CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCD /cc-pVTZ

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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	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be⁺	Beryllium atom cation	²S	K_h
29	Mg	Magnesium atom	¹S	K_h
30	Mg^-	Magnesium atom anion	²P	K_h
31	Mg⁺	Magnesium atom cation	²S	K_h
32	Ca	Calcium atom	¹S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	CaH	Calcium monohydride	²Σ	C_∞v
40	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
41	TiH	Titanium monohydride	⁴Φ	C_∞v
42	ZnH⁺	Zinc, protonated
43	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
44	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
45	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
46	BeH₂⁺	Beryllium dihydride cation
47	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
48	B	Boron atom	²P	K_h
49	B	Boron atom	⁴P	K_h
50	B⁺	Boron atom cation	¹S	K_h
51	Al	Aluminum atom	²P	K_h
52	Al^-	Aluminum atom anion	³P	K_h
53	Al⁺	Aluminum atom cation	¹S	K_h
54	Sc	Scandium atom	²D	K_h
55	Sc⁺	Scandium cation	³D	K_h
56	Ga	Gallium atom	²P
57	Ga^-	Gallium atom anion	³P	O_h
58	Ga⁺	Gallium atom cation	¹S
59	BH	Boron monohydride	¹Σ	C_∞v
60	BH	Boron monohydride	³Π	C_∞v
61	BH^-	boron monohydride anion	²Π	C_∞v
62	BH^-	boron monohydride anion	⁴Σ	C_∞v
63	BH⁺	boron monohydride cation	²Σ	C_∞v
64	AlH	aluminum monohydride	¹Σ	C_∞v
65	AlH^-	aluminum monohydride anion	²Π	C_∞v
66	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
67	ScH	Scandium monohydride	¹Σ	C_∞v
68	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
69	GaH	Gallium monohydride	¹Σ	C_∞v
70	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
71	BH₂	boron dihydride	²A₁	C_2v
72	BH₂^-	boron dihydride anion	³B₁	C_2v
73	BH₂^-	boron dihydride anion	¹A₁	C_2v
74	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
75	AlH₂	aluminum dihydride	²A₁	C_2v
76	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
77	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
78	BH₃	boron trihydride	¹A₁^'	D_3h
79	BH₃^-	boron trihydride anion	²A₂^"	D_3h
80	BH₃⁺	boron trihydride cation	²E^'	D_3h
81	BH₃⁺	boron trihydride cation	²B₂	C_2v
82	BH₃⁺	boron trihydride cation		C_2v
83	AlH₃	aluminum trihydride	¹A₁^'	D_3h
84	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
85	AlH₃^-	aluminum trihydride anion		C_3v
86	AlH₃⁺	aluminum trihydride cation	²E	D_3h
87	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
88	ScH₃	Scandium trihydride	¹A₁^'	D_3h
89	ScH₃	Scandium trihydride	¹A₁	C_3v
90	GaH₃	Gallium trihydride	¹A₁^'	D_3h
91	BH₄	borohydride	²B₂	C_2v
92	BH₄^-	borohydride anion	¹A₁	T_d
93	C	Carbon atom	³P₀	K_h
94	C	Carbon atom	³P₁	K_h
95	C^-	Carbon atom anion	²D	K_h
96	C⁺	Carbon atom cation	²P	K_h
97	Si	Silicon atom	³P	K_h
98	Si	Silicon atom	¹S	K_h
99	Si^-	Silicon atom anion	⁴S	K_h
100	Si⁺	Silicon atom cation	²P	K_h
101	Ge	Germanium atom	³P	K_h
102	Ge^-	Germanium anion	⁴S	K_h
103	Ge⁺	Germanium cation	²P	K_h
104	CH	Methylidyne	²Π_1/2	C_∞v
105	CH	Methylidyne	⁴Σ^-	C_∞v
106	CH^-	methylidyne anion	³Σ	C_∞v
107	CH⁺	Methylidyne cation	¹Σ	C_∞v
108	SiH	Silylidyne	²Π	C_∞v
109	SiH^-	silicon monohydride anion	³Σ	C_∞v
110	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
111	GeH	germylidene	²Π	C_∞v
112	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
113	CH₂	Methylene	³B₁	C_2v
114	CH₂	Methylene	³Σ_G	D_∞h
115	CH₂	Methylene	¹A₁	C_2v
116	CH₂^-	methylene anion	²B₁	C_2v
117	CH₂⁺	methylene cation	²A₁	C_2v
118	CH₂⁺	methylene cation	²Π	D_∞h
119	SiH₂	silicon dihydride	¹A₁	C_2v
120	SiH₂	silicon dihydride	³B₁	C_2v
121	SiH₂^-	silicon dihydride anion	²B₁	C_2v
122	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
123	GeH₂	germylene	¹A₁	C_2v
124	GeH₂^-	germylene anion	²B₁	C_2v
125	CH₃	Methyl radical	²A₁	D_3h
126	CH₃^-	methyl anion	¹A₁	C_3v
127	CH₃⁺	methyl cation	¹A₁^'	D_3h
128	SiH₃	Silyl radical	²A₁	C_3v
129	SiH₃^-	Silyl anion	¹A₁	C_3v
130	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
131	GeH₃	Germyl radical	²A₁	C_3v
132	GeH₃⁺	germyl cation	¹A₁^'	D_3h
133	CD₄	methane-d4	¹A₁	T_d
134	CH₂D₂	methane-d2	¹A₁	C_2v
135	CH₃D	methane-d	¹A₁	C_3v
136	CH₄	Methane	¹A₁	T_d
137	CH₄^-	Methane anion	²A₁	T_d
138	CH₄⁺	Methane cation	²B₁	C_2v
139	CH₄⁺	Methane cation	²T₂	T_d
140	CH₄⁺	Methane cation	²B₂	D_2d
141	CHD₃	methane-d3	¹A₁	C_3v
142	SiH₂D₂	silane-d2
143	SiH₄	Silane	¹A₁	T_d
144	GeH₄	Germane	¹A₁	T_d
145	SiH₅⁺	Silane, protonated
146	N	Nitrogen atom	⁴S	K_h
147	N^-	Nitrogen atom anion	³S	K_h
148	N⁺	Nitrogen atom cation	³P	K_h
149	P	Phosphorus atom	⁴S	K_h
150	P^-	Phosphorus atom anion	³P	K_h
151	P⁺	Phosphorus atom cation	³P	K_h
152	V	Vanadium atom	⁴F	K_h
153	V⁺	Vanadium atom cation	⁵D	K_h
154	As	Arsenic atomic	⁴S	K_h
155	As^-	Arsenic anion	³P	K_h
156	As⁺	Arsenic cation	³P	K_h
157	NH	Imidogen	³Σ^-	C_∞v
158	NH	Imidogen	¹Σ⁺	C_∞v
159	NH^-	Imidogen anion	²Π	C_∞v
160	NH⁺	imidogen cation	²Π	C_∞v
161	PH	phosphorus monohydride	³Σ^-	C_∞v
162	PH	phosphorus monohydride	¹Δ	C_∞v
163	PH^-	phosphorus monohydride anion	²Π	C_∞v
164	PH⁺	phosphorus monohydride cation	²Π	C_∞v
165	AsH	Arsenic monohydride	³Σ	C_∞v
166	AsH	Arsenic monohydride	¹Σ	C_∞v
167	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
168	ND₂	Amidogen-d2	²B₁	C_2v
169	NH₂	Amino radical	²B₁	C_2v
170	NH₂^-	amino anion	¹A₁	C_2v
171	NH₂⁺	Amino cation	³B₁	C_2v
172	NH₂⁺	Amino cation	¹A₁	C_2v
173	PH₂	Phosphino radical	²B₁	C_2v
174	PH₂^-	Phosphino anion	¹A₁	C_2v
175	PH₂⁺	Phosphino cation	¹A₁	C_2v
176	AsH₂	Arsenic dihydride	²A₁	C_2v
177	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
178	ND₃	Ammonia-d3	¹A₁	C_3v
179	NH₃	Ammonia	¹A₁	C_3v
180	NH₃^-	Ammonia anion	²A₁	C_3v
181	NH₃⁺	ammonia cation	²A₂^"	D_3h
182	PH₃	Phosphine	¹A₁	C_3v
183	PH₃⁺	Phosphine cation	²A₁	C_3v
184	AsH₃	Arsine	¹A₁	C_3v
185	AsH₃⁺	Arsine cation	²A₁	C_3v
186	AsH₄⁺	Arsonium
187	NH₄	Ammonium radical
188	NH₄⁺	ammonium cation	¹A₁	T_d
189	PH₄	Phosphoranyl radical
190	PH₄⁺	phosphonium cation
191	O	Oxygen atom	³S	K_h
192	O^-	Oxygen atom anion	²P	K_h
193	O⁺	Oxygen atom cation	⁴S	K_h
194	S	Sulfur atom	³P	K_h
195	S	Sulfur atom
196	S^-	Sulfur atom anion	²P	K_h
197	S⁺	Sulfur atom cation	⁴S	K_h
198	Se	Selenium atom	³P	K_h
199	Se^-	Selenium atom anion	²P	K_h
200	Se⁺	Selenium atom cation	⁴S	K_h
201	DO	Hydroxyl-d	²Π	C_∞v
202	OH	Hydroxyl radical	²Π	C_∞v
203	OH^-	hydroxide anion	¹Σ	C_∞v
204	OH⁺	hydoxyl cation	³Σ	C_∞v
205	OH⁺	hydoxyl cation	¹Σ	C_∞v
206	DS	Mercapto-d	²Π	C_∞v
207	HS	Mercapto radical	²Π	C_∞v
208	HS^-	mercapto anion	¹Σ	C_∞v
209	HS⁺	sulfur monohydride cation	³Σ	C_∞v
210	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
211	HSe	Selenium monohydride	²Π	C_∞v
212	HSe^-	selenium monohydride anion	¹Σ	C_∞v
213	HSe⁺	selenium monohydride cation	³Σ	C_∞v
214	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
215	D₂O	Deuterium oxide	¹A₁	C_2v
216	H₂O	Water	¹A₁	C_2v
217	H₂O^-	water anion	²A₁	C_2v
218	H₂O^-	water anion	²A^'	C_s
219	H₂O⁺	water cation	²B₁	C_2v
220	HDO	Water-d1	¹A₁	C_2v
221	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
222	H₂S	Hydrogen sulfide	¹A₁	C_2v
223	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
224	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
225	H₂Se	Hydrogen selenide	¹A₁	C_2v
226	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
227	H₃O⁺	hydronium cation	¹A₁	C_3v
228	H₃S⁺	Sulfonium cation	¹A₁	C_3v
229	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
230	F	Fluorine atom	²P	K_h
231	F^-	Fluorine atom anion	¹S	K_h
232	F⁺	Fluorine atom cation	³S	K_h
233	F⁺	Fluorine atom cation	¹D	K_h
234	Cl	Chlorine atom	²P	K_h
235	Cl^-	Chlorine atom anion	¹S	K_h
236	Cl⁺	Chlorine atom cation	³P	K_h
237	Cl⁺	Chlorine atom cation	¹D	K_h
238	Br	Bromine atom	²P	K_h
239	Br^-	Bromine atom anion	¹S	K_h
240	Br⁺	Bromine atom cation	³P	K_h
241	DF	Hydrofluoric acid-d	¹Σ	C_∞v
242	HF	Hydrogen fluoride	¹Σ	C_∞v
243	HF^-	hydrogen fluoride anion	²Σ	C_∞v
244	HF⁺	hydrogen fluoride cation	²Π	C_∞v
245	DCl	Hydrochloric acid-d	¹Σ	C_∞v
246	HCl	Hydrogen chloride	¹Σ	C_∞v
247	HCl^-	hydrogen chloride anion	²Σ	C_∞v
248	HCl⁺	hydrogen chloride cation	²Π	C_∞v
249	HBr	hydrogen bromide	¹Σ	C_∞v
250	HBr^-	hydrogen bromide anion	²Σ	C_∞v
251	HBr⁺	hydrogen bromide cation	²Π	C_∞v
252	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
253	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
254	Ne	Neon atom	¹S	K_h
255	Ne	Neon atom
256	Ne^-	Neon atom anion	²S	K_h
257	Ne⁺	Neon atom cation	²P	K_h
258	Ar	Argon atom	¹S	K_h
259	Ar^-	Argon atom anion	²S	K_h
260	Ar⁺	Argon atom cation	²P	K_h
261	Kr	Krypton atom	¹S	K_h
262	Kr⁺	Krypton cation	²P	K_h
263	HeLi⁺	Helium Lithium cation
264	NeH	neon hydrogen	²Σ	C_∞v
265	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
266	ArH⁺	Argon hydride cation	¹Σ	C_∞v
267	KrH⁺	Protonated Krypton	¹Σ	C_∞v
268	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
269	Li₂	Lithium diatomic	¹Σ_g	D_∞v
270	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
271	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
272	NaLi	lithium sodium	¹Σ	C_∞v
273	NaLi^-	lithium sodium anion	²Σ	C_∞v
274	NaLi⁺	lithium sodium cation	²Σ	C_∞v
275	Na₂	Sodium diatomic	¹Σ_g	D_∞h
276	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
277	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
278	LiBe	Lithium Beryllium	²Σ	C_∞v
279	LiMg	Lithium magnesium	²Σ	C_∞v
280	NaBe	Sodium Beryllium	²Σ	C_∞v
281	NaMg	Sodium Magnesium	²Σ	C_∞v
282	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
283	Be₂	Beryllium diatomic	³Π_g	D_∞h
284	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
285	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
286	BeMg	Beryllium Magnesium	¹Σ	C_∞v
287	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
288	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
289	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
290	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
291	LiB	Lithium boride	³Π	C_∞v
292	LiAl	Lithium Aluminum
293	NaAl	Sodium aluminum	¹Σ	C_∞v
294	BeB	Beryllium monoboride	²Π	C_∞v
295	B₂	Boron diatomic	³Σ_g	D_∞h
296	B₂	Boron diatomic	¹Σ_g	D_∞h
297	B₂	Boron diatomic	⁵Σ_u	D_∞h
298	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
299	B₂⁺	Boron diatomic cation	²Π	D_∞h
300	BAl	Boron Aluminum	³Σ	C_∞v
301	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
302	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
303	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
304	BGa	Boron Gallium	³Σ	C_∞v
305	AlGa	Aluminum Gallium	³Σ	C_∞v
306	AlGa	Aluminum Gallium	¹Σ	C_∞v
307	Ga₂	Gallium diatomic	³P_iu
308	HBBH	Diborane(2)	³Σ_G	D_∞h
309	LiBH₄	Lithium borohydride	¹A₁	C_3v
310	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
311	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
312	B₂H₆	Diborane	¹A_g	D_2h
313	B₂H₆⁺	Diborane cation
314	Al₂H₆	dialane	¹A_G	D_2h
315	Ga₂H₆	digallane	¹A_G	D_2h
316	LiC	Lithium Carbide	⁴Σ	C_∞v
317	BeC	Beryllium Carbide	³Σ^-	C_∞v
318	BeC	Beryllium Carbide
319	CaC	Calcium monocarbide
320	BC	boron monocarbide	⁴Σ^-	C_∞v
321	BC	boron monocarbide	²Π	C_∞v
322	BC^-	boron monocarbide anion	³Π_u	C_∞v
323	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
324	BC⁺	boron monocarbide cation	³Σ	C_∞v
325	BC⁺	boron monocarbide cation	¹Σ	C_∞v
326	AlC	Aluminum carbide	⁴Σ	C_∞v
327	BSi	Boron silicide	⁴Σ	C_∞v
328	BSi	Boron silicide	²Σ	C_∞v
329	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
330	C₂	Carbon diatomic	³Π_u	D_∞h
331	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
332	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
333	C₂⁺	carbon diatomic cation	²Π	D_∞h
334	SiC	silicon monocarbide	³Σ	C_∞v
335	SiC	silicon monocarbide	¹Σ	C_∞v
336	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
337	SiC⁺	silicon monocarbide cation	²Π	C_∞v
338	Si₂	Silicon diatomic	³Σ_g	D_∞h
339	Si₂	Silicon diatomic	¹Σ_g	D_∞h
340	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
341	Si₂⁺	silcon diatomic cation	²Π	D_∞h
342	GeC	Germanium monocarbide	¹Σ	C_∞v
343	GeC	Germanium monocarbide
344	SiGe	Silicon Germanium
345	Ge₂	Germanium diatomic	³Σ_g	D_∞h
346	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
347	C₂H	Ethynyl radical	²Σ	C_∞v
348	C₂H^-	Ethynyl anion	¹Σ	C_∞v
349	C₂H⁺	Ethynyl cation	³Π	C_∞v
350	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
351	C₂H₂	Acetylene	¹Σ_g	D_∞h
352	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
353	C₂H₂⁺	acetylene cation
354	CCH₂	vinylidene	¹A₁	C_2v
355	CCH₂	vinylidene	³B₂	C_2v
356	H₂CC^-	vinylidene anion
357	HCCH^-	acetylene anion
358	HCCH^-	acetylene anion
359	Si₂H₂	disilyne
360	Si₂H₂	disilyne
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	CH₃Li	methyl lithium	¹A₁	C_3v
364	CH₂BH	methyleneborane	¹A₁	C_2v
365	C₂H₃	vinyl	²A^'	C_s
366	C₂H₃^-	vinyl anion	¹A^'	C_s
367	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
368	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
369	C₂H₄	Ethylene	¹A_g	D_2h
370	C₂H₄^-	Ethylene anion	²A_g	C_2h
371	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
372	C₂H₄⁺	Ethylene cation	²B₃	D₂
373	CH₃CH	methylmethylene	³A^"	C_s
374	Si₂H₄	Disilene
375	Si₂H₄	Disilene
376	Si₂H₄	Disilene
377	CH₃BH₂	methylborane	¹A^'	C_s
378	C₂H₅	Ethyl radical	²A^'	C_s
379	C₂H₅^-	Ethyl anion	¹A^'	C_s
380	C₂H₆	Ethane	¹A_1g	D_3d
381	C₂H₆	Ethane	¹A₁^'	D_3h
382	C₂H₆⁺	ethane cation	²B_g	C_2h
383	C₂H₆⁺	ethane cation	²A_g	C_i
384	Si₂H₆	disilane	¹E_u	D_3d
385	GeH₃CH₃	methyl germane	¹A₁	C_3v
386	C₂H₇⁺	Ethane, protonated	¹A	C₂
387	LiN	Lithium Nitride	³Σ	C_∞v
388	LiN	Lithium Nitride	¹Σ	C_∞v
389	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
390	LiP	Lithium monophosphide
391	LiP	Lithium monophosphide
392	BeN	Beryllium mononitride	⁴Σ	C_∞v
393	BeN	Beryllium mononitride	²Π	C_∞v
394	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
395	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
396	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
397	MgN	Magnesium Nitride
398	MgN	Magnesium Nitride
399	BN^-	boron nitride anion	²Σ	C_∞v
400	AlN^-	aluminum mononitride anion	²Σ	C_∞v
401	AlN⁺	aluminum mononitride cation	²Π	C_∞v
402	BP	Boron monophosphide	³Π	C_∞v
403	BP	Boron monophosphide	¹Σ	C_∞v
404	AlP	Aluminum monophosphide	³Σ	C_∞v
405	AlP	Aluminum monophosphide	³Π	C_∞v
406	AlP	Aluminum monophosphide	¹Σ	C_∞v
407	GaN	Gallium mononitride	³Π	C_∞v
408	GaN	Gallium mononitride	¹Σ	C_∞v
409	GaP	Gallium monophosphide	³Σ	C_∞v
410	GaP	Gallium monophosphide	¹Σ	C_∞v
411	GaAs	Gallium arsenide	³Π
412	GaAs	Gallium arsenide	¹Σ
413	BN	boron nitride	³Π	C_∞v
414	BN	boron nitride	¹Σ	C_∞v
415	BN⁺	boron nitride cation	²Π	C_∞v
416	AlN	Aluminum nitride	³Π_i	C_∞v
417	AlN	Aluminum nitride	¹Σ	C_∞v
418	CN	Cyano radical	²Σ	C_∞v
419	CN^-	cyanide anion	¹Σ	C_∞v
420	CN⁺	Cyano cation	¹Σ	C_∞v
421	CP^-	carbon monophosphide anion	¹Σ	C_∞v
422	CP⁺	carbon monophosphide cation	³Σ	C_∞v
423	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
424	SiN^-	silicon mononitride anion	¹Σ	C_∞v
425	SiN⁺	silicon mononitride cation	³Π	C_∞v
426	SiP	Silicon monophosphide	²Π	C_∞v
427	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
428	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
429	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
430	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
431	N₂	Nitrogen diatomic
432	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
433	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
434	PN	Phosphorus mononitride	¹Σ	C_∞v
435	PN^-	phosphorus nitride anion	²Π	C_∞v
436	PN⁺	phosphorus nitride cation	²Π	C_∞v
437	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
438	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
439	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
440	AsN	Arsenic mononitride	¹Σ	C_∞v
441	AsP	Arsenic monophosphide	¹Σ	C_∞v
442	As₂	Arsenic diatomic	¹Σ_g	D_∞h
443	HCN	Hydrogen cyanide	¹Σ	C_∞v
444	HCN^-	Hydrogen cyanide anion	²A^'	C_s
445	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
446	HNC⁺	hydrogen isocyanide cation
447	HCP⁺	Phosphaethyne cation
448	NNH	Dinitrogen monohydride	²A^'	C_s
449	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
450	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
451	LiNH₂	lithium amide
452	HBNH	Boranimine	¹Σ	C_∞v
453	CNH₂	Aminomethylidyne radical	²B₂	C_2v
454	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
455	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
456	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
457	HCNH	methyleneazane	²A^'	CS cis
458	HCNH	methyleneazane	²A^'	CS trans
459	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
460	H₂NN	Isodiazene
461	N₂H₂	(E)-diazene	¹A_g	C_2h
462	N₂H₂	(Z)-Diazene	¹A₁	C_2v
463	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
464	CH₂NH	Methanimine	¹A^'	C_s
465	CH₂NH⁺	Methanimine cation
466	CHNH₂	aminomethylene
467	CHNH₂⁺	Aminocarbene cation
468	CH₂PH	Phosphaethene	¹A^'	C_s
469	BH₂NH₂	Boranamine
470	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
471	N₂H₄	Hydrazine	¹A	C₂
472	N₂H₄⁺	hydrazine cation	²A_G	C_2h
473	CH₃NH₂	methyl amine	¹A^'	C_s
474	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
475	SiH₃NH₂	Silane, amino
476	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
477	BH₃PH₃	borane phosphine
478	BH₃NH₃	borane ammonia	¹A₁	C_3v
479	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
480	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
481	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
482	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
483	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
484	N₂H₇⁺	ammonia ammonium dimer
485	LiO	lithium oxide	²Σ	C_∞v
486	LiO^-	lithium oxide anion	¹Σ	C_∞v
487	LiO^-	lithium oxide anion	³Σ	C_∞v
488	LiO⁺	lithium oxide cation	³Σ	C_∞v
489	LiO⁺	lithium oxide cation	¹Σ	C_∞v
490	LiS	Lithium monosulfide	²Π	C_∞v
491	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
492	NaO	sodium monoxide	²Σ	C_∞v
493	NaO^-	sodium oxide anion	¹Σ	C_∞v
494	NaO⁺	sodium oxide cation	³Σ	C_∞v
495	NaS	Sodium sulfide	²Π	C_∞v
496	LiSe	Lithium monoselenide
497	BeO	beryllium oxide	¹Σ	C_∞v
498	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
499	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
500	MgO	magnesium oxide	¹Σ⁺	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

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

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

100

Si⁺

Silicon atom cation

²P

K_h

101

Germanium atom

³P

K_h

102

Ge^-

Germanium anion

⁴S

K_h

103

Ge⁺

Germanium cation

²P

K_h

104

Methylidyne

²Π_1/2

C_∞v

105

Methylidyne

⁴Σ^-

C_∞v

106

CH^-

methylidyne anion

³Σ

C_∞v

107

CH⁺

Methylidyne cation

¹Σ

C_∞v

108

SiH

Silylidyne

²Π

C_∞v

109

SiH^-

silicon monohydride anion

³Σ

C_∞v

110

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

111

GeH

germylidene

²Π

C_∞v

112

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

113

CH₂

Methylene

³B₁

C_2v

114

CH₂

Methylene

³Σ_G

D_∞h

115

CH₂

Methylene

¹A₁

C_2v

116

CH₂^-

methylene anion

²B₁

C_2v

117

CH₂⁺

methylene cation

²A₁

C_2v

118

CH₂⁺

methylene cation

²Π

D_∞h

119

SiH₂

silicon dihydride

¹A₁

C_2v

120

SiH₂

silicon dihydride

³B₁

C_2v

121

SiH₂^-

silicon dihydride anion

²B₁

C_2v

122

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

123

GeH₂

germylene

¹A₁

C_2v

124

GeH₂^-

germylene anion

²B₁

C_2v

125

CH₃

Methyl radical

²A₁

D_3h

126

CH₃^-

methyl anion

¹A₁

C_3v

127

CH₃⁺

methyl cation

¹A₁^'

D_3h

128

SiH₃

Silyl radical

²A₁

C_3v

129

SiH₃^-

Silyl anion

¹A₁

C_3v

130

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

131

GeH₃

Germyl radical

²A₁

C_3v

132

GeH₃⁺

germyl cation

¹A₁^'

D_3h

133

CD₄

methane-d4

¹A₁

T_d

134

CH₂D₂

methane-d2

¹A₁

C_2v

135

CH₃D

methane-d

¹A₁

C_3v

136

CH₄

Methane

¹A₁

T_d

137

CH₄^-

Methane anion

²A₁

T_d

138

CH₄⁺

Methane cation

²B₁

C_2v

139

CH₄⁺

Methane cation

²T₂

T_d

140

CH₄⁺

Methane cation

²B₂

D_2d

141

CHD₃

methane-d3

¹A₁

C_3v

142

SiH₂D₂

silane-d2

143

SiH₄

Silane

¹A₁

T_d

144

GeH₄

Germane

¹A₁

T_d

145

SiH₅⁺

Silane, protonated

146

Nitrogen atom

⁴S

K_h

147

N^-

Nitrogen atom anion

³S

K_h

148

N⁺

Nitrogen atom cation

³P

K_h

149

Phosphorus atom

⁴S

K_h

150

P^-

Phosphorus atom anion

³P

K_h

151

P⁺

Phosphorus atom cation

³P

K_h

152

Vanadium atom

⁴F

K_h

153

V⁺

Vanadium atom cation

⁵D

K_h

154

Arsenic atomic

⁴S

K_h

155

As^-

Arsenic anion

³P

K_h

156

As⁺

Arsenic cation

³P

K_h

157

Imidogen

³Σ^-

C_∞v

158

Imidogen

¹Σ⁺

C_∞v

159

NH^-

Imidogen anion

²Π

C_∞v

160

NH⁺

imidogen cation

²Π

C_∞v

161

phosphorus monohydride

³Σ^-

C_∞v

162

phosphorus monohydride

¹Δ

C_∞v

163

PH^-

phosphorus monohydride anion

²Π

C_∞v

164

PH⁺

phosphorus monohydride cation

²Π

C_∞v

165

AsH

Arsenic monohydride

³Σ

C_∞v

166

AsH

Arsenic monohydride

¹Σ

C_∞v

167

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

168

ND₂

Amidogen-d2

²B₁

C_2v

169

NH₂

Amino radical

²B₁

C_2v

170

NH₂^-

amino anion

¹A₁

C_2v

171

NH₂⁺

Amino cation

³B₁

C_2v

172

NH₂⁺

Amino cation

¹A₁

C_2v

173

PH₂

Phosphino radical

²B₁

C_2v

174

PH₂^-

Phosphino anion

¹A₁

C_2v

175

PH₂⁺

Phosphino cation

¹A₁

C_2v

176

AsH₂

Arsenic dihydride

²A₁

C_2v

177

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

178

ND₃

Ammonia-d3

¹A₁

C_3v

179

NH₃

Ammonia

¹A₁

C_3v

180

NH₃^-

Ammonia anion

²A₁

C_3v

181

NH₃⁺

ammonia cation

²A₂^"

D_3h

182

PH₃

Phosphine

¹A₁

C_3v

183

PH₃⁺

Phosphine cation

²A₁

C_3v

184

AsH₃

Arsine

¹A₁

C_3v

185

AsH₃⁺

Arsine cation

²A₁

C_3v

186

AsH₄⁺

Arsonium

187

NH₄

Ammonium radical

188

NH₄⁺

ammonium cation

¹A₁

T_d

189

PH₄

Phosphoranyl radical

190

PH₄⁺

phosphonium cation

191

Oxygen atom

³S

K_h

192

O^-

Oxygen atom anion

²P

K_h

193

O⁺

Oxygen atom cation

⁴S

K_h

194

Sulfur atom

³P

K_h

195

Sulfur atom

196

S^-

Sulfur atom anion

²P

K_h

197

S⁺

Sulfur atom cation

⁴S

K_h

198

Selenium atom

³P

K_h

199

Se^-

Selenium atom anion

²P

K_h

200

Se⁺

Selenium atom cation

⁴S

K_h

201

Hydroxyl-d

²Π

C_∞v

202

Hydroxyl radical

²Π

C_∞v

203

OH^-

hydroxide anion

¹Σ

C_∞v

204

OH⁺

hydoxyl cation

³Σ

C_∞v

205

OH⁺

hydoxyl cation

¹Σ

C_∞v

206

Mercapto-d

²Π

C_∞v

207

Mercapto radical

²Π

C_∞v

208

HS^-

mercapto anion

¹Σ

C_∞v

209

HS⁺

sulfur monohydride cation

³Σ

C_∞v

210

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

211

HSe

Selenium monohydride

²Π

C_∞v

212

HSe^-

selenium monohydride anion

¹Σ

C_∞v

213

HSe⁺

selenium monohydride cation

³Σ

C_∞v

214

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

215

D₂O

Deuterium oxide

¹A₁

C_2v

216

H₂O

Water

¹A₁

C_2v

217

H₂O^-

water anion

²A₁

C_2v

218

H₂O^-

water anion

²A^'

C_s

219

H₂O⁺

water cation

²B₁

C_2v

220

HDO

Water-d1

¹A₁

C_2v

221

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

222

H₂S

Hydrogen sulfide

¹A₁

C_2v

223

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

224

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

225

H₂Se

Hydrogen selenide

¹A₁

C_2v

226

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

227

H₃O⁺

hydronium cation

¹A₁

C_3v

228

H₃S⁺

Sulfonium cation

¹A₁

C_3v

229

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

230

Fluorine atom

²P

K_h

231

F^-

Fluorine atom anion

¹S

K_h

232

F⁺

Fluorine atom cation

³S

K_h

233

F⁺

Fluorine atom cation

¹D

K_h

234

Chlorine atom

²P

K_h

235

Cl^-

Chlorine atom anion

¹S

K_h

236

Cl⁺

Chlorine atom cation

³P

K_h

237

Cl⁺

Chlorine atom cation

¹D

K_h

238

Bromine atom

²P

K_h

239

Br^-

Bromine atom anion

¹S

K_h

240

Br⁺

Bromine atom cation

³P

K_h

241

Hydrofluoric acid-d

¹Σ

C_∞v

242

Hydrogen fluoride

¹Σ

C_∞v

243

HF^-

hydrogen fluoride anion

²Σ

C_∞v

244

HF⁺

hydrogen fluoride cation

²Π

C_∞v

245

DCl

Hydrochloric acid-d

¹Σ

C_∞v

246

HCl

Hydrogen chloride

¹Σ

C_∞v

247

HCl^-

hydrogen chloride anion

²Σ

C_∞v

248

HCl⁺

hydrogen chloride cation

²Π

C_∞v

249

HBr

hydrogen bromide

¹Σ

C_∞v

250

HBr^-

hydrogen bromide anion

²Σ

C_∞v

251

HBr⁺

hydrogen bromide cation

²Π

C_∞v

252

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

253

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

254

Neon atom

¹S

K_h

255

Neon atom

256

Ne^-

Neon atom anion

²S

K_h

257

Ne⁺

Neon atom cation

²P

K_h

258

Argon atom

¹S

K_h

259

Ar^-

Argon atom anion

²S

K_h

260

Ar⁺

Argon atom cation

²P

K_h

261

Krypton atom

¹S

K_h

262

Kr⁺

Krypton cation

²P

K_h

263

HeLi⁺

Helium Lithium cation

264

NeH

neon hydrogen

²Σ

C_∞v

265

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

266

ArH⁺

Argon hydride cation

¹Σ

C_∞v

267

KrH⁺

Protonated Krypton

¹Σ

C_∞v

268

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

269

Li₂

Lithium diatomic

¹Σ_g

D_∞v

270

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

271

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

272

NaLi

lithium sodium

¹Σ

C_∞v

273

NaLi^-

lithium sodium anion

²Σ

C_∞v

274

NaLi⁺

lithium sodium cation

²Σ

C_∞v

275

Na₂

Sodium diatomic

¹Σ_g

D_∞h

276

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

277

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

278

LiBe

Lithium Beryllium

²Σ

C_∞v

279

LiMg

Lithium magnesium

²Σ

C_∞v

280

NaBe

Sodium Beryllium

²Σ

C_∞v

281

NaMg

Sodium Magnesium

²Σ

C_∞v

282

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

283

Be₂

Beryllium diatomic

³Π_g

D_∞h

284

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

285

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

286

BeMg

Beryllium Magnesium

¹Σ

C_∞v

287

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

288

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

289

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

290

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

291

LiB

Lithium boride

³Π

C_∞v

292

LiAl

Lithium Aluminum

293

NaAl

Sodium aluminum

¹Σ

C_∞v

294

BeB

Beryllium monoboride

²Π

C_∞v

295

B₂

Boron diatomic

³Σ_g

D_∞h

296

B₂

Boron diatomic

¹Σ_g

D_∞h

297

B₂

Boron diatomic

⁵Σ_u

D_∞h

298

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

299

B₂⁺

Boron diatomic cation

²Π

D_∞h

300

BAl

Boron Aluminum

³Σ

C_∞v

301

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

302

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

303

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

304

BGa

Boron Gallium

³Σ

C_∞v

305

AlGa

Aluminum Gallium

³Σ

C_∞v

306

AlGa

Aluminum Gallium

¹Σ

C_∞v

307

Ga₂

Gallium diatomic

³P_iu

308

HBBH

Diborane(2)

³Σ_G

D_∞h

309

LiBH₄

Lithium borohydride

¹A₁

C_3v

310

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

311

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

312

B₂H₆

Diborane

¹A_g

D_2h

313

B₂H₆⁺

Diborane cation

314

Al₂H₆

dialane

¹A_G

D_2h

315

Ga₂H₆

digallane

¹A_G

D_2h

316

LiC

Lithium Carbide

⁴Σ

C_∞v

317

BeC

Beryllium Carbide

³Σ^-

C_∞v

318

BeC

Beryllium Carbide

319

CaC

Calcium monocarbide

320

boron monocarbide

⁴Σ^-

C_∞v

321

boron monocarbide

²Π

C_∞v

322

BC^-

boron monocarbide anion

³Π_u

C_∞v

323

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

324

BC⁺

boron monocarbide cation

³Σ

C_∞v

325

BC⁺

boron monocarbide cation

¹Σ

C_∞v

326

AlC

Aluminum carbide

⁴Σ

C_∞v

327

BSi

Boron silicide

⁴Σ

C_∞v

328

BSi

Boron silicide

²Σ

C_∞v

329

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

330

C₂

Carbon diatomic

³Π_u

D_∞h

331

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

332

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

333

C₂⁺

carbon diatomic cation

²Π

D_∞h

334

SiC

silicon monocarbide

³Σ

C_∞v

335

SiC

silicon monocarbide

¹Σ

C_∞v

336

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

337

SiC⁺

silicon monocarbide cation

²Π

C_∞v

338

Si₂

Silicon diatomic

³Σ_g

D_∞h

339

Si₂

Silicon diatomic

¹Σ_g

D_∞h

340

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

341

Si₂⁺

silcon diatomic cation

²Π

D_∞h

342

GeC

Germanium monocarbide

¹Σ

C_∞v

343

GeC

Germanium monocarbide

344

SiGe

Silicon Germanium

345

Ge₂

Germanium diatomic

³Σ_g

D_∞h

346

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

347

C₂H

Ethynyl radical

²Σ

C_∞v

348

C₂H^-

Ethynyl anion

¹Σ

C_∞v

349

C₂H⁺

Ethynyl cation

³Π

C_∞v

350

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

351

C₂H₂

Acetylene

¹Σ_g

D_∞h

352

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

353

C₂H₂⁺

acetylene cation

354

CCH₂

vinylidene

¹A₁

C_2v

355

CCH₂

vinylidene

³B₂

C_2v

356

H₂CC^-

vinylidene anion

357

HCCH^-

acetylene anion

358

HCCH^-

acetylene anion

359

Si₂H₂

disilyne

360

Si₂H₂

disilyne

361

Si₂H₂

disilyne

362

Si₂H₂

disilyne

363

CH₃Li

methyl lithium

¹A₁

C_3v

364

CH₂BH

methyleneborane

¹A₁

C_2v

365

C₂H₃

vinyl

²A^'

C_s

366

C₂H₃^-

vinyl anion

¹A^'

C_s

367

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

368

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

369

C₂H₄

Ethylene

¹A_g

D_2h

370

C₂H₄^-

Ethylene anion

²A_g

C_2h

371

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

372

C₂H₄⁺

Ethylene cation

²B₃

D₂

373

CH₃CH

methylmethylene

³A^"

C_s

374

Si₂H₄

Disilene

375

Si₂H₄

Disilene

376

Si₂H₄

Disilene

377

CH₃BH₂

methylborane

¹A^'

C_s

378

C₂H₅

Ethyl radical

²A^'

C_s

379

C₂H₅^-

Ethyl anion

¹A^'

C_s

380

C₂H₆

Ethane

¹A_1g

D_3d

381

C₂H₆

Ethane

¹A₁^'

D_3h

382

C₂H₆⁺

ethane cation

²B_g

C_2h

383

C₂H₆⁺

ethane cation

²A_g

C_i

384

Si₂H₆

disilane

¹E_u

D_3d

385

GeH₃CH₃

methyl germane

¹A₁

C_3v

386

C₂H₇⁺

Ethane, protonated

¹A

C₂

387

LiN

Lithium Nitride

³Σ

C_∞v

388

LiN

Lithium Nitride

¹Σ

C_∞v

389

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

390

LiP

Lithium monophosphide

391

LiP

Lithium monophosphide

392

BeN

Beryllium mononitride

⁴Σ

C_∞v

393

BeN

Beryllium mononitride

²Π

C_∞v

394

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

395

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

396

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

397

MgN

Magnesium Nitride

398

MgN

Magnesium Nitride

399

BN^-

boron nitride anion

²Σ

C_∞v

400

AlN^-

aluminum mononitride anion

²Σ

C_∞v

401

AlN⁺

aluminum mononitride cation

²Π

C_∞v

402

Boron monophosphide

³Π

C_∞v

403

Boron monophosphide

¹Σ

C_∞v

404

AlP

Aluminum monophosphide

³Σ

C_∞v

405

AlP

Aluminum monophosphide

³Π

C_∞v

406

AlP

Aluminum monophosphide

¹Σ

C_∞v

407

GaN

Gallium mononitride

³Π

C_∞v

408

GaN

Gallium mononitride

¹Σ

C_∞v

409

GaP

Gallium monophosphide

³Σ

C_∞v

410

GaP

Gallium monophosphide

¹Σ

C_∞v

411

GaAs

Gallium arsenide

³Π

412

GaAs

Gallium arsenide

¹Σ

413

boron nitride

³Π

C_∞v

414

boron nitride

¹Σ

C_∞v

415

BN⁺

boron nitride cation

²Π

C_∞v

416

AlN

Aluminum nitride

³Π_i

C_∞v

417

AlN

Aluminum nitride

¹Σ

C_∞v

418

Cyano radical

²Σ

C_∞v

419

CN^-

cyanide anion

¹Σ

C_∞v

420

CN⁺

Cyano cation

¹Σ

C_∞v

421

CP^-

carbon monophosphide anion

¹Σ

C_∞v

422

CP⁺

carbon monophosphide cation

³Σ

C_∞v

423

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

424

SiN^-

silicon mononitride anion

¹Σ

C_∞v

425

SiN⁺

silicon mononitride cation

³Π

C_∞v

426

SiP

Silicon monophosphide

²Π

C_∞v

427

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

428

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

429

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

430

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

431

N₂

Nitrogen diatomic

432

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

433

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

434

Phosphorus mononitride

¹Σ

C_∞v

435

PN^-

phosphorus nitride anion

²Π

C_∞v

436

PN⁺

phosphorus nitride cation

²Π

C_∞v

437

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

438

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

439

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

440

AsN

Arsenic mononitride

¹Σ

C_∞v

441

AsP

Arsenic monophosphide

¹Σ

C_∞v

442

As₂

Arsenic diatomic

¹Σ_g

D_∞h

443

HCN

Hydrogen cyanide

¹Σ

C_∞v

444

HCN^-

Hydrogen cyanide anion

²A^'

C_s

445

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

446

HNC⁺

hydrogen isocyanide cation

447

HCP⁺

Phosphaethyne cation

448

NNH

Dinitrogen monohydride

²A^'

C_s

449

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

450

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

451

LiNH₂

lithium amide

452

HBNH

Boranimine

¹Σ

C_∞v

453

CNH₂

Aminomethylidyne radical

²B₂

C_2v

454

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

455

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

456

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

457

HCNH

methyleneazane

²A^'

CS cis

458

HCNH

methyleneazane

²A^'

CS trans

459

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

460

H₂NN

Isodiazene

461

N₂H₂

(E)-diazene

¹A_g

C_2h

462

N₂H₂

(Z)-Diazene

¹A₁

C_2v

463

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

464

CH₂NH

Methanimine

¹A^'

C_s

465

CH₂NH⁺

Methanimine cation

466

CHNH₂

aminomethylene

467

CHNH₂⁺

Aminocarbene cation

468

CH₂PH

Phosphaethene

¹A^'

C_s

469

BH₂NH₂

Boranamine

470

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

471

N₂H₄

Hydrazine

¹A

C₂

472

N₂H₄⁺

hydrazine cation

²A_G

C_2h

473

CH₃NH₂

methyl amine

¹A^'

C_s

474

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

475

SiH₃NH₂

Silane, amino

476

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

477

BH₃PH₃

borane phosphine

478

BH₃NH₃

borane ammonia

¹A₁

C_3v

479

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

480

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

481

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

482

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

483

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

484

N₂H₇⁺

ammonia ammonium dimer

485

LiO

lithium oxide

²Σ

C_∞v

486

LiO^-

lithium oxide anion

¹Σ

C_∞v

487

LiO^-

lithium oxide anion

³Σ

C_∞v

488

LiO⁺

lithium oxide cation

³Σ

C_∞v

489

LiO⁺

lithium oxide cation

¹Σ

C_∞v

490

LiS

Lithium monosulfide

²Π

C_∞v

491

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

492

NaO

sodium monoxide

²Σ

C_∞v

493

NaO^-

sodium oxide anion

¹Σ

C_∞v

494

NaO⁺

sodium oxide cation

³Σ

C_∞v

495

NaS

Sodium sulfide

²Π

C_∞v

496

LiSe

Lithium monoselenide

497

BeO

beryllium oxide

¹Σ

C_∞v

498

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

499

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

500

MgO

magnesium oxide

¹Σ⁺

C_∞v

501

MgO^-

magnesium oxide anion

²Σ

C_∞v

502

MgO⁺

magnesium oxide cation

²Π

C_∞v

503

CaO

Calcium monoxide

¹Σ

C_∞v

504

MgS^-

magnesium sulfide anion

²Σ

C_∞v

505

MgS⁺

magnesium sulfide cation

²Π

C_∞v

506

CaS

Calcium sulfide

¹Σ

C_∞v

507

ZnO

zinc monoxide

¹Σ

C_∞v

508

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

509

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

510

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

511

boron monoxide

²Σ

C_∞v

512

BO^-

boron monoxide anion

¹Σ

C_∞v

513

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

514

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

515

BS^-

boron monosulfide anion

¹Σ

C_∞v

516

BS⁺

boron monosulfide cation

¹Σ

C_∞v

517

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

518

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

519

ScO

Scandium monoxide

²Σ

C_∞v

520

GaO

Gallium monoxide

²Σ

C_∞v

521

GaS

Gallium monosulfide

522

BO⁺

boron monoxide cation

¹Σ

C_∞v

523

Carbon monoxide

¹Σ

C_∞v

524

Carbon monoxide

³Π

C_∞v

525

CO^-

carbon monoxide anion

²Π

C_∞v

526

CO⁺

carbon monoxide cation

²Σ

C_∞v

527

carbon monosulfide

¹Σ

C_∞v

528

CS^-

carbon monosulfide anion

²Π

C_∞v

529

CS⁺

carbon monosulfide cation

²Σ

C_∞v

530

SiO

Silicon monoxide

¹Σ

C_∞v

531

SiO^-

silicon monoxide anion

²Π

C_∞v

532

SiO⁺

silicon monoxide cation

²Σ

C_∞v

533

SiS

silicon monosulfide

¹Σ

C_∞v

534

SiS^-

silicon monosulfide anion

²Π

C_∞v

535

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

536

TiO

Titanium monoxide

³Δ

C_∞v

537

CSe

Carbon monoselenide

¹Σ

C_∞v

538

CSe^-

Carbon monoselenide anion

²Π

C_∞v

539

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

540

GeO

Germanium monoxide

¹Σ

C_∞v

541

GeS

Germanium monosulfide

¹Σ

C_∞v

542

SiSe

Silicon Monoselenide

543

SiSe⁺

Silicon Monoselenide cation

544

GeSe

Germanium monoselenide

545

Nitric oxide

²Π

C_∞v

546

NO^-

nitric oxide anion

³Σ

C_∞v

547

NO^-

nitric oxide anion

¹Δ

C_∞v

548

NO⁺

nitric oxide cation

¹Σ

C_∞v

549

Mononitrogen monosulfide

²Π

C_∞v

550

NS^-

nitrogen sulfide anion

³Σ

C_∞v

551

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

552

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

553

Phosphorus monoxide

²Π

C_∞v

554

PO^-

phosphorus monoxide anion

³Σ

C_∞v

555

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

556

phosphorus sulfide

²Σ

C_∞v

557

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

558

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

559

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

560

Vanadium monoxide

⁴Σ^-

561

AsO

Arsenic monoxide

²Π

C_∞v

562

NSe

Nitrogen monoselenide

²Π

C_∞v

563

AsS

Arsenic monosulfide

²Π

C_∞v

564

PSe

Phosphorus monoselenide

²Π

C_∞v

565

AsSe

Arsenic monoselenide

²Π

C_∞v

566

O₂

Oxygen diatomic

³Σ_g

D_∞h

567

O₂

Oxygen diatomic

¹Δ_g

D_∞h

568

O₂^-

oxygen diatomic anion

²Π

D_∞h

569

O₂^--

dioxygen dianion

570

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

571

Sulfur monoxide

³Σ

C_∞v

572

Sulfur monoxide

¹Σ

C_∞v

573

SO^-

sulfur monoxide anion

²Π

C_∞v

574

SO⁺

sulfur monoxide cation

²Π

C_∞v

575

S₂

Sulfur diatomic

³Σ_g

D_∞h

576

S₂

Sulfur diatomic

¹Σ

D_∞h

577

S₂^-

sulfur diatomic anion

²Π

D_∞h

578

S₂⁺

sulfur diatomic cation

²Π

D_∞h

579

SeO

Selenium monoxide

³Σ

C_∞v

580

SeO

Selenium monoxide

¹?

C_∞v

581

SeO^-

selenium monoxide anion

²Π

C_∞v

582

SeO⁺

selenium monoxide cation

²Π

C_∞v

583

SeS^-

selenium monosulfide anion

²Π

C_∞v

584

SeS⁺

selenium monosulfide cation

²Π

C_∞v

585

Se₂

Selenium diatomic

³Σ_g

D_∞h

586

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

587

Se₂^-

selenium diatomic anion

²Π

D_∞h

588

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

589

LiOH

lithium hydroxide

¹Σ

C_∞v

590

BeOH

beryllium monohydroxide

²A^'

C_s

591

BeOH

beryllium monohydroxide

²Σ

C_∞v

592

HBO

Boron hydride oxide

¹Σ

C_∞v

593

HBS

hydrogen boron sulfide

¹Σ

C_∞v

594

COH

Hydroxymethylidyne

595

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

596

HCO

Formyl radical

²A^'

C_s

597

HCO^-

formyl anion

¹A^'

C_s

598

HCO⁺

Formyl cation

¹Σ

C_∞v

599

HCS

Thioformyl radical

²A^'

C_s

600

HCS^-

Thioformyl anion

¹A^'

C_s

601

HCS⁺

Thioformyl cation

¹Σ

C_∞v

602

HNO

Nitrosyl hydride

¹A^'

C_s

603

HNO^-

Nitrosyl hydride anion

²A^"

C_s

604

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

605

NOH

Hydroxyimidogen

³A^"

C_s

606

NOH⁺

O-protonated nitric oxide

²A^'

C_s

607

HNS

Sulfur imide

¹A^'

C_s

608

HNS^-

Sulfur imide anion

²A

C_s

609

HO₂

Hydroperoxy radical

²A^"

C_s

610

HO₂^-

Hydroperoxy anion

¹A^'

C_s

611

HO₂⁺

Hydroperoxy cation

³A^"

C_s

612

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

613

HSO⁺

Sulfur Monoxide, S-protonated

614

SOH

Sulfur Hydroxide

615

SOH⁺

Sulfur Monoxide, protonated

616

HS₂

Thiosulfeno radical

²A^"

C_s

617

H₂CO

Formaldehyde

¹A₁

C_2v

618

H₂CO^-

formaldehyde anion

²A^'

C_s

619

H₂CO^-

formaldehyde anion

620

H₂CO⁺

formaldehyde cation

²B₂

C_2v

621

HOCH

hydroxycarbene

¹A^'

CS trans

622

HOCH

hydroxycarbene

¹A^'

CS cis

623

H₂CS

Thioformaldehyde

¹A₁

C_2v

624

H₂CS^-

thioformaldehyde anion

625

H₂CS^-

thioformaldehyde anion

626

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

627

H₂CSe

Selenoformaldehyde

628

H₂NO

nitroxide

²B₁

C_2v

629

H₂NO

nitroxide

²A^'

C_s

630

H₂O₂

Hydrogen peroxide

¹A

C₂

631

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

632

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

633

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

634

H₂OO

water oxide

635

HOSH

hydrogen thioperoxide

636

H₂S₂

Disulfane

¹A

C₂

637

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

638

H₂Se₂

hydrogen diselenide

639

CH₂OH

Hydroxymethyl radical

²A

C₁

640

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

641

CH₃O^-

methoxy anion

¹A₁

C_3v

642

CH₃O⁺

Methoxy cation

³A₁

C_3v

643

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

644

NH₂OH

hydroxylamine

¹A^'

C_s

645

NH₂OH⁺

Hydroxylamine cation

646

NH₃O

Ammonia Oxide

¹A₁

C_3v

647

H₂POH

Phosphinous acid

¹A₁^'

CS trans

648

H₂POH

Phosphinous acid

¹A₁^'

CS cis

649

H₃PO

Phosphine oxide

¹A₁

C_3v

650

NH₂SH

Thiohydroxylamine

651

NH₂SH

Thiohydroxylamine

652

NH₃S

sulfidoazane

653

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

654

CH₃OH

Methyl alcohol

¹A^'

C_s

655

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

656

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

657

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

658

CH₃OH⁺

Methyl alcohol cation

²A

C₁

659

CH₃SH

Methanethiol

¹A^'

C_s

660

CH₃SH⁺

Methanethiol cation

²A^"

C_s

661

SiH₃OH

silanol

662

NH₂OH₂⁺

protonated hydroxylamine

663

NH₃OH⁺

N-protonated hydroxylamine

664

H₂OH₂O

water dimer

¹A^'

C_s

665

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

666

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

667

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

668

LiF

lithium fluoride

¹Σ

C_∞v

669

LiCl

lithium chloride

¹Σ

C_∞v

670

LiCl^-

lithium chloride anion

²Σ

C_∞v

671

LiCl⁺

lithium chloride cation

²Π

C_∞v

672

NaF

sodium fluoride

¹Σ

C_∞v

673

NaF^-

sodium fluoride anion

²Σ

C_∞v

674

NaF⁺

sodium fluoride cation

²Σ

C_∞v

675

NaCl

Sodium Chloride

¹Σ

C_∞v

676

NaCl^-

sodium chloride anion

²Σ

C_∞v

677

NaCl⁺

sodium chloride cation

²Π

C_∞v

678

LiBr

Lithium Bromide

¹Σ

C_∞v

679

LiBr^-

lithium bromide anion

²Σ

C_∞v

680

LiBr⁺

lithium bromide cation

²Π

C_∞v

681

NaBr

Sodium Bromide

¹Σ

C_∞v

682

NaBr^-

sodium bromide anion

²Σ

C_∞v

683

NaBr⁺

sodium bromide cation

²Π

C_∞v

684

LiF^-

lithium fluoride anion

²Σ

C_∞v

685

LiF⁺

lithium fluoride cation

²Π

C_∞v

686

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

687

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

688

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

689

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

690

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

691

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

692

TiCl

Titanium Monochloride

⁴Σ

C_∞v

693

ZnF

Zinc monofluoride

²Σ

C_∞v

694

CaBr

Calcium monobromide

695

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

696

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

697

Boron monofluoride

¹Σ

C_∞v

698

BF^-

Boron monofluoride anion

²Π

C_∞v

699

BF⁺

Boron monofluoride cation

²Σ

C_∞v

700

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

701

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

702

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

703

BCl^-

boron monochloride anion

²Π

C_∞v

704

BCl⁺

boron monochloride cation

²Σ

C_∞v

705

AlCl

Aluminum monochloride

¹Σ

C_∞v

706

AlCl^-

aluminum monochloride anion

²Π

C_∞v

707

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

708

ScF

Scandium monofluoride

¹Σ

C_∞v

709

BBr

Boron monobromide

¹Σ

C_∞v

710

GaF

Gallium monofluoride

¹Σ

C_∞v

711

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

712

AlBr

Aluminum monobromide

713

GaCl

Gallium monochloride

¹Σ_G

C_∞v

714

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

715

GaBr

Gallium monobromide

716

Fluoromethylidyne

²Π

C_∞v

717

CF^-

carbon monofluoride anion

³Σ

C_∞v

718

CF^-

carbon monofluoride anion

¹Σ

C_∞v

719

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

720

CCl^-

carbon monochloride anion

³Σ

C_∞v

721

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

722

SiF

silicon monofluoride

²Π

C_∞v

723

SiF^-

silicon monofluoride anion

³Σ

C_∞v

724

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

725

SiCl

Clorosilylidyne

²Π

C_∞v

726

SiCl^-

silicon monochloride anion

³Σ

C_∞v

727

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

728

CBr

Carbon monobromide

²Π

C_∞v

729

GeF

Germanium monofluoride

²Π

C_∞v

730

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

731

GeCl

Germanium monochloride

²Π

C_∞v

732

GeCl⁺

Germanium monochloride cation

733

SiBr

Silicon monobromide

²Π

C_∞v

734

SiBr⁺

Silicon monobromide cation

735

nitrogen fluoride

¹Σ

C_∞v

736

NF^-

nitrogen monofluorine anion

²Π

C_∞v

737

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

738

NCl

nitrogen monochloride

³Σ

C_∞v

739

NCl

nitrogen monochloride

¹Σ

C_∞v

740

NCl^-

nitrogen monochloride anion

²Π

C_∞v

741

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

742

phosphorus monofluoride

¹Δ

C_∞v

743

PF^-

phosphorus monofluoride anion

²Π

C_∞v

744

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

745

PCl

phosphorus chloride

¹Σ

C_∞v

746

PCl^-

phosphorus monochloride anion

²Π

C_∞v

747

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

748

AsF

Arsenic monofluoride

³Σ

C_∞v

749

AsF

Arsenic monofluoride

¹Δ

C_∞v

750

NBr

nitrogen monobromide

³Σ^-

C_∞v

751

AsCl

Arsenic monochloride

³Σ

C_∞v

752

PBr

Phosphorus monobromide

753

Oxygen monofluoride

²Π

C_∞v

754

FO^-

flourine oxide anion

¹Σ

C_∞v

755

FO⁺

fluorine monoxide cation

³Σ

C_∞v

756

ClO

Monochlorine monoxide

²Π

C_∞v

757

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

758

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

759

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

760

Monosulfur monofluoride

²Π

C_∞v

761

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

762

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

763

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

764

SCl

sulfur monochloride

²Π

C_∞v

765

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

766

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

767

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

768

BrO

Bromine monoxide

²Π

C_∞v

769

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

770

BrO⁺

Bromine monoxide cation

771

SeF

Selenium monofluoride

²Π

C_∞v

772

SBr

Sulfur monobromide radical

773

SBr⁺

Sulfur monobromide cation

774

SeCl

Selenium monochloride

²Π

C_∞v

775

SeBr

Selenium monobromide

776

BrCl

Bromine monochloride

¹Σ

C_∞v

777

F₂

Fluorine diatomic

¹Σ_g

D_∞h

778

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

779

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

780

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

781

ClF⁺

clorine monofluoride cation

²Π

C_∞v

782

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

783

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

784

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

785

BrF

Bromine monofluoride

¹Σ

C_∞v

786

BrF^-

bromine fluoride anion

²Σ

C_∞v

787

BrF⁺

bromine fluoride cation

²Π

C_∞v

788

BrCl^-

bromine chloride anion

²Σ

C_∞v

789

BrCl⁺

bromine chloride cation

²Π

C_∞v

790

Br₂

Bromine diatomic

¹Σ_g

D_∞h

791

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

792

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

793

HCF

Fluoromethylene

¹A^'

C_s

794

HCF

Fluoromethylene

³A^"

C_s

795

HCCl

Chloromethylene

¹A^'

C_s

796

HCCl

Chloromethylene

³A^"

C_s

797

HSiF

fluorosilylene

798

HSiCl

Chlorosilylene

799

HSiBr

monobromosilylene

800

CHBr

bromomethylene

¹A^'

C_s

801

CHBr

bromomethylene

³A^"

C_s

802

HOF

Hypofluorous acid

¹A^'

C_s

803

HOCl

hypochlorous acid

¹A^'

C_s

804

HOCl⁺

hypochlorous acid cation

805

HOBr

Hypobromous acid

¹A^'

C_s

806

HOBr⁺

Hypobromous acid cation

²A^"

C_s

807

F₂H⁺

Fluorine, protonated

¹A^'

C_s

808

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

809

ClFH⁺

Chlorine fluoride, F-protonated

810

FClH⁺

Chlorine fluoride, Cl-protonated

811

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

812

CH₂Br

bromomethyl radical

²A^'

C_s

813

CH₂Br

bromomethyl radical

814

CH₂F

fluoromethyl radical

²A

C_s

815

CH₂F⁺

fluoromethyl cation

816

CH₂Cl⁺

chloromethyl cation

817

CH₂Cl

chloromethyl radical

²A^'

C_s

818

CH₂Cl

chloromethyl radical

²B₁

C_2v

819

NH₂F

monofluoroamine

¹A^'

C_s

820

NH₂Cl

chloramine

¹A^'

C_s

821

CH₃F⁺

methyl fluoride cation

822

CD₃F

methylfluoride-d3

¹A₁

C_3v

823

CH₃F

Methyl fluoride

¹A₁

C_3v

824

CD₃Cl

methyl chloride d3

¹A₁

C_3v

825

CH₃Cl

Methyl chloride

¹A₁

C_3v

826

CH₃Cl⁺

Methyl chloride cation

827

SiH₃F

monofluorosilane

¹A₁

C_3v

828

SiH₃Cl

chlorosilane

¹A₁

C₁

829

CH₃Br

methyl bromide

¹A₁

C_3v

830

GeH₃F

monofluorogermane

831

GeH₃Cl

monochlorogermane

832

SiH₃Br

bromosilane

¹A₁

C_3v

833

NH₃Cl⁺

protonated monochloroammonia

834

CH₃ClH⁺

methyl chloride, protonated

835

NH₄Cl

Ammonium chloride

836

LiNe⁺

Lithium Neon cation

837

Ne₂

Neon diatomic

¹Σ_g

D_∞h

838

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

839

Ar₂

Argon diatomic

¹S_g

D_∞h

840

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

841

Li₃

Lithium trimer

²B₂

C_2v

842

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

843

C₃

carbon trimer

¹Σ_g

D_∞h

844

C₃

carbon trimer

¹A₁

C_2v

845

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

846

SiC₂

Silicon dicarbide

847

C₃H₃

cyclopropenyl radical

²A^'

C_s

848

C₃H₃^-

Propargyl anion

¹A^'

C_s

849

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

850

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

851

C₃H₄

cyclopropene

¹A₁

C_2v

852

CH₂CCH₂

allene

¹A₁

D_2d

853

CH₃CCH

propyne

¹A^'

C_3v

854

C₃H₅

Allyl radical

²A₂

C_2v

855

C₃H₅

Allyl radical

²A^"

C_s

856

C₃H₅⁺

Allyl cation

¹A₁

C_2v

857

CH₃CHCH

1-propenyl radical

²A^'

C_s

858

C₃H₆

Cyclopropane

¹A₁^'

D_3h

859

CH₂CHCH₃

Propene

¹A^'

C_s

860

C₃H₇

n-Propyl radical

²A^"

C₁

861

C₃H₇⁺

cyclopropane, protonated

862

CH₃CHCH₃

Isopropyl radical

²A

C₂

863

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

864

C₃H₈

Propane

¹A₁

C_2v

865

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

866

Si₃H₈

trisilane

867

LiCN

lithium cyanide

¹Σ

C*V LiCN

868

LiCN

lithium cyanide

¹A^'

C_s

869

LiCN

lithium cyanide

¹Σ

C*V LiNC

870

NaCN

Sodium Cyanide

¹Σ

C_∞v

871

NaCN

Sodium Cyanide

¹A

C_s

872

NaCN

Sodium Cyanide

¹Σ

C_∞v

873

ZnCN

Zinc monocyanide

²Σ

C_∞v

874

ZnNC

Zinc isocyanide

²Σ

C_∞v

875

AlCN

Aluminum monocyanide

876

AlNC

Aluminum isocyanide

877

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

878

CNN

Diazocarbene

879

NCN

Cyanoimidogen

³Σ_g

D_∞h

880

NCN

Cyanoimidogen

¹Σ_g

D_∞h

881

N₃

azide radical

²Π_g

D_∞h

882

N₃⁺

azide cation

³Σ_g

D_∞h

883

N₃⁺

azide cation

³Σ

C_∞v

884

HCCN

cyanomethylene

³A^"

C_s

885

HCCN

cyanomethylene

³Σ

C_∞v

886

HCCN

cyanomethylene

887

HN₃

hydrogen azide

¹A^'

C_s

888

HN₃⁺

Hydrazoic acid cation

889

HNCNH

diiminomethane

¹A

C₂

890

CH₂NN

diazomethane

¹A₁

C_2v

891

NH₂CN

cyanamide

¹A^'

C_s

892

NH₂CN

cyanamide

¹A₁

C_2v

893

HNNNH⁺

1,2-Triazadienium

894

NH₂NN⁺

hydrazoic acid, protonated

895

CH₃CN

Acetonitrile

¹A₁

C_3v

896

CH₃CN^-

acetonitrile anion

²E

C_3v

897

CH₃CN^-

acetonitrile anion

²A^'

C_s

898

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

899

CH₃NC

methyl isocyanide

¹A₁

C_3v

900

CHNCH₂

2H-Azirine

901

CHNHCH

1H-Azirine

902

H₂CCNH

Ethenimine

903

H₂CNCH

methyleneaminomethylene

904

HCCNH₂

Ethynamine

905

HCNCH₂⁺

2H-Azirine cation

906

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

907

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

908

NH₂CNH⁺

cyanamide, cn protonated

909

NH₃CN⁺

cyanamide, amine protonated

910

CH₂CHNH

vinylazine

²A^"

CS cis

911

CH₂CHNH

vinylazine

²A^"

CS trans

912

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

913

NHCHNH₂

aminomethanimine

¹A

C₁

914

CH₃CHNH

ethanimine

¹A^'

CS NH down

915

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

916

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

917

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

918

CH₃CH₂NH₂

Ethylamine

919

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

920

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

921

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

922

Li₂O

dilithium oxide

¹Σ_g

D_∞h

923

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

924

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

925

Li₂S

dilithium sulfide

¹A₁

C_2v

926

Na₂O

disodium monoxide

¹Σ_g

Linear

927

Na₂O

disodium monoxide

¹A₁

C_2v

928

Na₂S

Sodium sulfide

929

Na₂S

Sodium sulfide

930

LiO₂

Lithium dioxide

931

NaO₂

Sodium superoxide

932

CCO

Dicarbon monoxide

³Σ

C_∞v

933

CCO

Dicarbon monoxide

¹Π

C_∞v

934

NCO

isocyanato radical

²Π

C_∞v

935

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

936

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

937

N₂O

Nitrous oxide

¹Σ

C_∞v

938

N₂O^-

Nitrous oxide anion

²A^'

C_s

939

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

940

NNS

Nitrogen sulfide

¹Σ

C_∞v

941

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

942

CO₂

Carbon dioxide

¹Σ_g

D_∞h

943

CO₂^-

Carbon dioxide anion

²A₁

C_2v

944

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

945

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

946

OCS

Carbonyl sulfide

¹Σ

C_∞v

947

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

948

CS₂

Carbon disulfide

¹Σ_g

D_∞h

949

CS₂^-

Carbon disulfide anion

²A₁

C_2v

950

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

951

TiO₂

Titanium dioxide

¹A₁

C_2v

952

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

953

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

954

OCSe

Carbonyl selenide

¹Σ

C_∞v

955

SCSe

Carbon sulfide selenide

956

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

957

CSe₂

Carbon diselenide

¹A₁

D_∞h

958

NO₂

Nitrogen dioxide

²A₁

C_2v

959

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

960

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

961

NSO

sulfinyl amidogen

962

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

963

SNO

Nitrogen oxide sulfide

964

AsO₂

Aresenic dioxide

²A₁

C_2v

965

O₃

Ozone

¹A₁

C_s

966

O₃^-

Ozone anion

²B₁

C_2v

967

O₃⁺

Ozone cation

²A₁

C_2v

968

SO₂

Sulfur dioxide

¹A₁

C_2v

969

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

970

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

971

SSO

Disulfur monoxide

¹A^'

C_s

972

S₃

Sulfur trimer

¹A₁

C_2v

973

S₃

Sulfur trimer

974

S₃^-

Sulfur trimer anion

²B₁

C_2v

975

S₃⁺

Sulfur trimer cation

²B₂

C_2v

976

SeO₂

Selenium dioxide

¹A₁

C_2v

977

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

978

HCCO

ketenyl radical

²Π

C_∞v

979

HCCO

ketenyl radical

²A^"

C_s

980

HCNO

fulminic acid

¹Σ

C_∞v

981

HCNO

fulminic acid

¹A^'

C_s

982

HNCO

Isocyanic acid

¹A^'

C_s

983

HOCN

cyanic acid

¹A^'

C_s

984

HNCS

Isothiocyanic acid

985

HNCS

Isothiocyanic acid

986

HSCN

thiocyanic acid

¹A^'

C_s

987

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

988

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

989

HCOO

formate neutral radical

²A^'

C_s

990

HOCO

Hydrocarboxyl radical

¹A^'

cis

991

HOCO

Hydrocarboxyl radical

¹A^'

trans

992

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

993

HNO₂

Nitrous acid

¹A^'

C_s

994

HNO₂⁺

nitrous acid cation

²A^'

C_s

995

O₃H⁺

protonated ozone

¹A^'

C_s

996

O₃H⁺

protonated ozone

997

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

998

C₂H₂O

Oxirene

¹A₁

C_2v

999

CH₂CO

Ketene

¹A₁

C_2v

1000

HCCOH

ethynol

¹A^'

C_s

1001

CH₂CS

Thioketene

1002

Be(OH)₂

Beryllium hydroxide

1003

Be(OH)₂

Beryllium hydroxide

1004

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1005

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1006

NH₂NO

Nitrosamide

¹A

C₁

1007

CH₂O₂

Dioxirane

¹A₁

C_2v

1008

H₂COO

Dioxymethyl radical

²A^'

C_s

1009

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1010

HCOOH

Formic acid

¹A^'

C_s

1011

HCOOH

Formic acid

1012

H₂O₃

Hydrogen trioxide

¹A

C₂

1013

HSSSH

trisulfane

¹A

C₂

1014

HSSSH

trisulfane

¹A^'

C_s

1015

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1016

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1017

BH₃CO

Borane carbonyl

¹A₁

C_3v

1018

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1019

CH₂COH⁺

ketene, protonated

1020

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1021

CH₂NOH

formaldoxime

¹A^'

C_s

1022

CH₃NO

nitrosomethane

¹A^'

C_s

1023

CHONH₂

formamide

¹A^'

Planar

1024

CHONH₂

formamide

¹A

Non-Planar

1025

CNOH₃

1,2-oxaziridine

¹A

C₁

1026

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1027

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1028

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1029

CHSNH₂

thioformamide

1030

NHCHSH

Methanimidothioic acid

1031

CH₂OOH

CH2OOH radical

²A

C₁

1032

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1033

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1034

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1035

C₂H₄O⁺

ethylene oxide cation

1036

CH₂CHOH

ethenol

¹A^'

C_s

1037

CH₃CHO

Acetaldehyde

¹A^'

C_s

1038

CH₃CHO⁺

acetaldehyde cation

1039

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1040

C₂H₄S

Thiirane

¹A₁

C_2v

1041

CH₂CHSH

Ethenethiol

1042

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1043

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1044

NH₂CHOH⁺

Formamide, O-protonated

1045

CH₂(OH)₂

methanediol

¹A

C₂

1046

CH₃SSH

Hydrogen methyl disulfide

1047

HSCH₂SH

Methanedithiol

1048

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1049

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1050

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1051

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1052

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1053

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1054

CH₃OCH₂

methoxymethyl radical

²A

C₁

1055

NH₂CH₂OH

aminomethanol

1056

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1057

CH₃CH₂SH

ethanethiol

¹A

C₁

1058

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1059

CH₃SCH₃⁺

dimethyl sulfide cation

1060

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1061

CuF₂

Copper difluoride

²Π_g

D_∞h

1062

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1063

FCN

Cyanogen fluoride

¹Σ

C_∞v

1064

BrCN

Cyanogen bromide

¹Σ

C_∞v

1065

FBO

Boron monofluoride monoxide

1066

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1067

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1068

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1069

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1070

BeBr₂

Beryllium bromide

1071

CaBr₂

Calcium dibromide

1072

FCO

Carbonyl fluoride

²A^'

C_s

1073

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1074

ClCO

carbonyl monochloride

²A^'

C_s

1075

BF₂

Boron difluoride radical

²A₁

C_2v

1076

FNO

Nitrosyl fluoride

¹A^'

C_s

1077

ClNO

Nitrosyl chloride

¹A^'

C_s

1078

FNS

Thionitrosyl fluoride

¹A^'

C_s

1079

FSN

Thiazyl fluoride

¹A^'

C_s

1080

OPCl

Phosphorus oxychloride

1081

BrNO

Nitrosyl bromide

¹A^'

C_s

1082

CF₂

Difluoromethylene

¹A₁

D_∞h

1083

CF₂

Difluoromethylene

³B₁

C_2v

1084

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1085

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1086

CFCl

chlorofluoromethylene

¹A^'

C_s

1087

SiF₂

Silicon difluoride

¹A₁

C_2v

1088

SiF₂

Silicon difluoride

³B₁

C_2v

1089

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1090

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1091

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1092

GeF₂

Germanium difluoride

¹A₁

C_2v

1093

GeCl₂

Germanium dichloride

¹A₁

C_2v

1094

CBr₂

dibromomethylene

¹A₁

C_2v

1095

CBr₂

dibromomethylene

³B₁

C_2v

1096

FOO⁺

Fluorine dioxide cation

1097

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1098

OClO

Chlorine dioxide

²B₁

D_∞h

1099

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1100

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1101

ClSO

Sulfur chloride oxide

²A^"

C_s

1102

BrOO

Bromine dioxide

1103

OBrO

Bromine dioxide radical

²B₁

C_2v

1104

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1105

PF₂

Phosphorus difluoride

1106

PF₂⁺

Phosphorus difluoride cation

1107

FClO

chlorosyl fluoride

¹A^'

C_s

1108

ClOF

Chlorine hypofluorite

¹A^'

C_s

1109

SF₂

sulfur difluoride

¹A₁

C_2v

1110

SF₂^-

sulfur difluoride anion

²A^'

C_s

1111

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1112

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1113

SCl₂

Sulfur dichloride

¹A₁

C_2v

1114

SeF₂

Selenium difluoride

1115

BrOCl

Bromine hypochlorite

¹A^'

C_s

1116

SeCl₂

Selenium Dichloride

1117

SBr₂

Sulfur dibromide

1118

SeBr₂

Selenium dibromide

1119

BrOBr

Bromine oxide

¹A₁

C_2v

1120

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1121

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1122

Br₃^-

tribromide anion

1123

SFCl

Sulfur chloride fluoride

1124

HCCF

Fluoroacetylene

¹Σ

C_∞v

1125

HCCCl

Chloroacetylene

¹Σ

C_∞v

1126

HCCBr

bromoacetylene

¹Σ

C_∞v

1127

HFCO

formyl fluoride

¹A^'

C_s

1128

HFCO⁺

formyl fluoride cation

²A^'

C_s

1129

COHCl

Formyl chloride

¹A^'

C_s

1130

COHBr

Formyl bromide

¹A^'

C_s

1131

CHCl₂

dichloromethyl radical

²B₁

C_2v

1132

CHCl₂

dichloromethyl radical

²A^'

C_s

1133

CHF₂

difluoromethyl radical

²A

C_s

1134

CHF₂⁺

difluoromethyl cation

1135

CHFCl

Chlorofluoromethyl radical

1136

CHFCl⁺

Chlorofluoromethyl cation

1137

CHCl₂⁺

dichloromethyl cation

1138

CHBr₂

dibromomethyl radical

1139

HOClO

Chlorous acid

¹A

C₁

1140

NHF₂

difluoramine

1141

NHCl₂

dichloroamine

1142

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1143

SiH₂F₂

difluorosilane

1144

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1145

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1146

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1147

CH₂Br₂

dibromomethane

¹A₁

C_2v

1148

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1149

CH₃MgBr

Methyl Magnesium Bromide

1150

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1151

C₂H₃Br

vinyl bromide

¹A^'

C_s

1152

CH₂FOH

fluoromethanol

1153

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1154

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1155

CHClCH₃

1-chloroethyl radical

²A

C₁

1156

C₂H₅F

fluoroethane

¹A^'

C_s

1157

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1158

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1159

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1160

C₄

Carbon tetramer

³Σ_g

D_∞h

1161

C₄

Carbon tetramer

1162

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1163

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1164

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1165

C₄H₄

cyclobutadiene

¹A_g

D_2h

1166

C₄H₄

Tetrahedrane

1167

C₄H₆

1-Methylcyclopropene

¹A

C₁

1168

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1169

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1170

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1171

C₄H₈

methylcyclopropane

¹A^'

C_s

1172

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1173

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1174

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1175

Li₃N

trilithium nitride

¹A^'

D_3h

1176

Li₃N

trilithium nitride

¹A₁

C_3v

1177

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1178

As₄

Arsenic tetramer

¹A₁

T_d

1179

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1180

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1181

H₂CNCN

cyanamide, methylene

1182

HNCCNH

Ethenediimine

1183

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1184

CH₃N₃

methyl azide

¹A^'

C_s

1185

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1186

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1187

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1188

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1189

CH₅N₃

Guanidine

¹A

C₁

1190

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1191

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1192

H₂NCHCHNH₂

diaminoethylene

1193

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1194

CH₆N₃⁺

guanidinium

¹A₁

D₃

1195

CH₇N₃

triaminomethane

1196

C₄H₈

cyclobutane

¹A₁

D_2d

1197

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1198

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1199

N(SiH₃)₃

trisilylamine

1200

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1201

(CH₃)₃NH⁺

protonated trimethyl amine

1202

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1203

ONNO

NO dimer

¹A_g

trans C2H

1204

ONNO

NO dimer

¹A₁

cis C2V

1205

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1206

CS₃^--

Carbonotrithioate

1207

NO₃^-

nitrate anion

¹A₁^'

D_3h

1208

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1209

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1210

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1211

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1212

SO₃^--

Sulfate dianion

1213

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1214

SeO₃

selenium trioxide

¹A₁^'

D_3h

1215

S₄

Sulfur tetramer

1216

S₄

Sulfur tetramer

1217

S₄

Sulfur tetramer

1218

HCO₃^-

bicarbonate anion

1219

HSO₃

Hydroxysulfonyl radical

²A

C₁

1220

NH₂NO₂

nitramide

¹A^'

C_s

1221

C₃H₂O

Propadienal

1222

C₃H₂O

Propadienal

1223

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1224

H₂CO₃

Carbonic acid

¹A₁

C_2v

1225

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1226

H₂SO₃

Sulfurous acid

¹A^'

C_s

1227

CH₃NCO

methylisocyante

1228

HOCH₂CN

cyanomethanol

1229

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1230

NH₂COOH

Carbamic acid

¹A^'

C_s

1231

NH₂COOH

Carbamic acid

¹A

C₁

1232

H₃AlO₃

Aluminum hydroxide

1233

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1234

CH₂CHCHO

Acrolein

¹A^'

C_s

1235

CH₂CHCHO

Acrolein

1236

NH₂CONH₂

Urea

¹A

C₂

1237

NH₂CONH₂

Urea

¹A^'

C_s

1238

NH₂CONH₂

Urea

¹A₁

C_2v

1239

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1240

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1241

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1242

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1243

CH₂C(OH)NH₂

1-amino vinyl alchohol

1244

CH₃C(OH)=NH

Ethaninidic acid

1245

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1246

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1247

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1248

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1249

CH₃CSNH₂

Ethanethioamide

1250

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1251

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1252

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1253

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1254

C₃H₅OH

Cyclopropanol

¹A

C₁

1255

C₃H₆O

2-Propen-1-ol

¹A

C₁

1256

C₃H₆O

Acetone enol

¹A^'

C_s

1257

C₃H₆O

Oxetane

¹A₁

C_2v

1258

C₃H₆O

Oxetane

¹A^'

C_s

1259

CH₃CH₂CHO

Propanal

¹A^'

C_s

1260

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1261

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1262

C₃H₇OH

1-Propanol

1263

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1264

Li₂F₂

Lithium fluoride dimer

1265

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1266

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1267

FNO₂

Nitryl fluoride

¹A₁

C_2v

1268

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1269

ClONO

chlorine nitrite

¹A^'

CS cis

1270

BrONO

Bromine nitrite

¹A^'

CS trans

1271

CF₂O

Carbonic difluoride

¹A₁

C_2v

1272

CF₂O⁺

Carbonic difluoride cation

1273

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1274

Cl₂CS

Thiophosgene

¹A₁

C_2v

1275

COBr₂

Carbonic dibromide

¹A₁

C_2v

1276

BF₃

Borane, trifluoro-

¹A^'

D_3h

1277

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1278

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1279

BF₃⁺

boron trifluoride cation

1280

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1281

BClF₂

Chlorodifluoroborane

1282

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1283

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1284

BCl₃⁺

Boron Trichloride cation

1285

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1286

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1287

BBr₃

Boron tribromide

¹A₁^'

D_3h

1288

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1289

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1290

CF₂Cl

difluorochloromethyl radical

1291

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1292

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1293

CFCl₂

dichlorofluoromethyl radical

1294

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1295

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1296

CBr₃

tribromomethyl radical

1297

FOOF

Perfluoroperoxide

¹A

C₂

1298

ClO₂F

Chloryl fluoride

¹A^'

C_s

1299

F₂SO

Thionyl Fluoride

¹A^'

C_s

1300

ClOOCl

Dichlorine dioxide

¹A

C₂

1301

SOCl₂

thionyl chloride

¹A^'

C_s

1302

SSCl₂

Thiothionyl chloride

1303

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1304

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1305

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1306

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1307

NCl₃

nitrogen trichloride

¹A₁

C_3v

1308

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1309

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1310

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1311

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1312

SF₃

Sulfur trifluoride

²A^'

C_s

1313

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1314

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1315

HClO₃

Chloric Acid

¹A^'

C_s

1316

HClO₃

Chloric Acid

¹A

C₁

1317

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1318

SiHF₃

trifluorosilane

1319

CDCl₃

trichloromethane-d

¹A₁

C_3v

1320

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1321

CHFClBr

fluorochlorobromomethane

¹A

C₁

1322

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1323

CHBr₂F

dibromofluoromethane

1324

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1325

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1326

AsF₃H⁺

Arsenic trifluoride, protonated

1327

C₂H₂F₂

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

¹A_g

C_2h

1328

C₂H₂F₂

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

¹A₁

C_2v

1329

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1330

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1331

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1332

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1333

CHBrCHBr

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

1334

CHBrCHBr

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

1335

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1336

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1337

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1338

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1339

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1340

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1341

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1342

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1343

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1344

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1345

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1346

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1347

CH₂CHCH₂F

Allyl Fluoride

1348

CH₂CHCH₂F

Allyl Fluoride

1349

CH₃CHCHF

trans-1-Fluoro-1-propene

1350

CH₂FCH₂OH

2-fluoroethanol

1351

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1352

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1353

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1354

CH₂FCH₂CH₃

1-Fluoropropane

1355

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1356

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1357

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1358

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1359

B₅H₉

pentaborane9

1360

C₅H₄

pentatetraene

1361

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1362

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1363

C₅H₆

Propellane

¹A₁

D_3h

1364

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1365

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1366

C₅H₈

1-pentyne

¹A^'

C_s

1367

C₅H₈

Bicyclo[1.1.1]pentane

1368

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1369

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1370

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1371

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1372

C₄H₄N

pyrrolide radical

²A₂

C_2v

1373

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1374

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1375

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1376

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1377

C₄H₅N

Pyrrole

¹A₁

C_2v

1378

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1379

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1380

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1381

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1382

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1383

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1384

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1385

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1386

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1387

B₂O₃

diboron trioxide

1388

B₂O₃

diboron trioxide

1389

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1390

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1391

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1392

HOONO₂

peroxy nitric acid

¹A

C₁

1393

HSO₄^-

bisulfate anion

¹A^'

C_s

1394

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1395

CHOCOOH

oxo acetic acid

¹A^'

C_s

1396

CHOOCHO

diformyl ether

1397

H₂SeO₄

Selenic acid

¹A

C₂

1398

C₃H₃NO

Isoxazole

¹A^'

C_s

1399

C₃H₃NO

Oxazole

¹A^'

C_s

1400

C₃H₃NS

Thiazole

1401

H₃PO₄

Phosphoric Acid

¹A

C₃

1402

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1403

C₄H₄Se

selenophene

1404

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1405

HOCHCCHOH

allenediol

¹A

C₂

1406

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1407

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1408

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1409

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1410

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1411

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1412

CH₂CHSCHCH₂

Divinyl sulfide

1413

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1414

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1415

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1416

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1417

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1418

C₄H₁₀O

1-Butanol

¹A^'

C_s

1419

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1420

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1421

C₄H₉SH

1-Butanethiol

1422

ClONO₂

Chlorine nitrate

¹A^'

C_s

1423

BrONO₂

Bromine nitrate

¹A^'

C_s

1424

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1425

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1426

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1427

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1428

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1429

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1430

CCl₄

Carbon tetrachloride

¹A₁

T_d

1431

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1432

CBrCl₂F

bromodichlorofluoromethane

1433

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1434

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1435

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1436

CBr₂ClF

dibromochlorofluoromethane

1437

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1438

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1439

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1440

CBr₄

Carbon tetrabromide

¹A₁

T_d

1441

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1442

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1443

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1444

SeF₄

Selenium tetrafluoride

1445

SCl₄

Sulfur tetrachloride

1446

HClO₄

perchloric acid

¹A

C_s

1447

CF₃OH

trifluoromethanol

¹A^'

C_s

1448

CH₂ClCCCl

1,3-dichloropropyne

1449

CHCl₂CCH

3,3-dichloropropyne

1450

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1451

CHCl₂CHO

dichloroacetaldehyde

1452

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1453

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1454

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1455

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1456

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1457

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1458

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1459

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1460

CH₂FCH₂CH₂F

1,3-difluoropropane

1461

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1462

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1463

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1464

C₂H₂N₂O

Furazan

1465

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1466

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1467

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1468

C₆H₅^-

phenyl anion

¹A₁

C_2v

1469

C₆H₆

Prismane

1470

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1471

C₆H₆

Benzene

¹A_1g

D_6h

1472

C₆H₆

Benzvalene

¹A₁

C_2v

1473

C₆H₆

Dewar Benzene

1474

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1475

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1476

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1477

C₆H₈

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

¹A^'

C_2h

1478

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1479

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1480

C₆H₁₂

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

¹A^'

C_s

1481

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1482

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1483

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1484

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1485

N₃P₃

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

1486

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1487

C₆H₆

Fulvene

¹A₁

C_2v

1488

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1489

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1490

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1491

C₂O₄^--

oxalate anion

¹A₁

D_2d

1492

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1493

C₃H₂O₃

vinylene carbonate

1494

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1495

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1496

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1497

C₅H₆O

2H-Pyran

1498

C₅H₆O

2-methylfuran

¹A^'

C_s

1499

C₅H₆O

3-Methylfuran

¹A^'

C_s

1500

C₅H₆O

Pentadienal

1501

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1502

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1503

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1504

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1505

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1506

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1507

C₃H₇ONO

Propyl nitrite

¹A

C₁

1508

C₅H₈O

Cyclopentanone

¹A

C₂

1509

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1510

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1511

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1512

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1513

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1514

C₄F₂

difluorobutadiyne

1515

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1516

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1517

C₂ClF₃

Ethene, chlorotrifluoro-

1518

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1519

CFClCClF

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

¹A_G

C_2h

1520

CFClCFCl

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

¹A₁

C_2v

1521

C₂Br₄

tetrabromoethene

1522

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1523

SiF₅^-

silicon pentafluoride anion

1524

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1525

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1526

SF₅

Sulfur pentafluoride

²A₁

C_4v

1527

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1528

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1529

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1530

CHFClCHClF

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

¹A_G

C_i

1531

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1532

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1533

CHFClCHFCl

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

¹A

C₂

1534

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1535

CHCl₂CHCl₂

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

1536

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1537

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1538

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1539

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1540

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1541

C₄H₈O₂

Butanoic acid

¹A

C₁

1542

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1543

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1544

CH(CN)₃

tricyanomethane

1545

HN=C=C(CN)₂

Dicyanoketenimine

1546

C₆H₁₅N

triethylamine

¹A

C₃

1547

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1548

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1549

C₅H₈O₂

Acetylacetone

¹A

C₂

1550

C₇H₁₀

Norbornene

1551

C₆H₁₂O

Oxepane

1552

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1553

F₂CCCF₂

tetrafluoroallene

1554

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1555

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1556

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1557

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1558

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1559

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1560

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1561

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1562

C₈H₆

Calicene

¹A₁

C_2v

1563

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1564

C₈H₆

Pentalene

¹A_g

C_2h

1565

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1566

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1567

S₄N₄

Tetrasulfur tetranitride

1568

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1569

C₅H₉NO₂

Proline

¹A

C₁

1570

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1571

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1572

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1573

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1574

CF₂ClCF₂Cl

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

¹A_g

C_2h

1575

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1576

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1577

C₆H₄Cl₂

1,4-dichlorobenzene

1578

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1579

C₉H₈

Indene

¹A^'

C_s

1580

C₉H₈

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

¹A₁

D_2d

1581

C₉H₂₀

Nonane

¹A₁

C_2v

1582

C₅H₄N₄

purine

¹A

C_s

1583

C₃Cl₃N₃

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

¹A₁^'

D_3h

1584

C₃F₆

hexafluoropropene

1585

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1586

C₈H₁₈O

1-Octanol

1587

C₁₀H₈

Azulene

¹A₁

C_2v

1588

C₁₀H₈

naphthalene

¹A_g

D_2h

1589

C₁₀H₁₀

bullvalene

1590

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1591

C₁₀H₂₂

Decane

¹A_G

C_2h

1592

C₄F₆

perfluorobutadiene

¹A

C₂

1593

C₁₂H₈

biphenylene

¹A_g

D_2h

1594

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1595

S₂F₁₀

disulphur decafluoride

1596

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1597

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	HeH	Helium hydride	heh
5	Na⁺	Sodium atom cation	na+
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	KH	Potassium hydride	kh
13	KH⁺	Potassium hydrogen cation	kh+
14	CuH	Copper monohydride	cuh
15	Be^-	Beryllium atom anion	be-
16	Ca^-	Calcium atom anion	ca-
17	Ca⁺	Calcium atom cation	ca+
18	Zn	Zinc atom	zn
19	Zn^-	Zinc atom anion	zn-
20	Zn⁺	Zinc atom cation	zn+
21	ZnH	Zinc monohydride	znh
22	CaH₂	Calcium Hydride	cah2
23	ZnH₂	Zinc hydride	znh2
24	B^-	Boron atom anion	b-
25	AlH₄^-	Aluminum tetrahydride anion	alh4-
26	C^-	Carbon atom anion	c-
27	Ti	Titanium atom	ti
28	Ti^-	Titanium atom anion	ti-
29	Ti⁺	Titanium atom cation	ti+
30	Sn	Tin atom	sn
31	Sn⁺	Tin cation	sn+
32	SnH₄	Stannane	snh4
33	Sb	Antimony atom	sb
34	SbH	Antimony monohydride	sbh
35	SbH₃	Stibine	sbh3
36	Cr	Chromium atom	cr
37	Te	Tellurium atom	te
38	Te⁺	Tellurium atom cation	te+
39	TeH	Telluryl radical	teh
40	H₂Te	Hydrogen Telluride	h2te
41	Mn	Manganese atom	mn
42	I	Iodine atom	iodine
43	I^-	Iodine atom anion	iodine-
44	I⁺	Iodine atom cation	iodine+
45	HI	Hydrogen iodide	hi
46	HI⁺	Hydrogen iodide cation	hi+
47	H₂F⁺	dihydrogen fluoride cation	h2f+
48	H₂I⁺	Iodonium	h2i+
49	Fe	Iron atom	fe
50	Xe	Xenon atom	xe
51	XeH⁺	Xenon, protonated	xeh+
52	Co	Cobalt atom	cobalt
53	Ni	Nickel atom	ni
54	LiK	Lithium Potassium	lik
55	NaK	Sodium Potassium	nak
56	NaK⁺	Sodium Potassium diatomic cation	nak+
57	K₂	Potassium diatomic	k2
58	Cu₂	Copper diatomic	cu2
59	Al₂	Aluminum diatomic	al2
60	ZnCH₂	Zinc methylene	znch2
61	CuCH₃	monomethyl copper	cuch3
62	ZnCH₃	Zinc monomethyl	znch3
63	CH₂SiH₂	silaethylene	ch2sih2
64	C₂H₅⁺	Ethyl cation	c2h5+
65	CH₃SiH₃	methyl silane	ch3sih3
66	CP	Carbon monophosphide	cp
67	SiN	Silicon nitride	sin
68	TiN	Titanium mononitride	tin
69	SbN	Antimony nitride	sbn
70	HNB	hydrogen nitrogen boron	hnb
71	HNC	hydrogen isocyanide	hnc
72	HCP	Phosphaethyne	hcp
73	HPO	Hydrogen phosphorus oxide	hpo
74	P₂H₄	Diphosphine	p2h4
75	CH₃PH₂	Methyl phosphine	ch3ph2
76	KO	Potassium monoxide	ko
77	KO⁺	Potassium monoxide cation	ko+
78	CuO	Copper Monoxide	cuo
79	BeS	beryllium sulfide	bes
80	MgS	magnesium sulfide	mgs
81	AlO	Aluminum monoxide	alo
82	BS	boron sulfide	bs
83	AlS	Aluminum sulfide	als
84	GeO⁺	Germanium monoxide cation	geo+
85	SeS	Selenium monosulfide	ses
86	TeO	Tellurium monoxide	teo
87	Te₂	Tellurium diatomic	te2
88	NaOH	sodium hydroxide	naoh
89	KOH	Potassium hydroxide	koh
90	MgOH	magnesium hydroxide	mgoh
91	CaOH	Calcium monohydroxide	caoh
92	CH₃O	Methoxy radical	ch3o
93	CH₃S	thiomethoxy	ch3s
94	CH₃SeH	Methane selenol	ch3seh
95	H₂ONH₃	Water Ammonia Dimer	h2onh3
96	KF	Potassium Fluoride	kf
97	KCl	Potassium Chloride	kcl
98	CuF	Copper monofluoride	cuf
99	CuCl	Copper monochloride	cucl
100	KBr	Potassium Bromide	kbr
101	LiI	Lithium Iodide	lii
102	NaI	Sodium Iodide	nai
103	KI	Potassium Iodide	ki
104	BeF	Beryllium monofluoride	bef
105	BeCl	beryllium monochloride	becl
106	MgF	Magnesium monofluoride	mgf
107	CaF	Calcium monofluoride	caf
108	MgCl	magnesium monochloride	mgcl
109	CaCl	calcium monochloride	cacl
110	ZnF^-	Zinc monofluoride anion	znf-
111	ZnF⁺	Zinc monofluoride cation	znf+
112	ZnCl	Zinc monochloride	zncl
113	BCl	boron monochloride	bcl
114	AlI	Aluminum monoiodide	ali
115	CCl	carbon monochloride	ccl
116	NF	nitrogen fluoride	nf
117	PF	phosphorus monofluoride	pf
118	PCl	phosphorus chloride	pcl
119	SbF	Antimony monofluoride	sbf
120	SbCl	Antimony monochloride	sbcl
121	IO	Iodine monoxide	io
122	ClF^-	clorine monofluoride anion	clf-
123	IF	Iodine monofluoride	if
124	ICl	Iodine monochloride	icl
125	IBr	Iodine monobromide	ibr
126	I₂	Iodine diatomic	i2
127	I₂⁺	Iodine diatomic cation	i2+
128	DOCl	Hypochlorous acid-d	docl
129	HOI	Hypoiodous acid	hoi
130	FHF	Hydrogen difluoride	fhf
131	H₂F₂	Hydrogen fluoride dimer	h2f2
132	CH₃I	methyl iodide	ch3i
133	SiH₃I	Silyl Iodide	sih3i
134	C₃H₃	Propargyl radical	propargyl
135	Zn(CH₃)₂	dimethyl zinc	dmz
136	KCN	Potassium cyanide	kcn
137	CuCN	Copper cyanide	cucn
138	N₃^-	azide anion	n3-
139	HCNN	diazomethyl radical	hcnn
140	CH₂N₂	diazirine	ch2n2
141	C₂H₅N	Aziridine	c2h5n
142	CH₂CHNH₂	aminoethene	aminoethene
143	CH₂NCH₃	N-methylmethanimine	nmm
144	NH₂BHNH₂	diaminoborane	nh2bhnh2
145	CH₃NHCH₃	Dimethylamine	ch3nhch3
146	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
147	CNO^-	fulminate	cno-
148	NCO^-	cyanate	nco-
149	SCN	thiocyanato radical	scn
150	SCN^-	thiocyanide anion	scn-
151	BO₂	Boron dioxide	bo2
152	SiO₂	silicon dioxide	sio2
153	SCTe	Carbon sulfide Telluride	scte
154	PO₂	Phosphorus dioxide	po2
155	PO₂^-	Phosphorus dioxide anion	po2-
156	TeO₂	Tellurium Dioxide	teo2
157	CS₂H⁺	Carbon disulfide, protonated	cs2h+
158	HCO₂^-	formate anion	hco2-
159	HNNO	nitrosoazane	hnno
160	CH₂CO⁺	Ketene cation	ch2co+
161	CH₂CHO	Vinyloxy radical	ch2cho
162	CH₃CO	Acetyl radical	ch3co
163	CH₃CO^-	Acetyl anion	ch3co-
164	CH₃OO	methylperoxy radical	ch3oo
165	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
166	CH₃OOH	Methyl peroxide	ch3ooh
167	H₂OH₂CO	water formaldehyde dimer	h2oh2co
168	CH₃CH₂OH	Ethanol	etoh
169	CH₃OCH₃	Dimethyl ether	meome
170	CH₃OHH₂O	methanol water dimer	ch3ohh2o
171	H₂OCH₃OH	water methanol dimer	h2och3oh
172	ZnF₂	Zinc difluoride	znf2
173	ClCN	chlorocyanogen	clcn
174	ICN	Cyanogen iodide	icn
175	MgCl₂	Magnesium dichloride	mgcl2
176	ZnCl₂	Zinc dichloride	zncl2
177	CaF₂	Calcium difluoride	caf2
178	INO	Nitrosyl iodide	ino
179	CCl₂	dichloromethylene	ccl2
180	SiCl₂	Dichlorosilylene	sicl2
181	FOO	Dioxygen monofluoride radical	foo
182	ClOO	chloroperoxy radical	cloo
183	ClS₂	Sulfur chloride	cls2
184	NF₂	Difluoroamino radical	nf2
185	F₂O	Difluorine monoxide	f2o
186	Cl₂O	Dichlorine monoxide	cl2o
187	I₃^-	triiodide	i3-
188	HCCF⁺	fluoroacetylene cation	hccf+
189	BHF₂	Difluoroborane	bhf2
190	BHCl₂	Borane, dichloro-	bhcl2
191	CH₂FCl	fluorochloromethane	ch2fcl
192	CH₂FI	fluoroiodomethane	ch2fi
193	CH₂ClI	chloroiodomethane	ch2cli
194	CH₂BrI	bromoiodomethane	ch2bri
195	CH₂I₂	Diiodomethane	ch2i2
196	CH₂CHF⁺	fluoroethene cation	ch2chf+
197	C₂H₃Cl	Ethene, chloro-	ch2chcl
198	C₂H₃I	Vinyl iodide	c2h3i
199	CH₃CH₂Cl	Ethyl chloride	c2h5cl
200	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
201	C₂H₅I	Ethyl iodide	c2h5i
202	XeF₂	Xenon difluoride	xef2
203	C₂H₃CCH	1-Buten-3-yne	c2h3cch
204	H₂CCCCH₂	Butatriene	h2cccch2
205	C₄H₆	Cyclobutene	c822355
206	C₄H₆	Methylenecyclopropane	c6142730
207	CH₂CCHCH₃	1,2-Butadiene	butad12
208	CH₃CCCH₃	2-Butyne	c503173
209	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
210	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
211	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
212	B(CH₃)₃	trimethylborane	bme3
213	Al(CH₃)₃	trimethyl aluminum	tma
214	C(CH₃)₃	Tert-butyl radical	tbutyl
215	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
216	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
217	CH₃CH(CH₃)CH₃	Isobutane	isobutane
218	SiH(CH₃)₃	trimethylsilane	trimsi
219	C₂N₂⁺	Cyanogen cation	c2n2+
220	P₄	Phosphorus tetramer	p4
221	C₃H₃N	acrylonitrile	ch2chcn
222	C₃H₇N	Cyclopropylamine	cpram
223	C₃H₇N	Azetidine	azet
224	C₂H₈N₂	Ethylenediamine	ethdiam
225	CH₃NHNHCH₃	dimethyl hydrazine	dmh
226	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
227	N(CH₃)₃	Trimethylamine	trimeam
228	C₃H₇NH₃⁺	n-propylamine, protonated	c3h7nh2
229	Li₂O₂	dilithium dioxide	li2o2
230	K₂O₂	dipotassium dioxide	k2o2
231	B₂O₂	Diboron dioxide	b2o2
232	CO₃^--	carbonate	co3--
233	NO₃	Nitrogen trioxide	no3
234	TeO₃	Tellurium trioxide	teo3
235	HNO₃	Nitric acid	hno3
236	C₂H₂CO	cyclopropenone	c2h2co
237	HCCCHO	2-propynal	hcccho
238	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
239	H₂CS₃	thiocarbonic acid	h2cs3
240	C₂H₃NO	Nitrosoethylene	c2h3no
241	CH₃COO^-	acetate anion	ch3coo-
242	CH₃ONO	Methyl nitrite	ch3ono
243	H₃BO₃	Boric acid	h3bo3
244	C₃H₄O	2-Propyn-1-ol	c107197
245	C₃H₄O	Cyclopropanone	cpone
246	C₃H₄O	Methylketene	c6004440
247	NH₂CONH₂⁺	Urea cation	urea+
248	NH₂CSNH₂	Thiourea	thiourea
249	C₂H₄O₂	1,3-dioxetane	c2h4o2
250	CH₃COOH	Acetic acid	ch3cooh
251	CH₃OCHO	methyl formate	ch3ocho
252	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
253	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
254	HCOOHH₂O	Formic acid water dimer	hcoohh2o
255	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
256	CH₃CONH₂	Acetamide	acetamide
257	C₃H₆O	Propylene oxide	prox
258	CH₃COCH₃	Acetone	acetone
259	CH₃COCH₃^-	acetone anion	ch3coch3-
260	C₃H₆S	Thietane	thietane
261	C₃H₆S	Thiirane, methyl-	methiirane
262	C₂H₆O₂	1,2-Ethanediol	ethdiol
263	CH₃OOCH₃	dimethylperoxide	dmp
264	CH₃SOCH₃	Dimethyl sulfoxide	dmso
265	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
266	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
267	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
268	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
269	C₃H₇SH	1-Propanethiol	prsh
270	CH₃CHSHCH₃	2-Propanethiol	isoprsh
271	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
272	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
273	Na₂F₂	Sodium Fluoride Dimer	na2f2
274	Na₂Cl₂	Disodium dichloride	na2cl2
275	C₂Cl₂	dichloroacetylene	c2cl2
276	ClNO₂	Nitryl chloride	clno2
277	N₂F₂	(Z)-Difluorodiazene	n2f2_z
278	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
279	CCl₂O	Phosgene	cl2co
280	AlF₂Cl	Aluminum chloride difluoride	alclf2
281	AlFCl₂	Aluminum dichloride fluoride	alcl2f
282	AlCl₃	Aluminum trichloride	alcl3
283	AlBr₃	Aluminum Bromide	albr3
284	ClO₃	Chlorine trioxide	clo3
285	ClO₃^-	chlorate anion	clo3-
286	BrO₃^-	Bromate anion	bro3-
287	CF₃	Trifluoromethyl radical	cf3
288	CCl₃	Trichloromethyl radical	ccl3
289	CCl₃^-	Trichloromethyl anion	ccl3-
290	SiCl₃	trichlorosilyl radical	sicl3
291	FSSF	Difluorodisulfane	fssf
292	S₂F₂	Thio-thionyl fluoride	s2f2
293	SeOCl₂	selenium oxychloride	seocl2
294	PF₃	Phosphorus trifluoride	pf3
295	PCl₃	Phosphorus trichloride	pcl3
296	SbF₃	Antimony Trifluoride	sbf3
297	SbCl₃	Antimony Trichloride	sbcl3
298	AsBr₃	Arsenic tribromide	asbr3
299	NI₃	Nitrogen triiodide	ni3
300	PI₃	Phosphorus triiodide	pi3
301	ClSSCl	Disulfur dichloride	s2cl2
302	BrF₃	Bromine trifluoride	brf3
303	IF₃	iodone trifluoride	if3
304	CHF₂Cl	difluorochloromethane	chf2cl
305	CHFCl₂	fluorodichloromethane	chfcl2
306	CHCl₃	Chloroform	chcl3
307	SiHCl₃	Trichlorosilane	sihcl3
308	CHF₂I	difluoroiodomethane	chf2i
309	CHFClI	fluorochloroiodomethane	chfcli
310	CHCl₂I	dichloroiodomethane	chcl2i
311	CHBr₃	bromoform	chbr3
312	CHI₃	Iodoform	chi3
313	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
314	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
315	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
316	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
317	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
318	CH₃COF	Acetyl fluoride	ch3cof
319	CH₃COCl	Acetyl Chloride	ch3cocl
320	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
321	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
322	CH₂CFCH₃	2-fluoropropene	2fpro
323	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
324	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
325	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
326	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
327	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
328	C₅H₆	1,3-Cyclopentadiene	c542927
329	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
330	C₅H₆	3-Penten-1-yne, (E)-	c2004695
331	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
332	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
333	C₅H₆	Cyclopropylacetylene	c6746947
334	C₅H₇	1,3-pentadienyl radical	pdyl
335	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
336	C₅H₈	1,2-Pentadiene	c591957
337	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
338	C₅H₈	1,3-Pentadiene, (E)-	c2004708
339	C₅H₈	1,4-Pentadiene	c591935
340	C₅H₈	2,3-Pentadiene	c591968
341	C₅H₈	Cyclobutane, methylene-	c1120565
342	C₅H₈	Cyclopentene	c142290
343	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
344	C₅H₁₀	1-Butene, 2-methyl-	c563462
345	C₅H₁₀	2-Butene, 2-methyl-	c513359
346	C₅H₁₀	2-Pentene, (E)-	c646048
347	C₅H₁₀	2-Pentene, (Z)-	c627203
348	C₅H₁₀	Cyclopentane	c287923
349	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
350	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
351	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
352	C₅H₁₂	Butane, 2-methyl-	buta2
353	C₅H₁₂	Pentane	pentane
354	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
355	Si(CH₃)₄	tetramethylsilane	tms
356	C₃H₂N₂	Malononitrile	c3h2n2
357	C₃H₃N₂	imidazolyl radical	im
358	C₂H₃N₃	1H-1,2,4-Triazole	c288880
359	C₃H₄N₂	1H-Pyrazole	1hpyraz
360	C₄H₅N	(E)-2-Butenenitrile	c627269
361	C₄H₅N	(Z)-2-Butenenitrile	c1190767
362	C₄H₅N	2H-pyrrole	pyrrole2
363	C₄H₅N	3H-pyrrole	pyrrole3
364	C₄H₅N	Cyclopropanecarbonitrile	c5500210
365	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
366	C₃H₆N₂	3-Aminopropionitrile	c151188
367	C₅H₈	Spiropentane	c157404
368	C₄H₉N	Cyclobutylamine	cbam
369	C₄H₉N	Pyrrolidine	pyrrolidine
370	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
371	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
372	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
373	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
374	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
375	CaCO₃	Calcium Carbonate	caco3
376	PO₄^---	phosphate	po4---
377	SO₄^--	sulfate	so4--
378	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
379	H₂SO₄	Sulfuric acid	h2so4
380	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
381	CH₃NO₃	Methyl nitrate	ch3no3
382	C₄H₄O	Furan	furan
383	C₄H₄O⁺	Furan cation	furan+
384	C₄H₄S	Thiophene	furans
385	C₃H₄O₂	β–Propiolactone	beta
386	C₃H₄O₂	2-Propenoic acid	propenoic2
387	C₃H₄O₂	propanedial	propanedial
388	C₃H₄O₂	propenalol	propenalol
389	C₂H₄O₃	trioxolane124	triox
390	CH₂CHCONH₂	Acrylamide	c79061
391	CH₅N₃S	Hydrazinecarbothioamide	c79196
392	H₂NCH₂COOH	Glycine	glycine
393	C₄H₆O	cis-2-butenal	butenal2c
394	C₄H₆O	Cyclobutanone	cbutone
395	C₄H₆O	Furan, 2,3-dihydro-	furan23h
396	C₄H₆O	Furan, 2,5-dihydro-	furan25h
397	CHOCHCHCH₃	2-Butenal	butenal2
398	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
399	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
400	C₂H₆N₂O	Urea, methyl-	c598505
401	C₃H₆O₂	1,3-Dioxolane	dioxolane
402	CH₃COOCH₃	methyl acetate	aame
403	C₃H₇NO	dimethylformamide	dmf
404	C₃H₇NO	Propanamide	propanam
405	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
406	C₄H₈O	Cyclobutanol	c2919235
407	C₄H₈O	Furan, tetrahydro-	thf
408	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
409	CH₃COCH₂CH₃	2-Butanone	buta2one
410	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
411	CHOCH₂CH₂CH₃	Butanal	butanal
412	C₃H₈O₂	1,3-Propanediol	c504632
413	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
414	C₃H₈O₂	Methane, dimethoxy-	c109875
415	C₃H₈O₂	Propylene glycol	c57556
416	C₃H₈S₂	1,3-Propanedithiol	c109808
417	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
418	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
419	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
420	C₄H₁₀O	Ethoxy ethane	etoet
421	C₄H₁₀O	Propane, 2-methoxy-	c598538
422	C₄H₁₀O⁺	1-Butanol cation	butanol1+
423	C₂H₅SC₂H₅	Diethyl sulfide	etset
424	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
425	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
426	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
427	FNO₃	Fluorine nitrate	fno3
428	ClO₄^-	perchlorate anion	clo4-
429	BF₄^-	tetrafluoroboron anion	bf4-
430	ClFO₃	Perchloryl fluoride	clfo3
431	SO₂Cl₂	Sulfuryl chloride	so2cl2
432	F₃NO	Nitrogen trifluoride oxide	f3no
433	F₃PO	Phosphoryl fluoride	pf3o
434	Cl₃PO	Phosphoryl chloride	pcl3o
435	CF₄	Carbon tetrafluoride	cf4
436	SiF₄	Silicon tetrafluoride	sif4
437	CFCl₃	Trichloromonofluoromethane	cfcl3
438	CCl₄⁺	Carbon tetrachloride cation	ccl4+
439	SiCl₄	Silane, tetrachloro-	sicl4
440	CF₃I	trifluoroiodomethane	cf3i
441	CCl₃I	trichloroiodomethane	ccl3i
442	CFClBrI	fluorochlorobromoiodomethane	cfclbri
443	CF₂I₂	difluorodiiodomethane	cf2i2
444	CCl₂I₂	dichlorodiiodomethane	ccl2i2
445	CBr₃I	tribromoiododmethane	cbr3i
446	GeBr₄	Germanium tetrabromide	gebr4
447	CI₄	tetraiodomethane	ci4
448	SiI₄	silicon tetraiodide	sii4
449	C₂HF₃	Trifluoroethylene	c2hf3
450	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
451	CHClCCl₂	Trichloroethylene	chclccl2
452	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
453	HSO₃F	Fluorosulfonic acid	hso3f
454	CHClCCHCl	1,3-dichloroallene	chclcchcl
455	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
456	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
457	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
458	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
459	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
460	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
461	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
462	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
463	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
464	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
465	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
466	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
467	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
468	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
469	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
470	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
471	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
472	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
473	C₄H₉F	1-fluorobutane	butaf1
474	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
475	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
476	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
477	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
478	XeF₄	Xenon tetrafluoride	xef4
479	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
480	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
481	C₆H₄	Benzyne	benzyne
482	C₆H₅	phenyl	phenyl
483	C₆H₆	2,4-Hexadiyne	hexadiyne
484	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
485	C₆H₆⁺	Benzene cation	c6h6+
486	C₆H₈	(E)-hexa-1,3,5-triene	c821078
487	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
488	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
489	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
490	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
491	C₆H₈	3-Methylenecyclopentene	c930267
492	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
493	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
494	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
495	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
496	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
497	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
498	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
499	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
500	C₆H₁₀	1-Hexyne	hexyne1

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Al₂

Aluminum diatomic

al2

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

CH₂SiH₂

silaethylene

ch2sih2

C₂H₅⁺

Ethyl cation

c2h5+

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

HNC

hydrogen isocyanide

hnc

HCP

Phosphaethyne

hcp

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgS

magnesium sulfide

mgs

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

GeO⁺

Germanium monoxide cation

geo+

SeS

Selenium monosulfide

ses

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

KOH

Potassium hydroxide

koh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

CH₃SeH

Methane selenol

ch3seh

H₂ONH₃

Water Ammonia Dimer

h2onh3

Potassium Fluoride

KCl

Potassium Chloride

kcl

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

100

KBr

Potassium Bromide

kbr

101

LiI

Lithium Iodide

lii

102

NaI

Sodium Iodide

nai

103

Potassium Iodide

104

BeF

Beryllium monofluoride

bef

105

BeCl

beryllium monochloride

becl

106

MgF

Magnesium monofluoride

mgf

107

CaF

Calcium monofluoride

caf

108

MgCl

magnesium monochloride

mgcl

109

CaCl

calcium monochloride

cacl

110

ZnF^-

Zinc monofluoride anion

znf-

111

ZnF⁺

Zinc monofluoride cation

znf+

112

ZnCl

Zinc monochloride

zncl

113

BCl

boron monochloride

bcl

114

AlI

Aluminum monoiodide

ali

115

CCl

carbon monochloride

ccl

116

nitrogen fluoride

117

phosphorus monofluoride

118

PCl

phosphorus chloride

pcl

119

SbF

Antimony monofluoride

sbf

120

SbCl

Antimony monochloride

sbcl

121

Iodine monoxide

122

ClF^-

clorine monofluoride anion

clf-

123

Iodine monofluoride

124

ICl

Iodine monochloride

icl

125

IBr

Iodine monobromide

ibr

126

I₂

Iodine diatomic

127

I₂⁺

Iodine diatomic cation

i2+

128

DOCl

Hypochlorous acid-d

docl

129

HOI

Hypoiodous acid

hoi

130

FHF

Hydrogen difluoride

fhf

131

H₂F₂

Hydrogen fluoride dimer

h2f2

132

CH₃I

methyl iodide

ch3i

133

SiH₃I

Silyl Iodide

sih3i

134

C₃H₃

Propargyl radical

propargyl

135

Zn(CH₃)₂

dimethyl zinc

dmz

136

KCN

Potassium cyanide

kcn

137

CuCN

Copper cyanide

cucn

138

N₃^-

azide anion

n3-

139

HCNN

diazomethyl radical

hcnn

140

CH₂N₂

diazirine

ch2n2

141

C₂H₅N

Aziridine

c2h5n

142

CH₂CHNH₂

aminoethene

143

CH₂NCH₃

N-methylmethanimine

nmm

144

NH₂BHNH₂

diaminoborane

nh2bhnh2

145

CH₃NHCH₃

Dimethylamine

ch3nhch3

146

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

147

CNO^-

fulminate

cno-

148

NCO^-

cyanate

nco-

149

SCN

thiocyanato radical

scn

150

SCN^-

thiocyanide anion

scn-

151

BO₂

Boron dioxide

bo2

152

SiO₂

silicon dioxide

sio2

153

SCTe

Carbon sulfide Telluride

scte

154

PO₂

Phosphorus dioxide

po2

155

PO₂^-

Phosphorus dioxide anion

po2-

156

TeO₂

Tellurium Dioxide

teo2

157

CS₂H⁺

Carbon disulfide, protonated

cs2h+

158

HCO₂^-

formate anion

hco2-

159

HNNO

nitrosoazane

hnno

160

CH₂CO⁺

Ketene cation

ch2co+

161

CH₂CHO

Vinyloxy radical

ch2cho

162

CH₃CO

Acetyl radical

ch3co

163

CH₃CO^-

Acetyl anion

ch3co-

164

CH₃OO

methylperoxy radical

ch3oo

165

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

166

CH₃OOH

Methyl peroxide

ch3ooh

167

H₂OH₂CO

water formaldehyde dimer

h2oh2co

168

CH₃CH₂OH

Ethanol

etoh

169

CH₃OCH₃

Dimethyl ether

meome

170

CH₃OHH₂O

methanol water dimer

ch3ohh2o

171

H₂OCH₃OH

water methanol dimer

h2och3oh

172

ZnF₂

Zinc difluoride

znf2

173

ClCN

chlorocyanogen

clcn

174

ICN

Cyanogen iodide

icn

175

MgCl₂

Magnesium dichloride

mgcl2

176

ZnCl₂

Zinc dichloride

zncl2

177

CaF₂

Calcium difluoride

caf2

178

INO

Nitrosyl iodide

ino

179

CCl₂

dichloromethylene

ccl2

180

SiCl₂

Dichlorosilylene

sicl2

181

FOO

Dioxygen monofluoride radical

foo

182

ClOO

chloroperoxy radical

cloo

183

ClS₂

Sulfur chloride

cls2

184

NF₂

Difluoroamino radical

nf2

185

F₂O

Difluorine monoxide

f2o

186

Cl₂O

Dichlorine monoxide

cl2o

187

I₃^-

triiodide

i3-

188

HCCF⁺

fluoroacetylene cation

hccf+

189

BHF₂

Difluoroborane

bhf2

190

BHCl₂

Borane, dichloro-

bhcl2

191

CH₂FCl

fluorochloromethane

ch2fcl

192

CH₂FI

fluoroiodomethane

ch2fi

193

CH₂ClI

chloroiodomethane

ch2cli

194

CH₂BrI

bromoiodomethane

ch2bri

195

CH₂I₂

Diiodomethane

ch2i2

196

CH₂CHF⁺

fluoroethene cation

ch2chf+

197

C₂H₃Cl

Ethene, chloro-

ch2chcl

198

C₂H₃I

Vinyl iodide

c2h3i

199

CH₃CH₂Cl

Ethyl chloride

c2h5cl

200

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

201

C₂H₅I

Ethyl iodide

c2h5i

202

XeF₂

Xenon difluoride

xef2

203

C₂H₃CCH

1-Buten-3-yne

c2h3cch

204

H₂CCCCH₂

Butatriene

h2cccch2

205

C₄H₆

Cyclobutene

c822355

206

C₄H₆

Methylenecyclopropane

c6142730

207

CH₂CCHCH₃

1,2-Butadiene

butad12

208

CH₃CCCH₃

2-Butyne

c503173

209

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

210

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

211

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

212

B(CH₃)₃

trimethylborane

bme3

213

Al(CH₃)₃

trimethyl aluminum

tma

214

C(CH₃)₃

Tert-butyl radical

tbutyl

215

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

216

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

217

CH₃CH(CH₃)CH₃

Isobutane

isobutane

218

SiH(CH₃)₃

trimethylsilane

trimsi

219

C₂N₂⁺

Cyanogen cation

c2n2+

220

P₄

Phosphorus tetramer

221

C₃H₃N

acrylonitrile

ch2chcn

222

C₃H₇N

Cyclopropylamine

cpram

223

C₃H₇N

Azetidine

azet

224

C₂H₈N₂

Ethylenediamine

ethdiam

225

CH₃NHNHCH₃

dimethyl hydrazine

dmh

226

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

227

N(CH₃)₃

Trimethylamine

trimeam

228

C₃H₇NH₃⁺

n-propylamine, protonated

c3h7nh2

229

Li₂O₂

dilithium dioxide

li2o2

230

K₂O₂

dipotassium dioxide

k2o2

231

B₂O₂

Diboron dioxide

b2o2

232

CO₃^--

carbonate

co3--

233

NO₃

Nitrogen trioxide

no3

234

TeO₃

Tellurium trioxide

teo3

235

HNO₃

Nitric acid

hno3

236

C₂H₂CO

cyclopropenone

c2h2co

237

HCCCHO

2-propynal

hcccho

238

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

239

H₂CS₃

thiocarbonic acid

h2cs3

240

C₂H₃NO

Nitrosoethylene

c2h3no

241

CH₃COO^-

acetate anion

ch3coo-

242

CH₃ONO

Methyl nitrite

ch3ono

243

H₃BO₃

Boric acid

h3bo3

244

C₃H₄O

2-Propyn-1-ol

c107197

245

C₃H₄O

Cyclopropanone

cpone

246

C₃H₄O

Methylketene

c6004440

247

NH₂CONH₂⁺

Urea cation

urea+

248

NH₂CSNH₂

Thiourea

thiourea

249

C₂H₄O₂

1,3-dioxetane

c2h4o2

250

CH₃COOH

Acetic acid

ch3cooh

251

CH₃OCHO

methyl formate

ch3ocho

252

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

253

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

254

HCOOHH₂O

Formic acid water dimer

hcoohh2o

255

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

256

CH₃CONH₂

Acetamide

acetamide

257

C₃H₆O

Propylene oxide

prox

258

CH₃COCH₃

Acetone

acetone

259

CH₃COCH₃^-

acetone anion

ch3coch3-

260

C₃H₆S

Thietane

thietane

261

C₃H₆S

Thiirane, methyl-

methiirane

262

C₂H₆O₂

1,2-Ethanediol

ethdiol

263

CH₃OOCH₃

dimethylperoxide

dmp

264

CH₃SOCH₃

Dimethyl sulfoxide

dmso

265

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

266

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

267

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

268

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

269

C₃H₇SH

1-Propanethiol

prsh

270

CH₃CHSHCH₃

2-Propanethiol

isoprsh

271

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

272

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

273

Na₂F₂

Sodium Fluoride Dimer

na2f2

274

Na₂Cl₂

Disodium dichloride

na2cl2

275

C₂Cl₂

dichloroacetylene

c2cl2

276

ClNO₂

Nitryl chloride

clno2

277

N₂F₂

(Z)-Difluorodiazene

n2f2_z

278

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

279

CCl₂O

Phosgene

cl2co

280

AlF₂Cl

Aluminum chloride difluoride

alclf2

281

AlFCl₂

Aluminum dichloride fluoride

alcl2f

282

AlCl₃

Aluminum trichloride

alcl3

283

AlBr₃

Aluminum Bromide

albr3

284

ClO₃

Chlorine trioxide

clo3

285

ClO₃^-

chlorate anion

clo3-

286

BrO₃^-

Bromate anion

bro3-

287

CF₃

Trifluoromethyl radical

cf3

288

CCl₃

Trichloromethyl radical

ccl3

289

CCl₃^-

Trichloromethyl anion

ccl3-

290

SiCl₃

trichlorosilyl radical

sicl3

291

FSSF

Difluorodisulfane

fssf

292

S₂F₂

Thio-thionyl fluoride

s2f2

293

SeOCl₂

selenium oxychloride

seocl2

294

PF₃

Phosphorus trifluoride

pf3

295

PCl₃

Phosphorus trichloride

pcl3

296

SbF₃

Antimony Trifluoride

sbf3

297

SbCl₃

Antimony Trichloride

sbcl3

298

AsBr₃

Arsenic tribromide

asbr3

299

NI₃

Nitrogen triiodide

ni3

300

PI₃

Phosphorus triiodide

pi3

301

ClSSCl

Disulfur dichloride

s2cl2

302

BrF₃

Bromine trifluoride

brf3

303

IF₃

iodone trifluoride

if3

304

CHF₂Cl

difluorochloromethane

chf2cl

305

CHFCl₂

fluorodichloromethane

chfcl2

306

CHCl₃

Chloroform

chcl3

307

SiHCl₃

Trichlorosilane

sihcl3

308

CHF₂I

difluoroiodomethane

chf2i

309

CHFClI

fluorochloroiodomethane

chfcli

310

CHCl₂I

dichloroiodomethane

chcl2i

311

CHBr₃

bromoform

chbr3

312

CHI₃

Iodoform

chi3

313

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

314

CHClCHCl

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

chclchcle

315

CHClCHCl

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

chclchclz

316

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

317

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

318

CH₃COF

Acetyl fluoride

ch3cof

319

CH₃COCl

Acetyl Chloride

ch3cocl

320

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

321

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

322

CH₂CFCH₃

2-fluoropropene

2fpro

323

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

324

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

325

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

326

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

327

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

328

C₅H₆

1,3-Cyclopentadiene

c542927

329

C₅H₆

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

c78808

330

C₅H₆

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

c2004695

331

C₅H₆

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

c1574409

332

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

333

C₅H₆

Cyclopropylacetylene

c6746947

334

C₅H₇

1,3-pentadienyl radical

pdyl

335

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

336

C₅H₈

1,2-Pentadiene

c591957

337

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

338

C₅H₈

1,3-Pentadiene, (E)-

c2004708

339

C₅H₈

1,4-Pentadiene

c591935

340

C₅H₈

2,3-Pentadiene

c591968

341

C₅H₈

Cyclobutane, methylene-

c1120565

342

C₅H₈

Cyclopentene

c142290

343

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

344

C₅H₁₀

1-Butene, 2-methyl-

c563462

345

C₅H₁₀

2-Butene, 2-methyl-

c513359

346

C₅H₁₀

2-Pentene, (E)-

c646048

347

C₅H₁₀

2-Pentene, (Z)-

c627203

348

C₅H₁₀

Cyclopentane

c287923

349

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

350

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

351

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

352

C₅H₁₂

Butane, 2-methyl-

buta2

353

C₅H₁₂

Pentane

pentane

354

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

355

Si(CH₃)₄

tetramethylsilane

tms

356

C₃H₂N₂

Malononitrile

c3h2n2

357

C₃H₃N₂

imidazolyl radical

358

C₂H₃N₃

1H-1,2,4-Triazole

c288880

359

C₃H₄N₂

1H-Pyrazole

1hpyraz

360

C₄H₅N

(E)-2-Butenenitrile

c627269

361

C₄H₅N

(Z)-2-Butenenitrile

c1190767

362

C₄H₅N

2H-pyrrole

pyrrole2

363

C₄H₅N

3H-pyrrole

pyrrole3

364

C₄H₅N

Cyclopropanecarbonitrile

c5500210

365

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

366

C₃H₆N₂

3-Aminopropionitrile

c151188

367

C₅H₈

Spiropentane

c157404

368

C₄H₉N

Cyclobutylamine

cbam

369

C₄H₉N

Pyrrolidine

pyrrolidine

370

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

371

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

372

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

373

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

374

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

375

CaCO₃

Calcium Carbonate

caco3

376

PO₄^---

phosphate

po4---

377

SO₄^--

sulfate

so4--

378

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

379

H₂SO₄

Sulfuric acid

h2so4

380

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

381

CH₃NO₃

Methyl nitrate

ch3no3

382

C₄H₄O

Furan

furan

383

C₄H₄O⁺

Furan cation

furan+

384

C₄H₄S

Thiophene

furans

385

C₃H₄O₂

β–Propiolactone

beta

386

C₃H₄O₂

2-Propenoic acid

propenoic2

387

C₃H₄O₂

propanedial

388

C₃H₄O₂

propenalol

389

C₂H₄O₃

trioxolane124

triox

390

CH₂CHCONH₂

Acrylamide

c79061

391

CH₅N₃S

Hydrazinecarbothioamide

c79196

392

H₂NCH₂COOH

Glycine

glycine

393

C₄H₆O

cis-2-butenal

butenal2c

394

C₄H₆O

Cyclobutanone

cbutone

395

C₄H₆O

Furan, 2,3-dihydro-

furan23h

396

C₄H₆O

Furan, 2,5-dihydro-

furan25h

397

CHOCHCHCH₃

2-Butenal

butenal2

398

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

399

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

400

C₂H₆N₂O

Urea, methyl-

c598505

401

C₃H₆O₂

1,3-Dioxolane

dioxolane

402

CH₃COOCH₃

methyl acetate

aame

403

C₃H₇NO

dimethylformamide

dmf

404

C₃H₇NO

Propanamide

propanam

405

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

406

C₄H₈O

Cyclobutanol

c2919235

407

C₄H₈O

Furan, tetrahydro-

thf

408

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

409

CH₃COCH₂CH₃

2-Butanone

buta2one

410

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

411

CHOCH₂CH₂CH₃

Butanal

butanal

412

C₃H₈O₂

1,3-Propanediol

c504632

413

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

414

C₃H₈O₂

Methane, dimethoxy-

c109875

415

C₃H₈O₂

Propylene glycol

c57556

416

C₃H₈S₂

1,3-Propanedithiol

c109808

417

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

418

C₄H₁₀O

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

butanol2

419

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

420

C₄H₁₀O

Ethoxy ethane

etoet

421

C₄H₁₀O

Propane, 2-methoxy-

c598538

422

C₄H₁₀O⁺

1-Butanol cation

butanol1+

423

C₂H₅SC₂H₅

Diethyl sulfide

etset

424

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

425

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

426

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

427

FNO₃

Fluorine nitrate

fno3

428

ClO₄^-

perchlorate anion

clo4-

429

BF₄^-

tetrafluoroboron anion

bf4-

430

ClFO₃

Perchloryl fluoride

clfo3

431

SO₂Cl₂

Sulfuryl chloride

so2cl2

432

F₃NO

Nitrogen trifluoride oxide

f3no

433

F₃PO

Phosphoryl fluoride

pf3o

434

Cl₃PO

Phosphoryl chloride

pcl3o

435

CF₄

Carbon tetrafluoride

cf4

436

SiF₄

Silicon tetrafluoride

sif4

437

CFCl₃

Trichloromonofluoromethane

cfcl3

438

CCl₄⁺

Carbon tetrachloride cation

ccl4+

439

SiCl₄

Silane, tetrachloro-

sicl4

440

CF₃I

trifluoroiodomethane

cf3i

441

CCl₃I

trichloroiodomethane

ccl3i

442

CFClBrI

fluorochlorobromoiodomethane

cfclbri

443

CF₂I₂

difluorodiiodomethane

cf2i2

444

CCl₂I₂

dichlorodiiodomethane

ccl2i2

445

CBr₃I

tribromoiododmethane

cbr3i

446

GeBr₄

Germanium tetrabromide

gebr4

447

CI₄

tetraiodomethane

ci4

448

SiI₄

silicon tetraiodide

sii4

449

C₂HF₃

Trifluoroethylene

c2hf3

450

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

451

CHClCCl₂

Trichloroethylene

chclccl2

452

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

453

HSO₃F

Fluorosulfonic acid

hso3f

454

CHClCCHCl

1,3-dichloroallene

chclcchcl

455

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

456

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

457

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

458

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

459

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

460

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

461

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

462

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

463

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

464

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

465

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

466

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

467

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

468

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

469

CH₃CClCHCH₃

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

bute2cl2e

470

CH₃CClCHCH₃

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

bute2cl2z

471

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

472

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

473

C₄H₉F

1-fluorobutane

butaf1

474

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

475

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

476

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

477

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

478

XeF₄

Xenon tetrafluoride

xef4

479

C₆H₄

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

c6h4e

480

C₆H₄

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

c6h4z

481

C₆H₄

Benzyne

benzyne

482

C₆H₅

phenyl

483

C₆H₆

2,4-Hexadiyne

hexadiyne

484

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

485

C₆H₆⁺

Benzene cation

c6h6+

486

C₆H₈

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

c821078

487

C₆H₈

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

hexatri135

488

C₆H₈

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

hetr234c

489

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

490

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

491

C₆H₈

3-Methylenecyclopentene

c930267

492

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

493

C₆H₈

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

c30830207

494

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

495

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

496

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

497

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

498

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

499

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

500

C₆H₁₀

1-Hexyne

hexyne1

501

C₆H₁₀

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

hexdi24ee

502

C₆H₁₀

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

hexdi24ez

503

C₆H₁₀

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

hexdi24zz

504

C₆H₁₀

2-Hexyne

c764352

505

C₆H₁₀

cyclohexene

506

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

507

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

508

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

509

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

510

C₆H₁₂

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

dmcb12t

511

C₆H₁₂

(E)-2-Hexene

e2hexene

512

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

513

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

514

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

515

C₆H₁₂

3-methylenepentane

c760214

516

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

517

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

518

C₆H₁₂

Cyclohexane

cyclohexane

519

C₆H₁₂

Cyclopentane, methyl-

c96377

520

C₆H₁₂

Ethylcyclobutane

c4806615

521

C₆H₁₂

hex-1-ene

hexene1

522

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

523

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

524

C₆H₁₄

Hexane

hexane

525

C₆H₁₄

Pentane, 2-methyl-

penta2

526

C₆H₁₄

Pentane, 3-methyl-

penta3

527

C₄N₂

2-Butynedinitrile

c4n2

528

C₂H₂N₄

sym-tetrazine

ttz

529

C₃H₃N₃

1,3,5-Triazine

triazine135

530

CH₃N₅

5-Aminotetrazole

c4418615

531

C₄H₄N₂

1,3-Diazine

diazine13

532

C₄H₄N₂

Pyrazine

pyrazine

533

C₄H₄N₂

Pyridazine

pyridazine

534

C₄H₄N₂

Succinonitrile

c110612

535

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

536

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

537

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

538

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

539

C₅H₅N

E-2,4-pentadienenitrile

bdcn

540

C₅H₅N

Pyridine

pyridine

541

B₃N₃H₆

borazine

542

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

543

C₅H₇N

(E)-2-Pentenenitrile

c26294984

544

C₅H₇N

(E)-3-Pentenenitrile

c16529661

545

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

546

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

547

C₅H₇N

Cyclobutanecarbonitrile

c4426113

548

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

549

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

550

C₅H₉N

Pentanenitrile

c110598

551

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

552

C₅H₁₁N

Cyclopentanamine

cypentam

553

C₅H₁₁N

Piperidine

piper

554

C₄H₁₂N₂

1,2-Butanediamine

c4426486

555

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

556

Li₂CO₃

Lithium Carbonate

li2co3

557

MgSO₄

Magnesium Sulfate

mgso4

558

C₂H₃NO₃

Oxamic acid

oxamic

559

C₄H₄O₂

2(5H)-Furanone

furanone

560

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

561

C₂H₄N₂O₂

Oxalamide

oxalamide

562

C₂H₄CO₃

Ethylene carbonate

etco3

563

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

564

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

565

C₂H₄O₄

Formic acid dimer

fadimer

566

C₄H₅NO

3-Methylisoxazole

isox3m

567

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

568

C₄H₅NS

4-Methylthiazole

c693958

569

C₅H₆S

Thiophene, 2-methyl-

c554143

570

C₅H₆S

Thiophene, 3-methyl-

c616444

571

C₄H₆O₂

2,3-Butanedione

c431038

572

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

573

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

574

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

575

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

576

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

577

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

578

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

579

C₄H₆OS

Vinyl sulfoxide

c1115157

580

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

581

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

582

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

583

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

584

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

585

C₄H₇NO

2-Pyrrolidinone

c616455

586

C₄H₇NO

Methacrylamide

c79390

587

C₄H₇NO

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

c1120645

588

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

589

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

590

CH₃CH(NH₂)COOH

Alanine

alanine

591

CH₃NHCH₂COOH

Sarcosine

sarcosine

592

NH₂CH₂CH₂COOH

β–alanine

betaalanine

593

NH₂COOC₂H₅

Urethane

urethane

594

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

595

C₅H₈O

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

c1487156

596

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

597

NH₂CONHC₂H₅

Urea, ethyl-

c625525

598

C₄H₈O₂

1,3-Dioxane

dioxan13

599

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

600

C₄H₈O₂

1,4-Dioxane

dioxan14

601

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

602

C₄H₈OS

s-Ethyl thioacetate

c625605

603

C₃H₈O₃

1,2,3-Propanetriol

glycerin

604

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

605

C₄H₉NO

Butanamide

c541355

606

C₄H₉NO

Propanamide, 2-methyl-

c563837

607

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

608

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

609

C₅H₁₀O

2-Pentanone

mpk

610

C₅H₁₀O

Cyclopentanol

c96413

611

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

612

C₅H₁₀O

Pentanal

pal

613

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

614

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

615

C₅H₁₀S

Cyclopentanethiol

c1679078

616

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

617

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

618

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

619

C₄H₁₀O₂

1,3-Butanediol

budiol13

620

C₄H₁₀O₂

1,4-Butanediol

budiol14

621

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

622

C₄H₁₀OS

Diethyl sulfoxide

c70291

623

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

624

C₄H₁₁NO

Diethylhydroxylamine

c3710847

625

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

626

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

627

C₅H₁₂O

1-Pentanol

pentanol1

628

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

629

C₅H₁₂O

2-Pentanol

peol2

630

C₅H₁₂O

3-Pentanol

pentan3ol

631

C₅H₁₂O

Butane, 1-methoxy-

meobu

632

C₅H₁₂O

Propane, 1-ethoxy-

proet

633

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

634

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

635

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

636

C₅H₁₂S

1-Pentanethiol

c110667

637

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

638

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

639

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

640

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

641

C₅H₁₂S

Ethyl propyl sulfide

c4110503

642

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

643

C₅H₁₂S

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

c6163640

644

CF₃CN

Acetonitrile, trifluoro-

cf3cn

645

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

646

B₂F₄

Diboron tetrafluoride

b2f4

647

C₂F₄

Tetrafluoroethylene

c2f4

648

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

649

C₂FCl₃

fluorotrichloroethene

c2fcl3

650

C₂Cl₄

Tetrachloroethylene

c2cl4

651

PF₅

Phosphorus pentafluoride

pf5

652

PCl₅

Phosphorus pentachloride

pcl5

653

SbCl₅

Antimony pentachloride

sbcl5

654

BrF₅

bromine pentafluoride

brf5

655

ClF₅

chlorinepentafluoride

clf5

656

IF₅

pentafluoroiodine

if5

657

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

658

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

659

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

660

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

661

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

662

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

663

C₄H₈Cl₂

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

c2211678

664

C₄H₈Cl₂

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

c4028562

665

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

666

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

667

C₆H₅CH₂

benzyl radical

benzyl

668

C₇H₈

cycloheptatriene

cht

669

C₇H₈

Norbornadiene

norbor

670

C₇H₈

Quadricyclane

qucy

671

C₇H₁₂

Norbornane

nor

672

C₇H₁₄

cycloheptane

c7h14

673

C₇H₁₆

2-methylhexane

2mhex

674

C₇H₁₆

3-methylhexane

hex3m

675

C₇H₁₆

heptane

676

C₆H₇N

2-Methylpyridine

677

C₆H₅NH₂

aniline

678

C₆H₁₃N

2-Methylpiperidine

pip2m

679

C₆H₁₃N

cyclohexanamine

cham

680

N₂O₅

Dinitrogen pentoxide

n2o5

681

C₄H₂O₃

Maleic Anhydride

malan

682

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

683

C₅H₄O₂

furfural

684

C₆H₅O

phenoxy radical

phenoxy

685

C₅H₅NO

2(1H)-Pyridinone

c72762006

686

C₅H₅NO

2(3H)-Pyridinone

c9000048

687

C₅H₅NO

2(5H)-Pyridinone

c9000037

688

C₅H₅NO

2-Pyridinol

c109104

689

C₅H₅NO

3(2H)-Pyridinone

c9000004

690

C₅H₅NO

3(4H)-Pyridinone

c9000026

691

C₅H₅NO

3(6H)-Pyridinone

c9000015

692

C₅H₅NO

3-Pyridinol

c109002

693

C₅H₅NO

4(1H)-Pryidinone

c9000060

694

C₅H₅NO

4(3H)-Pryidinone

c9000059

695

C₅H₅NO

4-Pyridinol

c626642

696

C₆H₅OH

phenol

697

C₆H₆O

2,4-Cyclohexadienone

c24599573

698

C₆H₅SH

Benzenethiol

phsh

699

C₄H₈O₂S

Sulfolane

sulfolane

700

CH(C₂H₃)₃

trivinyl methane

tvm

701

C₆H₁₀O

cyclohexanone

chexo

702

C₆H₁₂O

hexanal

c6h12o

703

CF₃COCl

trifluoroacetyl chloride

cf3cocl

704

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

705

CF₃CHCl₂

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

cf3chcl2

706

CHCl₂CClF₂

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

chcl2cclf2

707

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

708

C₆H₅F

Fluorobenzene

bzf

709

C₆H₅Cl

chlorobenzene

bzcl

710

C₆H₅Br

bromobenzene

bzbr

711

C₆H₅CHCH₂

Styrene

styrene

712

C₈H₈

cubane

713

C₈H₈

cyclooctatetraene

cot

714

C₆H₅CH₂CH₃

Ethylbenzene

etbz

715

CH₃C₆H₄CH₃

meta-xylene

mxylene

716

CH₃C₆H₄CH₃

paraxylene

pxylene

717

C₈H₁₆

cyclooctane

cyclooct

718

C₈H₁₈

Octane

c8h18

719

C₆H₅CN

phenyl cyanide

phcn

720

C₆H₁₂N₂

Triethylenediamine

ted

721

C₄O₄^--

squarate dianion

c4o4--

722

S₈

Octasulfur

723

C₆H₄O₂

parabenzoquinone

pbq

724

C₄H₄N₂O₂

Uracil

uracil

725

C₆H₅OCH₃

Anisole

anisole

726

C₆H₁₂O₂

Methyl pivalate

c598981

727

C₆H₁₂O₂

Hexanoic acid

hexa

728

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

729

CF₂ClCFCl₂

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

cf2clcfcl2

730

CF₃CCl₃

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

cf3ccl3

731

C₂F₆

hexafluoroethane

c2f6

732

IF₇

Iodine heptafluoride

if7

733

C₆H₄F₂

metadifluorobenzene

mdfb

734

C₆H₄F₂

orthodifluorobenzene

odfb

735

C₆H₄F₂

1,4-difluorobenzene

pdfb

736

C₉H₁₂

n-propyl benzene

prbz

737

C(CN)₄

tetracyanomethane

c5n4

738

C₈H₇N

Indole

indole

739

C₃H₃N₃O₃

cyanuric acid

cyanuric

740

C₆H₅NO₂

Nitrobenzene

c6h5no2

741

C₆H₅COOH

benzoic acid

benzo

742

CH₃COC₆H₅

acetophenone

acph

743

C₁₀H₁₆

adamantane

744

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

745

C₃F₈

perfluoropropane

c3f8

746

Fe(CO)₅

Iron pentacarbonyl

ipc

747

Fe(C₅H₅)₂

ferrocene

fecp2

748

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

749

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

750

C₁₂H₈

Acenaphthylene

acenaph

751

C₁₂H₁₀

Heptalene

heptalene

752

C₆F₆

hexafluorobenzene

c6f6

753

C₁₃H₁₀

Fluorene

fluorene

754

C₁₄H₁₀

Anthracene

anth

755

C₁₄H₁₀

Phenanthrene

phenanthrene

756

C₁₄H₁₄

Bibenzyl

bibenzyl

757

C₁₂H₁₀N₂

azobenzene

758

C₁₆H₁₀

Pyrene

pyrene

759

C₁₈H₁₂

Tetracene

tetracene

760

C₂₄H₁₂

Coronene

coronene

	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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