CCCBDB List of Species with completed calculations

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List of which calculations are completed at LSDA /6-31G

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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	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	Na⁺	Sodium atom cation	¹S	K_h
22	K	Potassium atom	²S	K_h
23	K^-	Potassium atom anion	¹S	K_h
24	K⁺	Potassium atom cation	¹S	K_h
25	Cu	Copper atom	²S	K_h
26	Cu^-	Copper atom anion	¹S	K_h
27	Cu⁺	Copper atom cation	¹S	K_h
28	LiH	Lithium Hydride	¹Σ	C_∞v
29	LiH^-	lithium hydride anion	²Σ	C_∞v
30	LiH⁺	lithium hydride cation	²Σ	C_∞v
31	NaH	sodium hydride	¹Σ	C_∞v
32	NaH⁺	sodium hydride cation	²Σ	C_∞v
33	KH	Potassium hydride	¹Σ	C_∞v
34	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
35	CuH	Copper monohydride	¹Σ	C_∞v
36	Be	Beryllium atom	¹S	K_h
37	Be^-	Beryllium atom anion	²P	K_h
38	Be⁺	Beryllium atom cation	²S	K_h
39	Mg	Magnesium atom	¹S	K_h
40	Mg^-	Magnesium atom anion	²P	K_h
41	Mg⁺	Magnesium atom cation	²S	K_h
42	Ca	Calcium atom	¹S	K_h
43	Ca^-	Calcium atom anion	²D	K_h
44	Ca⁺	Calcium atom cation	²S	K_h
45	Zn	Zinc atom	¹S	K_h
46	BeH	beryllium monohydride	²Σ	C_∞v
47	BeH^-	berylium monohydride anion	¹Σ	C_∞v
48	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
49	MgH	magnesium monohydride	²Σ	C_∞v
50	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
51	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
52	CaH	Calcium monohydride	²Σ	C_∞v
53	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
54	TiH	Titanium monohydride	⁴Φ	C_∞v
55	ZnH	Zinc monohydride	²Σ	C_∞v
56	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
57	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
58	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
59	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
60	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
61	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
62	B	Boron atom	²P	K_h
63	B	Boron atom	⁴P	K_h
64	B^-	Boron atom anion	³P	K_h
65	B⁺	Boron atom cation	¹S	K_h
66	Al	Aluminum atom	²P	K_h
67	Al^-	Aluminum atom anion	³P	K_h
68	Al⁺	Aluminum atom cation	¹S	K_h
69	Sc	Scandium atom	²D	K_h
70	Sc⁺	Scandium cation	³D	K_h
71	Ga	Gallium atom	²P
72	Ga^-	Gallium atom anion	³P	O_h
73	Ga⁺	Gallium atom cation	¹S
74	BH	Boron monohydride	¹Σ	C_∞v
75	BH	Boron monohydride	³Π	C_∞v
76	BH^-	boron monohydride anion	²Π	C_∞v
77	BH^-	boron monohydride anion	⁴Σ	C_∞v
78	AlH	aluminum monohydride	¹Σ	C_∞v
79	AlH^-	aluminum monohydride anion	²Π	C_∞v
80	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
81	ScH	Scandium monohydride	¹Σ	C_∞v
82	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
83	GaH	Gallium monohydride	¹Σ	C_∞v
84	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
85	BH₂	boron dihydride	²A₁	C_2v
86	BH₂^-	boron dihydride anion	³B₁	C_2v
87	BH₂^-	boron dihydride anion	¹A₁	C_2v
88	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
89	AlH₂	aluminum dihydride	²A₁	C_2v
90	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
91	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
92	BH₃	boron trihydride	¹A₁^'	D_3h
93	BH₃^-	boron trihydride anion	²A₂^"	D_3h
94	BH₃⁺	boron trihydride cation	²E^'	D_3h
95	BH₃⁺	boron trihydride cation	²B₂	C_2v
96	AlH₃	aluminum trihydride	¹A₁^'	D_3h
97	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
98	AlH₃⁺	aluminum trihydride cation	²E	D_3h
99	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
100	ScH₃	Scandium trihydride	¹A₁^'	D_3h
101	ScH₃	Scandium trihydride	¹A₁	C_3v
102	GaH₃	Gallium trihydride	¹A₁^'	D_3h
103	BH₄	borohydride	²B₂	C_2v
104	BH₄^-	borohydride anion	¹A₁	T_d
105	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
106	C	Carbon atom	³P₀	K_h
107	C	Carbon atom	³P₁	K_h
108	C^-	Carbon atom anion	⁴S	K_h
109	C^-	Carbon atom anion	²D	K_h
110	C⁺	Carbon atom cation	²P	K_h
111	Si	Silicon atom	³P	K_h
112	Si	Silicon atom	¹S	K_h
113	Si^-	Silicon atom anion	⁴S	K_h
114	Si⁺	Silicon atom cation	²P	K_h
115	Ti	Titanium atom	³F	K_h
116	Ge	Germanium atom	³P	K_h
117	Ge^-	Germanium anion	⁴S	K_h
118	Ge⁺	Germanium cation	²P	K_h
119	CH	Methylidyne	²Π_1/2	C_∞v
120	CH	Methylidyne	⁴Σ^-	C_∞v
121	CH^-	methylidyne anion	³Σ	C_∞v
122	CH⁺	Methylidyne cation	¹Σ	C_∞v
123	SiH	Silylidyne	²Π	C_∞v
124	SiH^-	silicon monohydride anion	³Σ	C_∞v
125	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
126	GeH	germylidene	²Π	C_∞v
127	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
128	CH₂	Methylene	³B₁	C_2v
129	CH₂	Methylene	³Σ_G	D_∞h
130	CH₂	Methylene	¹A₁	C_2v
131	CH₂⁺	methylene cation	²A₁	C_2v
132	CH₂⁺	methylene cation	²Π	D_∞h
133	SiH₂	silicon dihydride	¹A₁	C_2v
134	SiH₂	silicon dihydride	³B₁	C_2v
135	SiH₂^-	silicon dihydride anion	²B₁	C_2v
136	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
137	GeH₂	germylene	¹A₁	C_2v
138	GeH₂^-	germylene anion	²B₁	C_2v
139	CH₃	Methyl radical	²A₁	D_3h
140	CH₃^-	methyl anion	¹A₁	C_3v
141	CH₃⁺	methyl cation	¹A₁^'	D_3h
142	SiH₃	Silyl radical	²A₁	C_3v
143	SiH₃^-	Silyl anion	¹A₁	C_3v
144	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
145	GeH₃	Germyl radical	²A₁	C_3v
146	GeH₃⁺	germyl cation	¹A₁^'	D_3h
147	CD₄	methane-d4	¹A₁	T_d
148	CH₂D₂	methane-d2	¹A₁	C_2v
149	CH₃D	methane-d	¹A₁	C_3v
150	CHD₃	methane-d3	¹A₁	C_3v
151	SiH₄	Silane	¹A₁	T_d
152	GeH₄	Germane	¹A₁	T_d
153	N^-	Nitrogen atom anion	³S	K_h
154	N⁺	Nitrogen atom cation	³P	K_h
155	P	Phosphorus atom	⁴S	K_h
156	P^-	Phosphorus atom anion	³P	K_h
157	P⁺	Phosphorus atom cation	³P	K_h
158	V	Vanadium atom	⁴F	K_h
159	V⁺	Vanadium atom cation	⁵D	K_h
160	As^-	Arsenic anion	³P	K_h
161	As⁺	Arsenic cation	³P	K_h
162	NH	Imidogen	³Σ^-	C_∞v
163	NH	Imidogen	¹Σ⁺	C_∞v
164	NH^-	Imidogen anion	²Π	C_∞v
165	NH⁺	imidogen cation	²Π	C_∞v
166	PH	phosphorus monohydride	³Σ^-	C_∞v
167	PH	phosphorus monohydride	¹Δ	C_∞v
168	PH^-	phosphorus monohydride anion	²Π	C_∞v
169	PH⁺	phosphorus monohydride cation	²Π	C_∞v
170	AsH	Arsenic monohydride	³Σ	C_∞v
171	AsH	Arsenic monohydride	¹Σ	C_∞v
172	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
173	ND₂	Amidogen-d2	²B₁	C_2v
174	NH₂	Amino radical	²B₁	C_2v
175	NH₂^-	amino anion	¹A₁	C_2v
176	NH₂⁺	Amino cation	³B₁	C_2v
177	NH₂⁺	Amino cation	¹A₁	C_2v
178	PH₂	Phosphino radical	²B₁	C_2v
179	PH₂^-	Phosphino anion	¹A₁	C_2v
180	PH₂⁺	Phosphino cation	¹A₁	C_2v
181	AsH₂	Arsenic dihydride	²A₁	C_2v
182	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
183	ND₃	Ammonia-d3	¹A₁	C_3v
184	NH₃	Ammonia	¹A₁	C_3v
185	NH₃^-	Ammonia anion	²A₁	C_3v
186	NH₃⁺	ammonia cation	²A₂^"	D_3h
187	PH₃	Phosphine	¹A₁	C_3v
188	PH₃⁺	Phosphine cation	²A₁	C_3v
189	AsH₃	Arsine	¹A₁	C_3v
190	NH₄⁺	ammonium cation	¹A₁	T_d
191	PH₄⁺	phosphonium cation
192	O	Oxygen atom	³S	K_h
193	O^-	Oxygen atom anion	²P	K_h
194	O⁺	Oxygen atom cation	⁴S	K_h
195	S	Sulfur atom	³P	K_h
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	⁶Σ	C_∞v
211	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
212	HSe	Selenium monohydride	²Π	C_∞v
213	HSe^-	selenium monohydride anion	¹Σ	C_∞v
214	HSe⁺	selenium monohydride cation	³Σ	C_∞v
215	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
216	D₂O	Deuterium oxide	¹A₁	C_2v
217	H₂O	Water	¹A₁	C_2v
218	HDO	Water-d1	¹A₁	C_2v
219	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
220	H₂S	Hydrogen sulfide	¹A₁	C_2v
221	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
222	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
223	H₂Se	Hydrogen selenide	¹A₁	C_2v
224	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
225	H₃O⁺	hydronium cation	¹A₁	C_3v
226	H₃S⁺	Sulfonium cation	¹A₁	C_3v
227	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
228	F	Fluorine atom	²P	K_h
229	F^-	Fluorine atom anion	¹S	K_h
230	F⁺	Fluorine atom cation	³S	K_h
231	F⁺	Fluorine atom cation	¹D	K_h
232	Cl	Chlorine atom	²P	K_h
233	Cl^-	Chlorine atom anion	¹S	K_h
234	Cl⁺	Chlorine atom cation	³P	K_h
235	Cl⁺	Chlorine atom cation	¹D	K_h
236	Br	Bromine atom	²P	K_h
237	Br^-	Bromine atom anion	¹S	K_h
238	Br⁺	Bromine atom cation	³P	K_h
239	DF	Hydrofluoric acid-d	¹Σ	C_∞v
240	HF	Hydrogen fluoride	¹Σ	C_∞v
241	HF^-	hydrogen fluoride anion	²Σ	C_∞v
242	HF⁺	hydrogen fluoride cation	²Π	C_∞v
243	DCl	Hydrochloric acid-d	¹Σ	C_∞v
244	HCl	Hydrogen chloride	¹Σ	C_∞v
245	HCl^-	hydrogen chloride anion	²Σ	C_∞v
246	HCl⁺	hydrogen chloride cation	²Π	C_∞v
247	HBr	hydrogen bromide	¹Σ	C_∞v
248	HBr^-	hydrogen bromide anion	²Σ	C_∞v
249	HBr⁺	hydrogen bromide cation	²Π	C_∞v
250	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
251	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
252	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
253	Ne	Neon atom	¹S	K_h
254	Ne^-	Neon atom anion	²S	K_h
255	Ne⁺	Neon atom cation	²P	K_h
256	Ar	Argon atom	¹S	K_h
257	Ar^-	Argon atom anion	²S	K_h
258	Ar⁺	Argon atom cation	²P	K_h
259	Kr	Krypton atom	¹S	K_h
260	Kr⁺	Krypton cation	²P	K_h
261	NeH	neon hydrogen	²Σ	C_∞v
262	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
263	ArH⁺	Argon hydride cation	¹Σ	C_∞v
264	KrH⁺	Protonated Krypton	¹Σ	C_∞v
265	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
266	Li₂	Lithium diatomic	¹Σ_g	D_∞v
267	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
268	NaLi	lithium sodium	¹Σ	C_∞v
269	NaLi^-	lithium sodium anion	²Σ	C_∞v
270	NaLi⁺	lithium sodium cation	²Σ	C_∞v
271	LiK	Lithium Potassium	¹Σ	C_∞v
272	Na₂	Sodium diatomic	¹Σ_g	D_∞h
273	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
274	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
275	NaK	Sodium Potassium	¹Σ	C_∞v
276	NaK⁺	Sodium Potassium diatomic cation		1
277	K₂	Potassium diatomic	¹Σ_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	NaAl	Sodium aluminum	¹Σ	C_∞v
293	BeB	Beryllium monoboride	²Π	C_∞v
294	B₂	Boron diatomic	³Σ_g	D_∞h
295	B₂	Boron diatomic	¹Σ_g	D_∞h
296	B₂	Boron diatomic	⁵Σ_u	D_∞h
297	B₂⁺	Boron diatomic cation	²Π	D_∞h
298	BAl	Boron Aluminum	³Σ	C_∞v
299	Al₂	Aluminum diatomic	³Σ_g	D_∞h
300	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
301	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
302	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
303	BGa	Boron Gallium	³Σ	C_∞v
304	AlGa	Aluminum Gallium	³Σ	C_∞v
305	AlGa	Aluminum Gallium	¹Σ	C_∞v
306	Ga₂	Gallium diatomic	³P_iu
307	LiBH₄	Lithium borohydride	¹A₁	C_3v
308	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
309	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
310	B₂H₆	Diborane	¹A_g	D_2h
311	Al₂H₆	dialane	¹A_G	D_2h
312	Ga₂H₆	digallane	¹A_G	D_2h
313	LiC	Lithium Carbide	⁴Σ	C_∞v
314	BeC	Beryllium Carbide	³Σ^-	C_∞v
315	BeC	Beryllium Carbide
316	BC	boron monocarbide	⁴Σ^-	C_∞v
317	BC^-	boron monocarbide anion	³Π_u	C_∞v
318	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
319	BC⁺	boron monocarbide cation	³Σ	C_∞v
320	BC⁺	boron monocarbide cation	¹Σ	C_∞v
321	AlC	Aluminum carbide	⁴Σ	C_∞v
322	BSi	Boron silicide	⁴Σ	C_∞v
323	BSi	Boron silicide	²Σ	C_∞v
324	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
325	C₂	Carbon diatomic	³Π_u	D_∞h
326	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
327	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
328	SiC	silicon monocarbide	³Σ	C_∞v
329	SiC	silicon monocarbide	¹Σ	C_∞v
330	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
331	SiC⁺	silicon monocarbide cation	²Π	C_∞v
332	Si₂	Silicon diatomic	³Σ_g	D_∞h
333	Si₂	Silicon diatomic	¹Σ_g	D_∞h
334	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
335	Si₂⁺	silcon diatomic cation	²Π	D_∞h
336	GeC	Germanium monocarbide	¹Σ	C_∞v
337	GeC	Germanium monocarbide
338	Ge₂	Germanium diatomic	³Σ_g	D_∞h
339	C₂H	Ethynyl radical	²Σ	C_∞v
340	C₂H^-	Ethynyl anion	¹Σ	C_∞v
341	C₂H⁺	Ethynyl cation	³Π	C_∞v
342	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
343	ZnCH₂	Zinc methylene	³B₁	C_2v
344	ZnCH₂	Zinc methylene	¹A^'	C_s
345	CCH₂	vinylidene	¹A₁	C_2v
346	CCH₂	vinylidene	³B₂	C_2v
347	CH₃Li	methyl lithium	¹A₁	C_3v
348	ZnCH₃	Zinc monomethyl	²A₁	C_3v
349	CH₂BH	methyleneborane	¹A₁	C_2v
350	C₂H₃	vinyl	²A^'	C_s
351	C₂H₃^-	vinyl anion	¹A^'	C_s
352	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
353	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
354	CH₃CH	methylmethylene	³A^"	C_s
355	CH₂SiH₂	silaethylene	¹A₁	C_2v
356	CH₃BH₂	methylborane	¹A^'	C_s
357	C₂H₅	Ethyl radical	²A^'	C_s
358	C₂H₅^-	Ethyl anion	¹A^'	C_s
359	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
360	CH₃SiH₃	methyl silane	¹A₁	C₃
361	Si₂H₆	disilane	¹E_u	D_3d
362	GeH₃CH₃	methyl germane	¹A₁	C_3v
363	C₂H₇⁺	Ethane, protonated	¹A	C₂
364	LiN	Lithium Nitride	³Σ	C_∞v
365	LiN	Lithium Nitride	¹Σ	C_∞v
366	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
367	BeN	Beryllium mononitride	⁴Σ	C_∞v
368	BeN	Beryllium mononitride	²Π	C_∞v
369	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
370	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
371	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
372	AlN^-	aluminum mononitride anion	²Σ	C_∞v
373	AlN⁺	aluminum mononitride cation	²Π	C_∞v
374	BP	Boron monophosphide	³Π	C_∞v
375	BP	Boron monophosphide	¹Σ	C_∞v
376	AlP	Aluminum monophosphide	³Σ	C_∞v
377	AlP	Aluminum monophosphide	³Π	C_∞v
378	AlP	Aluminum monophosphide	¹Σ	C_∞v
379	GaN	Gallium mononitride	³Π	C_∞v
380	GaN	Gallium mononitride	¹Σ	C_∞v
381	GaP	Gallium monophosphide	³Σ	C_∞v
382	GaP	Gallium monophosphide	¹Σ	C_∞v
383	GaAs	Gallium arsenide	¹Σ
384	BN	boron nitride	³Π	C_∞v
385	BN	boron nitride	¹Σ	C_∞v
386	AlN	Aluminum nitride	³Π_i	C_∞v
387	AlN	Aluminum nitride	¹Σ	C_∞v
388	CN	Cyano radical	²Σ	C_∞v
389	CN^-	cyanide anion	¹Σ	C_∞v
390	CN⁺	Cyano cation	¹Σ	C_∞v
391	CP	Carbon monophosphide	²Σ	C_∞v
392	CP^-	carbon monophosphide anion	¹Σ	C_∞v
393	CP⁺	carbon monophosphide cation	³Σ	C_∞v
394	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
395	SiN	Silicon nitride	²Σ	C_∞v
396	SiN^-	silicon mononitride anion	¹Σ	C_∞v
397	SiN⁺	silicon mononitride cation	³Π	C_∞v
398	SiP	Silicon monophosphide	²Π	C_∞v
399	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
400	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
401	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
402	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
403	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
404	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
405	PN	Phosphorus mononitride	¹Σ	C_∞v
406	PN^-	phosphorus nitride anion	²Π	C_∞v
407	PN⁺	phosphorus nitride cation	²Π	C_∞v
408	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
409	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
410	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
411	AsN	Arsenic mononitride	¹Σ	C_∞v
412	AsP	Arsenic monophosphide	¹Σ	C_∞v
413	As₂	Arsenic diatomic	¹Σ_g	D_∞h
414	HNB	hydrogen nitrogen boron	²Σ	C_∞v
415	HNC	hydrogen isocyanide	¹Σ	C_∞v
416	HCN	Hydrogen cyanide	¹Σ	C_∞v
417	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
418	HCP	Phosphaethyne	¹Σ	C_∞v
419	NNH	Dinitrogen monohydride	²A^'	C_s
420	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
421	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
422	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
423	HBNH	Boranimine	¹Σ	C_∞v
424	CNH₂	Aminomethylidyne radical	²B₂	C_2v
425	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
426	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
427	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
428	HCNH	methyleneazane	²A^'	CS cis
429	HCNH	methyleneazane	²A^'	CS trans
430	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
431	N₂H₂	(E)-diazene	¹A_g	C_2h
432	N₂H₂	(Z)-Diazene	¹A₁	C_2v
433	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
434	CH₂NH	Methanimine	¹A^'	C_s
435	CH₂PH	Phosphaethene	¹A^'	C_s
436	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
437	P₂H₄	Diphosphine	¹A	C₂
438	CH₃PH₂	Methyl phosphine	¹A^'	C_s
439	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
440	BH₃NH₃	borane ammonia	¹A₁	C_3v
441	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
442	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
443	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
444	LiO	lithium oxide	²Σ	C_∞v
445	LiO^-	lithium oxide anion	¹Σ	C_∞v
446	LiO^-	lithium oxide anion	³Σ	C_∞v
447	LiO⁺	lithium oxide cation	³Σ	C_∞v
448	LiO⁺	lithium oxide cation	¹Σ	C_∞v
449	LiS	Lithium monosulfide	²Π	C_∞v
450	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
451	NaO	sodium monoxide	²Σ	C_∞v
452	NaO^-	sodium oxide anion	¹Σ	C_∞v
453	NaO⁺	sodium oxide cation	³Σ	C_∞v
454	KO	Potassium monoxide	²Σ	C_∞v
455	KO⁺	Potassium monoxide cation	³Σ	C_∞v
456	NaS	Sodium sulfide	²Π	C_∞v
457	CuO	Copper Monoxide	²Π	C_∞v
458	BeO	beryllium oxide	¹Σ	C_∞v
459	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
460	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
461	BeS	beryllium sulfide	¹Σ	C_∞v
462	MgO	magnesium oxide	¹Σ⁺	C_∞v
463	MgO^-	magnesium oxide anion	²Σ	C_∞v
464	MgO⁺	magnesium oxide cation	²Π	C_∞v
465	CaO	Calcium monoxide	¹Σ	C_∞v
466	MgS	magnesium sulfide	¹Σ	C_∞v
467	MgS^-	magnesium sulfide anion	²Σ	C_∞v
468	MgS⁺	magnesium sulfide cation	²Π	C_∞v
469	CaS	Calcium sulfide	¹Σ	C_∞v
470	ZnO	zinc monoxide	¹Σ	C_∞v
471	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
472	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
473	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
474	BO	boron monoxide	²Σ	C_∞v
475	BO^-	boron monoxide anion	¹Σ	C_∞v
476	AlO	Aluminum monoxide	²Σ	C_∞v
477	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
478	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
479	BS	boron sulfide	²Σ	C_∞v
480	BS^-	boron monosulfide anion	¹Σ	C_∞v
481	BS⁺	boron monosulfide cation	¹Σ	C_∞v
482	AlS	Aluminum sulfide	²Σ	C_∞v
483	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
484	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
485	ScO	Scandium monoxide	²Σ	C_∞v
486	GaO	Gallium monoxide	²Σ	C_∞v
487	CO	Carbon monoxide	¹Σ	C_∞v
488	CO	Carbon monoxide	³Π	C_∞v
489	CO^-	carbon monoxide anion	²Π	C_∞v
490	CO⁺	carbon monoxide cation	²Σ	C_∞v
491	CS	carbon monosulfide	¹Σ	C_∞v
492	CS^-	carbon monosulfide anion	²Π	C_∞v
493	CS⁺	carbon monosulfide cation	²Σ	C_∞v
494	SiO	Silicon monoxide	¹Σ	C_∞v
495	SiO^-	silicon monoxide anion	²Π	C_∞v
496	SiO⁺	silicon monoxide cation	²Σ	C_∞v
497	SiS	silicon monosulfide	¹Σ	C_∞v
498	SiS^-	silicon monosulfide anion	²Π	C_∞v
499	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
500	TiO	Titanium monoxide	³Δ	C_∞v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

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

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

100

ScH₃

Scandium trihydride

¹A₁^'

D_3h

101

ScH₃

Scandium trihydride

¹A₁

C_3v

102

GaH₃

Gallium trihydride

¹A₁^'

D_3h

103

BH₄

borohydride

²B₂

C_2v

104

BH₄^-

borohydride anion

¹A₁

T_d

105

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

106

Carbon atom

³P₀

K_h

107

Carbon atom

³P₁

K_h

108

C^-

Carbon atom anion

⁴S

K_h

109

C^-

Carbon atom anion

²D

K_h

110

C⁺

Carbon atom cation

²P

K_h

111

Silicon atom

³P

K_h

112

Silicon atom

¹S

K_h

113

Si^-

Silicon atom anion

⁴S

K_h

114

Si⁺

Silicon atom cation

²P

K_h

115

Titanium atom

³F

K_h

116

Germanium atom

³P

K_h

117

Ge^-

Germanium anion

⁴S

K_h

118

Ge⁺

Germanium cation

²P

K_h

119

Methylidyne

²Π_1/2

C_∞v

120

Methylidyne

⁴Σ^-

C_∞v

121

CH^-

methylidyne anion

³Σ

C_∞v

122

CH⁺

Methylidyne cation

¹Σ

C_∞v

123

SiH

Silylidyne

²Π

C_∞v

124

SiH^-

silicon monohydride anion

³Σ

C_∞v

125

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

126

GeH

germylidene

²Π

C_∞v

127

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

128

CH₂

Methylene

³B₁

C_2v

129

CH₂

Methylene

³Σ_G

D_∞h

130

CH₂

Methylene

¹A₁

C_2v

131

CH₂⁺

methylene cation

²A₁

C_2v

132

CH₂⁺

methylene cation

²Π

D_∞h

133

SiH₂

silicon dihydride

¹A₁

C_2v

134

SiH₂

silicon dihydride

³B₁

C_2v

135

SiH₂^-

silicon dihydride anion

²B₁

C_2v

136

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

137

GeH₂

germylene

¹A₁

C_2v

138

GeH₂^-

germylene anion

²B₁

C_2v

139

CH₃

Methyl radical

²A₁

D_3h

140

CH₃^-

methyl anion

¹A₁

C_3v

141

CH₃⁺

methyl cation

¹A₁^'

D_3h

142

SiH₃

Silyl radical

²A₁

C_3v

143

SiH₃^-

Silyl anion

¹A₁

C_3v

144

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

145

GeH₃

Germyl radical

²A₁

C_3v

146

GeH₃⁺

germyl cation

¹A₁^'

D_3h

147

CD₄

methane-d4

¹A₁

T_d

148

CH₂D₂

methane-d2

¹A₁

C_2v

149

CH₃D

methane-d

¹A₁

C_3v

150

CHD₃

methane-d3

¹A₁

C_3v

151

SiH₄

Silane

¹A₁

T_d

152

GeH₄

Germane

¹A₁

T_d

153

N^-

Nitrogen atom anion

³S

K_h

154

N⁺

Nitrogen atom cation

³P

K_h

155

Phosphorus atom

⁴S

K_h

156

P^-

Phosphorus atom anion

³P

K_h

157

P⁺

Phosphorus atom cation

³P

K_h

158

Vanadium atom

⁴F

K_h

159

V⁺

Vanadium atom cation

⁵D

K_h

160

As^-

Arsenic anion

³P

K_h

161

As⁺

Arsenic cation

³P

K_h

162

Imidogen

³Σ^-

C_∞v

163

Imidogen

¹Σ⁺

C_∞v

164

NH^-

Imidogen anion

²Π

C_∞v

165

NH⁺

imidogen cation

²Π

C_∞v

166

phosphorus monohydride

³Σ^-

C_∞v

167

phosphorus monohydride

¹Δ

C_∞v

168

PH^-

phosphorus monohydride anion

²Π

C_∞v

169

PH⁺

phosphorus monohydride cation

²Π

C_∞v

170

AsH

Arsenic monohydride

³Σ

C_∞v

171

AsH

Arsenic monohydride

¹Σ

C_∞v

172

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

173

ND₂

Amidogen-d2

²B₁

C_2v

174

NH₂

Amino radical

²B₁

C_2v

175

NH₂^-

amino anion

¹A₁

C_2v

176

NH₂⁺

Amino cation

³B₁

C_2v

177

NH₂⁺

Amino cation

¹A₁

C_2v

178

PH₂

Phosphino radical

²B₁

C_2v

179

PH₂^-

Phosphino anion

¹A₁

C_2v

180

PH₂⁺

Phosphino cation

¹A₁

C_2v

181

AsH₂

Arsenic dihydride

²A₁

C_2v

182

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

183

ND₃

Ammonia-d3

¹A₁

C_3v

184

NH₃

Ammonia

¹A₁

C_3v

185

NH₃^-

Ammonia anion

²A₁

C_3v

186

NH₃⁺

ammonia cation

²A₂^"

D_3h

187

PH₃

Phosphine

¹A₁

C_3v

188

PH₃⁺

Phosphine cation

²A₁

C_3v

189

AsH₃

Arsine

¹A₁

C_3v

190

NH₄⁺

ammonium cation

¹A₁

T_d

191

PH₄⁺

phosphonium cation

192

Oxygen atom

³S

K_h

193

O^-

Oxygen atom anion

²P

K_h

194

O⁺

Oxygen atom cation

⁴S

K_h

195

Sulfur atom

³P

K_h

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

⁶Σ

C_∞v

211

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

212

HSe

Selenium monohydride

²Π

C_∞v

213

HSe^-

selenium monohydride anion

¹Σ

C_∞v

214

HSe⁺

selenium monohydride cation

³Σ

C_∞v

215

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

216

D₂O

Deuterium oxide

¹A₁

C_2v

217

H₂O

Water

¹A₁

C_2v

218

HDO

Water-d1

¹A₁

C_2v

219

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

220

H₂S

Hydrogen sulfide

¹A₁

C_2v

221

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

222

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

223

H₂Se

Hydrogen selenide

¹A₁

C_2v

224

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

225

H₃O⁺

hydronium cation

¹A₁

C_3v

226

H₃S⁺

Sulfonium cation

¹A₁

C_3v

227

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

228

Fluorine atom

²P

K_h

229

F^-

Fluorine atom anion

¹S

K_h

230

F⁺

Fluorine atom cation

³S

K_h

231

F⁺

Fluorine atom cation

¹D

K_h

232

Chlorine atom

²P

K_h

233

Cl^-

Chlorine atom anion

¹S

K_h

234

Cl⁺

Chlorine atom cation

³P

K_h

235

Cl⁺

Chlorine atom cation

¹D

K_h

236

Bromine atom

²P

K_h

237

Br^-

Bromine atom anion

¹S

K_h

238

Br⁺

Bromine atom cation

³P

K_h

239

Hydrofluoric acid-d

¹Σ

C_∞v

240

Hydrogen fluoride

¹Σ

C_∞v

241

HF^-

hydrogen fluoride anion

²Σ

C_∞v

242

HF⁺

hydrogen fluoride cation

²Π

C_∞v

243

DCl

Hydrochloric acid-d

¹Σ

C_∞v

244

HCl

Hydrogen chloride

¹Σ

C_∞v

245

HCl^-

hydrogen chloride anion

²Σ

C_∞v

246

HCl⁺

hydrogen chloride cation

²Π

C_∞v

247

HBr

hydrogen bromide

¹Σ

C_∞v

248

HBr^-

hydrogen bromide anion

²Σ

C_∞v

249

HBr⁺

hydrogen bromide cation

²Π

C_∞v

250

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

251

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

252

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

253

Neon atom

¹S

K_h

254

Ne^-

Neon atom anion

²S

K_h

255

Ne⁺

Neon atom cation

²P

K_h

256

Argon atom

¹S

K_h

257

Ar^-

Argon atom anion

²S

K_h

258

Ar⁺

Argon atom cation

²P

K_h

259

Krypton atom

¹S

K_h

260

Kr⁺

Krypton cation

²P

K_h

261

NeH

neon hydrogen

²Σ

C_∞v

262

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

263

ArH⁺

Argon hydride cation

¹Σ

C_∞v

264

KrH⁺

Protonated Krypton

¹Σ

C_∞v

265

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

266

Li₂

Lithium diatomic

¹Σ_g

D_∞v

267

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

268

NaLi

lithium sodium

¹Σ

C_∞v

269

NaLi^-

lithium sodium anion

²Σ

C_∞v

270

NaLi⁺

lithium sodium cation

²Σ

C_∞v

271

LiK

Lithium Potassium

¹Σ

C_∞v

272

Na₂

Sodium diatomic

¹Σ_g

D_∞h

273

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

274

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

275

NaK

Sodium Potassium

¹Σ

C_∞v

276

NaK⁺

Sodium Potassium diatomic cation

277

K₂

Potassium diatomic

¹Σ_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

NaAl

Sodium aluminum

¹Σ

C_∞v

293

BeB

Beryllium monoboride

²Π

C_∞v

294

B₂

Boron diatomic

³Σ_g

D_∞h

295

B₂

Boron diatomic

¹Σ_g

D_∞h

296

B₂

Boron diatomic

⁵Σ_u

D_∞h

297

B₂⁺

Boron diatomic cation

²Π

D_∞h

298

BAl

Boron Aluminum

³Σ

C_∞v

299

Al₂

Aluminum diatomic

³Σ_g

D_∞h

300

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

301

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

302

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

303

BGa

Boron Gallium

³Σ

C_∞v

304

AlGa

Aluminum Gallium

³Σ

C_∞v

305

AlGa

Aluminum Gallium

¹Σ

C_∞v

306

Ga₂

Gallium diatomic

³P_iu

307

LiBH₄

Lithium borohydride

¹A₁

C_3v

308

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

309

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

310

B₂H₆

Diborane

¹A_g

D_2h

311

Al₂H₆

dialane

¹A_G

D_2h

312

Ga₂H₆

digallane

¹A_G

D_2h

313

LiC

Lithium Carbide

⁴Σ

C_∞v

314

BeC

Beryllium Carbide

³Σ^-

C_∞v

315

BeC

Beryllium Carbide

316

boron monocarbide

⁴Σ^-

C_∞v

317

BC^-

boron monocarbide anion

³Π_u

C_∞v

318

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

319

BC⁺

boron monocarbide cation

³Σ

C_∞v

320

BC⁺

boron monocarbide cation

¹Σ

C_∞v

321

AlC

Aluminum carbide

⁴Σ

C_∞v

322

BSi

Boron silicide

⁴Σ

C_∞v

323

BSi

Boron silicide

²Σ

C_∞v

324

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

325

C₂

Carbon diatomic

³Π_u

D_∞h

326

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

327

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

328

SiC

silicon monocarbide

³Σ

C_∞v

329

SiC

silicon monocarbide

¹Σ

C_∞v

330

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

331

SiC⁺

silicon monocarbide cation

²Π

C_∞v

332

Si₂

Silicon diatomic

³Σ_g

D_∞h

333

Si₂

Silicon diatomic

¹Σ_g

D_∞h

334

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

335

Si₂⁺

silcon diatomic cation

²Π

D_∞h

336

GeC

Germanium monocarbide

¹Σ

C_∞v

337

GeC

Germanium monocarbide

338

Ge₂

Germanium diatomic

³Σ_g

D_∞h

339

C₂H

Ethynyl radical

²Σ

C_∞v

340

C₂H^-

Ethynyl anion

¹Σ

C_∞v

341

C₂H⁺

Ethynyl cation

³Π

C_∞v

342

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

343

ZnCH₂

Zinc methylene

³B₁

C_2v

344

ZnCH₂

Zinc methylene

¹A^'

C_s

345

CCH₂

vinylidene

¹A₁

C_2v

346

CCH₂

vinylidene

³B₂

C_2v

347

CH₃Li

methyl lithium

¹A₁

C_3v

348

ZnCH₃

Zinc monomethyl

²A₁

C_3v

349

CH₂BH

methyleneborane

¹A₁

C_2v

350

C₂H₃

vinyl

²A^'

C_s

351

C₂H₃^-

vinyl anion

¹A^'

C_s

352

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

353

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

354

CH₃CH

methylmethylene

³A^"

C_s

355

CH₂SiH₂

silaethylene

¹A₁

C_2v

356

CH₃BH₂

methylborane

¹A^'

C_s

357

C₂H₅

Ethyl radical

²A^'

C_s

358

C₂H₅^-

Ethyl anion

¹A^'

C_s

359

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

360

CH₃SiH₃

methyl silane

¹A₁

C₃

361

Si₂H₆

disilane

¹E_u

D_3d

362

GeH₃CH₃

methyl germane

¹A₁

C_3v

363

C₂H₇⁺

Ethane, protonated

¹A

C₂

364

LiN

Lithium Nitride

³Σ

C_∞v

365

LiN

Lithium Nitride

¹Σ

C_∞v

366

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

367

BeN

Beryllium mononitride

⁴Σ

C_∞v

368

BeN

Beryllium mononitride

²Π

C_∞v

369

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

370

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

371

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

372

AlN^-

aluminum mononitride anion

²Σ

C_∞v

373

AlN⁺

aluminum mononitride cation

²Π

C_∞v

374

Boron monophosphide

³Π

C_∞v

375

Boron monophosphide

¹Σ

C_∞v

376

AlP

Aluminum monophosphide

³Σ

C_∞v

377

AlP

Aluminum monophosphide

³Π

C_∞v

378

AlP

Aluminum monophosphide

¹Σ

C_∞v

379

GaN

Gallium mononitride

³Π

C_∞v

380

GaN

Gallium mononitride

¹Σ

C_∞v

381

GaP

Gallium monophosphide

³Σ

C_∞v

382

GaP

Gallium monophosphide

¹Σ

C_∞v

383

GaAs

Gallium arsenide

¹Σ

384

boron nitride

³Π

C_∞v

385

boron nitride

¹Σ

C_∞v

386

AlN

Aluminum nitride

³Π_i

C_∞v

387

AlN

Aluminum nitride

¹Σ

C_∞v

388

Cyano radical

²Σ

C_∞v

389

CN^-

cyanide anion

¹Σ

C_∞v

390

CN⁺

Cyano cation

¹Σ

C_∞v

391

Carbon monophosphide

²Σ

C_∞v

392

CP^-

carbon monophosphide anion

¹Σ

C_∞v

393

CP⁺

carbon monophosphide cation

³Σ

C_∞v

394

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

395

SiN

Silicon nitride

²Σ

C_∞v

396

SiN^-

silicon mononitride anion

¹Σ

C_∞v

397

SiN⁺

silicon mononitride cation

³Π

C_∞v

398

SiP

Silicon monophosphide

²Π

C_∞v

399

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

400

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

401

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

402

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

403

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

404

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

405

Phosphorus mononitride

¹Σ

C_∞v

406

PN^-

phosphorus nitride anion

²Π

C_∞v

407

PN⁺

phosphorus nitride cation

²Π

C_∞v

408

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

409

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

410

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

411

AsN

Arsenic mononitride

¹Σ

C_∞v

412

AsP

Arsenic monophosphide

¹Σ

C_∞v

413

As₂

Arsenic diatomic

¹Σ_g

D_∞h

414

HNB

hydrogen nitrogen boron

²Σ

C_∞v

415

HNC

hydrogen isocyanide

¹Σ

C_∞v

416

HCN

Hydrogen cyanide

¹Σ

C_∞v

417

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

418

HCP

Phosphaethyne

¹Σ

C_∞v

419

NNH

Dinitrogen monohydride

²A^'

C_s

420

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

421

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

422

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

423

HBNH

Boranimine

¹Σ

C_∞v

424

CNH₂

Aminomethylidyne radical

²B₂

C_2v

425

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

426

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

427

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

428

HCNH

methyleneazane

²A^'

CS cis

429

HCNH

methyleneazane

²A^'

CS trans

430

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

431

N₂H₂

(E)-diazene

¹A_g

C_2h

432

N₂H₂

(Z)-Diazene

¹A₁

C_2v

433

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

434

CH₂NH

Methanimine

¹A^'

C_s

435

CH₂PH

Phosphaethene

¹A^'

C_s

436

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

437

P₂H₄

Diphosphine

¹A

C₂

438

CH₃PH₂

Methyl phosphine

¹A^'

C_s

439

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

440

BH₃NH₃

borane ammonia

¹A₁

C_3v

441

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

442

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

443

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

444

LiO

lithium oxide

²Σ

C_∞v

445

LiO^-

lithium oxide anion

¹Σ

C_∞v

446

LiO^-

lithium oxide anion

³Σ

C_∞v

447

LiO⁺

lithium oxide cation

³Σ

C_∞v

448

LiO⁺

lithium oxide cation

¹Σ

C_∞v

449

LiS

Lithium monosulfide

²Π

C_∞v

450

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

451

NaO

sodium monoxide

²Σ

C_∞v

452

NaO^-

sodium oxide anion

¹Σ

C_∞v

453

NaO⁺

sodium oxide cation

³Σ

C_∞v

454

Potassium monoxide

²Σ

C_∞v

455

KO⁺

Potassium monoxide cation

³Σ

C_∞v

456

NaS

Sodium sulfide

²Π

C_∞v

457

CuO

Copper Monoxide

²Π

C_∞v

458

BeO

beryllium oxide

¹Σ

C_∞v

459

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

460

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

461

BeS

beryllium sulfide

¹Σ

C_∞v

462

MgO

magnesium oxide

¹Σ⁺

C_∞v

463

MgO^-

magnesium oxide anion

²Σ

C_∞v

464

MgO⁺

magnesium oxide cation

²Π

C_∞v

465

CaO

Calcium monoxide

¹Σ

C_∞v

466

MgS

magnesium sulfide

¹Σ

C_∞v

467

MgS^-

magnesium sulfide anion

²Σ

C_∞v

468

MgS⁺

magnesium sulfide cation

²Π

C_∞v

469

CaS

Calcium sulfide

¹Σ

C_∞v

470

ZnO

zinc monoxide

¹Σ

C_∞v

471

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

472

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

473

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

474

boron monoxide

²Σ

C_∞v

475

BO^-

boron monoxide anion

¹Σ

C_∞v

476

AlO

Aluminum monoxide

²Σ

C_∞v

477

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

478

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

479

boron sulfide

²Σ

C_∞v

480

BS^-

boron monosulfide anion

¹Σ

C_∞v

481

BS⁺

boron monosulfide cation

¹Σ

C_∞v

482

AlS

Aluminum sulfide

²Σ

C_∞v

483

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

484

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

485

ScO

Scandium monoxide

²Σ

C_∞v

486

GaO

Gallium monoxide

²Σ

C_∞v

487

Carbon monoxide

¹Σ

C_∞v

488

Carbon monoxide

³Π

C_∞v

489

CO^-

carbon monoxide anion

²Π

C_∞v

490

CO⁺

carbon monoxide cation

²Σ

C_∞v

491

carbon monosulfide

¹Σ

C_∞v

492

CS^-

carbon monosulfide anion

²Π

C_∞v

493

CS⁺

carbon monosulfide cation

²Σ

C_∞v

494

SiO

Silicon monoxide

¹Σ

C_∞v

495

SiO^-

silicon monoxide anion

²Π

C_∞v

496

SiO⁺

silicon monoxide cation

²Σ

C_∞v

497

SiS

silicon monosulfide

¹Σ

C_∞v

498

SiS^-

silicon monosulfide anion

²Π

C_∞v

499

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

500

TiO

Titanium monoxide

³Δ

C_∞v

501

CSe

Carbon monoselenide

¹Σ

C_∞v

502

CSe^-

Carbon monoselenide anion

²Π

C_∞v

503

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

504

GeO

Germanium monoxide

¹Σ

C_∞v

505

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

506

GeS

Germanium monosulfide

¹Σ

C_∞v

507

Nitric oxide

²Π

C_∞v

508

NO^-

nitric oxide anion

³Σ

C_∞v

509

NO^-

nitric oxide anion

¹Δ

C_∞v

510

NO⁺

nitric oxide cation

¹Σ

C_∞v

511

Mononitrogen monosulfide

²Π

C_∞v

512

NS^-

nitrogen sulfide anion

³Σ

C_∞v

513

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

514

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

515

Phosphorus monoxide

²Π

C_∞v

516

PO^-

phosphorus monoxide anion

³Σ

C_∞v

517

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

518

phosphorus sulfide

²Σ

C_∞v

519

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

520

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

521

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

522

Vanadium monoxide

⁴Σ^-

523

AsO

Arsenic monoxide

²Π

C_∞v

524

NSe

Nitrogen monoselenide

²Π

C_∞v

525

AsS

Arsenic monosulfide

²Π

C_∞v

526

PSe

Phosphorus monoselenide

²Π

C_∞v

527

AsSe

Arsenic monoselenide

²Π

C_∞v

528

O₂

Oxygen diatomic

³Σ_g

D_∞h

529

O₂

Oxygen diatomic

¹Δ_g

D_∞h

530

O₂^-

oxygen diatomic anion

²Π

D_∞h

531

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

532

Sulfur monoxide

³Σ

C_∞v

533

Sulfur monoxide

¹Σ

C_∞v

534

SO^-

sulfur monoxide anion

²Π

C_∞v

535

SO⁺

sulfur monoxide cation

²Π

C_∞v

536

S₂

Sulfur diatomic

³Σ_g

D_∞h

537

S₂

Sulfur diatomic

¹Σ

D_∞h

538

S₂^-

sulfur diatomic anion

²Π

D_∞h

539

S₂⁺

sulfur diatomic cation

²Π

D_∞h

540

SeO

Selenium monoxide

³Σ

C_∞v

541

SeO

Selenium monoxide

¹?

C_∞v

542

SeO^-

selenium monoxide anion

²Π

C_∞v

543

SeO⁺

selenium monoxide cation

²Π

C_∞v

544

SeS

Selenium monosulfide

³Σ

C_∞v

545

SeS^-

selenium monosulfide anion

²Π

C_∞v

546

SeS⁺

selenium monosulfide cation

²Π

C_∞v

547

Se₂

Selenium diatomic

³Σ_g

D_∞h

548

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

549

Se₂^-

selenium diatomic anion

²Π

D_∞h

550

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

551

LiOH

lithium hydroxide

¹Σ

C_∞v

552

NaOH

sodium hydroxide

¹Σ

C_∞v

553

KOH

Potassium hydroxide

¹Σ

C_∞v

554

BeOH

beryllium monohydroxide

²A^'

C_s

555

BeOH

beryllium monohydroxide

²Σ

C_∞v

556

MgOH

magnesium hydroxide

²A^'

C_s

557

HBO

Boron hydride oxide

¹Σ

C_∞v

558

HBS

hydrogen boron sulfide

¹Σ

C_∞v

559

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

560

HCO

Formyl radical

²A^'

C_s

561

HCO^-

formyl anion

¹A^'

C_s

562

HCO⁺

Formyl cation

¹Σ

C_∞v

563

HCS

Thioformyl radical

²A^'

C_s

564

HCS^-

Thioformyl anion

¹A^'

C_s

565

HCS⁺

Thioformyl cation

¹Σ

C_∞v

566

HNO

Nitrosyl hydride

¹A^'

C_s

567

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

568

NOH

Hydroxyimidogen

³A^"

C_s

569

NOH⁺

O-protonated nitric oxide

²A^'

C_s

570

HNS

Sulfur imide

¹A^'

C_s

571

HNS^-

Sulfur imide anion

²A

C_s

572

HO₂

Hydroperoxy radical

²A^"

C_s

573

HO₂^-

Hydroperoxy anion

¹A^'

C_s

574

HO₂⁺

Hydroperoxy cation

³A^"

C_s

575

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

576

HS₂

Thiosulfeno radical

²A^"

C_s

577

H₂CO^-

formaldehyde anion

²A^'

C_s

578

H₂CO^-

formaldehyde anion

579

HOCH

hydroxycarbene

¹A^'

CS trans

580

HOCH

hydroxycarbene

¹A^'

CS cis

581

H₂CS

Thioformaldehyde

¹A₁

C_2v

582

H₂CS^-

thioformaldehyde anion

583

H₂CS^-

thioformaldehyde anion

584

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

585

H₂NO

nitroxide

²B₁

C_2v

586

H₂NO

nitroxide

²A^'

C_s

587

H₂O₂

Hydrogen peroxide

¹A

C₂

588

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

589

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

590

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

591

H₂S₂

Disulfane

¹A

C₂

592

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

593

CH₂OH

Hydroxymethyl radical

²A

C₁

594

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

595

CH₃O

Methoxy radical

²A^'

C₁

596

CH₃O^-

methoxy anion

¹A₁

C_3v

597

CH₃O⁺

Methoxy cation

³A₁

C_3v

598

CH₃S

thiomethoxy

²A^'

C_3v

599

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

600

NH₂OH

hydroxylamine

¹A^'

C_s

601

NH₃O

Ammonia Oxide

¹A₁

C_3v

602

H₂POH

Phosphinous acid

¹A₁^'

CS trans

603

H₂POH

Phosphinous acid

¹A₁^'

CS cis

604

H₃PO

Phosphine oxide

¹A₁

C_3v

605

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

606

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

607

H₂OH₂O

water dimer

¹A^'

C_s

608

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

609

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

610

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

611

LiF

lithium fluoride

¹Σ

C_∞v

612

LiCl

lithium chloride

¹Σ

C_∞v

613

LiCl^-

lithium chloride anion

²Σ

C_∞v

614

LiCl⁺

lithium chloride cation

²Π

C_∞v

615

NaF

sodium fluoride

¹Σ

C_∞v

616

NaF^-

sodium fluoride anion

²Σ

C_∞v

617

NaF⁺

sodium fluoride cation

²Σ

C_∞v

618

Potassium Fluoride

¹Σ

C_∞v

619

NaCl

Sodium Chloride

¹Σ

C_∞v

620

NaCl^-

sodium chloride anion

²Σ

C_∞v

621

NaCl⁺

sodium chloride cation

²Π

C_∞v

622

KCl

Potassium Chloride

¹Σ

C_∞v

623

CuF

Copper monofluoride

¹Σ

C_∞v

624

LiBr

Lithium Bromide

¹Σ

C_∞v

625

LiBr^-

lithium bromide anion

²Σ

C_∞v

626

LiBr⁺

lithium bromide cation

²Π

C_∞v

627

CuCl

Copper monochloride

¹Σ

C_∞v

628

NaBr

Sodium Bromide

¹Σ

C_∞v

629

NaBr^-

sodium bromide anion

²Σ

C_∞v

630

NaBr⁺

sodium bromide cation

²Π

C_∞v

631

KBr

Potassium Bromide

¹Σ

C_∞v

632

LiF^-

lithium fluoride anion

²Σ

C_∞v

633

LiF⁺

lithium fluoride cation

²Π

C_∞v

634

BeF

Beryllium monofluoride

²Σ

C_∞v

635

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

636

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

637

BeCl

beryllium monochloride

²Σ

C_∞v

638

MgF

Magnesium monofluoride

²Σ

C_∞v

639

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

640

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

641

CaF

Calcium monofluoride

²Σ

C_∞v

642

MgCl

magnesium monochloride

²Σ

C_∞v

643

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

644

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

645

CaCl

calcium monochloride

²Σ

C_∞v

646

TiCl

Titanium Monochloride

⁴Σ

C_∞v

647

ZnF

Zinc monofluoride

²Σ

C_∞v

648

ZnCl

Zinc monochloride

²Σ

C_∞v

649

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

650

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

651

Boron monofluoride

¹Σ

C_∞v

652

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

653

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

654

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

655

BCl

boron monochloride

¹Σ

C_∞v

656

BCl^-

boron monochloride anion

²Π

C_∞v

657

BCl⁺

boron monochloride cation

²Σ

C_∞v

658

AlCl

Aluminum monochloride

¹Σ

C_∞v

659

AlCl^-

aluminum monochloride anion

²Π

C_∞v

660

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

661

ScF

Scandium monofluoride

¹Σ

C_∞v

662

BBr

Boron monobromide

¹Σ

C_∞v

663

GaF

Gallium monofluoride

¹Σ

C_∞v

664

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

665

GaCl

Gallium monochloride

¹Σ_G

C_∞v

666

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

667

Fluoromethylidyne

²Π

C_∞v

668

CF^-

carbon monofluoride anion

³Σ

C_∞v

669

CF^-

carbon monofluoride anion

¹Σ

C_∞v

670

CCl

carbon monochloride

²Π

C_∞v

671

CCl^-

carbon monochloride anion

³Σ

C_∞v

672

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

673

SiF

silicon monofluoride

²Π

C_∞v

674

SiF^-

silicon monofluoride anion

³Σ

C_∞v

675

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

676

SiCl

Clorosilylidyne

²Π

C_∞v

677

SiCl^-

silicon monochloride anion

³Σ

C_∞v

678

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

679

CBr

Carbon monobromide

²Π

C_∞v

680

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

681

GeCl

Germanium monochloride

²Π

C_∞v

682

SiBr

Silicon monobromide

²Π

C_∞v

683

nitrogen fluoride

³Σ

C_∞v

684

nitrogen fluoride

¹Σ

C_∞v

685

NCl

nitrogen monochloride

³Σ

C_∞v

686

NCl

nitrogen monochloride

¹Σ

C_∞v

687

NCl^-

nitrogen monochloride anion

²Π

C_∞v

688

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

689

phosphorus monofluoride

³Σ

C_∞v

690

phosphorus monofluoride

¹Δ

C_∞v

691

PF^-

phosphorus monofluoride anion

²Π

C_∞v

692

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

693

PCl

phosphorus chloride

³Σ

C_∞v

694

PCl

phosphorus chloride

¹Σ

C_∞v

695

PCl^-

phosphorus monochloride anion

²Π

C_∞v

696

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

697

AsF

Arsenic monofluoride

³Σ

C_∞v

698

AsF

Arsenic monofluoride

¹Δ

C_∞v

699

NBr

nitrogen monobromide

³Σ^-

C_∞v

700

AsCl

Arsenic monochloride

³Σ

C_∞v

701

Oxygen monofluoride

²Π

C_∞v

702

ClO

Monochlorine monoxide

²Π

C_∞v

703

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

704

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

705

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

706

Monosulfur monofluoride

²Π

C_∞v

707

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

708

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

709

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

710

SCl

sulfur monochloride

²Π

C_∞v

711

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

712

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

713

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

714

BrO

Bromine monoxide

²Π

C_∞v

715

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

716

SeF

Selenium monofluoride

²Π

C_∞v

717

SeCl

Selenium monochloride

²Π

C_∞v

718

BrCl

Bromine monochloride

¹Σ

C_∞v

719

F₂

Fluorine diatomic

¹Σ_g

D_∞h

720

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

721

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

722

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

723

ClF^-

clorine monofluoride anion

²Σ

C_∞v

724

ClF⁺

clorine monofluoride cation

²Π

C_∞v

725

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

726

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

727

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

728

BrF

Bromine monofluoride

¹Σ

C_∞v

729

BrF^-

bromine fluoride anion

²Σ

C_∞v

730

BrF⁺

bromine fluoride cation

²Π

C_∞v

731

BrCl^-

bromine chloride anion

²Σ

C_∞v

732

BrCl⁺

bromine chloride cation

²Π

C_∞v

733

Br₂

Bromine diatomic

¹Σ_g

D_∞h

734

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

735

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

736

HCF

Fluoromethylene

¹A^'

C_s

737

HCCl

Chloromethylene

¹A^'

C_s

738

HCCl

Chloromethylene

³A^"

C_s

739

CHBr

bromomethylene

¹A^'

C_s

740

CHBr

bromomethylene

³A^"

C_s

741

HOF

Hypofluorous acid

¹A^'

C_s

742

DOCl

Hypochlorous acid-d

¹A^'

C_s

743

HOCl

hypochlorous acid

¹A^'

C_s

744

HOBr

Hypobromous acid

¹A^'

C_s

745

HOBr⁺

Hypobromous acid cation

²A^"

C_s

746

F₂H⁺

Fluorine, protonated

¹A^'

C_s

747

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

748

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

749

CH₂Br

bromomethyl radical

²A^'

C_s

750

CH₂F

fluoromethyl radical

²A

C_s

751

CH₂Cl

chloromethyl radical

²A^'

C_s

752

CH₂Cl

chloromethyl radical

²B₁

C_2v

753

NH₂F

monofluoroamine

¹A^'

C_s

754

CD₃F

methylfluoride-d3

¹A₁

C_3v

755

CH₃F

Methyl fluoride

¹A₁

C_3v

756

CD₃Cl

methyl chloride d3

¹A₁

C_3v

757

SiH₃F

monofluorosilane

¹A₁

C_3v

758

SiH₃Cl

chlorosilane

¹A₁

C₁

759

SiH₃Br

bromosilane

¹A₁

C_3v

760

Ne₂

Neon diatomic

¹Σ_g

D_∞h

761

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

762

Ar₂

Argon diatomic

¹S_g

D_∞h

763

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

764

Li₃

Lithium trimer

²B₂

C_2v

765

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

766

C₃

carbon trimer

¹Σ_g

D_∞h

767

C₃

carbon trimer

¹A₁

C_2v

768

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

769

C₃H₃

cyclopropenyl radical

²A^'

C_s

770

C₃H₃

Propargyl radical

²B₁

C_s

771

C₃H₃^-

Propargyl anion

¹A^'

C_s

772

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

773

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

774

CH₂CCH₂

allene

¹A₁

D_2d

775

C₃H₅

Allyl radical

²A₂

C_2v

776

C₃H₅

Allyl radical

²A^"

C_s

777

C₃H₅⁺

Allyl cation

¹A₁

C_2v

778

CH₃CHCH

1-propenyl radical

²A^'

C_s

779

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

780

C₃H₇

n-Propyl radical

²A^"

C₁

781

C₃H₇⁺

cyclopropane, protonated

782

CH₃CHCH₃

Isopropyl radical

²A

C₂

783

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

784

C₃H₈

Propane

¹A₁

C_2v

785

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

786

LiCN

lithium cyanide

¹Σ

C*V LiCN

787

LiCN

lithium cyanide

¹A^'

C_s

788

LiCN

lithium cyanide

¹Σ

C*V LiNC

789

KCN

Potassium cyanide

¹A^'

C_s

790

ZnCN

Zinc monocyanide

²Σ

C_∞v

791

ZnNC

Zinc isocyanide

²Σ

C_∞v

792

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

793

NCN

Cyanoimidogen

³Σ_g

D_∞h

794

NCN

Cyanoimidogen

¹Σ_g

D_∞h

795

N₃

azide radical

²Π_g

D_∞h

796

N₃⁺

azide cation

³Σ_g

D_∞h

797

N₃⁺

azide cation

³Σ

C_∞v

798

HCCN

cyanomethylene

³A^"

C_s

799

HCCN

cyanomethylene

³Σ

C_∞v

800

HCCN

cyanomethylene

801

HN₃

hydrogen azide

¹A^'

C_s

802

HNCNH

diiminomethane

¹A

C₂

803

NH₂CN

cyanamide

¹A^'

C_s

804

NH₂CN

cyanamide

¹A₁

C_2v

805

CH₃NC

methyl isocyanide

¹A₁

C_3v

806

H₂CCNH

Ethenimine

807

H₂CNCH

methyleneaminomethylene

808

HCCNH₂

Ethynamine

809

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

810

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

811

CH₂CHNH

vinylazine

²A^"

CS cis

812

CH₂CHNH

vinylazine

²A^"

CS trans

813

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

814

CH₂CHNH₂

aminoethene

¹A

C₁

815

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

816

CH₃CHNH

ethanimine

¹A^'

CS NH up

817

CH₃CHNH

ethanimine

¹A^'

CS NH down

818

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

819

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

820

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

821

CH₃CH₂NH₂

Ethylamine

822

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

823

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

824

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

825

Li₂O

dilithium oxide

¹Σ_g

D_∞h

826

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

827

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

828

Li₂S

dilithium sulfide

¹A₁

C_2v

829

Na₂O

disodium monoxide

¹Σ_g

Linear

830

Na₂O

disodium monoxide

¹A₁

C_2v

831

CCO

Dicarbon monoxide

³Σ

C_∞v

832

CCO

Dicarbon monoxide

¹Π

C_∞v

833

CNO^-

fulminate

¹Σ

C_∞v

834

NCO

isocyanato radical

²Π

C_∞v

835

NCO^-

cyanate

¹Σ

C_∞v

836

SCN

thiocyanato radical

²Π

C_∞v

837

SCN^-

thiocyanide anion

¹Σ

C_∞v

838

BO₂

Boron dioxide

²A^'

D_∞h

839

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

840

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

841

N₂O

Nitrous oxide

¹Σ

C_∞v

842

N₂O^-

Nitrous oxide anion

²A^'

C_s

843

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

844

NNS

Nitrogen sulfide

¹Σ

C_∞v

845

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

846

OCS

Carbonyl sulfide

¹Σ

C_∞v

847

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

848

SiO₂

silicon dioxide

¹Σ_g

D_∞h

849

TiO₂

Titanium dioxide

¹A₁

C_2v

850

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

851

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

852

OCSe

Carbonyl selenide

¹Σ

C_∞v

853

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

854

CSe₂

Carbon diselenide

¹A₁

D_∞h

855

NO₂

Nitrogen dioxide

²A₁

C_2v

856

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

857

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

858

PO₂

Phosphorus dioxide

²A₁

C_2v

859

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

860

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

861

AsO₂

Aresenic dioxide

²A₁

C_2v

862

O₃

Ozone

¹A₁

C_s

863

O₃^-

Ozone anion

²B₁

C_2v

864

O₃⁺

Ozone cation

²A₁

C_2v

865

SO₂

Sulfur dioxide

¹A₁

C_2v

866

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

867

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

868

SSO

Disulfur monoxide

¹A^'

C_s

869

S₃

Sulfur trimer

¹A₁

C_2v

870

S₃^-

Sulfur trimer anion

²B₁

C_2v

871

S₃⁺

Sulfur trimer cation

²B₂

C_2v

872

SeO₂

Selenium dioxide

¹A₁

C_2v

873

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

874

HCCO

ketenyl radical

²A^"

C_s

875

HCNO

fulminic acid

¹Σ

C_∞v

876

HCNO

fulminic acid

¹A^'

C_s

877

HOCN

cyanic acid

¹A^'

C_s

878

HCO₂^-

formate anion

¹A₁

C_2v

879

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

880

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

881

HCOO

formate neutral radical

²A^'

C_s

882

HOCO

Hydrocarboxyl radical

¹A^'

cis

883

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

884

HNO₂

Nitrous acid

¹A^'

C_s

885

HNO₂⁺

nitrous acid cation

²A^'

C_s

886

O₃H⁺

protonated ozone

¹A^'

C_s

887

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

888

CH₂CO

Ketene

¹A₁

C_2v

889

CH₂CO⁺

Ketene cation

²B₁

C_2v

890

HCCOH

ethynol

¹A^'

C_s

891

Be(OH)₂

Beryllium hydroxide

892

Be(OH)₂

Beryllium hydroxide

893

Be(OH)₂

Beryllium hydroxide

894

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

895

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

896

NH₂NO

Nitrosamide

¹A

C₁

897

H₂COO

Dioxymethyl radical

²A^'

C_s

898

H₂COO⁺

dioxymethyl cation

²A^'

C_s

899

HCOOH

Formic acid

¹A^'

C_s

900

HCOOH

Formic acid

901

H₂O₃

Hydrogen trioxide

¹A

C₂

902

HSSSH

trisulfane

¹A

C₂

903

HSSSH

trisulfane

¹A^'

C_s

904

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

905

BH₃CO

Borane carbonyl

¹A₁

C_3v

906

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

907

CH₂CHO

Vinyloxy radical

²A^"

C_s

908

CH₂COH⁺

ketene, protonated

909

CH₃CO

Acetyl radical

²A^'

C_s

910

CH₃CO⁺

acetyl cation

¹A₁

C_3v

911

CH₃NO

nitrosomethane

¹A^'

C_s

912

CNOH₃

1,2-oxaziridine

¹A

C₁

913

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

914

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

915

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

916

CH₂OOH

CH2OOH radical

²A

C₁

917

CH₃OO

methylperoxy radical

²A^"

C_s

918

CH₃OO^-

methylperoxy anion

¹A^'

C_s

919

CH₂CHOH

ethenol

¹A^'

C_s

920

C₂H₄S

Thiirane

¹A₁

C_2v

921

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

922

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

923

CH₂(OH)₂

methanediol

¹A

C₂

924

CH₃OOH

Methyl peroxide

¹A

C₁

925

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

926

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

927

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

928

CH₃CH₂O

Ethoxy radical

²A^'

C_s

929

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

930

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

931

CH₃OCH₂

methoxymethyl radical

²A

C₁

932

CH₃CH₂SH

ethanethiol

¹A

C₁

933

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

934

CuF₂

Copper difluoride

²Π_g

D_∞h

935

CuF₂

Copper difluoride

936

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

937

CNF

iso cyanogen fluoride

¹Σ

C_∞v

938

FCN

Cyanogen fluoride

¹Σ

C_∞v

939

ClCN

chlorocyanogen

¹Σ

C_∞v

940

BrCN

Cyanogen bromide

¹Σ

C_∞v

941

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

942

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

943

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

944

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

945

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

946

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

947

CaF₂

Calcium difluoride

¹Σ_g

C_2v

948

FCO

Carbonyl fluoride

²A^'

C_s

949

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

950

ClCO

carbonyl monochloride

²A^'

C_s

951

BF₂

Boron difluoride radical

²A₁

C_2v

952

FNO

Nitrosyl fluoride

¹A^'

C_s

953

ClNO

Nitrosyl chloride

¹A^'

C_s

954

FNS

Thionitrosyl fluoride

¹A^'

C_s

955

FSN

Thiazyl fluoride

¹A^'

C_s

956

BrNO

Nitrosyl bromide

¹A^'

C_s

957

CF₂

Difluoromethylene

¹A₁

D_∞h

958

CF₂

Difluoromethylene

³B₁

C_2v

959

CF₂^-

Difluoromethylene anion

²B₁

C_2v

960

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

961

CFCl

chlorofluoromethylene

¹A^'

C_s

962

SiF₂

Silicon difluoride

¹A₁

C_2v

963

SiF₂

Silicon difluoride

³B₁

C_2v

964

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

965

CCl₂

dichloromethylene

¹A₁

C_2v

966

CCl₂^-

dichloromethylene anion

²B₁

C_2v

967

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

968

SiCl₂

Dichlorosilylene

¹A₁

C_2v

969

GeF₂

Germanium difluoride

¹A₁

C_2v

970

GeCl₂

Germanium dichloride

¹A₁

C_2v

971

CBr₂

dibromomethylene

¹A₁

C_2v

972

CBr₂

dibromomethylene

³B₁

C_2v

973

ClOO

chloroperoxy radical

²A^"

C_s

974

ClOO⁺

chloroperoxy cation

¹A^'

C_s

975

OClO

Chlorine dioxide

²B₁

D_∞h

976

OClO^-

Chlorine dioxide anion

¹A^'

C_s

977

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

978

ClSO

Sulfur chloride oxide

²A^"

C_s

979

ClS₂

Sulfur chloride

²A^"

C_s

980

OBrO

Bromine dioxide radical

²B₁

C_2v

981

NF₂

Difluoroamino radical

²B₁

C_2v

982

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

983

FClO

chlorosyl fluoride

¹A^'

C_s

984

F₂O

Difluorine monoxide

¹A₁

C_2v

985

ClOF

Chlorine hypofluorite

¹A^'

C_s

986

SF₂

sulfur difluoride

¹A₁

C_2v

987

SF₂^-

sulfur difluoride anion

²A^'

C_s

988

SF₂^-

sulfur difluoride anion

²Π

D_∞h

989

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

990

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

991

SCl₂

Sulfur dichloride

¹A₁

C_2v

992

BrOCl

Bromine hypochlorite

¹A^'

C_s

993

BrOBr

Bromine oxide

¹A₁

C_2v

994

F₃^-

trifluoride anion

¹Σ_g

D_∞h

995

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

996

HCCF

Fluoroacetylene

¹Σ

C_∞v

997

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

998

HCCCl

Chloroacetylene

¹Σ

C_∞v

999

HCCBr

bromoacetylene

¹Σ

C_∞v

1000

HFCO

formyl fluoride

¹A^'

C_s

1001

HFCO⁺

formyl fluoride cation

²A^'

C_s

1002

COHCl

Formyl chloride

¹A^'

C_s

1003

COHBr

Formyl bromide

¹A^'

C_s

1004

BHF₂

Difluoroborane

¹A₁

C_2v

1005

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1006

CHCl₂

dichloromethyl radical

²B₁

C_2v

1007

CHCl₂

dichloromethyl radical

²A^'

C_s

1008

CHF₂

difluoromethyl radical

²A

C_s

1009

HOClO

Chlorous acid

¹A

C₁

1010

HOClO

Chlorous acid

¹A^'

C_s

1011

CH₂FCl

fluorochloromethane

¹A^'

C_s

1012

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1013

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1014

C₂H₃Br

vinyl bromide

¹A^'

C_s

1015

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1016

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1017

CHClCH₃

1-chloroethyl radical

²A

C₁

1018

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1019

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1020

C₄

Carbon tetramer

³Σ_g

D_∞h

1021

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1022

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1023

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1024

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1025

C₄H₄

cyclobutadiene

¹A_g

D_2h

1026

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1027

C₄H₆

1-Methylcyclopropene

¹A

C₁

1028

C₄H₆

Cyclobutene

¹A₁

C_2v

1029

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1030

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1031

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1032

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1033

C₄H₈

methylcyclopropane

¹A^'

C_s

1034

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1035

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1036

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1037

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1038

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1039

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1040

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1041

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1042

Li₃N

trilithium nitride

¹A^'

D_3h

1043

Li₃N

trilithium nitride

¹A₁

C_3v

1044

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1045

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1046

P₄

Phosphorus tetramer

¹A₁

T_d

1047

As₄

Arsenic tetramer

¹A₁

T_d

1048

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1049

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1050

CH₃N₃

methyl azide

¹A^'

C_s

1051

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1052

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1053

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1054

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1055

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1056

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1057

CH₆N₃⁺

guanidinium

¹A₁

D₃

1058

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1059

CH₇N₃

triaminomethane

1060

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1061

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1062

(CH₃)₃NH⁺

protonated trimethyl amine

1063

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1064

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1065

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1066

ONNO

NO dimer

¹A_g

trans C2H

1067

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1068

CO₃^--

carbonate

¹A₁^'

D_3h

1069

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1070

NO₃^-

nitrate anion

¹A₁^'

D_3h

1071

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1072

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1073

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1074

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1075

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1076

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1077

SeO₃

selenium trioxide

¹A₁^'

D_3h

1078

HNO₃

Nitric acid

¹A^'

C_s

1079

HSO₃

Hydroxysulfonyl radical

²A

C₁

1080

NH₂NO₂

nitramide

¹A^'

C_s

1081

H₂CO₃

Carbonic acid

¹A₁

C_2v

1082

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1083

H₂SO₃

Sulfurous acid

¹A^'

C_s

1084

CH₃ONO

Methyl nitrite

¹A^'

C₁

1085

NH₂COOH

Carbamic acid

¹A^'

C_s

1086

NH₂COOH

Carbamic acid

¹A

C₁

1087

H₃BO₃

Boric acid

¹A^'

C_3h

1088

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1089

C₃H₄O

allenol

¹A^'

C_s

1090

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1091

C₃H₄O

Methylketene

¹A^'

C_s

1092

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1093

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1094

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1095

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1096

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1097

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1098

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1099

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1100

C₃H₅OH

Cyclopropanol

¹A

C₁

1101

C₃H₆O

Acetone enol

¹A^'

C_s

1102

C₃H₆O

Oxetane

¹A₁

C_2v

1103

C₃H₆O

Oxetane

¹A^'

C_s

1104

C₃H₆S

Thiirane, methyl-

¹A

C₁

1105

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1106

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1107

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1108

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1109

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1110

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1111

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1112

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1113

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1114

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1115

FNO₂

Nitryl fluoride

¹A₁

C_2v

1116

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1117

ClNO₂

Nitryl chloride

¹A₁

C_2v

1118

ClONO

chlorine nitrite

¹A^'

CS cis

1119

BrONO

Bromine nitrite

¹A^'

CS trans

1120

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1121

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1122

Cl₂CS

Thiophosgene

¹A₁

C_2v

1123

COBr₂

Carbonic dibromide

¹A₁

C_2v

1124

BF₃

Borane, trifluoro-

¹A^'

D_3h

1125

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1126

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1127

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1128

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1129

BF₃⁺

boron trifluoride cation

1130

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1131

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1132

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1133

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1134

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1135

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1136

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1137

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1138

BBr₃

Boron tribromide

¹A₁^'

D_3h

1139

ClO₃^-

chlorate anion

¹A₁

C_3v

1140

CF₃

Trifluoromethyl radical

²A₁

C_3v

1141

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1142

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1143

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1144

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1145

CCl₃

Trichloromethyl radical

²A₁

C₃

1146

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1147

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1148

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1149

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1150

FOOF

Perfluoroperoxide

¹A

C₂

1151

ClO₂F

Chloryl fluoride

¹A^'

C_s

1152

F₂SO

Thionyl Fluoride

¹A^'

C_s

1153

ClOOCl

Dichlorine dioxide

¹A

C₂

1154

FSSF

Difluorodisulfane

¹A

C₂

1155

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1156

SOCl₂

thionyl chloride

¹A^'

C_s

1157

SeOCl₂

selenium oxychloride

¹A^'

C_s

1158

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1159

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1160

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1161

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1162

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1163

NCl₃

nitrogen trichloride

¹A₁

C_3v

1164

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1165

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1166

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1167

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1168

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1169

ClSSCl

Disulfur dichloride

¹A

C₂

1170

SF₃

Sulfur trifluoride

²A^'

C_s

1171

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1172

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1173

BrF₃

Bromine trifluoride

¹A₁

C_2v

1174

HClO₃

Chloric Acid

¹A^'

C_s

1175

CDCl₃

trichloromethane-d

¹A₁

C_3v

1176

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1177

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1178

CHFClBr

fluorochlorobromomethane

¹A

C₁

1179

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1180

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1181

AsF₃H⁺

Arsenic trifluoride, protonated

1182

C₂H₂F₂

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

¹A_g

C_2h

1183

C₂H₂F₂

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

¹A₁

C_2v

1184

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1185

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1186

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1187

CHBrCHBr

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

1188

CHBrCHBr

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

1189

CH₃COF

Acetyl fluoride

¹A^'

NULL

1190

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1191

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1192

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1193

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1194

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1195

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1196

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1197

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1198

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1199

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1200

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1201

B₅H₉

pentaborane9

1202

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1203

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1204

C₅H₆

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

¹A^'

C_s

1205

C₅H₆

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

¹A^'

C_s

1206

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1207

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1208

C₅H₆

Propellane

¹A₁

D_3h

1209

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1210

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1211

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1212

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1213

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1214

C₅H₈

1,4-Pentadiene

¹A

C₂

1215

C₅H₈

1-pentyne

¹A^'

C_s

1216

C₅H₈

2,3-Pentadiene

¹A

C₁

1217

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1218

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1219

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1220

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1221

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1222

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1223

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1224

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1225

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1226

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1227

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1228

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1229

C₄H₄N

pyrrolide radical

²A₂

C_2v

1230

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1231

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1232

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1233

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1234

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1235

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1236

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1237

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1238

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1239

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1240

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1241

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1242

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1243

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1244

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1245

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1246

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1247

PO₄^---

phosphate

¹A₁

T_d

1248

SO₄^--

sulfate

¹A₁

T_d

1249

HOONO₂

peroxy nitric acid

¹A

C₁

1250

HSO₄^-

bisulfate anion

¹A^'

C_s

1251

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1252

H₂SO₄

Sulfuric acid

¹A

C₁

1253

H₂SeO₄

Selenic acid

¹A

C₂

1254

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1255

H₃PO₄

Phosphoric Acid

¹A

C₃

1256

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1257

C₃H₄O₂

propanedial

¹A

C₁

1258

C₃H₄O₂

propenalol

¹A^'

C_s

1259

HOCHCCHOH

allenediol

¹A

C₂

1260

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1261

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1262

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1263

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1264

C₄H₆O

cis-2-butenal

¹A

C_s

1265

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1266

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1267

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1268

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1269

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1270

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1271

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1272

CH₂CHSCHCH₂

Divinyl sulfide

1273

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1274

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1275

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1276

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1277

C₄H₈O

Cyclobutanol

¹A^'

C₁

1278

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1279

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1280

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1281

C₄H₁₀O

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

¹A

C₁

1282

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1283

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1284

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1285

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1286

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1287

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1288

FNO₃

Fluorine nitrate

¹A^'

C_s

1289

ClONO₂

Chlorine nitrate

¹A^'

C_s

1290

BrONO₂

Bromine nitrate

¹A^'

C_s

1291

ClO₄^-

perchlorate anion

¹A₁

T_d

1292

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1293

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1294

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1295

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1296

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1297

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1298

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1299

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1300

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1301

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1302

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1303

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1304

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1305

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1306

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1307

CBr₄

Carbon tetrabromide

¹A₁

T_d

1308

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1309

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1310

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1311

HClO₄

perchloric acid

¹A

C_s

1312

HSO₃F

Fluorosulfonic acid

¹A

C₁

1313

CF₃OH

trifluoromethanol

¹A^'

C_s

1314

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1315

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1316

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1317

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1318

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1319

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1320

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1321

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1322

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1323

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1324

CH₃CClCHCH₃

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

¹A^'

C_s

1325

CH₃CClCHCH₃

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

¹A^'

C_s

1326

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1327

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1328

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1329

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1330

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1331

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1332

C₆H₄

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

¹A_g

C_s

1333

C₆H₄

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

¹A₁

C_2v

1334

C₆H₄

Benzyne

¹A₁

C_2v

1335

C₆H₅

phenyl

²A₁

C_2v

1336

C₆H₅^-

phenyl anion

¹A₁

C_2v

1337

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1338

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1339

C₆H₆

Benzvalene

¹A₁

C_2v

1340

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1341

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1342

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1343

C₆H₈

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

¹A_g

C_s

1344

C₆H₈

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

¹A^'

C_2h

1345

C₆H₈

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

¹A₁

C_2v

1346

C₆H₈

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

¹A₁

C_2v

1347

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1348

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1349

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1350

C₆H₈

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

¹A_g

D_2h

1351

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1352

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1353

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1354

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1355

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1356

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1357

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1358

C₆H₁₀

1-Hexyne

¹A^'

C_s

1359

C₆H₁₀

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

¹A_g

C_2h

1360

C₆H₁₀

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

¹A^'

C_s

1361

C₆H₁₀

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

¹A^'

C_s

1362

C₆H₁₀

2-Hexyne

¹A^'

C₁

1363

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1364

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1365

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1366

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1367

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1368

C₆H₁₂

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

¹A^'

C_s

1369

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1370

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1371

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1372

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1373

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1374

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1375

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1376

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1377

C₆H₁₂

hex-1-ene

¹A^'

C_s

1378

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1379

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1380

CH₃N₅

5-Aminotetrazole

¹A

C₁

1381

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1382

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1383

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1384

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1385

B₃N₃H₆

borazine

¹A₁^'

D_3h

1386

C₆H₆

Fulvene

¹A₁

C_2v

1387

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1388

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1389

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1390

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1391

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1392

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1393

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1394

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1395

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1396

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1397

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1398

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1399

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1400

C₂O₄^--

oxalate anion

¹A₁

D_2d

1401

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1402

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1403

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1404

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1405

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1406

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1407

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1408

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1409

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1410

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1411

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1412

C₄H₅NS

4-Methylthiazole

¹A

C₁

1413

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1414

C₅H₆O

2H-Pyran

1415

C₅H₆O

2-methylfuran

¹A^'

C_s

1416

C₅H₆O

3-Methylfuran

¹A^'

C_s

1417

C₅H₆O

Pentadienal

1418

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1419

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1420

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1421

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1422

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1423

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1424

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1425

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1426

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1427

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1428

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1429

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1430

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1431

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1432

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1433

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1434

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1435

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1436

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1437

C₄H₇NO

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

¹A^'

C₁

1438

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1439

C₃H₇ONO

Propyl nitrite

¹A

C₁

1440

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1441

C₅H₈O

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

¹A

C₁

1442

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1443

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1444

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1445

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1446

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1447

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1448

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1449

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1450

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1451

C₄H₉NO

Butanamide

¹A

C₁

1452

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1453

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1454

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1455

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1456

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1457

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1458

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1459

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1460

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1461

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1462

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1463

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1464

C₅H₁₂O

2-Pentanol

¹A

C₁

1465

C₅H₁₂O

3-Pentanol

¹A

C₁

1466

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1467

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1468

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1469

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1470

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1471

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

1472

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1473

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1474

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1475

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1476

C₅H₁₂S

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

¹A^'

C₁

1477

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1478

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1479

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1480

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1481

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1482

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1483

SF₅

Sulfur pentafluoride

²A₁

C_4v

1484

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1485

BrF₅

bromine pentafluoride

¹A₁

C_4v

1486

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1487

CHFClCHClF

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

¹A_G

C_i

1488

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1489

CHFClCHFCl

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

¹A

C₂

1490

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1491

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1492

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1493

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1494

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1495

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1496

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1497

C₄H₈Cl₂

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

¹A_g

C_i

1498

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1499

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1500

C₄H₈O₂

Butanoic acid

¹A

C₁

1501

C₆H₅CH₂

benzyl radical

²B₁

C_s

1502

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1503

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1504

C₇H₁₆

2-methylhexane

¹A

C₁

1505

C₇H₁₆

3-methylhexane

¹A

C₁

1506

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1507

C₅H₄O₂

furfural

¹A^'

OCCO cis

1508

C₅H₄O₂

furfural

¹A^'

OCCO trans

1509

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

1510

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

1511

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

1512

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

1513

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

1514

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

1515

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

1516

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

1517

C₅H₅NO

4-Pyridinol

¹A^'

C_s

1518

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

1519

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1520

C₇H₁₀

Norbornene

1521

C₆H₁₂O

Oxepane

1522

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1523

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1524

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1525

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1526

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1527

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1528

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1529

C₈H₆

Calicene

¹A₁

C_2v

1530

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1531

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1532

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1533

C₈H₁₆

cyclooctane

¹A₁

D_4d

1534

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1535

S₄N₄

Tetrasulfur tetranitride

1536

S₈

Octasulfur

¹A₁

D_4d

1537

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1538

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1539

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1540

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1541

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1542

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1543

C₆H₄Cl₂

1,4-dichlorobenzene

1544

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1545

C₉H₈

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

¹A₁

D_2d

1546

C(CN)₄

tetracyanomethane

¹A₁

T_d

1547

C₃F₆

hexafluoropropene

1548

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1549

C₈H₁₈O

1-Octanol

1550

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1551

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1552

C₄F₆

perfluorobutadiene

¹A

C₂

1553

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1554

S₂F₁₀

disulphur decafluoride

1555

C₁₄H₁₄

Bibenzyl

¹A

C₂

1556

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1557

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1558

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	NaH^-	sodium hydride anion	nah-
5	Zn^-	Zinc atom anion	zn-
6	Zn⁺	Zinc atom cation	zn+
7	ZnH⁺	Zinc, protonated	znh+
8	BH⁺	boron monohydride cation	bh+
9	Ti^-	Titanium atom anion	ti-
10	Ti⁺	Titanium atom cation	ti+
11	Sn	Tin atom	sn
12	Sn⁺	Tin cation	sn+
13	CH₂^-	methylene anion	ch2-
14	CH₄	Methane	ch4
15	CH₄^-	Methane anion	ch4-
16	CH₄⁺	Methane cation	ch4+
17	SiH₂D₂	silane-d2	sih2d2
18	SnH₄	Stannane	snh4
19	SiH₅⁺	Silane, protonated	sih5+
20	N	Nitrogen atom	n
21	As	Arsenic atomic	as
22	Sb	Antimony atom	sb
23	SbH	Antimony monohydride	sbh
24	AsH₃⁺	Arsine cation	ash3+
25	SbH₃	Stibine	sbh3
26	AsH₄⁺	Arsonium	ash4+
27	NH₄	Ammonium radical	nh4
28	PH₄	Phosphoranyl radical	ph4
29	Cr	Chromium atom	cr
30	Te	Tellurium atom	te
31	Te⁺	Tellurium atom cation	te+
32	TeH	Telluryl radical	teh
33	H₂O^-	water anion	h2o-
34	H₂O⁺	water cation	h2o+
35	H₂Te	Hydrogen Telluride	h2te
36	Mn	Manganese atom	mn
37	I	Iodine atom	iodine
38	I^-	Iodine atom anion	iodine-
39	I⁺	Iodine atom cation	iodine+
40	HI	Hydrogen iodide	hi
41	HI⁺	Hydrogen iodide cation	hi+
42	H₂I⁺	Iodonium	h2i+
43	Fe	Iron atom	fe
44	Xe	Xenon atom	xe
45	HeLi⁺	Helium Lithium cation	heli+
46	XeH⁺	Xenon, protonated	xeh+
47	Co	Cobalt atom	cobalt
48	Ni	Nickel atom	ni
49	Cu₂	Copper diatomic	cu2
50	LiAl	Lithium Aluminum	lial
51	B₂^-	Boron diatomic anion	b2-
52	HBBH	Diborane(2)	hbbh
53	B₂H₆⁺	Diborane cation	b2h6
54	CaC	Calcium monocarbide	cac
55	SiGe	Silicon Germanium	sige
56	C₂H₂	Acetylene	c2h2
57	C₂H₂⁺	acetylene cation	c2h2+
58	H₂CC^-	vinylidene anion	h2cc-
59	HCCH^-	acetylene anion	c2h2-
60	Si₂H₂	disilyne	si2h2
61	CuCH₃	monomethyl copper	cuch3
62	C₂H₄	Ethylene	c2h4
63	C₂H₄^-	Ethylene anion	c2h4-
64	C₂H₄⁺	Ethylene cation	c2h4+
65	Si₂H₄	Disilene	si2h4
66	C₂H₆	Ethane	c2h6
67	C₂H₆⁺	ethane cation	c2h6+
68	LiP	Lithium monophosphide	lip
69	MgN	Magnesium Nitride	mgn
70	BN^-	boron nitride anion	bn-
71	GaAs	Gallium arsenide	gaas
72	BN⁺	boron nitride cation	bn+
73	TiN	Titanium mononitride	tin
74	SbN	Antimony nitride	sbn
75	HCN^-	Hydrogen cyanide anion	hcn-
76	HNC⁺	hydrogen isocyanide cation	hnc+
77	HCP⁺	Phosphaethyne cation	hcp+
78	LiNH₂	lithium amide	linh2
79	H₂NN	Isodiazene	h2nn
80	CH₂NH⁺	Methanimine cation	ch2nh+
81	CHNH₂	aminomethylene	chnh2
82	CHNH₂⁺	Aminocarbene cation	chnh2+
83	BH₂NH₂	Boranamine	bh2nh2
84	N₂H₄	Hydrazine	n2h4
85	N₂H₄⁺	hydrazine cation	n2h4+
86	CH₃NH₂	methyl amine	ch3nh2
87	CH₃NH₂⁺	methyl amine cation	ch3nh2+
88	SiH₃NH₂	Silane, amino	sih3nh2
89	BH₃PH₃	borane phosphine	bh3ph3
90	NH₃NH₃	Ammonia Dimer	nh3nh3
91	N₂H₇⁺	ammonia ammonium dimer	n2h7+
92	LiSe	Lithium monoselenide	lise
93	GaS	Gallium monosulfide	gas
94	BO⁺	boron monoxide cation	bo+
95	SiSe	Silicon Monoselenide	sise
96	SiSe⁺	Silicon Monoselenide cation	sise+
97	GeSe	Germanium monoselenide	gese
98	O₂^--	dioxygen dianion	o2--
99	TeO	Tellurium monoxide	teo
100	Te₂	Tellurium diatomic	te2
101	CaOH	Calcium monohydroxide	caoh
102	COH	Hydroxymethylidyne	coh
103	HNO^-	Nitrosyl hydride anion	hno-
104	HSO⁺	Sulfur Monoxide, S-protonated	HSO+
105	SOH	Sulfur Hydroxide	soh
106	SOH⁺	Sulfur Monoxide, protonated	soh+
107	H₂CO	Formaldehyde	h2co
108	H₂CO⁺	formaldehyde cation	h2co+
109	H₂CSe	Selenoformaldehyde	h2cse
110	H₂OO	water oxide	h2oo
111	HOSH	hydrogen thioperoxide	hosh
112	H₂Se₂	hydrogen diselenide	h2se2
113	NH₂OH⁺	Hydroxylamine cation	nh2oh+
114	NH₂SH	Thiohydroxylamine	nh2sh
115	NH₃S	sulfidoazane	nh3s
116	CH₃OH	Methyl alcohol	ch3oh
117	CH₃OH^-	Methyl alcohol anion	ch3oh-
118	CH₃SH	Methanethiol	ch3sh
119	CH₃SH⁺	Methanethiol cation	ch3sh+
120	SiH₃OH	silanol	sih3oh
121	CH₃SeH	Methane selenol	ch3seh
122	NH₂OH₂⁺	protonated hydroxylamine	nh2oh2+
123	NH₃OH⁺	N-protonated hydroxylamine	nh3oh+
124	H₂ONH₃	Water Ammonia Dimer	h2onh3
125	LiI	Lithium Iodide	lii
126	NaI	Sodium Iodide	nai
127	KI	Potassium Iodide	ki
128	ZnF^-	Zinc monofluoride anion	znf-
129	ZnF⁺	Zinc monofluoride cation	znf+
130	CaBr	Calcium monobromide	cabr
131	BF^-	Boron monofluoride anion	bf-
132	BF⁺	Boron monofluoride cation	bf+
133	AlBr	Aluminum monobromide	albr
134	AlI	Aluminum monoiodide	ali
135	GaBr	Gallium monobromide	gabr
136	CF⁺	carbon monofluoride cation	cf+
137	GeCl⁺	Germanium monochloride cation	gecl+
138	SiBr⁺	Silicon monobromide cation	sibr+
139	NF^-	nitrogen monofluorine anion	nf-
140	NF⁺	nitrogen monofluoirde cation	nf+
141	PBr	Phosphorus monobromide	pbr
142	SbF	Antimony monofluoride	sbf
143	SbCl	Antimony monochloride	sbcl
144	FO^-	flourine oxide anion	fo-
145	FO⁺	fluorine monoxide cation	fo+
146	BrO⁺	Bromine monoxide cation	bro+
147	SBr	Sulfur monobromide radical	sbr
148	SBr⁺	Sulfur monobromide cation	sbr+
149	IO	Iodine monoxide	io
150	SeBr	Selenium monobromide	sebr
151	IF	Iodine monofluoride	if
152	ICl	Iodine monochloride	icl
153	IBr	Iodine monobromide	ibr
154	I₂	Iodine diatomic	i2
155	I₂⁺	Iodine diatomic cation	i2+
156	HSiF	fluorosilylene	hsif
157	HSiCl	Chlorosilylene	hsicl
158	HSiBr	monobromosilylene	hsibr
159	HOCl⁺	hypochlorous acid cation	hocl+
160	HOI	Hypoiodous acid	hoi
161	FHF	Hydrogen difluoride	fhf
162	ClFH⁺	Chlorine fluoride, F-protonated	clfh+
163	FClH⁺	Chlorine fluoride, Cl-protonated	fclh+
164	CH₂F⁺	fluoromethyl cation	ch2f+
165	CH₂Cl⁺	chloromethyl cation	ch2cl+
166	NH₂Cl	chloramine	nh2cl
167	H₂F₂	Hydrogen fluoride dimer	h2f2
168	CH₃F⁺	methyl fluoride cation	ch3f+
169	CH₃Cl	Methyl chloride	ch3cl
170	CH₃Cl⁺	Methyl chloride cation	ch3cl+
171	CH₃Br	methyl bromide	ch3br
172	GeH₃F	monofluorogermane	geh3f
173	GeH₃Cl	monochlorogermane	geh3cl
174	CH₃I	methyl iodide	ch3i
175	SiH₃I	Silyl Iodide	sih3i
176	NH₃Cl⁺	protonated monochloroammonia	nh3cl+
177	CH₃ClH⁺	methyl chloride, protonated	ch3clh+
178	NH₄Cl	Ammonium chloride	nh4cl
179	LiNe⁺	Lithium Neon cation	line+
180	SiC₂	Silicon dicarbide	sic2
181	CH₃CCH	propyne	propyne
182	C₃H₆	Cyclopropane	c3h6
183	CH₂CHCH₃	Propene	propene
184	Si₃H₈	trisilane	si3h8
185	NaCN	Sodium Cyanide	nacn
186	CuCN	Copper cyanide	cucn
187	AlCN	Aluminum monocyanide	alcn
188	AlNC	Aluminum isocyanide	alnc
189	CNN	Diazocarbene	cnn
190	N₃^-	azide anion	n3-
191	HCNN	diazomethyl radical	hcnn
192	HN₃⁺	Hydrazoic acid cation	hn3+
193	CH₂N₂	diazirine	ch2n2
194	CH₂NN	diazomethane	ch2nn
195	HNNNH⁺	1,2-Triazadienium	n2h3+
196	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
197	CH₃CN	Acetonitrile	ch3cn
198	CH₃CN^-	acetonitrile anion	ch3cn-
199	CH₃CN⁺	Acetonitrile cation	ch3cn+
200	CHNCH₂	2H-Azirine	c157164
201	CHNHCH	1H-Azirine	chnhch
202	HCNCH₂⁺	2H-Azirine cation	hcnch2+
203	NH₂CNH⁺	cyanamide, cn protonated	nh2cnh+
204	NH₃CN⁺	cyanamide, amine protonated	nh3cn+
205	NHCHNH₂	aminomethanimine	cn2h4
206	C₂H₅N	Aziridine	c2h5n
207	NH₂BHNH₂	diaminoborane	nh2bhnh2
208	CH₃NHCH₃	Dimethylamine	ch3nhch3
209	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
210	Na₂S	Sodium sulfide	na2s
211	LiO₂	Lithium dioxide	lio2
212	NaO₂	Sodium superoxide	nao2
213	CO₂	Carbon dioxide	co2
214	CO₂^-	Carbon dioxide anion	co2-
215	CO₂⁺	Carbon dioxide cation	co2+
216	CS₂	Carbon disulfide	cs2
217	CS₂^-	Carbon disulfide anion	cs2-
218	CS₂⁺	Carbon disulfide cation	cs2+
219	SCSe	Carbon sulfide selenide	scse
220	SCTe	Carbon sulfide Telluride	scte
221	NSO	sulfinyl amidogen	NSO
222	SNO	Nitrogen oxide sulfide	sno
223	TeO₂	Tellurium Dioxide	teo2
224	CS₂H⁺	Carbon disulfide, protonated	cs2h+
225	HNCO	Isocyanic acid	hnco
226	HNCS	Isothiocyanic acid	hncs
227	HSCN	thiocyanic acid	hscn
228	HNNO	nitrosoazane	hnno
229	C₂H₂O	Oxirene	oxirene
230	CH₂CS	Thioketene	ch2cs
231	CH₂O₂	Dioxirane	diox
232	NaOCH₃	Sodium methoxide	naoch3
233	CH₃CO^-	Acetyl anion	ch3co-
234	CH₂NOH	formaldoxime	ch2noh
235	CHONH₂	formamide	formamide
236	CHSNH₂	thioformamide	chsnh2
237	NHCHSH	Methanimidothioic acid	nhchsh
238	CH₃OO⁺	methylperoxy cation	ch3oo+
239	C₂H₄O	Ethylene oxide	c2h4o
240	C₂H₄O⁺	ethylene oxide cation	c2h4o+
241	CH₃CHO	Acetaldehyde	ch3cho
242	CH₃CHO⁺	acetaldehyde cation	ch3cho+
243	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-	h2coch2+
244	CH₂CHSH	Ethenethiol	ch2chsh
245	NH₂CHOH⁺	Formamide, O-protonated	nh2choh+
246	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
247	CH₃SSH	Hydrogen methyl disulfide	ch3ssh
248	HSCH₂SH	Methanedithiol	ch4s2
249	H₂OH₂CO	water formaldehyde dimer	h2oh2co
250	NH₂CH₂OH	aminomethanol	nh2ch2oh
251	CH₃CH₂OH	Ethanol	etoh
252	CH₃OCH₃	Dimethyl ether	meome
253	CH₃SCH₃	Dimethyl sulfide	mesme
254	CH₃SCH₃⁺	dimethyl sulfide cation	mesme+
255	CH₃OHH₂O	methanol water dimer	ch3ohh2o
256	H₂OCH₃OH	water methanol dimer	h2och3oh
257	ICN	Cyanogen iodide	icn
258	FBO	Boron monofluoride monoxide	fbo
259	BeBr₂	Beryllium bromide	bebr2
260	CaBr₂	Calcium dibromide	cabr2
261	OPCl	Phosphorus oxychloride	opcl
262	INO	Nitrosyl iodide	ino
263	FOO	Dioxygen monofluoride radical	foo
264	FOO⁺	Fluorine dioxide cation	foo+
265	BrOO	Bromine dioxide	broo
266	PF₂	Phosphorus difluoride	pf2
267	PF₂⁺	Phosphorus difluoride cation	pf2+
268	SeF₂	Selenium difluoride	sef2
269	SeCl₂	Selenium Dichloride	secl2
270	SBr₂	Sulfur dibromide	sbr2
271	SeBr₂	Selenium dibromide	sebr2
272	Br₃^-	tribromide anion	br3-
273	I₃^-	triiodide	i3-
274	SFCl	Sulfur chloride fluoride	sfcl
275	CHF₂⁺	difluoromethyl cation	chf2+
276	CHFCl	Chlorofluoromethyl radical	chfcl
277	CHFCl⁺	Chlorofluoromethyl cation	chfcl+
278	CHCl₂⁺	dichloromethyl cation	chcl2+
279	CHBr₂	dibromomethyl radical	chbr2
280	NHF₂	difluoramine	nhf2
281	NHCl₂	dichloroamine	nhcl2
282	CH₂F₂	Methane, difluoro-	ch2f2
283	SiH₂F₂	difluorosilane	sih2f2
284	CH₂Cl₂	Methylene chloride	ch2cl2
285	CH₂BrF	Methane, bromofluoro-	ch2fbr
286	CH₂FI	fluoroiodomethane	ch2fi
287	CH₂Br₂	dibromomethane	ch2br2
288	CH₂ClI	chloroiodomethane	ch2cli
289	CH₂BrI	bromoiodomethane	ch2bri
290	CH₂I₂	Diiodomethane	ch2i2
291	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
292	CH₂CHF	Ethene, fluoro-	ch2chf
293	CH₂CHF⁺	fluoroethene cation	ch2chf+
294	C₂H₃Cl	Ethene, chloro-	ch2chcl
295	C₂H₃I	Vinyl iodide	c2h3i
296	CH₂FOH	fluoromethanol	ch2foh
297	C₂H₅F	fluoroethane	c2h5f
298	CH₃CH₂Cl	Ethyl chloride	c2h5cl
299	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
300	C₂H₅Br	Ethyl bromide	etbr
301	C₂H₅I	Ethyl iodide	c2h5i
302	XeF₂	Xenon difluoride	xef2
303	C₄H₄	Tetrahedrane	c4h4
304	CH₂CHCHCH₂	1,3-Butadiene	c106990
305	CHCCH₂CH₃	1-Butyne	c107006
306	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
307	B(CH₃)₃	trimethylborane	bme3
308	Al(CH₃)₃	trimethyl aluminum	tma
309	CH₃CH(CH₃)CH₃	Isobutane	isobutane
310	SiH(CH₃)₃	trimethylsilane	trimsi
311	H₂CNCN	cyanamide, methylene	ch2ncn
312	HNCCNH	Ethenediimine	hnccnh
313	C₃H₃N	acrylonitrile	ch2chcn
314	C₃H₃N⁺	acrylonitrile cation	ch2chcn+
315	C₂H₅CN	ethyl cyanide	c2h5cn
316	CH₅N₃	Guanidine	guanidine
317	C₄H₆	Bicyclo[1.1.0]butane	c157335
318	H₂NCHCHNH₂	diaminoethylene	dae
319	C₃H₇N	Azetidine	azet
320	C₄H₈	cyclobutane	cbutane
321	C₂H₈N₂	Ethylenediamine	ethdiam
322	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
323	N(CH₃)₃	Trimethylamine	trimeam
324	NH₂CH₂CH₂CH₃	1-Propanamine	pram1
325	N(SiH₃)₃	trisilylamine	tsa
326	As(CH₃)₃	trimethyl arsine	tmas
327	Li₂O₂	dilithium dioxide	li2o2
328	Na₂O₂	disodium dioxide	na2o2
329	K₂O₂	dipotassium dioxide	k2o2
330	CS₃^--	Carbonotrithioate	cs3--
331	SO₃^--	Sulfate dianion	so3--
332	S₄	Sulfur tetramer	s4
333	TeO₃	Tellurium trioxide	teo3
334	HCO₃^-	bicarbonate anion	hco3-
335	C₂H₂CO	cyclopropenone	c2h2co
336	C₃H₂O	Propadienal	c3h2o
337	HCCCHO	2-propynal	hcccho
338	C₂H₂O₂	Ethanedial	c2h2o2
339	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
340	H₂CS₃	thiocarbonic acid	h2cs3
341	C₂H₃NO	Nitrosoethylene	c2h3no
342	CH₃NCO	methylisocyante	ch3nco
343	HOCH₂CN	cyanomethanol	hoch2cn
344	CH₃COO^-	acetate anion	ch3coo-
345	CH₃NO₂	Methane, nitro-	ch3no2
346	H₃AlO₃	Aluminum hydroxide	h3alo3
347	C₃H₄O	2-Propyn-1-ol	c107197
348	CH₂CHCHO	Acrolein	c3h4o
349	NH₂CONH₂	Urea	urea
350	NH₂CONH₂⁺	Urea cation	urea+
351	NH₂CSNH₂	Thiourea	thiourea
352	CH₃COOH	Acetic acid	ch3cooh
353	CH₃OCHO	methyl formate	ch3ocho
354	CHOCH₂OH	hydroxy acetaldehyde	haa
355	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
356	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
357	HCOOHH₂O	Formic acid water dimer	hcoohh2o
358	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
359	CH₂C(OH)NH₂	1-amino vinyl alchohol	ava
360	CH₃C(OH)=NH	Ethaninidic acid	eia
361	CH₃CHNOH	Acetaldoxime	acetaldoxime
362	CH₃CONH₂	Acetamide	acetamide
363	HCONHCH₃	N-methylformamide	nmfa
364	CH₃CSNH₂	Ethanethioamide	ch3csnh2
365	C₃H₆O	2-Propen-1-ol	c107186
366	C₃H₆O	Propylene oxide	prox
367	CH₃CH₂CHO	Propanal	propanal
368	CH₃COCH₃	Acetone	acetone
369	CH₃COCH₃^-	acetone anion	ch3coch3-
370	C₃H₆S	Thietane	thietane
371	C₂H₆O₂	1,2-Ethanediol	ethdiol
372	CH₃SOCH₃	Dimethyl sulfoxide	dmso
373	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
374	HOCH₂CH₂NH₂	monoethanolamine	mea
375	C₃H₇OH	1-Propanol	proh
376	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
377	C₃H₇SH	1-Propanethiol	prsh
378	CH₃CHSHCH₃	2-Propanethiol	isoprsh
379	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
380	Li₂F₂	Lithium fluoride dimer	li2f2
381	Na₂F₂	Sodium Fluoride Dimer	na2f2
382	CF₂O	Carbonic difluoride	f2co
383	CF₂O⁺	Carbonic difluoride cation	f2co+
384	COFCl	Carbonic chloride fluoride	cofcl
385	CCl₂O	Phosgene	cl2co
386	BClF₂	Chlorodifluoroborane	bclf2
387	BCl₃⁺	Boron Trichloride cation	bcl3+
388	AlBr₃	Aluminum Bromide	albr3
389	ClO₃	Chlorine trioxide	clo3
390	BrO₃^-	Bromate anion	bro3-
391	CF₂Cl	difluorochloromethyl radical	cf2cl
392	CFCl₂	dichlorofluoromethyl radical	cfcl2
393	CBr₃	tribromomethyl radical	cbr3
394	SSCl₂	Thiothionyl chloride	sscl2
395	SbF₃	Antimony Trifluoride	sbf3
396	SbCl₃	Antimony Trichloride	sbcl3
397	AsBr₃	Arsenic tribromide	asbr3
398	NI₃	Nitrogen triiodide	ni3
399	PI₃	Phosphorus triiodide	pi3
400	IF₃	iodone trifluoride	if3
401	CHF₃	Methane, trifluoro-	chf3
402	CHF₂Cl	difluorochloromethane	chf2cl
403	SiHF₃	trifluorosilane	sihf3
404	CHFCl₂	fluorodichloromethane	chfcl2
405	CHCl₃	Chloroform	chcl3
406	CHF₂I	difluoroiodomethane	chf2i
407	CHBr₂F	dibromofluoromethane	chbr2f
408	CHFClI	fluorochloroiodomethane	chfcli
409	CHCl₂I	dichloroiodomethane	chcl2i
410	CHClBr₂	Methane, dibromochloro-	chclbr2
411	CHBr₃	bromoform	chbr3
412	CHI₃	Iodoform	chi3
413	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
414	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
415	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
416	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
417	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
418	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
419	CH₂ClCHO	chloroacetaldehyde	ch2clcho
420	CH₃COCl	Acetyl Chloride	ch3cocl
421	C₂H₄F₂	1,2-difluoroethane	c2h4f2
422	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
423	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	ch2clch2cl
424	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
425	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
426	CH₂CFCH₃	2-fluoropropene	2fpro
427	CH₂CHCH₂F	Allyl Fluoride	allylf
428	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
429	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
430	CH₂FCH₂OH	2-fluoroethanol	ch2fch2oh
431	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
432	CH₃CHClCH₃	Propane, 2-chloro-	prcl2
433	CH₃CH₂CH₂Br	n-propyl bromide	prbr
434	CH₃CHBrCH₃	i-propyl bromide	iprbr
435	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
436	C₅H₄	pentatetraene	ptrene
437	C₅H₅^-	cylopentadienyl anion	c5h5-
438	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
439	C₅H₇	1,3-pentadienyl radical	pdyl
440	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
441	C₅H₈	Bicyclo[1.1.1]pentane	bcp
442	C₅H₈	Cyclopentene	c142290
443	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
444	C₅H₁₀	Cyclopentane	c287923
445	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
446	C₅H₁₂	Butane, 2-methyl-	buta2
447	C₅H₁₂	Pentane	pentane
448	Si(CH₃)₄	tetramethylsilane	tms
449	C₃H₂N₂	Malononitrile	c3h2n2
450	CH₂N₄	1H-Tetrazole	1htz
451	C₂H₃N₃	1H-1,2,4-Triazole	c288880
452	C₃H₄N₂	1H-Imidazole	1himidaz
453	C₃H₄N₂	1H-Pyrazole	1hpyraz
454	C₄H₅N	2H-pyrrole	pyrrole2
455	C₄H₅N	3H-pyrrole	pyrrole3
456	C₄H₅N	Pyrrole	pyrrole
457	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
458	C₃H₆N₂	3-Aminopropionitrile	c151188
459	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	c4h7n
460	CH₃CH₂CH₂CN	Butanenitrile	c109740
461	C₅H₈	Bicyclo[2.1.0]pentane	c185944
462	C₅H₈	Spiropentane	c157404
463	C₄H₉N	Pyrrolidine	pyrrolidine
464	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
465	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
466	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
467	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
468	NH(C₂H₅)₂	diethylamine	dea
469	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
470	B₂O₃	diboron trioxide	b2o3
471	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
472	CHOCOOH	oxo acetic acid	oaa
473	CHOOCHO	diformyl ether	choocho
474	C₃H₃NO	Isoxazole	isox
475	C₃H₃NO	Oxazole	oxazole
476	C₃H₃NS	Thiazole	thiazole
477	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
478	C₄H₄O	Furan	furan
479	C₄H₄O⁺	Furan cation	furan+
480	C₄H₄S	Thiophene	furans
481	C₄H₄Se	selenophene	c4h4se
482	C₃H₄O₂	β–Propiolactone	beta
483	C₃H₄O₂	2-Propenoic acid	propenoic2
484	C₃H₄O₂	Methyl glyoxal	megly
485	C₂H₄O₃	trioxolane124	triox
486	HOCH₂COOH	Hydroxyacetic acid	hac
487	CH₂CHCONH₂	Acrylamide	c79061
488	CH₅N₃S	Hydrazinecarbothioamide	c79196
489	H₂NCH₂COOH	Glycine	glycine
490	CH₂CHOCHCH₂	Vinyl ether	vinylether
491	CH₃CH₂COOH	Propanoic Acid	propanoic
492	CH₃COOCH₃	methyl acetate	aame
493	HCOOC₂H₅	Ethyl formate	faee
494	C₃H₇NO	dimethylformamide	dmf
495	C₃H₇NO	Propanamide	propanam
496	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
497	C₄H₈O	Furan, tetrahydro-	thf
498	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
499	CH₃COCH₂CH₃	2-Butanone	buta2one
500	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

NaH^-

sodium hydride anion

nah-

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH⁺

Zinc, protonated

znh+

BH⁺

boron monohydride cation

bh+

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH₂^-

methylene anion

ch2-

CH₄

Methane

ch4

CH₄^-

Methane anion

ch4-

CH₄⁺

Methane cation

ch4+

SiH₂D₂

silane-d2

sih2d2

SnH₄

Stannane

snh4

SiH₅⁺

Silane, protonated

sih5+

Nitrogen atom

Arsenic atomic

Antimony atom

SbH

Antimony monohydride

sbh

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

NH₄

Ammonium radical

nh4

PH₄

Phosphoranyl radical

ph4

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂O^-

water anion

h2o-

H₂O⁺

water cation

h2o+

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

HeLi⁺

Helium Lithium cation

heli+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Cu₂

Copper diatomic

cu2

LiAl

Lithium Aluminum

lial

B₂^-

Boron diatomic anion

b2-

HBBH

Diborane(2)

hbbh

B₂H₆⁺

Diborane cation

b2h6

CaC

Calcium monocarbide

cac

SiGe

Silicon Germanium

sige

C₂H₂

Acetylene

c2h2

C₂H₂⁺

acetylene cation

c2h2+

H₂CC^-

vinylidene anion

h2cc-

HCCH^-

acetylene anion

c2h2-

Si₂H₂

disilyne

si2h2

CuCH₃

monomethyl copper

cuch3

C₂H₄

Ethylene

c2h4

C₂H₄^-

Ethylene anion

c2h4-

C₂H₄⁺

Ethylene cation

c2h4+

Si₂H₄

Disilene

si2h4

C₂H₆

Ethane

c2h6

C₂H₆⁺

ethane cation

c2h6+

LiP

Lithium monophosphide

lip

MgN

Magnesium Nitride

mgn

BN^-

boron nitride anion

bn-

GaAs

Gallium arsenide

gaas

BN⁺

boron nitride cation

bn+

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HCN^-

Hydrogen cyanide anion

hcn-

HNC⁺

hydrogen isocyanide cation

hnc+

HCP⁺

Phosphaethyne cation

hcp+

LiNH₂

lithium amide

linh2

H₂NN

Isodiazene

h2nn

CH₂NH⁺

Methanimine cation

ch2nh+

CHNH₂

aminomethylene

chnh2

CHNH₂⁺

Aminocarbene cation

chnh2+

BH₂NH₂

Boranamine

bh2nh2

N₂H₄

Hydrazine

n2h4

N₂H₄⁺

hydrazine cation

n2h4+

CH₃NH₂

methyl amine

ch3nh2

CH₃NH₂⁺

methyl amine cation

ch3nh2+

SiH₃NH₂

Silane, amino

sih3nh2

BH₃PH₃

borane phosphine

bh3ph3

NH₃NH₃

Ammonia Dimer

nh3nh3

N₂H₇⁺

ammonia ammonium dimer

n2h7+

LiSe

Lithium monoselenide

lise

GaS

Gallium monosulfide

gas

BO⁺

boron monoxide cation

bo+

SiSe

Silicon Monoselenide

sise

SiSe⁺

Silicon Monoselenide cation

sise+

GeSe

Germanium monoselenide

gese

O₂^--

dioxygen dianion

o2--

TeO

Tellurium monoxide

teo

100

Te₂

Tellurium diatomic

te2

101

CaOH

Calcium monohydroxide

caoh

102

COH

Hydroxymethylidyne

coh

103

HNO^-

Nitrosyl hydride anion

hno-

104

HSO⁺

Sulfur Monoxide, S-protonated

HSO+

105

SOH

Sulfur Hydroxide

soh

106

SOH⁺

Sulfur Monoxide, protonated

soh+

107

H₂CO

Formaldehyde

h2co

108

H₂CO⁺

formaldehyde cation

h2co+

109

H₂CSe

Selenoformaldehyde

h2cse

110

H₂OO

water oxide

h2oo

111

HOSH

hydrogen thioperoxide

hosh

112

H₂Se₂

hydrogen diselenide

h2se2

113

NH₂OH⁺

Hydroxylamine cation

nh2oh+

114

NH₂SH

Thiohydroxylamine

nh2sh

115

NH₃S

sulfidoazane

nh3s

116

CH₃OH

Methyl alcohol

ch3oh

117

CH₃OH^-

Methyl alcohol anion

ch3oh-

118

CH₃SH

Methanethiol

ch3sh

119

CH₃SH⁺

Methanethiol cation

ch3sh+

120

SiH₃OH

silanol

sih3oh

121

CH₃SeH

Methane selenol

ch3seh

122

NH₂OH₂⁺

protonated hydroxylamine

nh2oh2+

123

NH₃OH⁺

N-protonated hydroxylamine

nh3oh+

124

H₂ONH₃

Water Ammonia Dimer

h2onh3

125

LiI

Lithium Iodide

lii

126

NaI

Sodium Iodide

nai

127

Potassium Iodide

128

ZnF^-

Zinc monofluoride anion

znf-

129

ZnF⁺

Zinc monofluoride cation

znf+

130

CaBr

Calcium monobromide

cabr

131

BF^-

Boron monofluoride anion

bf-

132

BF⁺

Boron monofluoride cation

bf+

133

AlBr

Aluminum monobromide

albr

134

AlI

Aluminum monoiodide

ali

135

GaBr

Gallium monobromide

gabr

136

CF⁺

carbon monofluoride cation

cf+

137

GeCl⁺

Germanium monochloride cation

gecl+

138

SiBr⁺

Silicon monobromide cation

sibr+

139

NF^-

nitrogen monofluorine anion

nf-

140

NF⁺

nitrogen monofluoirde cation

nf+

141

PBr

Phosphorus monobromide

pbr

142

SbF

Antimony monofluoride

sbf

143

SbCl

Antimony monochloride

sbcl

144

FO^-

flourine oxide anion

fo-

145

FO⁺

fluorine monoxide cation

fo+

146

BrO⁺

Bromine monoxide cation

bro+

147

SBr

Sulfur monobromide radical

sbr

148

SBr⁺

Sulfur monobromide cation

sbr+

149

Iodine monoxide

150

SeBr

Selenium monobromide

sebr

151

Iodine monofluoride

152

ICl

Iodine monochloride

icl

153

IBr

Iodine monobromide

ibr

154

I₂

Iodine diatomic

155

I₂⁺

Iodine diatomic cation

i2+

156

HSiF

fluorosilylene

hsif

157

HSiCl

Chlorosilylene

hsicl

158

HSiBr

monobromosilylene

hsibr

159

HOCl⁺

hypochlorous acid cation

hocl+

160

HOI

Hypoiodous acid

hoi

161

FHF

Hydrogen difluoride

fhf

162

ClFH⁺

Chlorine fluoride, F-protonated

clfh+

163

FClH⁺

Chlorine fluoride, Cl-protonated

fclh+

164

CH₂F⁺

fluoromethyl cation

ch2f+

165

CH₂Cl⁺

chloromethyl cation

ch2cl+

166

NH₂Cl

chloramine

nh2cl

167

H₂F₂

Hydrogen fluoride dimer

h2f2

168

CH₃F⁺

methyl fluoride cation

ch3f+

169

CH₃Cl

Methyl chloride

ch3cl

170

CH₃Cl⁺

Methyl chloride cation

ch3cl+

171

CH₃Br

methyl bromide

ch3br

172

GeH₃F

monofluorogermane

geh3f

173

GeH₃Cl

monochlorogermane

geh3cl

174

CH₃I

methyl iodide

ch3i

175

SiH₃I

Silyl Iodide

sih3i

176

NH₃Cl⁺

protonated monochloroammonia

nh3cl+

177

CH₃ClH⁺

methyl chloride, protonated

ch3clh+

178

NH₄Cl

Ammonium chloride

nh4cl

179

LiNe⁺

Lithium Neon cation

line+

180

SiC₂

Silicon dicarbide

sic2

181

CH₃CCH

propyne

182

C₃H₆

Cyclopropane

c3h6

183

CH₂CHCH₃

Propene

propene

184

Si₃H₈

trisilane

si3h8

185

NaCN

Sodium Cyanide

nacn

186

CuCN

Copper cyanide

cucn

187

AlCN

Aluminum monocyanide

alcn

188

AlNC

Aluminum isocyanide

alnc

189

CNN

Diazocarbene

cnn

190

N₃^-

azide anion

n3-

191

HCNN

diazomethyl radical

hcnn

192

HN₃⁺

Hydrazoic acid cation

hn3+

193

CH₂N₂

diazirine

ch2n2

194

CH₂NN

diazomethane

ch2nn

195

HNNNH⁺

1,2-Triazadienium

n2h3+

196

NH₂NN⁺

hydrazoic acid, protonated

nh2nn+

197

CH₃CN

Acetonitrile

ch3cn

198

CH₃CN^-

acetonitrile anion

ch3cn-

199

CH₃CN⁺

Acetonitrile cation

ch3cn+

200

CHNCH₂

2H-Azirine

c157164

201

CHNHCH

1H-Azirine

chnhch

202

HCNCH₂⁺

2H-Azirine cation

hcnch2+

203

NH₂CNH⁺

cyanamide, cn protonated

nh2cnh+

204

NH₃CN⁺

cyanamide, amine protonated

nh3cn+

205

NHCHNH₂

aminomethanimine

cn2h4

206

C₂H₅N

Aziridine

c2h5n

207

NH₂BHNH₂

diaminoborane

nh2bhnh2

208

CH₃NHCH₃

Dimethylamine

ch3nhch3

209

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

210

Na₂S

Sodium sulfide

na2s

211

LiO₂

Lithium dioxide

lio2

212

NaO₂

Sodium superoxide

nao2

213

CO₂

Carbon dioxide

co2

214

CO₂^-

Carbon dioxide anion

co2-

215

CO₂⁺

Carbon dioxide cation

co2+

216

CS₂

Carbon disulfide

cs2

217

CS₂^-

Carbon disulfide anion

cs2-

218

CS₂⁺

Carbon disulfide cation

cs2+

219

SCSe

Carbon sulfide selenide

scse

220

SCTe

Carbon sulfide Telluride

scte

221

NSO

sulfinyl amidogen

NSO

222

SNO

Nitrogen oxide sulfide

sno

223

TeO₂

Tellurium Dioxide

teo2

224

CS₂H⁺

Carbon disulfide, protonated

cs2h+

225

HNCO

Isocyanic acid

hnco

226

HNCS

Isothiocyanic acid

hncs

227

HSCN

thiocyanic acid

hscn

228

HNNO

nitrosoazane

hnno

229

C₂H₂O

Oxirene

oxirene

230

CH₂CS

Thioketene

ch2cs

231

CH₂O₂

Dioxirane

diox

232

NaOCH₃

Sodium methoxide

naoch3

233

CH₃CO^-

Acetyl anion

ch3co-

234

CH₂NOH

formaldoxime

ch2noh

235

CHONH₂

formamide

236

CHSNH₂

thioformamide

chsnh2

237

NHCHSH

Methanimidothioic acid

nhchsh

238

CH₃OO⁺

methylperoxy cation

ch3oo+

239

C₂H₄O

Ethylene oxide

c2h4o

240

C₂H₄O⁺

ethylene oxide cation

c2h4o+

241

CH₃CHO

Acetaldehyde

ch3cho

242

CH₃CHO⁺

acetaldehyde cation

ch3cho+

243

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

h2coch2+

244

CH₂CHSH

Ethenethiol

ch2chsh

245

NH₂CHOH⁺

Formamide, O-protonated

nh2choh+

246

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

247

CH₃SSH

Hydrogen methyl disulfide

ch3ssh

248

HSCH₂SH

Methanedithiol

ch4s2

249

H₂OH₂CO

water formaldehyde dimer

h2oh2co

250

NH₂CH₂OH

aminomethanol

nh2ch2oh

251

CH₃CH₂OH

Ethanol

etoh

252

CH₃OCH₃

Dimethyl ether

meome

253

CH₃SCH₃

Dimethyl sulfide

mesme

254

CH₃SCH₃⁺

dimethyl sulfide cation

mesme+

255

CH₃OHH₂O

methanol water dimer

ch3ohh2o

256

H₂OCH₃OH

water methanol dimer

h2och3oh

257

ICN

Cyanogen iodide

icn

258

FBO

Boron monofluoride monoxide

fbo

259

BeBr₂

Beryllium bromide

bebr2

260

CaBr₂

Calcium dibromide

cabr2

261

OPCl

Phosphorus oxychloride

opcl

262

INO

Nitrosyl iodide

ino

263

FOO

Dioxygen monofluoride radical

foo

264

FOO⁺

Fluorine dioxide cation

foo+

265

BrOO

Bromine dioxide

broo

266

PF₂

Phosphorus difluoride

pf2

267

PF₂⁺

Phosphorus difluoride cation

pf2+

268

SeF₂

Selenium difluoride

sef2

269

SeCl₂

Selenium Dichloride

secl2

270

SBr₂

Sulfur dibromide

sbr2

271

SeBr₂

Selenium dibromide

sebr2

272

Br₃^-

tribromide anion

br3-

273

I₃^-

triiodide

i3-

274

SFCl

Sulfur chloride fluoride

sfcl

275

CHF₂⁺

difluoromethyl cation

chf2+

276

CHFCl

Chlorofluoromethyl radical

chfcl

277

CHFCl⁺

Chlorofluoromethyl cation

chfcl+

278

CHCl₂⁺

dichloromethyl cation

chcl2+

279

CHBr₂

dibromomethyl radical

chbr2

280

NHF₂

difluoramine

nhf2

281

NHCl₂

dichloroamine

nhcl2

282

CH₂F₂

Methane, difluoro-

ch2f2

283

SiH₂F₂

difluorosilane

sih2f2

284

CH₂Cl₂

Methylene chloride

ch2cl2

285

CH₂BrF

Methane, bromofluoro-

ch2fbr

286

CH₂FI

fluoroiodomethane

ch2fi

287

CH₂Br₂

dibromomethane

ch2br2

288

CH₂ClI

chloroiodomethane

ch2cli

289

CH₂BrI

bromoiodomethane

ch2bri

290

CH₂I₂

Diiodomethane

ch2i2

291

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

292

CH₂CHF

Ethene, fluoro-

ch2chf

293

CH₂CHF⁺

fluoroethene cation

ch2chf+

294

C₂H₃Cl

Ethene, chloro-

ch2chcl

295

C₂H₃I

Vinyl iodide

c2h3i

296

CH₂FOH

fluoromethanol

ch2foh

297

C₂H₅F

fluoroethane

c2h5f

298

CH₃CH₂Cl

Ethyl chloride

c2h5cl

299

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

300

C₂H₅Br

Ethyl bromide

etbr

301

C₂H₅I

Ethyl iodide

c2h5i

302

XeF₂

Xenon difluoride

xef2

303

C₄H₄

Tetrahedrane

c4h4

304

CH₂CHCHCH₂

1,3-Butadiene

c106990

305

CHCCH₂CH₃

1-Butyne

c107006

306

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

307

B(CH₃)₃

trimethylborane

bme3

308

Al(CH₃)₃

trimethyl aluminum

tma

309

CH₃CH(CH₃)CH₃

Isobutane

isobutane

310

SiH(CH₃)₃

trimethylsilane

trimsi

311

H₂CNCN

cyanamide, methylene

ch2ncn

312

HNCCNH

Ethenediimine

hnccnh

313

C₃H₃N

acrylonitrile

ch2chcn

314

C₃H₃N⁺

acrylonitrile cation

ch2chcn+

315

C₂H₅CN

ethyl cyanide

c2h5cn

316

CH₅N₃

Guanidine

guanidine

317

C₄H₆

Bicyclo[1.1.0]butane

c157335

318

H₂NCHCHNH₂

diaminoethylene

dae

319

C₃H₇N

Azetidine

azet

320

C₄H₈

cyclobutane

cbutane

321

C₂H₈N₂

Ethylenediamine

ethdiam

322

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

323

N(CH₃)₃

Trimethylamine

trimeam

324

NH₂CH₂CH₂CH₃

1-Propanamine

pram1

325

N(SiH₃)₃

trisilylamine

tsa

326

As(CH₃)₃

trimethyl arsine

tmas

327

Li₂O₂

dilithium dioxide

li2o2

328

Na₂O₂

disodium dioxide

na2o2

329

K₂O₂

dipotassium dioxide

k2o2

330

CS₃^--

Carbonotrithioate

cs3--

331

SO₃^--

Sulfate dianion

so3--

332

S₄

Sulfur tetramer

333

TeO₃

Tellurium trioxide

teo3

334

HCO₃^-

bicarbonate anion

hco3-

335

C₂H₂CO

cyclopropenone

c2h2co

336

C₃H₂O

Propadienal

c3h2o

337

HCCCHO

2-propynal

hcccho

338

C₂H₂O₂

Ethanedial

c2h2o2

339

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

340

H₂CS₃

thiocarbonic acid

h2cs3

341

C₂H₃NO

Nitrosoethylene

c2h3no

342

CH₃NCO

methylisocyante

ch3nco

343

HOCH₂CN

cyanomethanol

hoch2cn

344

CH₃COO^-

acetate anion

ch3coo-

345

CH₃NO₂

Methane, nitro-

ch3no2

346

H₃AlO₃

Aluminum hydroxide

h3alo3

347

C₃H₄O

2-Propyn-1-ol

c107197

348

CH₂CHCHO

Acrolein

c3h4o

349

NH₂CONH₂

Urea

urea

350

NH₂CONH₂⁺

Urea cation

urea+

351

NH₂CSNH₂

Thiourea

thiourea

352

CH₃COOH

Acetic acid

ch3cooh

353

CH₃OCHO

methyl formate

ch3ocho

354

CHOCH₂OH

hydroxy acetaldehyde

haa

355

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

356

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

357

HCOOHH₂O

Formic acid water dimer

hcoohh2o

358

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

359

CH₂C(OH)NH₂

1-amino vinyl alchohol

ava

360

CH₃C(OH)=NH

Ethaninidic acid

eia

361

CH₃CHNOH

Acetaldoxime

acetaldoxime

362

CH₃CONH₂

Acetamide

acetamide

363

HCONHCH₃

N-methylformamide

nmfa

364

CH₃CSNH₂

Ethanethioamide

ch3csnh2

365

C₃H₆O

2-Propen-1-ol

c107186

366

C₃H₆O

Propylene oxide

prox

367

CH₃CH₂CHO

Propanal

propanal

368

CH₃COCH₃

Acetone

acetone

369

CH₃COCH₃^-

acetone anion

ch3coch3-

370

C₃H₆S

Thietane

thietane

371

C₂H₆O₂

1,2-Ethanediol

ethdiol

372

CH₃SOCH₃

Dimethyl sulfoxide

dmso

373

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

374

HOCH₂CH₂NH₂

monoethanolamine

mea

375

C₃H₇OH

1-Propanol

proh

376

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

377

C₃H₇SH

1-Propanethiol

prsh

378

CH₃CHSHCH₃

2-Propanethiol

isoprsh

379

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

380

Li₂F₂

Lithium fluoride dimer

li2f2

381

Na₂F₂

Sodium Fluoride Dimer

na2f2

382

CF₂O

Carbonic difluoride

f2co

383

CF₂O⁺

Carbonic difluoride cation

f2co+

384

COFCl

Carbonic chloride fluoride

cofcl

385

CCl₂O

Phosgene

cl2co

386

BClF₂

Chlorodifluoroborane

bclf2

387

BCl₃⁺

Boron Trichloride cation

bcl3+

388

AlBr₃

Aluminum Bromide

albr3

389

ClO₃

Chlorine trioxide

clo3

390

BrO₃^-

Bromate anion

bro3-

391

CF₂Cl

difluorochloromethyl radical

cf2cl

392

CFCl₂

dichlorofluoromethyl radical

cfcl2

393

CBr₃

tribromomethyl radical

cbr3

394

SSCl₂

Thiothionyl chloride

sscl2

395

SbF₃

Antimony Trifluoride

sbf3

396

SbCl₃

Antimony Trichloride

sbcl3

397

AsBr₃

Arsenic tribromide

asbr3

398

NI₃

Nitrogen triiodide

ni3

399

PI₃

Phosphorus triiodide

pi3

400

IF₃

iodone trifluoride

if3

401

CHF₃

Methane, trifluoro-

chf3

402

CHF₂Cl

difluorochloromethane

chf2cl

403

SiHF₃

trifluorosilane

sihf3

404

CHFCl₂

fluorodichloromethane

chfcl2

405

CHCl₃

Chloroform

chcl3

406

CHF₂I

difluoroiodomethane

chf2i

407

CHBr₂F

dibromofluoromethane

chbr2f

408

CHFClI

fluorochloroiodomethane

chfcli

409

CHCl₂I

dichloroiodomethane

chcl2i

410

CHClBr₂

Methane, dibromochloro-

chclbr2

411

CHBr₃

bromoform

chbr3

412

CHI₃

Iodoform

chi3

413

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

414

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

415

CHClCHCl

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

chclchcle

416

CHClCHCl

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

chclchclz

417

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

418

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

419

CH₂ClCHO

chloroacetaldehyde

ch2clcho

420

CH₃COCl

Acetyl Chloride

ch3cocl

421

C₂H₄F₂

1,2-difluoroethane

c2h4f2

422

CH₃CHF₂

Ethane, 1,1-difluoro-

ch3chf2

423

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

ch2clch2cl

424

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

425

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

426

CH₂CFCH₃

2-fluoropropene

2fpro

427

CH₂CHCH₂F

Allyl Fluoride

allylf

428

CH₃CHCHF

trans-1-Fluoro-1-propene

propene1ft

429

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

430

CH₂FCH₂OH

2-fluoroethanol

ch2fch2oh

431

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

432

CH₃CHClCH₃

Propane, 2-chloro-

prcl2

433

CH₃CH₂CH₂Br

n-propyl bromide

prbr

434

CH₃CHBrCH₃

i-propyl bromide

iprbr

435

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

436

C₅H₄

pentatetraene

ptrene

437

C₅H₅^-

cylopentadienyl anion

c5h5-

438

C₅H₆

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

c78808

439

C₅H₇

1,3-pentadienyl radical

pdyl

440

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

441

C₅H₈

Bicyclo[1.1.1]pentane

bcp

442

C₅H₈

Cyclopentene

c142290

443

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

444

C₅H₁₀

Cyclopentane

c287923

445

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

446

C₅H₁₂

Butane, 2-methyl-

buta2

447

C₅H₁₂

Pentane

pentane

448

Si(CH₃)₄

tetramethylsilane

tms

449

C₃H₂N₂

Malononitrile

c3h2n2

450

CH₂N₄

1H-Tetrazole

1htz

451

C₂H₃N₃

1H-1,2,4-Triazole

c288880

452

C₃H₄N₂

1H-Imidazole

1himidaz

453

C₃H₄N₂

1H-Pyrazole

1hpyraz

454

C₄H₅N

2H-pyrrole

pyrrole2

455

C₄H₅N

3H-pyrrole

pyrrole3

456

C₄H₅N

Pyrrole

pyrrole

457

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

458

C₃H₆N₂

3-Aminopropionitrile

c151188

459

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

c4h7n

460

CH₃CH₂CH₂CN

Butanenitrile

c109740

461

C₅H₈

Bicyclo[2.1.0]pentane

c185944

462

C₅H₈

Spiropentane

c157404

463

C₄H₉N

Pyrrolidine

pyrrolidine

464

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

465

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

466

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

467

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

468

NH(C₂H₅)₂

diethylamine

dea

469

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

470

B₂O₃

diboron trioxide

b2o3

471

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

472

CHOCOOH

oxo acetic acid

oaa

473

CHOOCHO

diformyl ether

choocho

474

C₃H₃NO

Isoxazole

isox

475

C₃H₃NO

Oxazole

oxazole

476

C₃H₃NS

Thiazole

thiazole

477

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

478

C₄H₄O

Furan

furan

479

C₄H₄O⁺

Furan cation

furan+

480

C₄H₄S

Thiophene

furans

481

C₄H₄Se

selenophene

c4h4se

482

C₃H₄O₂

β–Propiolactone

beta

483

C₃H₄O₂

2-Propenoic acid

propenoic2

484

C₃H₄O₂

Methyl glyoxal

megly

485

C₂H₄O₃

trioxolane124

triox

486

HOCH₂COOH

Hydroxyacetic acid

hac

487

CH₂CHCONH₂

Acrylamide

c79061

488

CH₅N₃S

Hydrazinecarbothioamide

c79196

489

H₂NCH₂COOH

Glycine

glycine

490

CH₂CHOCHCH₂

Vinyl ether

vinylether

491

CH₃CH₂COOH

Propanoic Acid

propanoic

492

CH₃COOCH₃

methyl acetate

aame

493

HCOOC₂H₅

Ethyl formate

faee

494

C₃H₇NO

dimethylformamide

dmf

495

C₃H₇NO

Propanamide

propanam

496

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

497

C₄H₈O

Furan, tetrahydro-

thf

498

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

499

CH₃COCH₂CH₃

2-Butanone

buta2one

500

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

501

CHOCH₂CH₂CH₃

Butanal

butanal

502

C₃H₈O₂

Methane, dimethoxy-

c109875

503

C₃H₈O₂

Propylene glycol

c57556

504

C₃H₈S₂

1,3-Propanedithiol

c109808

505

C₄H₁₀O

1-Butanol

butanol1

506

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

507

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

508

C₄H₁₀O

Ethoxy ethane

etoet

509

C₄H₁₀O⁺

1-Butanol cation

butanol1+

510

C₂H₅SC₂H₅

Diethyl sulfide

etset

511

C₄H₉SH

1-Butanethiol

bush

512

TiCl₄

Titanium tetrachloride

ticl4

513

CF₄

Carbon tetrafluoride

cf4

514

CF₃Cl

Methane, chlorotrifluoro-

cf3cl

515

CF₂Cl₂

difluorodichloromethane

cf2cl2

516

CFCl₃

Trichloromonofluoromethane

cfcl3

517

CCl₄

Carbon tetrachloride

ccl4

518

CCl₄⁺

Carbon tetrachloride cation

ccl4+

519

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

520

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

521

CF₃I

trifluoroiodomethane

cf3i

522

CBrCl₃

Methane, bromotrichloro-

cbrcl3

523

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

524

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

525

CCl₃I

trichloroiodomethane

ccl3i

526

CFBr₃

fluorotribromomethane

cfbr3

527

CFClBrI

fluorochlorobromoiodomethane

cfclbri

528

CF₂I₂

difluorodiiodomethane

cf2i2

529

CCl₂I₂

dichlorodiiodomethane

ccl2i2

530

CBr₃I

tribromoiododmethane

cbr3i

531

GeBr₄

Germanium tetrabromide

gebr4

532

CI₄

tetraiodomethane

ci4

533

SiI₄

silicon tetraiodide

sii4

534

SeF₄

Selenium tetrafluoride

sef4

535

SCl₄

Sulfur tetrachloride

scl4

536

C₂HF₃

Trifluoroethylene

c2hf3

537

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

538

CHClCCl₂

Trichloroethylene

chclccl2

539

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

540

CH₂ClCCCl

1,3-dichloropropyne

ch2clcccl

541

CHClCCHCl

1,3-dichloroallene

chclcchcl

542

CHCl₂CCH

3,3-dichloropropyne

chcl2cch

543

CHCl₂CHO

dichloroacetaldehyde

chcl2cho

544

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

ch2fchf2

545

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

ch3cf2cl

546

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

547

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

548

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

549

SiCl₃CH₃

methyltrichlorosilane

sicl3ch3

550

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

551

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

c4h5cl

552

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

553

CH₂FCH₂CH₂F

1,3-difluoropropane

ch2fch2ch2f

554

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

555

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

556

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

557

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

558

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

559

C₄H₉F

1-fluorobutane

butaf1

560

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

561

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

562

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

563

XeF₄

Xenon tetrafluoride

xef4

564

C₂H₂N₂O

Furazan

furazan

565

C₆H₆

Prismane

prismane

566

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

567

C₆H₆

Benzene

benzene

568

C₆H₆

Dewar Benzene

dewar

569

C₆H₆⁺

Benzene cation

c6h6+

570

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

571

C₆H₁₀

cyclohexene

572

C₆H₁₂

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

dmcb12t

573

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

574

C₆H₁₂

3-methylenepentane

c760214

575

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

576

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

577

C₆H₁₂

Cyclohexane

cyclohexane

578

C₆H₁₂

Cyclopentane, methyl-

c96377

579

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

580

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

581

C₆H₁₄

Hexane

hexane

582

C₆H₁₄

Pentane, 2-methyl-

penta2

583

C₆H₁₄

Pentane, 3-methyl-

penta3

584

N₃P₃

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

n3p3

585

C₂H₂N₄

sym-tetrazine

ttz

586

C₃H₃N₃

1,3,5-Triazine

triazine135

587

C₄H₄N₂

1,3-Diazine

diazine13

588

C₄H₄N₂

Pyrazine

pyrazine

589

C₄H₄N₂

Pyridazine

pyridazine

590

C₄H₄N₂

Succinonitrile

c110612

591

C₅H₅N

E-2,4-pentadienenitrile

bdcn

592

C₅H₅N

Pyridine

pyridine

593

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

594

C₅H₉N

Pentanenitrile

c110598

595

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

596

C₅H₁₁N

Piperidine

piper

597

Li₂CO₃

Lithium Carbonate

li2co3

598

C₃H₂O₃

vinylene carbonate

vica

599

C₂H₂O₄

Oxalic Acid

oxalic

600

C₄H₄O₂

2(5H)-Furanone

furanone

601

C₂H₄N₂S₂

Ethanedithioamide

c79403

602

C₂H₄CO₃

Ethylene carbonate

etco3

603

C₄H₆O₂

γ–Butyrolactone

c96480

604

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

605

C₄H₆O₂

Crotonic Acid

crot

606

C₃H₆O₃

1,3,5-Trioxane

trioxane

607

C₃H₆S₃

1,3,5-Trithiane

c3h6s3

608

C₄H₇NO

Methacrylamide

c79390

609

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

610

CH₃CH(NH₂)COOH

Alanine

alanine

611

CH₃NHCH₂COOH

Sarcosine

sarcosine

612

NH₂CH₂CH₂COOH

β–alanine

betaalanine

613

NH₂COOC₂H₅

Urethane

urethane

614

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

615

C₅H₈O

Cyclopentanone

c120923

616

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

c96311

617

C₄H₈O₂

1,4-Dioxane

dioxan14

618

C₃H₈O₃

1,2,3-Propanetriol

glycerin

619

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

620

C₅H₁₀O

2-methylbutyraldehyde

2meba

621

C₅H₁₀O

2-Pentanone

mpk

622

C₅H₁₀O

3-Pentanone

dek

623

C₅H₁₀O

Cyclopentanol

c96413

624

C₅H₁₀O

Pentanal

pal

625

C₄H₁₀O₂

1,3-Butanediol

budiol13

626

C₄H₁₀O₂

1,4-Butanediol

budiol14

627

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

628

C₄H₁₀OS

Diethyl sulfoxide

c70291

629

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

630

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

631

C₅H₁₂O

1-Pentanol

pentanol1

632

C₅H₁₂S

1-Pentanethiol

c110667

633

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

634

C₄F₂

difluorobutadiyne

c4f2

635

ClCOClCO

Oxalyl chloride

oxcl

636

CF₃CN

Acetonitrile, trifluoro-

cf3cn

637

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

638

C₂F₄

Tetrafluoroethylene

c2f4

639

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

640

C₂ClF₃

Ethene, chlorotrifluoro-

c2f3cl

641

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

642

CFClCClF

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

cfclcclf

643

CFClCFCl

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

cfclcfcl

644

C₂FCl₃

fluorotrichloroethene

c2fcl3

645

C₂Cl₄

Tetrachloroethylene

c2cl4

646

C₂Br₄

tetrabromoethene

c2br4

647

CF₃OF

Trifluoromethylhypofluorite

cf3of

648

SiF₅^-

silicon pentafluoride anion

sif5-

649

SbCl₅

Antimony pentachloride

sbcl5

650

IF₅

pentafluoroiodine

if5

651

CF₃CHO

trifluoroacetaldehyde

cf3cho

652

CCl₃CHO

trichloroacetaldehyde

ccl3cho

653

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

chf2chf2

654

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

655

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

ch2clccl3

656

CHCl₂CHCl₂

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

chcl2chcl2

657

CF₃COOH

trifluoroacetic acid

cf3cooh

658

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

659

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

660

C₄H₈Cl₂

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

c2211678

661

C₆H₅CH₃

toluene

662

C₇H₈

cycloheptatriene

cht

663

C₇H₈

Norbornadiene

norbor

664

C₇H₈

Quadricyclane

qucy

665

C₇H₁₂

Norbornane

nor

666

C₇H₁₄

cycloheptane

c7h14

667

C₇H₁₆

heptane

668

CH(CN)₃

tricyanomethane

mecn3

669

HN=C=C(CN)₂

Dicyanoketenimine

c4hn3

670

C₆H₇N

2-Methylpyridine

671

C₆H₅NH₂

aniline

672

C₆H₁₃N

2-Methylpiperidine

pip2m

673

C₆H₁₃N

cyclohexanamine

cham

674

C₆H₁₅N

triethylamine

tea

675

N₂O₅

Dinitrogen pentoxide

n2o5

676

C₄H₂O₃

Maleic Anhydride

malan

677

C₅H₅NO

2-Pyridinol

c109104

678

C₅H₅NO

3-Pyridinol

c109002

679

C₆H₅OH

phenol

680

C₆H₅SH

Benzenethiol

phsh

681

HO₂CCHNH₂CH₂OH

Serine

serine

682

C₅H₈O₂

Acetylacetone

acac

683

C₄H₈O₂S

Sulfolane

sulfolane

684

CH(C₂H₃)₃

trivinyl methane

tvm

685

C₆H₁₀O

cyclohexanone

chexo

686

C₆H₁₂O

hexanal

c6h12o

687

C₃H₇OC₃H₇

di-n-propyl ether

propr

688

F₂CCCF₂

tetrafluoroallene

pfa

689

CF₃COF

trifluoroacetyl fluoride

cf3cof

690

CF₃COCl

trifluoroacetyl chloride

cf3cocl

691

CF₃CHF₂

pentafluoroethane

cf3chf2

692

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

693

CF₃CHCl₂

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

cf3chcl2

694

CHCl₂CClF₂

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

chcl2cclf2

695

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

696

C₆H₅Cl

chlorobenzene

bzcl

697

C₆H₅Br

bromobenzene

bzbr

698

C₈H₆

Pentalene

pentalene

699

C₆H₅CHCH₂

Styrene

styrene

700

C₈H₈

cubane

701

C₆H₅CH₂CH₃

Ethylbenzene

etbz

702

CH₃C₆H₄CH₃

meta-xylene

mxylene

703

CH₃C₆H₄CH₃

paraxylene

pxylene

704

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

705

C₈H₁₈

Octane

c8h18

706

C₆H₅CN

phenyl cyanide

phcn

707

C₆H₁₂N₂

Triethylenediamine

ted

708

C₄O₄^--

squarate dianion

c4o4--

709

C₆H₄O₂

parabenzoquinone

pbq

710

C₄H₄N₂O₂

Uracil

uracil

711

C₆H₅CHO

benzaldehyde

benzal

712

C₆H₅OCH₃

Anisole

anisole

713

C₅H₉NO₂

Proline

proline

714

C₆H₁₂O₂

Hexanoic acid

hexa

715

CF₃CF₂Cl

pentafluorochloroethane

cf3cf2cl

716

CF₂ClCF₂Cl

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

cf2clcf2cl

717

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

718

CF₂ClCFCl₂

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

cf2clcfcl2

719

CF₃CCl₃

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

cf3ccl3

720

C₂F₆

hexafluoroethane

c2f6

721

C₂Cl₆

hexachloroethane

c2cl6

722

IF₇

Iodine heptafluoride

if7

723

C₆H₄F₂

metadifluorobenzene

mdfb

724

C₆H₄F₂

orthodifluorobenzene

odfb

725

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

726

C₉H₈

Indene

indene

727

C₉H₁₂

n-propyl benzene

prbz

728

C₉H₂₀

Nonane

nonane

729

C₅H₄N₄

purine

730

C₈H₇N

Indole

indole

731

C₃H₃N₃O₃

cyanuric acid

cyanuric

732

C₆H₅NO₂

Nitrobenzene

c6h5no2

733

C₆H₅COOH

benzoic acid

benzo

734

CH₃COC₆H₅

acetophenone

acph

735

C₃Cl₃N₃

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

c3cl3n3

736

C₁₀H₈

Azulene

azu

737

C₁₀H₈

naphthalene

naph

738

C₁₀H₁₀

bullvalene

bullv

739

C₁₀H₁₆

adamantane

740

C₁₀H₂₂

Decane

decane

741

C₃F₈

perfluoropropane

c3f8

742

Fe(CO)₅

Iron pentacarbonyl

ipc

743

Fe(C₅H₅)₂

ferrocene

fecp2

744

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

745

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

746

C₁₂H₈

Acenaphthylene

acenaph

747

C₁₂H₈

biphenylene

biph

748

C₁₂H₁₀

biphenyl

749

C₁₂H₁₀

Heptalene

heptalene

750

C₆H₁₂O₆

Inositol

inositol

751

C₆F₆

hexafluorobenzene

c6f6

752

C₁₃H₁₀

Fluorene

fluorene

753

C₁₄H₁₀

Anthracene

anth

754

C₁₄H₁₀

Phenanthrene

phenanthrene

755

C₁₂H₁₀N₂

azobenzene

756

C₁₆H₁₀

Pyrene

pyrene

757

C₁₈H₁₂

Tetracene

tetracene

758

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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