁺

lithium oxide cation

¹Σ

C_∞v

518

LiS

Lithium monosulfide

²Π

C_∞v

519

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

520

NaO

sodium monoxide

²Σ

C_∞v

521

NaO^-

sodium oxide anion

¹Σ

C_∞v

522

NaO⁺

sodium oxide cation

³Σ

C_∞v

523

Potassium monoxide

²Σ

C_∞v

524

KO⁺

Potassium monoxide cation

³Σ

C_∞v

525

NaS

Sodium sulfide

²Π

C_∞v

526

CuO

Copper Monoxide

²Π

C_∞v

527

BeO

beryllium oxide

¹Σ

C_∞v

528

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

529

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

530

MgO^-

magnesium oxide anion

²Σ

C_∞v

531

MgO⁺

magnesium oxide cation

²Π

C_∞v

532

CaO

Calcium monoxide

¹Σ

C_∞v

533

MgS^-

magnesium sulfide anion

²Σ

C_∞v

534

MgS⁺

magnesium sulfide cation

²Π

C_∞v

535

CaS

Calcium sulfide

¹Σ

C_∞v

536

ZnO

zinc monoxide

¹Σ

C_∞v

537

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

538

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

539

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

540

boron monoxide

²Σ

C_∞v

541

BO^-

boron monoxide anion

¹Σ

C_∞v

542

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

543

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

544

BS^-

boron monosulfide anion

¹Σ

C_∞v

545

BS⁺

boron monosulfide cation

¹Σ

C_∞v

546

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

547

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

548

ScO

Scandium monoxide

²Σ

C_∞v

549

GaO

Gallium monoxide

²Σ

C_∞v

550

BO⁺

boron monoxide cation

¹Σ

C_∞v

551

Carbon monoxide

¹Σ

C_∞v

552

Carbon monoxide

³Π

C_∞v

553

CO^-

carbon monoxide anion

²Π

C_∞v

554

CO⁺

carbon monoxide cation

²Σ

C_∞v

555

carbon monosulfide

¹Σ

C_∞v

556

CS^-

carbon monosulfide anion

²Π

C_∞v

557

CS⁺

carbon monosulfide cation

²Σ

C_∞v

558

SiO^-

silicon monoxide anion

²Π

C_∞v

559

SiO⁺

silicon monoxide cation

²Σ

C_∞v

560

SiS^-

silicon monosulfide anion

²Π

C_∞v

561

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

562

TiO

Titanium monoxide

³Δ

C_∞v

563

CSe

Carbon monoselenide

¹Σ

C_∞v

564

CSe^-

Carbon monoselenide anion

²Π

C_∞v

565

GeO

Germanium monoxide

¹Σ

C_∞v

566

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

567

GeS

Germanium monosulfide

¹Σ

C_∞v

568

SiSe

Silicon Monoselenide

569

SiSe⁺

Silicon Monoselenide cation

570

Nitric oxide

²Π

C_∞v

571

NO^-

nitric oxide anion

³Σ

C_∞v

572

NO^-

nitric oxide anion

¹Δ

C_∞v

573

NO⁺

nitric oxide cation

¹Σ

C_∞v

574

Mononitrogen monosulfide

²Π

C_∞v

575

NS^-

nitrogen sulfide anion

³Σ

C_∞v

576

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

577

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

578

Phosphorus monoxide

²Π

C_∞v

579

PO^-

phosphorus monoxide anion

³Σ

C_∞v

580

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

581

phosphorus sulfide

²Σ

C_∞v

582

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

583

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

584

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

585

Vanadium monoxide

⁴Σ^-

586

AsO

Arsenic monoxide

²Π

C_∞v

587

NSe

Nitrogen monoselenide

²Π

C_∞v

588

AsS

Arsenic monosulfide

²Π

C_∞v

589

PSe

Phosphorus monoselenide

²Π

C_∞v

590

AsSe

Arsenic monoselenide

²Π

C_∞v

591

O₂

Oxygen diatomic

³Σ_g

D_∞h

592

O₂

Oxygen diatomic

¹Δ_g

D_∞h

593

O₂^-

oxygen diatomic anion

²Π

D_∞h

594

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

595

Sulfur monoxide

³Σ

C_∞v

596

Sulfur monoxide

¹Σ

C_∞v

597

SO^-

sulfur monoxide anion

²Π

C_∞v

598

SO⁺

sulfur monoxide cation

²Π

C_∞v

599

S₂

Sulfur diatomic

³Σ_g

D_∞h

600

S₂

Sulfur diatomic

¹Σ

D_∞h

601

S₂^-

sulfur diatomic anion

²Π

D_∞h

602

S₂⁺

sulfur diatomic cation

²Π

D_∞h

603

SeO

Selenium monoxide

³Σ

C_∞v

604

SeO

Selenium monoxide

¹?

C_∞v

605

SeO^-

selenium monoxide anion

²Π

C_∞v

606

SeO⁺

selenium monoxide cation

²Π

C_∞v

607

SeS

Selenium monosulfide

³Σ

C_∞v

608

SeS^-

selenium monosulfide anion

²Π

C_∞v

609

Se₂

Selenium diatomic

³Σ_g

D_∞h

610

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

611

Se₂^-

selenium diatomic anion

²Π

D_∞h

612

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

613

LiOH

lithium hydroxide

¹Σ

C_∞v

614

KOH

Potassium hydroxide

¹Σ

C_∞v

615

BeOH

beryllium monohydroxide

²A^'

C_s

616

BeOH

beryllium monohydroxide

²Σ

C_∞v

617

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

618

HBO

Boron hydride oxide

¹Σ

C_∞v

619

COH

Hydroxymethylidyne

620

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

621

HCO^-

formyl anion

¹A^'

C_s

622

HCO⁺

Formyl cation

¹Σ

C_∞v

623

HCS

Thioformyl radical

²A^'

C_s

624

HCS^-

Thioformyl anion

¹A^'

C_s

625

HCS⁺

Thioformyl cation

¹Σ

C_∞v

626

HNO^-

Nitrosyl hydride anion

²A^"

C_s

627

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

628

NOH

Hydroxyimidogen

³A^"

C_s

629

NOH⁺

O-protonated nitric oxide

²A^'

C_s

630

HNS

Sulfur imide

¹A^'

C_s

631

HNS^-

Sulfur imide anion

²A

C_s

632

HO₂

Hydroperoxy radical

²A^"

C_s

633

HO₂^-

Hydroperoxy anion

¹A^'

C_s

634

HO₂⁺

Hydroperoxy cation

³A^"

C_s

635

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

636

HSO⁺

Sulfur Monoxide, S-protonated

637

SOH

Sulfur Hydroxide

638

SOH⁺

Sulfur Monoxide, protonated

639

HS₂

Thiosulfeno radical

²A^"

C_s

640

H₂CO

Formaldehyde

¹A₁

C_2v

641

H₂CO^-

formaldehyde anion

²A^'

C_s

642

H₂CO^-

formaldehyde anion

643

H₂CO⁺

formaldehyde cation

²B₂

C_2v

644

HOCH

hydroxycarbene

¹A^'

CS trans

645

HOCH

hydroxycarbene

¹A^'

CS cis

646

H₂CS

Thioformaldehyde

¹A₁

C_2v

647

H₂CS^-

thioformaldehyde anion

648

H₂CS^-

thioformaldehyde anion

649

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

650

H₂NO

nitroxide

²B₁

C_2v

651

H₂NO

nitroxide

²A^'

C_s

652

H₂O₂

Hydrogen peroxide

¹A

C₂

653

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

654

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

655

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

656

H₂OO

water oxide

657

HOSH

hydrogen thioperoxide

658

H₂S₂

Disulfane

¹A

C₂

659

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

660

CH₂OH

Hydroxymethyl radical

²A

C₁

661

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

662

CH₃O^-

methoxy anion

¹A₁

C_3v

663

CH₃O⁺

Methoxy cation

³A₁

C_3v

664

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

665

NH₂OH

hydroxylamine

¹A^'

C_s

666

NH₂OH⁺

Hydroxylamine cation

667

NH₃O

Ammonia Oxide

¹A₁

C_3v

668

H₂POH

Phosphinous acid

¹A₁^'

CS trans

669

H₂POH

Phosphinous acid

¹A₁^'

CS cis

670

H₃PO

Phosphine oxide

¹A₁

C_3v

671

NH₂SH

Thiohydroxylamine

672

NH₂SH

Thiohydroxylamine

673

NH₃S

sulfidoazane

674

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

675

CH₃OH

Methyl alcohol

¹A^'

C_s

676

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

677

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

678

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

679

CH₃OH⁺

Methyl alcohol cation

²A

C₁

680

CH₃SH

Methanethiol

¹A^'

C_s

681

CH₃SH⁺

Methanethiol cation

²A^"

C_s

682

SiH₃OH

silanol

683

CH₃SeH

Methane selenol

¹A^'

C_s

684

NH₂OH₂⁺

protonated hydroxylamine

685

NH₃OH⁺

N-protonated hydroxylamine

686

H₂OH₂O

water dimer

¹A^'

C_s

687

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

688

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

689

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

690

LiF

lithium fluoride

¹Σ

C_∞v

691

LiCl

lithium chloride

¹Σ

C_∞v

692

LiCl^-

lithium chloride anion

²Σ

C_∞v

693

LiCl⁺

lithium chloride cation

²Π

C_∞v

694

NaF

sodium fluoride

¹Σ

C_∞v

695

NaF^-

sodium fluoride anion

²Σ

C_∞v

696

NaF⁺

sodium fluoride cation

²Σ

C_∞v

697

Potassium Fluoride

¹Σ

C_∞v

698

NaCl

Sodium Chloride

¹Σ

C_∞v

699

NaCl^-

sodium chloride anion

²Σ

C_∞v

700

NaCl⁺

sodium chloride cation

²Π

C_∞v

701

KCl

Potassium Chloride

¹Σ

C_∞v

702

CuF

Copper monofluoride

¹Σ

C_∞v

703

LiBr

Lithium Bromide

¹Σ

C_∞v

704

LiBr^-

lithium bromide anion

²Σ

C_∞v

705

LiBr⁺

lithium bromide cation

²Π

C_∞v

706

CuCl

Copper monochloride

¹Σ

C_∞v

707

NaBr

Sodium Bromide

¹Σ

C_∞v

708

NaBr^-

sodium bromide anion

²Σ

C_∞v

709

NaBr⁺

sodium bromide cation

²Π

C_∞v

710

KBr

Potassium Bromide

¹Σ

C_∞v

711

LiI

Lithium Iodide

712

NaI

Sodium Iodide

713

LiF^-

lithium fluoride anion

²Σ

C_∞v

714

LiF⁺

lithium fluoride cation

²Π

C_∞v

715

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

716

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

717

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

718

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

719

CaF

Calcium monofluoride

²Σ

C_∞v

720

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

721

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

722

CaCl

calcium monochloride

²Σ

C_∞v

723

TiCl

Titanium Monochloride

⁴Σ

C_∞v

724

ZnF

Zinc monofluoride

²Σ

C_∞v

725

ZnCl

Zinc monochloride

²Σ

C_∞v

726

CaBr

Calcium monobromide

727

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

728

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

729

Boron monofluoride

¹Σ

C_∞v

730

BF^-

Boron monofluoride anion

²Π

C_∞v

731

BF⁺

Boron monofluoride cation

²Σ

C_∞v

732

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

733

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

734

BCl^-

boron monochloride anion

²Π

C_∞v

735

BCl⁺

boron monochloride cation

²Σ

C_∞v

736

AlCl

Aluminum monochloride

¹Σ

C_∞v

737

AlCl^-

aluminum monochloride anion

²Π

C_∞v

738

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

739

ScF

Scandium monofluoride

¹Σ

C_∞v

740

BBr

Boron monobromide

¹Σ

C_∞v

741

GaF

Gallium monofluoride

¹Σ

C_∞v

742

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

743

AlBr

Aluminum monobromide

744

GaCl

Gallium monochloride

¹Σ_G

C_∞v

745

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

746

Fluoromethylidyne

²Π

C_∞v

747

CF^-

carbon monofluoride anion

³Σ

C_∞v

748

CF^-

carbon monofluoride anion

¹Σ

C_∞v

749

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

750

CCl^-

carbon monochloride anion

³Σ

C_∞v

751

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

752

SiF

silicon monofluoride

²Π

C_∞v

753

SiF^-

silicon monofluoride anion

³Σ

C_∞v

754

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

755

SiCl^-

silicon monochloride anion

³Σ

C_∞v

756

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

757

CBr

Carbon monobromide

²Π

C_∞v

758

GeF

Germanium monofluoride

²Π

C_∞v

759

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

760

GeCl

Germanium monochloride

²Π

C_∞v

761

GeCl⁺

Germanium monochloride cation

762

SiBr

Silicon monobromide

²Π

C_∞v

763

SiBr⁺

Silicon monobromide cation

764

nitrogen fluoride

¹Σ

C_∞v

765

NF^-

nitrogen monofluorine anion

²Π

C_∞v

766

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

767

NCl

nitrogen monochloride

³Σ

C_∞v

768

NCl

nitrogen monochloride

¹Σ

C_∞v

769

NCl^-

nitrogen monochloride anion

²Π

C_∞v

770

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

771

phosphorus monofluoride

¹Δ

C_∞v

772

PF^-

phosphorus monofluoride anion

²Π

C_∞v

773

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

774

PCl

phosphorus chloride

¹Σ

C_∞v

775

PCl^-

phosphorus monochloride anion

²Π

C_∞v

776

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

777

AsF

Arsenic monofluoride

³Σ

C_∞v

778

AsF

Arsenic monofluoride

¹Δ

C_∞v

779

NBr

nitrogen monobromide

³Σ^-

C_∞v

780

AsCl

Arsenic monochloride

³Σ

C_∞v

781

PBr

Phosphorus monobromide

782

Oxygen monofluoride

²Π

C_∞v

783

FO^-

flourine oxide anion

¹Σ

C_∞v

784

FO⁺

fluorine monoxide cation

³Σ

C_∞v

785

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

786

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

787

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

788

Monosulfur monofluoride

²Π

C_∞v

789

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

790

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

791

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

792

SCl

sulfur monochloride

²Π

C_∞v

793

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

794

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

795

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

796

BrO

Bromine monoxide

²Π

C_∞v

797

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

798

SeF

Selenium monofluoride

²Π

C_∞v

799

SeCl

Selenium monochloride

²Π

C_∞v

800

Iodine monoxide

801

BrCl

Bromine monochloride

¹Σ

C_∞v

802

F₂

Fluorine diatomic

¹Σ_g

D_∞h

803

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

804

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

805

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

806

ClF^-

clorine monofluoride anion

²Σ

C_∞v

807

ClF⁺

clorine monofluoride cation

²Π

C_∞v

808

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

809

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

810

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

811

BrF

Bromine monofluoride

¹Σ

C_∞v

812

BrF^-

bromine fluoride anion

²Σ

C_∞v

813

BrF⁺

bromine fluoride cation

²Π

C_∞v

814

BrCl^-

bromine chloride anion

²Σ

C_∞v

815

BrCl⁺

bromine chloride cation

²Π

C_∞v

816

Iodine monofluoride

¹Σ

C_∞v

817

Br₂

Bromine diatomic

¹Σ_g

D_∞h

818

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

819

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

820

ICl

Iodine monochloride

¹Σ

C_∞v

821

IBr

Iodine monobromide

¹Σ

C_∞v

822

I₂

Iodine diatomic

¹Σ_g

D_∞h

823

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

824

HCF

Fluoromethylene

¹A^'

C_s

825

HCF

Fluoromethylene

³A^"

C_s

826

HCCl

Chloromethylene

¹A^'

C_s

827

HCCl

Chloromethylene

³A^"

C_s

828

CHBr

bromomethylene

¹A^'

C_s

829

CHBr

bromomethylene

³A^"

C_s

830

HOCl

hypochlorous acid

¹A^'

C_s

831

HOCl⁺

hypochlorous acid cation

832

HOBr

Hypobromous acid

¹A^'

C_s

833

HOBr⁺

Hypobromous acid cation

²A^"

C_s

834

F₂H⁺

Fluorine, protonated

¹A^'

C_s

835

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

836

ClFH⁺

Chlorine fluoride, F-protonated

837

FClH⁺

Chlorine fluoride, Cl-protonated

838

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

839

CH₂Br

bromomethyl radical

²A^'

C_s

840

CH₂Br

bromomethyl radical

841

CH₂F

fluoromethyl radical

²A

C_s

842

CH₂F⁺

fluoromethyl cation

843

CH₂Cl⁺

chloromethyl cation

844

CH₂Cl

chloromethyl radical

²A^'

C_s

845

CH₂Cl

chloromethyl radical

²B₁

C_2v

846

NH₂F

monofluoroamine

¹A^'

C_s

847

NH₂Cl

chloramine

¹A^'

C_s

848

CH₃F⁺

methyl fluoride cation

849

CD₃F

methylfluoride-d3

¹A₁

C_3v

850

CH₃F

Methyl fluoride

¹A₁

C_3v

851

CD₃Cl

methyl chloride d3

¹A₁

C_3v

852

CH₃Cl

Methyl chloride

¹A₁

C_3v

853

SiH₃Cl

chlorosilane

¹A₁

C₁

854

CH₃Br

methyl bromide

¹A₁

C_3v

855

NH₃Cl⁺

protonated monochloroammonia

856

CH₃ClH⁺

methyl chloride, protonated

857

NH₄Cl

Ammonium chloride

858

LiNe⁺

Lithium Neon cation

859

Ne₂

Neon diatomic

¹Σ_g

D_∞h

860

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

861

Ar₂

Argon diatomic

¹S_g

D_∞h

862

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

863

Li₃

Lithium trimer

²B₂

C_2v

864

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

865

C₃

carbon trimer

¹Σ_g

D_∞h

866

C₃

carbon trimer

¹A₁

C_2v

867

C₃H₃

cyclopropenyl radical

²A^'

C_s

868

C₃H₃^-

Propargyl anion

¹A^'

C_s

869

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

870

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

871

C₃H₄

cyclopropene

¹A₁

C_2v

872

CH₃CCH

propyne

¹A^'

C_3v

873

C₃H₅

Allyl radical

²A₂

C_2v

874

C₃H₅

Allyl radical

²A^"

C_s

875

C₃H₅⁺

Allyl cation

¹A₁

C_2v

876

CH₃CHCH

1-propenyl radical

²A^'

C_s

877

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

878

C₃H₆

Cyclopropane

¹A₁^'

D_3h

879

CH₂CHCH₃

Propene

¹A^'

C_s

880

C₃H₇

n-Propyl radical

²A^"

C₁

881

C₃H₇⁺

cyclopropane, protonated

882

CH₃CHCH₃

Isopropyl radical

²A

C₂

883

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

884

C₃H₈

Propane

¹A₁

C_2v

885

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

886

Si₃H₈

trisilane

887

LiCN

lithium cyanide

¹Σ

C*V LiCN

888

LiCN

lithium cyanide

¹A^'

C_s

889

LiCN

lithium cyanide

¹Σ

C*V LiNC

890

NaCN

Sodium Cyanide

¹Σ

C_∞v

891

NaCN

Sodium Cyanide

¹A

C_s

892

NaCN

Sodium Cyanide

¹Σ

C_∞v

893

KCN

Potassium cyanide

¹Σ

C_∞v

894

KCN

Potassium cyanide

¹Σ

C_∞v

895

KCN

Potassium cyanide

¹A^'

C_s

896

ZnCN

Zinc monocyanide

²Σ

C_∞v

897

ZnNC

Zinc isocyanide

²Σ

C_∞v

898

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

899

NCN

Cyanoimidogen

³Σ_g

D_∞h

900

NCN

Cyanoimidogen

¹Σ_g

D_∞h

901

N₃

azide radical

²Π_g

D_∞h

902

N₃^-

azide anion

¹Σ_G

D_∞h

903

N₃⁺

azide cation

³Σ_g

D_∞h

904

N₃⁺

azide cation

³Σ

C_∞v

905

HCCN

cyanomethylene

³A^"

C_s

906

HCCN

cyanomethylene

³Σ

C_∞v

907

HCCN

cyanomethylene

908

HN₃

hydrogen azide

¹A^'

C_s

909

HN₃⁺

Hydrazoic acid cation

910

HNCNH

diiminomethane

¹A

C₂

911

CH₂N₂

diazirine

¹A₁

C_2v

912

CH₂NN

diazomethane

¹A₁

C_2v

913

NH₂CN

cyanamide

¹A₁

C_2v

914

HNNNH⁺

1,2-Triazadienium

915

CH₃CN

Acetonitrile

¹A₁

C_3v

916

CH₃CN^-

acetonitrile anion

²E

C_3v

917

CH₃CN^-

acetonitrile anion

²A^'

C_s

918

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

919

CH₃NC

methyl isocyanide

¹A₁

C_3v

920

CHNCH₂

2H-Azirine

921

CHNHCH

1H-Azirine

922

H₂CCNH

Ethenimine

923

H₂CNCH

methyleneaminomethylene

924

HCCNH₂

Ethynamine

925

HCNCH₂⁺

2H-Azirine cation

926

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

927

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

928

NH₂CNH⁺

cyanamide, cn protonated

929

NH₃CN⁺

cyanamide, amine protonated

930

CH₂CHNH

vinylazine

²A^"

CS cis

931

CH₂CHNH

vinylazine

²A^"

CS trans

932

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

933

NHCHNH₂

aminomethanimine

¹A

C₁

934

CH₂CHNH₂

aminoethene

¹A

C₁

935

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

936

CH₃CHNH

ethanimine

¹A^'

CS NH up

937

CH₃CHNH

ethanimine

¹A^'

CS NH down

938

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

939

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

940

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

941

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

942

CH₃CH₂NH₂

Ethylamine

943

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

944

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

945

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

946

Li₂O

dilithium oxide

¹Σ_g

D_∞h

947

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

948

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

949

Li₂S

dilithium sulfide

¹A₁

C_2v

950

Na₂O

disodium monoxide

¹Σ_g

Linear

951

Na₂O

disodium monoxide

¹A₁

C_2v

952

Na₂S

Sodium sulfide

953

Na₂S

Sodium sulfide

954

NaO₂

Sodium superoxide

955

CCO

Dicarbon monoxide

³Σ

C_∞v

956

CCO

Dicarbon monoxide

¹Π

C_∞v

957

CNO^-

fulminate

¹Σ

C_∞v

958

NCO

isocyanato radical

²Π

C_∞v

959

NCO^-

cyanate

¹Σ

C_∞v

960

SCN

thiocyanato radical

²Π

C_∞v

961

SCN^-

thiocyanide anion

¹Σ

C_∞v

962

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

963

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

964

N₂O

Nitrous oxide

¹Σ

C_∞v

965

N₂O^-

Nitrous oxide anion

²A^'

C_s

966

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

967

NNS

Nitrogen sulfide

¹Σ

C_∞v

968

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

969

CO₂

Carbon dioxide

¹Σ_g

D_∞h

970

CO₂^-

Carbon dioxide anion

²A₁

C_2v

971

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

972

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

973

OCS

Carbonyl sulfide

¹Σ

C_∞v

974

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

975

CS₂

Carbon disulfide

¹Σ_g

D_∞h

976

CS₂^-

Carbon disulfide anion

²A₁

C_2v

977

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

978

TiO₂

Titanium dioxide

¹A₁

C_2v

979

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

980

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

981

OCSe

Carbonyl selenide

¹Σ

C_∞v

982

SCSe

Carbon sulfide selenide

983

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

984

CSe₂

Carbon diselenide

¹A₁

D_∞h

985

NO₂

Nitrogen dioxide

²A₁

C_2v

986

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

987

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

988

NSO

sulfinyl amidogen

989

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

990

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

991

SNO

Nitrogen oxide sulfide

992

AsO₂

Aresenic dioxide

²A₁

C_2v

993

O₃

Ozone

¹A₁

C_s

994

O₃^-

Ozone anion

²B₁

C_2v

995

SO₂

Sulfur dioxide

¹A₁

C_2v

996

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

997

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

998

S₃

Sulfur trimer

¹A₁

C_2v

999

S₃

Sulfur trimer

1000

S₃^-

Sulfur trimer anion

²B₁

C_2v

1001

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1002

SeO₂

Selenium dioxide

¹A₁

C_2v

1003

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

1004

HCCO

ketenyl radical

²Π

C_∞v

1005

HCCO

ketenyl radical

²A^"

C_s

1006

HCNO

fulminic acid

¹Σ

C_∞v

1007

HCNO

fulminic acid

¹A^'

C_s

1008

HNCS

Isothiocyanic acid

1009

HNCS

Isothiocyanic acid

1010

HSCN

thiocyanic acid

¹A^'

C_s

1011

HCO₂^-

formate anion

¹A₁

C_2v

1012

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

1013

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

1014

HCOO

formate neutral radical

²A^'

C_s

1015

HOCO

Hydrocarboxyl radical

¹A^'

cis

1016

HOCO

Hydrocarboxyl radical

¹A^'

trans

1017

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1018

HNO₂

Nitrous acid

¹A^'

C_s

1019

HNO₂⁺

nitrous acid cation

²A^'

C_s

1020

O₃H⁺

protonated ozone

¹A^'

C_s

1021

O₃H⁺

protonated ozone

1022

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1023

C₂H₂O

Oxirene

¹A₁

C_2v

1024

CH₂CO

Ketene

¹A₁

C_2v

1025

CH₂CO⁺

Ketene cation

²B₁

C_2v

1026

HCCOH

ethynol

¹A^'

C_s

1027

CH₂CS

Thioketene

1028

Be(OH)₂

Beryllium hydroxide

1029

Be(OH)₂

Beryllium hydroxide

1030

Be(OH)₂

Beryllium hydroxide

1031

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1032

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1033

NH₂NO

Nitrosamide

¹A

C₁

1034

CH₂O₂

Dioxirane

¹A₁

C_2v

1035

H₂COO

Dioxymethyl radical

²A^'

C_s

1036

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1037

HCOOH

Formic acid

¹A^'

C_s

1038

HCOOH

Formic acid

1039

H₂O₃

Hydrogen trioxide

¹A

C₂

1040

HSSSH

trisulfane

¹A

C₂

1041

HSSSH

trisulfane

¹A^'

C_s

1042

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1043

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1044

BH₃CO

Borane carbonyl

¹A₁

C_3v

1045

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1046

CH₂CHO

Vinyloxy radical

²A^"

C_s

1047

CH₂COH⁺

ketene, protonated

1048

CH₃CO

Acetyl radical

²A^'

C_s

1049

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1050

CH₂NOH

formaldoxime

¹A^'

C_s

1051

CH₃NO

nitrosomethane

¹A^'

C_s

1052

CHONH₂

formamide

¹A^'

Planar

1053

CHONH₂

formamide

¹A

Non-Planar

1054

CNOH₃

1,2-oxaziridine

¹A

C₁

1055

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1056

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1057

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1058

CHSNH₂

thioformamide

1059

NHCHSH

Methanimidothioic acid

1060

CH₂OOH

CH2OOH radical

²A

C₁

1061

CH₃OO

methylperoxy radical

²A^"

C_s

1062

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1063

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1064

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1065

C₂H₄O⁺

ethylene oxide cation

1066

CH₂CHOH

ethenol

¹A^'

C_s

1067

CH₃CHO

Acetaldehyde

¹A^'

C_s

1068

CH₃CHO⁺

acetaldehyde cation

1069

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1070

C₂H₄S

Thiirane

¹A₁

C_2v

1071

CH₂CHSH

Ethenethiol

1072

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1073

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1074

NH₂CHOH⁺

Formamide, O-protonated

1075

CH₂(OH)₂

methanediol

¹A

C₂

1076

CH₃OOH

Methyl peroxide

¹A

C₁

1077

CH₃SSH

Hydrogen methyl disulfide

1078

HSCH₂SH

Methanedithiol

1079

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1080

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1081

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1082

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1083

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1084

CH₃OCH₂

methoxymethyl radical

²A

C₁

1085

NH₂CH₂OH

aminomethanol

1086

CH₃CH₂OH

Ethanol

¹A^'

C_s

1087

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1088

CH₃CH₂SH

ethanethiol

¹A

C₁

1089

CH₃SCH₃⁺

dimethyl sulfide cation

1090

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1091

CuF₂

Copper difluoride

²Π_g

D_∞h

1092

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1093

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1094

FCN

Cyanogen fluoride

¹Σ

C_∞v

1095

BrCN

Cyanogen bromide

¹Σ

C_∞v

1096

ICN

Cyanogen iodide

¹Σ

C_∞v

1097

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1098

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1099

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1100

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1101

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1102

CaBr₂

Calcium dibromide

1103

FCO

Carbonyl fluoride

²A^'

C_s

1104

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1105

ClCO

carbonyl monochloride

²A^'

C_s

1106

BF₂

Boron difluoride radical

²A₁

C_2v

1107

FNS

Thionitrosyl fluoride

¹A^'

C_s

1108

FSN

Thiazyl fluoride

¹A^'

C_s

1109

OPCl

Phosphorus oxychloride

1110

BrNO

Nitrosyl bromide

¹A^'

C_s

1111

INO

Nitrosyl iodide

¹A^'

C_s

1112

CF₂

Difluoromethylene

¹A₁

D_∞h

1113

CF₂

Difluoromethylene

³B₁

C_2v

1114

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1115

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1116

CFCl

chlorofluoromethylene

¹A^'

C_s

1117

SiF₂

Silicon difluoride

¹A₁

C_2v

1118

SiF₂

Silicon difluoride

³B₁

C_2v

1119

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1120

CCl₂

dichloromethylene

¹A₁

C_2v

1121

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1122

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1123

GeF₂

Germanium difluoride

¹A₁

C_2v

1124

GeCl₂

Germanium dichloride

¹A₁

C_2v

1125

CBr₂

dibromomethylene

¹A₁

C_2v

1126

CBr₂

dibromomethylene

³B₁

C_2v

1127

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1128

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1129

ClSO

Sulfur chloride oxide

²A^"

C_s

1130

BrOO

Bromine dioxide

1131

OBrO

Bromine dioxide radical

²B₁

C_2v

1132

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1133

PF₂

Phosphorus difluoride

1134

FClO

chlorosyl fluoride

¹A^'

C_s

1135

ClOF

Chlorine hypofluorite

¹A^'

C_s

1136

SF₂

sulfur difluoride

¹A₁

C_2v

1137

SF₂^-

sulfur difluoride anion

²A^'

C_s

1138

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1139

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1140

SCl₂

Sulfur dichloride

¹A₁

C_2v

1141

BrOCl

Bromine hypochlorite

¹A^'

C_s

1142

BrOBr

Bromine oxide

¹A₁

C_2v

1143

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1144

F₃^-

trifluoride anion

¹Σ

C_∞v

1145

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1146

SFCl

Sulfur chloride fluoride

1147

HCCF

Fluoroacetylene

¹Σ

C_∞v

1148

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1149

HCCCl

Chloroacetylene

¹Σ

C_∞v

1150

HCCBr

bromoacetylene

¹Σ

C_∞v

1151

HFCO

formyl fluoride

¹A^'

C_s

1152

HFCO⁺

formyl fluoride cation

²A^'

C_s

1153

COHCl

Formyl chloride

¹A^'

C_s

1154

COHBr

Formyl bromide

¹A^'

C_s

1155

CHCl₂

dichloromethyl radical

²B₁

C_2v

1156

CHCl₂

dichloromethyl radical

²A^'

C_s

1157

CHF₂

difluoromethyl radical

²A

C_s

1158

CHF₂⁺

difluoromethyl cation

1159

CHFCl

Chlorofluoromethyl radical

1160

CHFCl⁺

Chlorofluoromethyl cation

1161

CHCl₂⁺

dichloromethyl cation

1162

CHBr₂

dibromomethyl radical

1163

HOClO

Chlorous acid

¹A

C₁

1164

HOClO

Chlorous acid

¹A^'

C_s

1165

NHF₂

difluoramine

1166

NHCl₂

dichloroamine

1167

CH₂FCl

fluorochloromethane

¹A^'

C_s

1168

SiH₂F₂

difluorosilane

1169

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1170

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1171

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1172

CH₂FI

fluoroiodomethane

1173

CH₂Br₂

dibromomethane

¹A₁

C_2v

1174

CH₂I₂

Diiodomethane

1175

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1176

CH₃MgBr

Methyl Magnesium Bromide

1177

C₂H₃Br

vinyl bromide

¹A^'

C_s

1178

C₂H₃I

Vinyl iodide

1179

CH₂FOH

fluoromethanol

1180

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1181

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1182

CHClCH₃

1-chloroethyl radical

²A

C₁

1183

C₂H₅F

fluoroethane

¹A^'

C_s

1184

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1185

C₂H₅I

Ethyl iodide

1186

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1187

XeF₂

Xenon difluoride

1188

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1189

C₄

Carbon tetramer

³Σ_g

D_∞h

1190

C₄

Carbon tetramer

1191

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1192

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1193

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1194

C₄H₄

cyclobutadiene

¹A_g

D_2h

1195

C₄H₄

Tetrahedrane

1196

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1197

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1198

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1199

C₄H₈

methylcyclopropane

¹A^'

C_s

1200

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1201

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1202

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1203

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1204

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1205

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1206

Li₃N

trilithium nitride

¹A^'

D_3h

1207

Li₃N

trilithium nitride

¹A₁

C_3v

1208

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1209

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1210

As₄

Arsenic tetramer

¹A₁

T_d

1211

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1212

H₂CNCN

cyanamide, methylene

1213

HNCCNH

Ethenediimine

1214

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1215

CH₃N₃

methyl azide

¹A^'

C_s

1216

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1217

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1218

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1219

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1220

CH₅N₃

Guanidine

¹A

C₁

1221

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1222

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1223

H₂NCHCHNH₂

diaminoethylene

1224

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1225

CH₆N₃⁺

guanidinium

¹A₁

D₃

1226

CH₇N₃

triaminomethane

1227

C₄H₈

cyclobutane

¹A₁

D_2d

1228

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1229

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1230

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1231

N(SiH₃)₃

trisilylamine

1232

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1233

(CH₃)₃NH⁺

protonated trimethyl amine

1234

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1235

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1236

ONNO

NO dimer

¹A₁

cis C2V

1237

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1238

CO₃^--

carbonate

¹A₁^'

D_3h

1239

CS₃^--

Carbonotrithioate

1240

NO₃

Nitrogen trioxide

²B₂

one long, two short

1241

NO₃^-

nitrate anion

¹A₁^'

D_3h

1242

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1243

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1244

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1245

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1246

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1247

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1248

SeO₃

selenium trioxide

¹A₁^'

D_3h

1249

S₄

Sulfur tetramer

1250

S₄

Sulfur tetramer

1251

HCO₃^-

bicarbonate anion

1252

HSO₃

Hydroxysulfonyl radical

²A

C₁

1253

NH₂NO₂

nitramide

¹A^'

C_s

1254

C₃H₂O

Propadienal

1255

C₃H₂O

Propadienal

1256

H₂CO₃

Carbonic acid

¹A₁

C_2v

1257

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1258

H₂SO₃

Sulfurous acid

¹A^'

C_s

1259

CH₃NCO

methylisocyante

1260

HOCH₂CN

cyanomethanol

1261

CH₃COO^-

acetate anion

¹A^'

eclipsed

1262

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1263

CH₃ONO

Methyl nitrite

¹A^'

C₁

1264

NH₂COOH

Carbamic acid

¹A^'

C_s

1265

NH₂COOH

Carbamic acid

¹A

C₁

1266

H₃BO₃

Boric acid

¹A^'

C_3h

1267

H₃AlO₃

Aluminum hydroxide

1268

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1269

CH₂CHCHO

Acrolein

¹A^'

C_s

1270

NH₂CONH₂

Urea

¹A

C₂

1271

NH₂CONH₂

Urea

¹A^'

C_s

1272

NH₂CONH₂

Urea

¹A₁

C_2v

1273

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1274

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1275

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1276

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1277

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1278

CH₂C(OH)NH₂

1-amino vinyl alchohol

1279

CH₃C(OH)=NH

Ethaninidic acid

1280

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1281

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1282

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1283

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1284

CH₃CSNH₂

Ethanethioamide

1285

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1286

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1287

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1288

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1289

C₃H₅OH

Cyclopropanol

¹A

C₁

1290

C₃H₆O

2-Propen-1-ol

¹A

C₁

1291

C₃H₆O

Acetone enol

¹A^'

C_s

1292

C₃H₆O

Oxetane

¹A₁

C_2v

1293

C₃H₆O

Oxetane

¹A^'

C_s

1294

CH₃CH₂CHO

Propanal

¹A^'

C_s

1295

CH₃COCH₃^-

acetone anion

²A^'

C_s

1296

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1297

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1298

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1299

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1300

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1301

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1302

Li₂F₂

Lithium fluoride dimer

1303

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1304

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1305

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1306

FNO₂

Nitryl fluoride

¹A₁

C_2v

1307

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1308

ClONO

chlorine nitrite

¹A^'

CS cis

1309

BrONO

Bromine nitrite

¹A^'

CS trans

1310

CF₂O⁺

Carbonic difluoride cation

1311

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1312

Cl₂CS

Thiophosgene

¹A₁

C_2v

1313

COBr₂

Carbonic dibromide

¹A₁

C_2v

1314

BF₃

Borane, trifluoro-

¹A^'

D_3h

1315

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1316

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1317

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1318

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1319

BF₃⁺

boron trifluoride cation

1320

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1321

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1322

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1323

BCl₃⁺

Boron Trichloride cation

1324

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1325

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1326

BBr₃

Boron tribromide

¹A₁^'

D_3h

1327

ClO₃^-

chlorate anion

¹A₁

C_3v

1328

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1329

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1330

CF₂Cl

difluorochloromethyl radical

1331

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1332

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1333

CFCl₂

dichlorofluoromethyl radical

1334

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1335

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1336

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1337

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1338

CBr₃

tribromomethyl radical

1339

FOOF

Perfluoroperoxide

¹A

C₂

1340

ClO₂F

Chloryl fluoride

¹A^'

C_s

1341

F₂SO

Thionyl Fluoride

¹A^'

C_s

1342

ClOOCl

Dichlorine dioxide

¹A

C₂

1343

FSSF

Difluorodisulfane

¹A

C₂

1344

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1345

SSCl₂

Thiothionyl chloride

1346

SeOCl₂

selenium oxychloride

¹A^'

C_s

1347

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1348

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1349

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1350

NCl₃

nitrogen trichloride

¹A₁

C_3v

1351

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1352

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1353

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1354

NI₃

Nitrogen triiodide

1355

ClSSCl

Disulfur dichloride

¹A

C₂

1356

SF₃

Sulfur trifluoride

²A^'

C_s

1357

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1358

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1359

BrF₃

Bromine trifluoride

¹A₁

C_2v

1360

HClO₃

Chloric Acid

¹A^'

C_s

1361

HClO₃

Chloric Acid

¹A

C₁

1362

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1363

SiHF₃

trifluorosilane

1364

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1365

CDCl₃

trichloromethane-d

¹A₁

C_3v

1366

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1367

CHFClBr

fluorochlorobromomethane

¹A

C₁

1368

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1369

CHBr₂F

dibromofluoromethane

1370

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1371

CHBr₃

bromoform

¹A₁

C_3v

1372

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1373

AsF₃H⁺

Arsenic trifluoride, protonated

1374

C₂H₂F₂

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

¹A_g

C_2h

1375

C₂H₂F₂

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

¹A₁

C_2v

1376

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1377

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1378

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1379

CHBrCHBr

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

1380

CHBrCHBr

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

1381

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1382

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1383

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1384

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1385

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1386

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1387

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1388

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1389

CH₂CHCH₂F

Allyl Fluoride

1390

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1391

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1392

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1393

CH₂FCH₂OH

2-fluoroethanol

1394

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1395

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1396

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1397

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1398

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1399

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1400

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1401

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1402

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1403

B₅H₉

pentaborane9

1404

C₅H₄

pentatetraene

1405

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1406

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1407

C₅H₆

Propellane

¹A₁

D_3h

1408

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1409

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1410

C₅H₈

1,4-Pentadiene

¹A

C₂

1411

C₅H₈

1-pentyne

¹A^'

C_s

1412

C₅H₈

Bicyclo[1.1.1]pentane

1413

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1414

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1415

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1416

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1417

C₃H₂N₂

Malononitrile

¹A₁

C_s

1418

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1419

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1420

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1421

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1422

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1423

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1424

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1425

C₄H₅N

Pyrrole

¹A₁

C_2v

1426

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1427

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1428

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1429

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1430

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1431

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1432

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1433

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1434

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1435

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1436

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1437

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1438

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1439

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1440

PO₄^---

phosphate

¹A₁

T_d

1441

SO₄^--

sulfate

¹A₁

T_d

1442

HOONO₂

peroxy nitric acid

¹A

C₁

1443

HSO₄^-

bisulfate anion

¹A^'

C_s

1444

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1445

CHOCOOH

oxo acetic acid

¹A^'

C_s

1446

CHOOCHO

diformyl ether

1447

H₂SeO₄

Selenic acid

¹A

C₂

1448

C₃H₃NO

Oxazole

¹A^'

C_s

1449

C₃H₃NS

Thiazole

1450

H₃PO₄

Phosphoric Acid

¹A

C₃

1451

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1452

C₄H₄Se

selenophene

1453

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1454

C₃H₄O₂

propenalol

¹A^'

C_s

1455

HOCHCCHOH

allenediol

¹A

C₂

1456

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1457

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1458

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1459

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1460

H₂NCH₂COOH

Glycine

¹A^'

C_s

1461

C₄H₆O

cis-2-butenal

¹A

C_s

1462

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1463

CH₂CHSCHCH₂

Divinyl sulfide

1464

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1465

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1466

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1467

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1468

C₃H₇NO

dimethylformamide

¹A^'

C_s

1469

C₄H₈O

Cyclobutanol

¹A^'

C₁

1470

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1471

C₄H₁₀O

1-Butanol

¹A^'

C_s

1472

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1473

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1474

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1475

C₄H₉SH

1-Butanethiol

1476

ClONO₂

Chlorine nitrate

¹A^'

C_s

1477

BrONO₂

Bromine nitrate

¹A^'

C_s

1478

ClO₄^-

perchlorate anion

¹A₁

T_d

1479

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1480

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1481

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1482

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1483

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1484

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1485

CBrCl₂F

bromodichlorofluoromethane

1486

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1487

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1488

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1489

CBr₂ClF

dibromochlorofluoromethane

1490

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1491

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1492

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1493

CBr₄

Carbon tetrabromide

¹A₁

T_d

1494

CI₄

tetraiodomethane

1495

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1496

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1497

SeF₄

Selenium tetrafluoride

1498

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1499

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1500

HClO₄

perchloric acid

¹A

C_s

1501

CF₃OH

trifluoromethanol

¹A^'

C_s

1502

CH₂ClCCCl

1,3-dichloropropyne

1503

CHCl₂CCH

3,3-dichloropropyne

1504

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1505

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1506

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1507

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1508

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1509

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1510

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1511

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1512

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1513

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1514

XeF₄

Xenon tetrafluoride

1515

C₂H₂N₂O

Furazan

1516

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1517

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1518

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1519

C₆H₄

Benzyne

¹A₁

C_2v

1520

C₆H₅

phenyl

²A₁

C_2v

1521

C₆H₅^-

phenyl anion

¹A₁

C_2v

1522

C₆H₆

Prismane

1523

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1524

C₆H₆

Benzvalene

¹A₁

C_2v

1525

C₆H₆

Dewar Benzene

1526

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1527

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1528

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1529

C₆H₈

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

¹A^'

C_2h

1530

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1531

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1532

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1533

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1534

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1535

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1536

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1537

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1538

C₆H₁₂

Cyclohexane

¹A

twist boat

1539

C₆H₁₂

hex-1-ene

¹A^'

C_s

1540

N₃P₃

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

1541

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1542

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1543

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1544

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1545

C₆H₆

Fulvene

¹A₁

C_2v

1546

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1547

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1548

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1549

C₃H₂O₃

vinylene carbonate

1550

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1551

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1552

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1553

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1554

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1555

C₅H₆O

2H-Pyran

1556

C₅H₆O

3-Methylfuran

¹A^'

C_s

1557

C₅H₆O

Pentadienal

1558

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1559

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1560

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1561

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1562

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1563

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1564

C₅H₈O

Cyclopentanone

¹A

C₂

1565

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1566

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1567

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1568

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1569

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1570

C₄F₂

difluorobutadiyne

1571

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1572

C₂ClF₃

Ethene, chlorotrifluoro-

1573

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1574

CFClCClF

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

¹A_G

C_2h

1575

CFClCFCl

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

¹A₁

C_2v

1576

C₂Br₄

tetrabromoethene

1577

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1578

SiF₅^-

silicon pentafluoride anion

1579

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1580

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1581

SF₅

Sulfur pentafluoride

²A₁

C_4v

1582

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1583

BrF₅

bromine pentafluoride

¹A₁

C_4v

1584

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1585

IF₅

pentafluoroiodine

1586

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1587

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1588

CHFClCHClF

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

¹A_G

C_i

1589

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1590

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1591

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1592

CHFClCHFCl

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

¹A

C₂

1593

CHCl₂CHCl₂

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

1594

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1595

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1596

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1597

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1598

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1599

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1600

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1601

C₇H₈

Norbornadiene

¹A₁

C_2v

1602

C₇H₁₄

cycloheptane

¹A

C₂

1603

C₇H₁₆

heptane

¹A₁

C_2v

1604

CH(CN)₃

tricyanomethane

1605

C₆H₁₅N

triethylamine

¹A

C₃

1606

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1607

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1608

C₅H₄O₂

furfural

¹A^'

OCCO trans

1609

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1610

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1611

C₇H₁₀

Norbornene

1612

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1613

F₂CCCF₂

tetrafluoroallene

1614

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1615

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1616

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1617

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1618

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1619

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1620

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1621

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1622

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1623

C₈H₆

Calicene

¹A₁

C_2v

1624

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1625

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1626

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1627

S₄N₄

Tetrasulfur tetranitride

1628

S₈

Octasulfur

¹A₁

D_4d

1629

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1630

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1631

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1632

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1633

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1634

CF₂ClCF₂Cl

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

¹A_g

C_2h

1635

CF₂ClCFCl₂

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

¹A

C₁

1636

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1637

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1638

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1639

C₆H₄Cl₂

1,4-dichlorobenzene

1640

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1641

C₉H₈

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

¹A₁

D_2d

1642

C₉H₂₀

Nonane

¹A₁

C_2v

1643

C(CN)₄

tetracyanomethane

¹A₁

T_d

1644

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1645

CH₃COC₆H₅

acetophenone

¹A

C₁

1646

C₃Cl₃N₃

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

¹A₁^'

D_3h

1647

C₃F₆

hexafluoropropene

1648

C₁₀H₈

Azulene

¹A₁

C_2v

1649

C₁₀H₈

naphthalene

¹A_g

D_2h

1650

C₁₀H₁₀

bullvalene

1651

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1652

C₁₀H₂₂

Decane

¹A_G

C_2h

1653

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1654

C₄F₆

perfluorobutadiene

¹A

C₂

1655

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1656

C₁₂H₈

biphenylene

¹A_g

D_2h

1657

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1658

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Zn^-	Zinc atom anion	zn-
5	Zn⁺	Zinc atom cation	zn+
6	Ti^-	Titanium atom anion	ti-
7	Ti⁺	Titanium atom cation	ti+
8	Sn	Tin atom	sn
9	Sn⁺	Tin cation	sn+
10	SnH₄	Stannane	snh4
11	Sb	Antimony atom	sb
12	SbH	Antimony monohydride	sbh
13	SbH₃	Stibine	sbh3
14	AsH₄⁺	Arsonium	ash4+
15	Cr	Chromium atom	cr
16	Te⁺	Tellurium atom cation	te+
17	TeH	Telluryl radical	teh
18	H₂Te	Hydrogen Telluride	h2te
19	Mn	Manganese atom	mn
20	HI	Hydrogen iodide	hi
21	HI⁺	Hydrogen iodide cation	hi+
22	H₂I⁺	Iodonium	h2i+
23	Fe	Iron atom	fe
24	Co	Cobalt atom	cobalt
25	Ni	Nickel atom	ni
26	Al₂	Aluminum diatomic	al2
27	BC⁺	boron monocarbide cation	bc+
28	SiC^-	silicon monocarbide anion	sic-
29	Si₂H₂	disilyne	si2h2
30	CH₃SiH₃	methyl silane	ch3sih3
31	BeN⁺	Beryllium mononitride cation	ben+
32	CP	Carbon monophosphide	cp
33	SiN	Silicon nitride	sin
34	TiN	Titanium mononitride	tin
35	PN	Phosphorus mononitride	pn
36	SbN	Antimony nitride	sbn
37	HCP	Phosphaethyne	hcp
38	HCP⁺	Phosphaethyne cation	hcp+
39	HPO	Hydrogen phosphorus oxide	hpo
40	H₂NN	Isodiazene	h2nn
41	P₂H₄	Diphosphine	p2h4
42	CH₃PH₂	Methyl phosphine	ch3ph2
43	LiO^-	lithium oxide anion	lio-
44	LiSe	Lithium monoselenide	lise
45	BeS	beryllium sulfide	bes
46	MgO	magnesium oxide	mgo
47	MgS	magnesium sulfide	mgs
48	AlO	Aluminum monoxide	alo
49	BS	boron sulfide	bs
50	AlS	Aluminum sulfide	als
51	GaS	Gallium monosulfide	gas
52	SiO	Silicon monoxide	sio
53	SiS	silicon monosulfide	sis
54	CSe⁺	Carbon monoselenide cation	cse+
55	GeSe	Germanium monoselenide	gese
56	O₂^--	dioxygen dianion	o2--
57	SeS⁺	selenium monosulfide cation	ses+
58	TeO	Tellurium monoxide	teo
59	Te₂	Tellurium diatomic	te2
60	NaOH	sodium hydroxide	naoh
61	MgOH	magnesium hydroxide	mgoh
62	HBS	hydrogen boron sulfide	hbs
63	HCO	Formyl radical	hco
64	HNO	Nitrosyl hydride	hno
65	H₂CSe	Selenoformaldehyde	h2cse
66	H₂Se₂	hydrogen diselenide	h2se2
67	CH₃O	Methoxy radical	ch3o
68	CH₃S	thiomethoxy	ch3s
69	H₂ONH₃	Water Ammonia Dimer	h2onh3
70	KI	Potassium Iodide	ki
71	BeF	Beryllium monofluoride	bef
72	BeCl	beryllium monochloride	becl
73	MgF	Magnesium monofluoride	mgf
74	MgCl	magnesium monochloride	mgcl
75	ZnF^-	Zinc monofluoride anion	znf-
76	ZnF⁺	Zinc monofluoride cation	znf+
77	AlF	Aluminum monofluoride	alf
78	BCl	boron monochloride	bcl
79	AlI	Aluminum monoiodide	ali
80	GaBr	Gallium monobromide	gabr
81	CCl	carbon monochloride	ccl
82	SiCl	Clorosilylidyne	sicl
83	NF	nitrogen fluoride	nf
84	PF	phosphorus monofluoride	pf
85	PCl	phosphorus chloride	pcl
86	SbF	Antimony monofluoride	sbf
87	SbCl	Antimony monochloride	sbcl
88	ClO	Monochlorine monoxide	clo
89	BrO⁺	Bromine monoxide cation	bro+
90	SBr	Sulfur monobromide radical	sbr
91	SBr⁺	Sulfur monobromide cation	sbr+
92	SeBr	Selenium monobromide	sebr
93	HSiF	fluorosilylene	hsif
94	HSiCl	Chlorosilylene	hsicl
95	HSiBr	monobromosilylene	hsibr
96	HOF	Hypofluorous acid	hfo
97	DOCl	Hypochlorous acid-d	docl
98	HOI	Hypoiodous acid	hoi
99	FHF	Hydrogen difluoride	fhf
100	H₂F₂	Hydrogen fluoride dimer	h2f2
101	CH₃Cl⁺	Methyl chloride cation	ch3cl+
102	SiH₃F	monofluorosilane	sih3f
103	GeH₃F	monofluorogermane	geh3f
104	GeH₃Cl	monochlorogermane	geh3cl
105	SiH₃Br	bromosilane	sih3br
106	CH₃I	methyl iodide	ch3i
107	SiH₃I	Silyl Iodide	sih3i
108	C₃⁺	carbon trimer cation	c3+
109	SiC₂	Silicon dicarbide	sic2
110	C₃H₃	Propargyl radical	propargyl
111	CH₂CCH₂	allene	allene
112	CuCN	Copper cyanide	cucn
113	AlCN	Aluminum monocyanide	alcn
114	AlNC	Aluminum isocyanide	alnc
115	CNN	Diazocarbene	cnn
116	HCNN	diazomethyl radical	hcnn
117	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
118	C₂H₅N	Aziridine	c2h5n
119	NH₂BHNH₂	diaminoborane	nh2bhnh2
120	CH₃NHCH₃	Dimethylamine	ch3nhch3
121	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
122	LiO₂	Lithium dioxide	lio2
123	BO₂	Boron dioxide	bo2
124	SiO₂	silicon dioxide	sio2
125	SCTe	Carbon sulfide Telluride	scte
126	PO₂	Phosphorus dioxide	po2
127	O₃⁺	Ozone cation	o3+
128	SSO	Disulfur monoxide	sso
129	TeO₂	Tellurium Dioxide	teo2
130	CS₂H⁺	Carbon disulfide, protonated	cs2h+
131	HNCO	Isocyanic acid	hnco
132	HOCN	cyanic acid	hocn
133	HNNO	nitrosoazane	hnno
134	CH₃CO^-	Acetyl anion	ch3co-
135	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
136	H₂OH₂CO	water formaldehyde dimer	h2oh2co
137	CH₃OCH₃	Dimethyl ether	meome
138	CH₃SCH₃	Dimethyl sulfide	mesme
139	CH₃OHH₂O	methanol water dimer	ch3ohh2o
140	H₂OCH₃OH	water methanol dimer	h2och3oh
141	ClCN	chlorocyanogen	clcn
142	FBO	Boron monofluoride monoxide	fbo
143	ZnCl₂	Zinc dichloride	zncl2
144	BeBr₂	Beryllium bromide	bebr2
145	FNO	Nitrosyl fluoride	fno
146	ClNO	Nitrosyl chloride	clno
147	SiCl₂	Dichlorosilylene	sicl2
148	FOO	Dioxygen monofluoride radical	foo
149	FOO⁺	Fluorine dioxide cation	foo+
150	ClOO	chloroperoxy radical	cloo
151	ClOO⁺	chloroperoxy cation	cloo+
152	OClO	Chlorine dioxide	oclo
153	ClS₂	Sulfur chloride	cls2
154	NF₂	Difluoroamino radical	nf2
155	PF₂⁺	Phosphorus difluoride cation	pf2+
156	F₂O	Difluorine monoxide	f2o
157	Cl₂O	Dichlorine monoxide	cl2o
158	SeF₂	Selenium difluoride	sef2
159	SeCl₂	Selenium Dichloride	secl2
160	SBr₂	Sulfur dibromide	sbr2
161	SeBr₂	Selenium dibromide	sebr2
162	Br₃^-	tribromide anion	br3-
163	I₃^-	triiodide	i3-
164	BHF₂	Difluoroborane	bhf2
165	BHCl₂	Borane, dichloro-	bhcl2
166	CH₂F₂	Methane, difluoro-	ch2f2
167	CH₂ClI	chloroiodomethane	ch2cli
168	CH₂BrI	bromoiodomethane	ch2bri
169	CH₂CHF	Ethene, fluoro-	ch2chf
170	CH₂CHF⁺	fluoroethene cation	ch2chf+
171	C₂H₃Cl	Ethene, chloro-	ch2chcl
172	CH₃CH₂Cl	Ethyl chloride	c2h5cl
173	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
174	C₂H₃CCH	1-Buten-3-yne	c2h3cch
175	C₄H₆	Cyclobutene	c822355
176	C₄H₆	Methylenecyclopropane	c6142730
177	CH₂CCHCH₃	1,2-Butadiene	butad12
178	CH₂CHCHCH₂	1,3-Butadiene	c106990
179	CH₃CCCH₃	2-Butyne	c503173
180	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
181	B(CH₃)₃	trimethylborane	bme3
182	C(CH₃)₃	Tert-butyl radical	tbutyl
183	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
184	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
185	CH₃CH(CH₃)CH₃	Isobutane	isobutane
186	SiH(CH₃)₃	trimethylsilane	trimsi
187	P₄	Phosphorus tetramer	p4
188	HCCCN	Cyanoacetylene	hcccn
189	C₃H₃N	acrylonitrile	ch2chcn
190	C₂H₅CN	ethyl cyanide	c2h5cn
191	C₃H₇N	Cyclopropylamine	cpram
192	C₃H₇N	Azetidine	azet
193	CH₃NHNHCH₃	dimethyl hydrazine	dmh
194	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
195	N(CH₃)₃	Trimethylamine	trimeam
196	Li₂O₂	dilithium dioxide	li2o2
197	Na₂O₂	disodium dioxide	na2o2
198	K₂O₂	dipotassium dioxide	k2o2
199	B₂O₂	Diboron dioxide	b2o2
200	SO₃^--	Sulfate dianion	so3--
201	TeO₃	Tellurium trioxide	teo3
202	HNO₃	Nitric acid	hno3
203	C₂H₂CO	cyclopropenone	c2h2co
204	HCCCHO	2-propynal	hcccho
205	C₂H₂O₂	Ethanedial	c2h2o2
206	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
207	H₂CS₃	thiocarbonic acid	h2cs3
208	C₂H₃NO	Nitrosoethylene	c2h3no
209	C₃H₄O	2-Propyn-1-ol	c107197
210	C₃H₄O	allenol	c9000071
211	C₃H₄O	Cyclopropanone	cpone
212	C₃H₄O	Methylketene	c6004440
213	NH₂CONH₂⁺	Urea cation	urea+
214	NH₂CSNH₂	Thiourea	thiourea
215	CH₃COOH	Acetic acid	ch3cooh
216	CH₃OCHO	methyl formate	ch3ocho
217	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
218	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
219	HCOOHH₂O	Formic acid water dimer	hcoohh2o
220	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
221	CH₃CONH₂	Acetamide	acetamide
222	C₃H₆O	Propylene oxide	prox
223	CH₃COCH₃	Acetone	acetone
224	C₃H₆S	Thietane	thietane
225	C₃H₆S	Thiirane, methyl-	methiirane
226	C₂H₆O₂	1,2-Ethanediol	ethdiol
227	CH₃SOCH₃	Dimethyl sulfoxide	dmso
228	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
229	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
230	C₃H₇OH	1-Propanol	proh
231	C₃H₇SH	1-Propanethiol	prsh
232	CH₃CHSHCH₃	2-Propanethiol	isoprsh
233	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
234	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
235	Na₂F₂	Sodium Fluoride Dimer	na2f2
236	Na₂Cl₂	Disodium dichloride	na2cl2
237	ClNO₂	Nitryl chloride	clno2
238	N₂F₂	(Z)-Difluorodiazene	n2f2_z
239	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
240	CF₂O	Carbonic difluoride	f2co
241	CCl₂O	Phosgene	cl2co
242	BClF₂	Chlorodifluoroborane	bclf2
243	AlF₂Cl	Aluminum chloride difluoride	alclf2
244	AlFCl₂	Aluminum dichloride fluoride	alcl2f
245	AlCl₃	Aluminum trichloride	alcl3
246	AlBr₃	Aluminum Bromide	albr3
247	ClO₃	Chlorine trioxide	clo3
248	BrO₃^-	Bromate anion	bro3-
249	CF₃	Trifluoromethyl radical	cf3
250	CCl₃	Trichloromethyl radical	ccl3
251	SOCl₂	thionyl chloride	socl2
252	NF₃	Nitrogen trifluoride	nf3
253	PF₃	Phosphorus trifluoride	pf3
254	AsF₃	Arsenic trifluoride	asf3
255	PCl₃	Phosphorus trichloride	pcl3
256	SbF₃	Antimony Trifluoride	sbf3
257	SbCl₃	Antimony Trichloride	sbcl3
258	AsBr₃	Arsenic tribromide	asbr3
259	PI₃	Phosphorus triiodide	pi3
260	IF₃	iodone trifluoride	if3
261	CHF₃	Methane, trifluoro-	chf3
262	CHCl₃	Chloroform	chcl3
263	SiHCl₃	Trichlorosilane	sihcl3
264	CHF₂I	difluoroiodomethane	chf2i
265	CHFClI	fluorochloroiodomethane	chfcli
266	CHCl₂I	dichloroiodomethane	chcl2i
267	CHI₃	Iodoform	chi3
268	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
269	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
270	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
271	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
272	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
273	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
274	CH₃COF	Acetyl fluoride	ch3cof
275	CH₃COCl	Acetyl Chloride	ch3cocl
276	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
277	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
278	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
279	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
280	CH₂CFCH₃	2-fluoropropene	2fpro
281	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
282	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
283	C₅H₆	1,3-Cyclopentadiene	c542927
284	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
285	C₅H₆	3-Penten-1-yne, (E)-	c2004695
286	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
287	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
288	C₅H₆	Cyclopropylacetylene	c6746947
289	C₅H₇	1,3-pentadienyl radical	pdyl
290	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
291	C₅H₈	1,2-Pentadiene	c591957
292	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
293	C₅H₈	1,3-Pentadiene, (E)-	c2004708
294	C₅H₈	2,3-Pentadiene	c591968
295	C₅H₈	Cyclobutane, methylene-	c1120565
296	C₅H₈	Cyclopentene	c142290
297	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
298	C₅H₁₀	1-Butene, 2-methyl-	c563462
299	C₅H₁₀	2-Butene, 2-methyl-	c513359
300	C₅H₁₀	2-Pentene, (E)-	c646048
301	C₅H₁₀	2-Pentene, (Z)-	c627203
302	C₅H₁₀	Cyclopentane	c287923
303	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
304	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
305	C₅H₁₂	Butane, 2-methyl-	buta2
306	C₅H₁₂	Pentane	pentane
307	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
308	N₂O₃	Dinitrogen trioxide	n2o3
309	C₂H₃N₃	1H-1,2,4-Triazole	c288880
310	C₄H₄N	pyrrolide radical	c4h4n
311	C₃H₄N₂	1H-Pyrazole	1hpyraz
312	C₄H₅N	(E)-2-Butenenitrile	c627269
313	C₄H₅N	(Z)-2-Butenenitrile	c1190767
314	C₄H₅N	2H-pyrrole	pyrrole2
315	C₄H₅N	3H-pyrrole	pyrrole3
316	C₄H₅N	Cyclopropanecarbonitrile	c5500210
317	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
318	C₃H₆N₂	3-Aminopropionitrile	c151188
319	C₅H₈	Bicyclo[2.1.0]pentane	c185944
320	C₅H₈	Spiropentane	c157404
321	C₄H₉N	Cyclobutylamine	cbam
322	C₄H₉N	Pyrrolidine	pyrrolidine
323	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
324	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
325	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
326	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
327	B₂O₃	diboron trioxide	b2o3
328	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
329	H₂SO₄	Sulfuric acid	h2so4
330	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
331	CH₃NO₃	Methyl nitrate	ch3no3
332	C₄H₄O	Furan	furan
333	C₄H₄O⁺	Furan cation	furan+
334	C₄H₄S	Thiophene	furans
335	C₃H₄O₂	β–Propiolactone	beta
336	C₃H₄O₂	2-Propenoic acid	propenoic2
337	C₃H₄O₂	propanedial	propanedial
338	C₂H₄O₃	trioxolane124	triox
339	CH₂CHCONH₂	Acrylamide	c79061
340	CH₅N₃S	Hydrazinecarbothioamide	c79196
341	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
342	C₄H₆O	Cyclobutanone	cbutone
343	C₄H₆O	Furan, 2,3-dihydro-	furan23h
344	C₄H₆O	Furan, 2,5-dihydro-	furan25h
345	CHOCHCHCH₃	2-Butenal	butenal2
346	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
347	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
348	C₂H₆N₂O	Urea, methyl-	c598505
349	C₃H₆O₂	1,3-Dioxolane	dioxolane
350	CH₃CH₂COOH	Propanoic Acid	propanoic
351	C₃H₇NO	Propanamide	propanam
352	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
353	C₄H₈O	Furan, tetrahydro-	thf
354	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
355	CH₃COCH₂CH₃	2-Butanone	buta2one
356	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
357	CHOCH₂CH₂CH₃	Butanal	butanal
358	C₃H₈O₂	1,3-Propanediol	c504632
359	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
360	C₃H₈O₂	Methane, dimethoxy-	c109875
361	C₃H₈O₂	Propylene glycol	c57556
362	C₃H₈S₂	1,3-Propanedithiol	c109808
363	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
364	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
365	C₄H₁₀O	Ethoxy ethane	etoet
366	C₄H₁₀O	Propane, 2-methoxy-	c598538
367	C₄H₁₀O⁺	1-Butanol cation	butanol1+
368	C₂H₅SC₂H₅	Diethyl sulfide	etset
369	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
370	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
371	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
372	FNO₃	Fluorine nitrate	fno3
373	TiCl₄	Titanium tetrachloride	ticl4
374	ClFO₃	Perchloryl fluoride	clfo3
375	SO₂Cl₂	Sulfuryl chloride	so2cl2
376	F₃NO	Nitrogen trifluoride oxide	f3no
377	F₃PO	Phosphoryl fluoride	pf3o
378	Cl₃PO	Phosphoryl chloride	pcl3o
379	CF₄	Carbon tetrafluoride	cf4
380	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
381	SiF₄	Silicon tetrafluoride	sif4
382	CF₂Cl₂	difluorodichloromethane	cf2cl2
383	CFCl₃	Trichloromonofluoromethane	cfcl3
384	CCl₄	Carbon tetrachloride	ccl4
385	CCl₄⁺	Carbon tetrachloride cation	ccl4+
386	SiCl₄	Silane, tetrachloro-	sicl4
387	CF₃I	trifluoroiodomethane	cf3i
388	CCl₃I	trichloroiodomethane	ccl3i
389	CFClBrI	fluorochlorobromoiodomethane	cfclbri
390	CF₂I₂	difluorodiiodomethane	cf2i2
391	CCl₂I₂	dichlorodiiodomethane	ccl2i2
392	SiBr₄	Silicon tetrabromide	sibr4
393	CBr₃I	tribromoiododmethane	cbr3i
394	GeBr₄	Germanium tetrabromide	gebr4
395	SiI₄	silicon tetraiodide	sii4
396	SCl₄	Sulfur tetrachloride	scl4
397	CHClCCl₂	Trichloroethylene	chclccl2
398	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
399	HSO₃F	Fluorosulfonic acid	hso3f
400	CHClCCHCl	1,3-dichloroallene	chclcchcl
401	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
402	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
403	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
404	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
405	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
406	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
407	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
408	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
409	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
410	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
411	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
412	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
413	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
414	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
415	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
416	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
417	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
418	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
419	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
420	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
421	C₄H₉F	1-fluorobutane	butaf1
422	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
423	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
424	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
425	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
426	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
427	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
428	C₆H₆	2,4-Hexadiyne	hexadiyne
429	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
430	C₆H₆	Benzene	benzene
431	C₆H₆⁺	Benzene cation	c6h6+
432	C₆H₈	(E)-hexa-1,3,5-triene	c821078
433	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
434	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
435	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
436	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
437	C₆H₈	3-Methylenecyclopentene	c930267
438	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
439	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
440	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
441	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
442	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
443	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
444	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
445	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
446	C₆H₁₀	1-Hexyne	hexyne1
447	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
448	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
449	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
450	C₆H₁₀	2-Hexyne	c764352
451	C₆H₁₀	cyclohexene	cyclohexene
452	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
453	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
454	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
455	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
456	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
457	C₆H₁₂	(E)-2-Hexene	e2hexene
458	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
459	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
460	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
461	C₆H₁₂	3-methylenepentane	c760214
462	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
463	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
464	C₆H₁₂	Cyclopentane, methyl-	c96377
465	C₆H₁₂	Ethylcyclobutane	c4806615
466	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
467	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
468	C₆H₁₄	Hexane	hexane
469	C₆H₁₄	Pentane, 2-methyl-	penta2
470	C₆H₁₄	Pentane, 3-methyl-	penta3
471	C₄N₂	2-Butynedinitrile	c4n2
472	C₃H₃N₃	1,3,5-Triazine	triazine135
473	CH₃N₅	5-Aminotetrazole	c4418615
474	C₄H₄N₂	1,3-Diazine	diazine13
475	C₄H₄N₂	Pyridazine	pyridazine
476	C₄H₄N₂	Succinonitrile	c110612
477	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
478	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
479	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
480	C₅H₅N	E-2,4-pentadienenitrile	bdcn
481	C₅H₅N	Pyridine	pyridine
482	B₃N₃H₆	borazine	borazine
483	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
484	C₅H₇N	(E)-2-Pentenenitrile	c26294984
485	C₅H₇N	(E)-3-Pentenenitrile	c16529661
486	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
487	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
488	C₅H₇N	Cyclobutanecarbonitrile	c4426113
489	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
490	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
491	C₅H₉N	Pentanenitrile	c110598
492	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
493	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
494	C₅H₁₁N	Cyclopentanamine	cypentam
495	C₅H₁₁N	Piperidine	piper
496	C₄H₁₂N₂	1,2-Butanediamine	c4426486
497	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
498	Li₂CO₃	Lithium Carbonate	li2co3
499	C₂O₄^--	oxalate anion	c2o4
500	N₂O₄	Dinitrogen tetroxide	n2o4

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

Chromium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Cobalt atom

cobalt

Nickel atom

Al₂

Aluminum diatomic

al2

BC⁺

boron monocarbide cation

bc+

SiC^-

silicon monocarbide anion

sic-

Si₂H₂

disilyne

si2h2

CH₃SiH₃

methyl silane

ch3sih3

BeN⁺

Beryllium mononitride cation

ben+

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

Phosphorus mononitride

SbN

Antimony nitride

sbn

HCP

Phosphaethyne

hcp

HCP⁺

Phosphaethyne cation

hcp+

HPO

Hydrogen phosphorus oxide

hpo

H₂NN

Isodiazene

h2nn

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

LiO^-

lithium oxide anion

lio-

LiSe

Lithium monoselenide

lise

BeS

beryllium sulfide

bes

MgO

magnesium oxide

mgo

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

GaS

Gallium monosulfide

gas

SiO

Silicon monoxide

sio

SiS

silicon monosulfide

sis

CSe⁺

Carbon monoselenide cation

cse+

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

SeS⁺

selenium monosulfide cation

ses+

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

HBS

hydrogen boron sulfide

hbs

HCO

Formyl radical

hco

HNO

Nitrosyl hydride

hno

H₂CSe

Selenoformaldehyde

h2cse

H₂Se₂

hydrogen diselenide

h2se2

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Iodide

BeF

Beryllium monofluoride

bef

BeCl

beryllium monochloride

becl

MgF

Magnesium monofluoride

mgf

MgCl

magnesium monochloride

mgcl

ZnF^-

Zinc monofluoride anion

znf-

ZnF⁺

Zinc monofluoride cation

znf+

AlF

Aluminum monofluoride

alf

BCl

boron monochloride

bcl

AlI

Aluminum monoiodide

ali

GaBr

Gallium monobromide

gabr

CCl

carbon monochloride

ccl

SiCl

Clorosilylidyne

sicl

nitrogen fluoride

phosphorus monofluoride

PCl

phosphorus chloride

pcl

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

ClO

Monochlorine monoxide

clo

BrO⁺

Bromine monoxide cation

bro+

SBr

Sulfur monobromide radical

sbr

SBr⁺

Sulfur monobromide cation

sbr+

SeBr

Selenium monobromide

sebr

HSiF

fluorosilylene

hsif

HSiCl

Chlorosilylene

hsicl

HSiBr

monobromosilylene

hsibr

HOF

Hypofluorous acid

hfo

DOCl

Hypochlorous acid-d

docl

HOI

Hypoiodous acid

hoi

FHF

Hydrogen difluoride

fhf

100

H₂F₂

Hydrogen fluoride dimer

h2f2

101

CH₃Cl⁺

Methyl chloride cation

ch3cl+

102

SiH₃F

monofluorosilane

sih3f

103

GeH₃F

monofluorogermane

geh3f

104

GeH₃Cl

monochlorogermane

geh3cl

105

SiH₃Br

bromosilane

sih3br

106

CH₃I

methyl iodide

ch3i

107

SiH₃I

Silyl Iodide

sih3i

108

C₃⁺

carbon trimer cation

c3+

109

SiC₂

Silicon dicarbide

sic2

110

C₃H₃

Propargyl radical

propargyl

111

CH₂CCH₂

allene

112

CuCN

Copper cyanide

cucn

113

AlCN

Aluminum monocyanide

alcn

114

AlNC

Aluminum isocyanide

alnc

115

CNN

Diazocarbene

cnn

116

HCNN

diazomethyl radical

hcnn

117

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

118

C₂H₅N

Aziridine

c2h5n

119

NH₂BHNH₂

diaminoborane

nh2bhnh2

120

CH₃NHCH₃

Dimethylamine

ch3nhch3

121

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

122

LiO₂

Lithium dioxide

lio2

123

BO₂

Boron dioxide

bo2

124

SiO₂

silicon dioxide

sio2

125

SCTe

Carbon sulfide Telluride

scte

126

PO₂

Phosphorus dioxide

po2

127

O₃⁺

Ozone cation

o3+

128

SSO

Disulfur monoxide

sso

129

TeO₂

Tellurium Dioxide

teo2

130

CS₂H⁺

Carbon disulfide, protonated

cs2h+

131

HNCO

Isocyanic acid

hnco

132

HOCN

cyanic acid

hocn

133

HNNO

nitrosoazane

hnno

134

CH₃CO^-

Acetyl anion

ch3co-

135

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

136

H₂OH₂CO

water formaldehyde dimer

h2oh2co

137

CH₃OCH₃

Dimethyl ether

meome

138

CH₃SCH₃

Dimethyl sulfide

mesme

139

CH₃OHH₂O

methanol water dimer

ch3ohh2o

140

H₂OCH₃OH

water methanol dimer

h2och3oh

141

ClCN

chlorocyanogen

clcn

142

FBO

Boron monofluoride monoxide

fbo

143

ZnCl₂

Zinc dichloride

zncl2

144

BeBr₂

Beryllium bromide

bebr2

145

FNO

Nitrosyl fluoride

fno

146

ClNO

Nitrosyl chloride

clno

147

SiCl₂

Dichlorosilylene

sicl2

148

FOO

Dioxygen monofluoride radical

foo

149

FOO⁺

Fluorine dioxide cation

foo+

150

ClOO

chloroperoxy radical

cloo

151

ClOO⁺

chloroperoxy cation

cloo+

152

OClO

Chlorine dioxide

oclo

153

ClS₂

Sulfur chloride

cls2

154

NF₂

Difluoroamino radical

nf2

155

PF₂⁺

Phosphorus difluoride cation

pf2+

156

F₂O

Difluorine monoxide

f2o

157

Cl₂O

Dichlorine monoxide

cl2o

158

SeF₂

Selenium difluoride

sef2

159

SeCl₂

Selenium Dichloride

secl2

160

SBr₂

Sulfur dibromide

sbr2

161

SeBr₂

Selenium dibromide

sebr2

162

Br₃^-

tribromide anion

br3-

163

I₃^-

triiodide

i3-

164

BHF₂

Difluoroborane

bhf2

165

BHCl₂

Borane, dichloro-

bhcl2

166

CH₂F₂

Methane, difluoro-

ch2f2

167

CH₂ClI

chloroiodomethane

ch2cli

168

CH₂BrI

bromoiodomethane

ch2bri

169

CH₂CHF

Ethene, fluoro-

ch2chf

170

CH₂CHF⁺

fluoroethene cation

ch2chf+

171

C₂H₃Cl

Ethene, chloro-

ch2chcl

172

CH₃CH₂Cl

Ethyl chloride

c2h5cl

173

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

174

C₂H₃CCH

1-Buten-3-yne

c2h3cch

175

C₄H₆

Cyclobutene

c822355

176

C₄H₆

Methylenecyclopropane

c6142730

177

CH₂CCHCH₃

1,2-Butadiene

butad12

178

CH₂CHCHCH₂

1,3-Butadiene

c106990

179

CH₃CCCH₃

2-Butyne

c503173

180

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

181

B(CH₃)₃

trimethylborane

bme3

182

C(CH₃)₃

Tert-butyl radical

tbutyl

183

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

184

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

185

CH₃CH(CH₃)CH₃

Isobutane

isobutane

186

SiH(CH₃)₃

trimethylsilane

trimsi

187

P₄

Phosphorus tetramer

188

HCCCN

Cyanoacetylene

hcccn

189

C₃H₃N

acrylonitrile

ch2chcn

190

C₂H₅CN

ethyl cyanide

c2h5cn

191

C₃H₇N

Cyclopropylamine

cpram

192

C₃H₇N

Azetidine

azet

193

CH₃NHNHCH₃

dimethyl hydrazine

dmh

194

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

195

N(CH₃)₃

Trimethylamine

trimeam

196

Li₂O₂

dilithium dioxide

li2o2

197

Na₂O₂

disodium dioxide

na2o2

198

K₂O₂

dipotassium dioxide

k2o2

199

B₂O₂

Diboron dioxide

b2o2

200

SO₃^--

Sulfate dianion

so3--

201

TeO₃

Tellurium trioxide

teo3

202

HNO₃

Nitric acid

hno3

203

C₂H₂CO

cyclopropenone

c2h2co

204

HCCCHO

2-propynal

hcccho

205

C₂H₂O₂

Ethanedial

c2h2o2

206

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

207

H₂CS₃

thiocarbonic acid

h2cs3

208

C₂H₃NO

Nitrosoethylene

c2h3no

209

C₃H₄O

2-Propyn-1-ol

c107197

210

C₃H₄O

allenol

c9000071

211

C₃H₄O

Cyclopropanone

cpone

212

C₃H₄O

Methylketene

c6004440

213

NH₂CONH₂⁺

Urea cation

urea+

214

NH₂CSNH₂

Thiourea

thiourea

215

CH₃COOH

Acetic acid

ch3cooh

216

CH₃OCHO

methyl formate

ch3ocho

217

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

218

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

219

HCOOHH₂O

Formic acid water dimer

hcoohh2o

220

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

221

CH₃CONH₂

Acetamide

acetamide

222

C₃H₆O

Propylene oxide

prox

223

CH₃COCH₃

Acetone

acetone

224

C₃H₆S

Thietane

thietane

225

C₃H₆S

Thiirane, methyl-

methiirane

226

C₂H₆O₂

1,2-Ethanediol

ethdiol

227

CH₃SOCH₃

Dimethyl sulfoxide

dmso

228

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

229

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

230

C₃H₇OH

1-Propanol

proh

231

C₃H₇SH

1-Propanethiol

prsh

232

CH₃CHSHCH₃

2-Propanethiol

isoprsh

233

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

234

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

235

Na₂F₂

Sodium Fluoride Dimer

na2f2

236

Na₂Cl₂

Disodium dichloride

na2cl2

237

ClNO₂

Nitryl chloride

clno2

238

N₂F₂

(Z)-Difluorodiazene

n2f2_z

239

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

240

CF₂O

Carbonic difluoride

f2co

241

CCl₂O

Phosgene

cl2co

242

BClF₂

Chlorodifluoroborane

bclf2

243

AlF₂Cl

Aluminum chloride difluoride

alclf2

244

AlFCl₂

Aluminum dichloride fluoride

alcl2f

245

AlCl₃

Aluminum trichloride

alcl3

246

AlBr₃

Aluminum Bromide

albr3

247

ClO₃

Chlorine trioxide

clo3

248

BrO₃^-

Bromate anion

bro3-

249

CF₃

Trifluoromethyl radical

cf3

250

CCl₃

Trichloromethyl radical

ccl3

251

SOCl₂

thionyl chloride

socl2

252

NF₃

Nitrogen trifluoride

nf3

253

PF₃

Phosphorus trifluoride

pf3

254

AsF₃

Arsenic trifluoride

asf3

255

PCl₃

Phosphorus trichloride

pcl3

256

SbF₃

Antimony Trifluoride

sbf3

257

SbCl₃

Antimony Trichloride

sbcl3

258

AsBr₃

Arsenic tribromide

asbr3

259

PI₃

Phosphorus triiodide

pi3

260

IF₃

iodone trifluoride

if3

261

CHF₃

Methane, trifluoro-

chf3

262

CHCl₃

Chloroform

chcl3

263

SiHCl₃

Trichlorosilane

sihcl3

264

CHF₂I

difluoroiodomethane

chf2i

265

CHFClI

fluorochloroiodomethane

chfcli

266

CHCl₂I

dichloroiodomethane

chcl2i

267

CHI₃

Iodoform

chi3

268

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

269

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

270

CHClCHCl

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

chclchcle

271

CHClCHCl

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

chclchclz

272

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

273

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

274

CH₃COF

Acetyl fluoride

ch3cof

275

CH₃COCl

Acetyl Chloride

ch3cocl

276

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

277

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

278

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

279

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

280

CH₂CFCH₃

2-fluoropropene

2fpro

281

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

282

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

283

C₅H₆

1,3-Cyclopentadiene

c542927

284

C₅H₆

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

c78808

285

C₅H₆

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

c2004695

286

C₅H₆

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

c1574409

287

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

288

C₅H₆

Cyclopropylacetylene

c6746947

289

C₅H₇

1,3-pentadienyl radical

pdyl

290

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

291

C₅H₈

1,2-Pentadiene

c591957

292

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

293

C₅H₈

1,3-Pentadiene, (E)-

c2004708

294

C₅H₈

2,3-Pentadiene

c591968

295

C₅H₈

Cyclobutane, methylene-

c1120565

296

C₅H₈

Cyclopentene

c142290

297

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

298

C₅H₁₀

1-Butene, 2-methyl-

c563462

299

C₅H₁₀

2-Butene, 2-methyl-

c513359

300

C₅H₁₀

2-Pentene, (E)-

c646048

301

C₅H₁₀

2-Pentene, (Z)-

c627203

302

C₅H₁₀

Cyclopentane

c287923

303

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

304

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

305

C₅H₁₂

Butane, 2-methyl-

buta2

306

C₅H₁₂

Pentane

pentane

307

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

308

N₂O₃

Dinitrogen trioxide

n2o3

309

C₂H₃N₃

1H-1,2,4-Triazole

c288880

310

C₄H₄N

pyrrolide radical

c4h4n

311

C₃H₄N₂

1H-Pyrazole

1hpyraz

312

C₄H₅N

(E)-2-Butenenitrile

c627269

313

C₄H₅N

(Z)-2-Butenenitrile

c1190767

314

C₄H₅N

2H-pyrrole

pyrrole2

315

C₄H₅N

3H-pyrrole

pyrrole3

316

C₄H₅N

Cyclopropanecarbonitrile

c5500210

317

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

318

C₃H₆N₂

3-Aminopropionitrile

c151188

319

C₅H₈

Bicyclo[2.1.0]pentane

c185944

320

C₅H₈

Spiropentane

c157404

321

C₄H₉N

Cyclobutylamine

cbam

322

C₄H₉N

Pyrrolidine

pyrrolidine

323

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

324

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

325

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

326

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

327

B₂O₃

diboron trioxide

b2o3

328

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

329

H₂SO₄

Sulfuric acid

h2so4

330

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

331

CH₃NO₃

Methyl nitrate

ch3no3

332

C₄H₄O

Furan

furan

333

C₄H₄O⁺

Furan cation

furan+

334

C₄H₄S

Thiophene

furans

335

C₃H₄O₂

β–Propiolactone

beta

336

C₃H₄O₂

2-Propenoic acid

propenoic2

337

C₃H₄O₂

propanedial

338

C₂H₄O₃

trioxolane124

triox

339

CH₂CHCONH₂

Acrylamide

c79061

340

CH₅N₃S

Hydrazinecarbothioamide

c79196

341

CH₃SO₂NH₂

methanesulfonamide

ch3so2nh2

342

C₄H₆O

Cyclobutanone

cbutone

343

C₄H₆O

Furan, 2,3-dihydro-

furan23h

344

C₄H₆O

Furan, 2,5-dihydro-

furan25h

345

CHOCHCHCH₃

2-Butenal

butenal2

346

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

347

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

348

C₂H₆N₂O

Urea, methyl-

c598505

349

C₃H₆O₂

1,3-Dioxolane

dioxolane

350

CH₃CH₂COOH

Propanoic Acid

propanoic

351

C₃H₇NO

Propanamide

propanam

352

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

353

C₄H₈O

Furan, tetrahydro-

thf

354

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

355

CH₃COCH₂CH₃

2-Butanone

buta2one

356

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

357

CHOCH₂CH₂CH₃

Butanal

butanal

358

C₃H₈O₂

1,3-Propanediol

c504632

359

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

360

C₃H₈O₂

Methane, dimethoxy-

c109875

361

C₃H₈O₂

Propylene glycol

c57556

362

C₃H₈S₂

1,3-Propanedithiol

c109808

363

C₄H₁₀O

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

butanol2

364

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

365

C₄H₁₀O

Ethoxy ethane

etoet

366

C₄H₁₀O

Propane, 2-methoxy-

c598538

367

C₄H₁₀O⁺

1-Butanol cation

butanol1+

368

C₂H₅SC₂H₅

Diethyl sulfide

etset

369

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

370

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

371

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

372

FNO₃

Fluorine nitrate

fno3

373

TiCl₄

Titanium tetrachloride

ticl4

374

ClFO₃

Perchloryl fluoride

clfo3

375

SO₂Cl₂

Sulfuryl chloride

so2cl2

376

F₃NO

Nitrogen trifluoride oxide

f3no

377

F₃PO

Phosphoryl fluoride

pf3o

378

Cl₃PO

Phosphoryl chloride

pcl3o

379

CF₄

Carbon tetrafluoride

cf4

380

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

381

SiF₄

Silicon tetrafluoride

sif4

382

CF₂Cl₂

difluorodichloromethane

cf2cl2

383

CFCl₃

Trichloromonofluoromethane

cfcl3

384

CCl₄

Carbon tetrachloride

ccl4

385

CCl₄⁺

Carbon tetrachloride cation

ccl4+

386

SiCl₄

Silane, tetrachloro-

sicl4

387

CF₃I

trifluoroiodomethane

cf3i

388

CCl₃I

trichloroiodomethane

ccl3i

389

CFClBrI

fluorochlorobromoiodomethane

cfclbri

390

CF₂I₂

difluorodiiodomethane

cf2i2

391

CCl₂I₂

dichlorodiiodomethane

ccl2i2

392

SiBr₄

Silicon tetrabromide

sibr4

393

CBr₃I

tribromoiododmethane

cbr3i

394

GeBr₄

Germanium tetrabromide

gebr4

395

SiI₄

silicon tetraiodide

sii4

396

SCl₄

Sulfur tetrachloride

scl4

397

CHClCCl₂

Trichloroethylene

chclccl2

398

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

399

HSO₃F

Fluorosulfonic acid

hso3f

400

CHClCCHCl

1,3-dichloroallene

chclcchcl

401

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

402

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

403

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

404

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

405

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

406

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

407

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

408

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

409

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

410

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

411

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

412

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

413

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

414

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

415

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

416

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

417

CH₃CClCHCH₃

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

bute2cl2e

418

CH₃CClCHCH₃

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

bute2cl2z

419

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

420

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

421

C₄H₉F

1-fluorobutane

butaf1

422

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

423

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

424

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

425

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

426

C₆H₄

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

c6h4e

427

C₆H₄

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

c6h4z

428

C₆H₆

2,4-Hexadiyne

hexadiyne

429

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

430

C₆H₆

Benzene

benzene

431

C₆H₆⁺

Benzene cation

c6h6+

432

C₆H₈

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

c821078

433

C₆H₈

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

hexatri135

434

C₆H₈

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

hetr234c

435

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

436

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

437

C₆H₈

3-Methylenecyclopentene

c930267

438

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

439

C₆H₈

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

c30830207

440

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

441

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

442

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

443

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

444

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

445

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

446

C₆H₁₀

1-Hexyne

hexyne1

447

C₆H₁₀

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

hexdi24ee

448

C₆H₁₀

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

hexdi24ez

449

C₆H₁₀

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

hexdi24zz

450

C₆H₁₀

2-Hexyne

c764352

451

C₆H₁₀

cyclohexene

452

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

453

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

454

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

455

C₆H₁₂

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

dmcb12t

456

C₆H₁₂

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

dmcb13t

457

C₆H₁₂

(E)-2-Hexene

e2hexene

458

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

459

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

460

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

461

C₆H₁₂

3-methylenepentane

c760214

462

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

463

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

464

C₆H₁₂

Cyclopentane, methyl-

c96377

465

C₆H₁₂

Ethylcyclobutane

c4806615

466

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

467

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

468

C₆H₁₄

Hexane

hexane

469

C₆H₁₄

Pentane, 2-methyl-

penta2

470

C₆H₁₄

Pentane, 3-methyl-

penta3

471

C₄N₂

2-Butynedinitrile

c4n2

472

C₃H₃N₃

1,3,5-Triazine

triazine135

473

CH₃N₅

5-Aminotetrazole

c4418615

474

C₄H₄N₂

1,3-Diazine

diazine13

475

C₄H₄N₂

Pyridazine

pyridazine

476

C₄H₄N₂

Succinonitrile

c110612

477

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

478

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

479

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

480

C₅H₅N

E-2,4-pentadienenitrile

bdcn

481

C₅H₅N

Pyridine

pyridine

482

B₃N₃H₆

borazine

483

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

484

C₅H₇N

(E)-2-Pentenenitrile

c26294984

485

C₅H₇N

(E)-3-Pentenenitrile

c16529661

486

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

487

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

488

C₅H₇N

Cyclobutanecarbonitrile

c4426113

489

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

490

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

491

C₅H₉N

Pentanenitrile

c110598

492

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

493

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

494

C₅H₁₁N

Cyclopentanamine

cypentam

495

C₅H₁₁N

Piperidine

piper

496

C₄H₁₂N₂

1,2-Butanediamine

c4426486

497

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

498

Li₂CO₃

Lithium Carbonate

li2co3

499

C₂O₄^--

oxalate anion

c2o4

500

N₂O₄

Dinitrogen tetroxide

n2o4

501

C₂H₃NO₃

Oxamic acid

oxamic

502

C₄H₄O₂

2(5H)-Furanone

furanone

503

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

504

C₂H₄N₂O₂

Oxalamide

oxalamide

505

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

506

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

507

C₂H₄O₄

Formic acid dimer

fadimer

508

C₄H₅NO

3-Methylisoxazole

isox3m

509

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

510

C₄H₅NS

4-Methylthiazole

c693958

511

C₅H₆O

2-methylfuran

furan2m

512

C₅H₆S

Thiophene, 2-methyl-

c554143

513

C₅H₆S

Thiophene, 3-methyl-

c616444

514

C₄H₆O₂

γ–Butyrolactone

c96480

515

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

516

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

517

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

518

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

519

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

520

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

521

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

522

C₄H₆OS

Vinyl sulfoxide

c1115157

523

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

524

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

525

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

526

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

527

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

528

C₄H₇NO

2-Pyrrolidinone

c616455

529

C₄H₇NO

Methacrylamide

c79390

530

C₄H₇NO

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

c1120645

531

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

532

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

533

CH₃CH(NH₂)COOH

Alanine

alanine

534

CH₃NHCH₂COOH

Sarcosine

sarcosine

535

NH₂CH₂CH₂COOH

β–alanine

betaalanine

536

NH₂COOC₂H₅

Urethane

urethane

537

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

538

C₅H₈O

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

c1487156

539

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

540

NH₂CONHC₂H₅

Urea, ethyl-

c625525

541

C₄H₈O₂

1,3-Dioxane

dioxan13

542

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

543

C₄H₈O₂

1,4-Dioxane

dioxan14

544

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

545

C₄H₈OS

s-Ethyl thioacetate

c625605

546

C₃H₈O₃

1,2,3-Propanetriol

glycerin

547

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

548

C₄H₉NO

Butanamide

c541355

549

C₄H₉NO

Propanamide, 2-methyl-

c563837

550

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

551

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

552

C₅H₁₀O

2-Pentanone

mpk

553

C₅H₁₀O

Cyclopentanol

c96413

554

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

555

C₅H₁₀O

Pentanal

pal

556

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

557

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

558

C₅H₁₀S

Cyclopentanethiol

c1679078

559

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

560

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

561

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

562

C₄H₁₀O₂

1,3-Butanediol

budiol13

563

C₄H₁₀O₂

1,4-Butanediol

budiol14

564

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

565

C₄H₁₀OS

Diethyl sulfoxide

c70291

566

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

567

C₄H₁₁NO

Diethylhydroxylamine

c3710847

568

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

569

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

570

C₅H₁₂O

1-Pentanol

pentanol1

571

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

572

C₅H₁₂O

2-Pentanol

peol2

573

C₅H₁₂O

3-Pentanol

pentan3ol

574

C₅H₁₂O

Butane, 1-methoxy-

meobu

575

C₅H₁₂O

Propane, 1-ethoxy-

proet

576

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

577

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

578

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

579

C₅H₁₂S

1-Pentanethiol

c110667

580

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

581

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

582

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

583

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

584

C₅H₁₂S

Ethyl propyl sulfide

c4110503

585

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

586

C₅H₁₂S

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

c6163640

587

CF₃CN

Acetonitrile, trifluoro-

cf3cn

588

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

589

B₂F₄

Diboron tetrafluoride

b2f4

590

B₂Cl₄

Diboron tetrachloride

b2cl4

591

C₂F₄

Tetrafluoroethylene

c2f4

592

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

593

C₂FCl₃

fluorotrichloroethene

c2fcl3

594

C₂Cl₄

Tetrachloroethylene

c2cl4

595

PF₅

Phosphorus pentafluoride

pf5

596

PCl₅

Phosphorus pentachloride

pcl5

597

SbCl₅

Antimony pentachloride

sbcl5

598

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

599

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

600

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

601

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

602

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

603

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

604

C₄H₈Cl₂

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

c2211678

605

C₄H₈Cl₂

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

c4028562

606

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

607

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

608

C₆H₅CH₂

benzyl radical

benzyl

609

C₆H₅CH₃

toluene

610

C₇H₈

cycloheptatriene

cht

611

C₇H₈

Quadricyclane

qucy

612

C₇H₁₂

Norbornane

nor

613

C₇H₁₆

2-methylhexane

2mhex

614

C₇H₁₆

3-methylhexane

hex3m

615

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

616

C₆H₇N

2-Methylpyridine

617

C₆H₅NH₂

aniline

618

C₆H₁₃N

2-Methylpiperidine

pip2m

619

C₆H₁₃N

cyclohexanamine

cham

620

N₂O₅

Dinitrogen pentoxide

n2o5

621

C₆H₅O

phenoxy radical

phenoxy

622

C₅H₅NO

2(1H)-Pyridinone

c72762006

623

C₅H₅NO

2(3H)-Pyridinone

c9000048

624

C₅H₅NO

2(5H)-Pyridinone

c9000037

625

C₅H₅NO

2-Pyridinol

c109104

626

C₅H₅NO

3(2H)-Pyridinone

c9000004

627

C₅H₅NO

3(4H)-Pyridinone

c9000026

628

C₅H₅NO

3(6H)-Pyridinone

c9000015

629

C₅H₅NO

3-Pyridinol

c109002

630

C₅H₅NO

4(1H)-Pryidinone

c9000060

631

C₅H₅NO

4(3H)-Pryidinone

c9000059

632

C₅H₅NO

4-Pyridinol

c626642

633

C₆H₅OH

phenol

634

C₆H₆O

2,4-Cyclohexadienone

c24599573

635

C₆H₅SH

Benzenethiol

phsh

636

C₅H₈O₂

Acetylacetone

acac

637

C₄H₈O₂S

Sulfolane

sulfolane

638

CH(C₂H₃)₃

trivinyl methane

tvm

639

C₆H₁₀O

cyclohexanone

chexo

640

C₆H₁₂O

hexanal

c6h12o

641

CF₃COCl

trifluoroacetyl chloride

cf3cocl

642

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

643

CF₃CHCl₂

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

cf3chcl2

644

CHCl₂CClF₂

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

chcl2cclf2

645

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

646

C₆H₅Cl

chlorobenzene

bzcl

647

C₆H₅Br

bromobenzene

bzbr

648

C₆H₅CCH

phenylacetylene

phac

649

C₈H₆

benzocyclobutadiene

bcbd

650

C₈H₆

Pentalene

pentalene

651

C₆H₅CHCH₂

Styrene

styrene

652

C₈H₈

cubane

653

C₈H₈

cyclooctatetraene

cot

654

C₆H₅CH₂CH₃

Ethylbenzene

etbz

655

CH₃C₆H₄CH₃

meta-xylene

mxylene

656

CH₃C₆H₄CH₃

paraxylene

pxylene

657

C₈H₁₆

cyclooctane

cyclooct

658

C₈H₁₈

Octane

c8h18

659

C₆H₅CN

phenyl cyanide

phcn

660

C₄O₄^--

squarate dianion

c4o4--

661

C₄H₄N₂O₂

Uracil

uracil

662

C₆H₅CHO

benzaldehyde

benzal

663

C₆H₅OCH₃

Anisole

anisole

664

C₅H₉NO₂

Proline

proline

665

C₆H₁₂O₂

Methyl pivalate

c598981

666

C₆H₁₂O₂

Hexanoic acid

hexa

667

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

668

CF₃CCl₃

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

cf3ccl3

669

IF₇

Iodine heptafluoride

if7

670

C₆H₄F₂

metadifluorobenzene

mdfb

671

C₆H₄F₂

orthodifluorobenzene

odfb

672

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

673

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

674

C₉H₈

Indene

indene

675

C₉H₁₂

n-propyl benzene

prbz

676

C₅H₄N₄

purine

677

C₈H₇N

Indole

indole

678

C₆H₅NO₂

Nitrobenzene

c6h5no2

679

C₆H₅COOH

benzoic acid

benzo

680

C₆H₃F₃

Benzene trifluoride 123

bzf3a

681

C₈H₁₈O

1-Octanol

octanol

682

C₁₀H₁₆

adamantane

683

C₃F₈

perfluoropropane

c3f8

684

Fe(CO)₅

Iron pentacarbonyl

ipc

685

Fe(C₅H₅)₂

ferrocene

fecp2

686

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

687

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

688

C₁₂H₈

Acenaphthylene

acenaph

689

C₁₂H₁₀

biphenyl

690

C₁₂H₁₀

Heptalene

heptalene

691

C₆H₁₂O₆

Inositol

inositol

692

C₆F₆

hexafluorobenzene

c6f6

693

S₂F₁₀

disulphur decafluoride

s2f10

694

C₁₃H₁₀

Fluorene

fluorene

695

C₁₄H₁₀

Anthracene

anth

696

C₁₄H₁₀

Phenanthrene

phenanthrene

697

C₁₂H₁₀N₂

azobenzene

698

C₁₆H₁₀

Pyrene

pyrene

699

C₁₈H₁₂

Tetracene

tetracene

700

C₁₉H₁₆

Triphenylmethane

tpm

701

C₆₀

Buckminsterfullerene

c60

	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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