CCCBDB List of Species with completed calculations

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List of which calculations are completed at B1B95 /aug-cc-pVTZ

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na^-	Sodium atom anion	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH^-	lithium hydride anion	²Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH^-	sodium hydride anion	²Σ	C_∞v
21	NaH⁺	sodium hydride cation	²Σ	C_∞v
22	CuH	Copper monohydride	¹Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be^-	Beryllium atom anion	²P	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	BeH^-	berylium monohydride anion	¹Σ	C_∞v
31	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
34	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
35	TiH	Titanium monohydride	⁴Φ	C_∞v
36	ZnH⁺	Zinc, protonated
37	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
38	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
39	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
40	BeH₂⁺	Beryllium dihydride cation
41	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
42	B	Boron atom	²P	K_h
43	B	Boron atom	⁴P	K_h
44	B^-	Boron atom anion	³P	K_h
45	B⁺	Boron atom cation	¹S	K_h
46	Al	Aluminum atom	²P	K_h
47	Al^-	Aluminum atom anion	³P	K_h
48	Al⁺	Aluminum atom cation	¹S	K_h
49	Sc	Scandium atom	²D	K_h
50	Sc⁺	Scandium cation	³D	K_h
51	Ga	Gallium atom	²P
52	Ga^-	Gallium atom anion	³P	O_h
53	Ga⁺	Gallium atom cation	¹S
54	BH	Boron monohydride	¹Σ	C_∞v
55	BH	Boron monohydride	³Π	C_∞v
56	BH^-	boron monohydride anion	²Π	C_∞v
57	BH^-	boron monohydride anion	⁴Σ	C_∞v
58	AlH^-	aluminum monohydride anion	²Π	C_∞v
59	ScH	Scandium monohydride	¹Σ	C_∞v
60	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
61	GaH	Gallium monohydride	¹Σ	C_∞v
62	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
63	BH₂^-	boron dihydride anion	³B₁	C_2v
64	BH₂^-	boron dihydride anion	¹A₁	C_2v
65	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
66	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
67	BH₃^-	boron trihydride anion	²A₂^"	D_3h
68	BH₃⁺	boron trihydride cation	²E^'	D_3h
69	BH₃⁺	boron trihydride cation	²B₂	C_2v
70	BH₃⁺	boron trihydride cation		C_2v
71	AlH₃	aluminum trihydride	¹A₁^'	D_3h
72	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
73	AlH₃^-	aluminum trihydride anion		C_3v
74	AlH₃⁺	aluminum trihydride cation	²E	D_3h
75	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
76	ScH₃	Scandium trihydride	¹A₁^'	D_3h
77	ScH₃	Scandium trihydride	¹A₁	C_3v
78	GaH₃	Gallium trihydride	¹A₁^'	D_3h
79	BH₄	borohydride	²B₂	C_2v
80	BH₄^-	borohydride anion	¹A₁	T_d
81	C	Carbon atom	³P₀	K_h
82	C	Carbon atom	³P₁	K_h
83	C^-	Carbon atom anion	⁴S	K_h
84	C^-	Carbon atom anion	²D	K_h
85	C⁺	Carbon atom cation	²P	K_h
86	Si	Silicon atom	³P	K_h
87	Si	Silicon atom	¹S	K_h
88	Si^-	Silicon atom anion	⁴S	K_h
89	Ge	Germanium atom	³P	K_h
90	Ge^-	Germanium anion	⁴S	K_h
91	Ge⁺	Germanium cation	²P	K_h
92	CH	Methylidyne	²Π_1/2	C_∞v
93	CH	Methylidyne	⁴Σ^-	C_∞v
94	CH^-	methylidyne anion	³Σ	C_∞v
95	CH⁺	Methylidyne cation	¹Σ	C_∞v
96	SiH	Silylidyne	²Π	C_∞v
97	SiH^-	silicon monohydride anion	³Σ	C_∞v
98	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
99	GeH	germylidene	²Π	C_∞v
100	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
101	CH₂	Methylene	³B₁	C_2v
102	CH₂	Methylene	³Σ_G	D_∞h
103	CH₂	Methylene	¹A₁	C_2v
104	CH₂^-	methylene anion	²B₁	C_2v
105	CH₂⁺	methylene cation	²A₁	C_2v
106	CH₂⁺	methylene cation	²Π	D_∞h
107	SiH₂	silicon dihydride	¹A₁	C_2v
108	SiH₂	silicon dihydride	³B₁	C_2v
109	SiH₂^-	silicon dihydride anion	²B₁	C_2v
110	GeH₂	germylene	¹A₁	C_2v
111	GeH₂^-	germylene anion	²B₁	C_2v
112	CH₃	Methyl radical	²A₁	D_3h
113	CH₃^-	methyl anion	¹A₁	C_3v
114	CH₃⁺	methyl cation	¹A₁^'	D_3h
115	SiH₃	Silyl radical	²A₁	C_3v
116	SiH₃^-	Silyl anion	¹A₁	C_3v
117	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
118	GeH₃	Germyl radical	²A₁	C_3v
119	GeH₃⁺	germyl cation	¹A₁^'	D_3h
120	CD₄	methane-d4	¹A₁	T_d
121	CH₂D₂	methane-d2	¹A₁	C_2v
122	CH₃D	methane-d	¹A₁	C_3v
123	CH₄	Methane	¹A₁	T_d
124	CH₄^-	Methane anion	²A₁	T_d
125	CH₄^-	Methane anion	²A₁	C_3v
126	CH₄⁺	Methane cation	²B₁	C_2v
127	CH₄⁺	Methane cation	²T₂	T_d
128	CHD₃	methane-d3	¹A₁	C_3v
129	SiH₂D₂	silane-d2
130	SiH₄	Silane	¹A₁	T_d
131	GeH₄	Germane	¹A₁	T_d
132	SiH₅⁺	Silane, protonated
133	N	Nitrogen atom	⁴S	K_h
134	N	Nitrogen atom	²D	K_h
135	N^-	Nitrogen atom anion	³S	K_h
136	N⁺	Nitrogen atom cation	³P	K_h
137	P	Phosphorus atom	⁴S	K_h
138	P^-	Phosphorus atom anion	³P	K_h
139	P⁺	Phosphorus atom cation	³P	K_h
140	V	Vanadium atom	⁴F	K_h
141	V⁺	Vanadium atom cation	⁵D	K_h
142	As	Arsenic atomic	⁴S	K_h
143	As^-	Arsenic anion	³P	K_h
144	As⁺	Arsenic cation	³P	K_h
145	NH	Imidogen	¹Σ⁺	C_∞v
146	NH^-	Imidogen anion	²Π	C_∞v
147	NH⁺	imidogen cation	²Π	C_∞v
148	PH	phosphorus monohydride	³Σ^-	C_∞v
149	PH	phosphorus monohydride	¹Δ	C_∞v
150	PH^-	phosphorus monohydride anion	²Π	C_∞v
151	PH⁺	phosphorus monohydride cation	²Π	C_∞v
152	AsH	Arsenic monohydride	³Σ	C_∞v
153	AsH	Arsenic monohydride	¹Σ	C_∞v
154	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
155	NH₂	Amino radical	²B₁	C_2v
156	NH₂^-	amino anion	¹A₁	C_2v
157	NH₂⁺	Amino cation	³B₁	C_2v
158	NH₂⁺	Amino cation	¹A₁	C_2v
159	PH₂^-	Phosphino anion	¹A₁	C_2v
160	PH₂⁺	Phosphino cation	¹A₁	C_2v
161	AsH₂	Arsenic dihydride	²A₁	C_2v
162	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
163	NH₃	Ammonia	¹A₁	C_3v
164	NH₃^-	Ammonia anion	²A₁	C_3v
165	NH₃⁺	ammonia cation	²A₂^"	D_3h
166	PH₃	Phosphine	¹A₁	C_3v
167	PH₃⁺	Phosphine cation	²A₁	C_3v
168	AsH₃	Arsine	¹A₁	C_3v
169	AsH₃⁺	Arsine cation	²A₁	C_3v
170	AsH₄⁺	Arsonium
171	NH₄	Ammonium radical
172	NH₄⁺	ammonium cation	¹A₁	T_d
173	PH₄	Phosphoranyl radical
174	PH₄⁺	phosphonium cation
175	O	Oxygen atom	³S	K_h
176	O^-	Oxygen atom anion	²P	K_h
177	O⁺	Oxygen atom cation	⁴S	K_h
178	S	Sulfur atom	³P	K_h
179	S	Sulfur atom
180	S^-	Sulfur atom anion	²P	K_h
181	S⁺	Sulfur atom cation	⁴S	K_h
182	Se	Selenium atom	³P	K_h
183	Se^-	Selenium atom anion	²P	K_h
184	Se⁺	Selenium atom cation	⁴S	K_h
185	OH	Hydroxyl radical	²Π	C_∞v
186	OH^-	hydroxide anion	¹Σ	C_∞v
187	OH⁺	hydoxyl cation	³Σ	C_∞v
188	OH⁺	hydoxyl cation	¹Σ	C_∞v
189	DS	Mercapto-d	²Π	C_∞v
190	HS	Mercapto radical	²Π	C_∞v
191	HS^-	mercapto anion	¹Σ	C_∞v
192	HS⁺	sulfur monohydride cation	³Σ	C_∞v
193	CrH	Chromium hydride	⁶Σ	C_∞v
194	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
195	HSe	Selenium monohydride	²Π	C_∞v
196	HSe^-	selenium monohydride anion	¹Σ	C_∞v
197	HSe⁺	selenium monohydride cation	³Σ	C_∞v
198	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
199	D₂O	Deuterium oxide	¹A₁	C_2v
200	H₂O	Water	¹A₁	C_2v
201	H₂O^-	water anion	²A₁	C_2v
202	H₂O^-	water anion	²A^'	C_s
203	H₂O⁺	water cation	²B₁	C_2v
204	HDO	Water-d1	¹A₁	C_2v
205	H₂S	Hydrogen sulfide	¹A₁	C_2v
206	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
207	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
208	H₂Se	Hydrogen selenide	¹A₁	C_2v
209	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
210	H₃O⁺	hydronium cation	¹A₁	C_3v
211	H₃S⁺	Sulfonium cation	¹A₁	C_3v
212	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
213	F	Fluorine atom	²P	K_h
214	F^-	Fluorine atom anion	¹S	K_h
215	F⁺	Fluorine atom cation	³S	K_h
216	F⁺	Fluorine atom cation	¹D	K_h
217	Cl	Chlorine atom	²P	K_h
218	Cl^-	Chlorine atom anion	¹S	K_h
219	Cl⁺	Chlorine atom cation	³P	K_h
220	Cl⁺	Chlorine atom cation	¹D	K_h
221	Br	Bromine atom	²P	K_h
222	Br^-	Bromine atom anion	¹S	K_h
223	DF	Hydrofluoric acid-d	¹Σ	C_∞v
224	HF	Hydrogen fluoride	¹Σ	C_∞v
225	HF^-	hydrogen fluoride anion	²Σ	C_∞v
226	HF⁺	hydrogen fluoride cation	²Π	C_∞v
227	HCl	Hydrogen chloride	¹Σ	C_∞v
228	HCl^-	hydrogen chloride anion	²Σ	C_∞v
229	HCl⁺	hydrogen chloride cation	²Π	C_∞v
230	HBr	hydrogen bromide	¹Σ	C_∞v
231	HBr^-	hydrogen bromide anion	²Σ	C_∞v
232	HBr⁺	hydrogen bromide cation	²Π	C_∞v
233	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
234	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
235	Ne	Neon atom	¹S	K_h
236	Ne	Neon atom
237	Ne^-	Neon atom anion	²S	K_h
238	Ne⁺	Neon atom cation	²P	K_h
239	Ar	Argon atom	¹S	K_h
240	Ar^-	Argon atom anion	²S	K_h
241	Ar⁺	Argon atom cation	²P	K_h
242	Kr	Krypton atom	¹S	K_h
243	Kr⁺	Krypton cation	²P	K_h
244	HeLi⁺	Helium Lithium cation
245	NeH	neon hydrogen	²Σ	C_∞v
246	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
247	ArH⁺	Argon hydride cation	¹Σ	C_∞v
248	KrH⁺	Protonated Krypton	¹Σ	C_∞v
249	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
250	Li₂	Lithium diatomic	¹Σ_g	D_∞v
251	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
252	NaLi	lithium sodium	¹Σ	C_∞v
253	NaLi^-	lithium sodium anion	²Σ	C_∞v
254	Na₂	Sodium diatomic	¹Σ_g	D_∞h
255	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
256	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
257	LiBe	Lithium Beryllium	²Σ	C_∞v
258	LiMg	Lithium magnesium	²Σ	C_∞v
259	NaMg	Sodium Magnesium	²Σ	C_∞v
260	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
261	Be₂	Beryllium diatomic	³Π_g	D_∞h
262	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
263	BeMg	Beryllium Magnesium	¹Σ	C_∞v
264	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
265	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
266	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
267	LiB	Lithium boride	³Π	C_∞v
268	LiAl	Lithium Aluminum
269	NaAl	Sodium aluminum	¹Σ	C_∞v
270	BeB	Beryllium monoboride	²Π	C_∞v
271	B₂	Boron diatomic	³Σ_g	D_∞h
272	B₂	Boron diatomic	¹Σ_g	D_∞h
273	B₂	Boron diatomic	⁵Σ_u	D_∞h
274	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
275	B₂⁺	Boron diatomic cation	²Π	D_∞h
276	BAl	Boron Aluminum	³Σ	C_∞v
277	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
278	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
279	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
280	BGa	Boron Gallium	³Σ	C_∞v
281	AlGa	Aluminum Gallium	³Σ	C_∞v
282	AlGa	Aluminum Gallium	¹Σ	C_∞v
283	Ga₂	Gallium diatomic	³P_iu
284	HBBH	Diborane(2)	³Σ_G	D_∞h
285	LiBH₄	Lithium borohydride	¹A₁	C_3v
286	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
287	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
288	B₂H₆	Diborane	¹A_g	D_2h
289	B₂H₆⁺	Diborane cation
290	Al₂H₆	dialane	¹A_G	D_2h
291	Ga₂H₆	digallane	¹A_G	D_2h
292	LiC	Lithium Carbide	⁴Σ	C_∞v
293	BeC	Beryllium Carbide	³Σ^-	C_∞v
294	BeC	Beryllium Carbide
295	BC	boron monocarbide	⁴Σ^-	C_∞v
296	BC	boron monocarbide	²Π	C_∞v
297	BC^-	boron monocarbide anion	³Π_u	C_∞v
298	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
299	BC⁺	boron monocarbide cation	³Σ	C_∞v
300	BC⁺	boron monocarbide cation	¹Σ	C_∞v
301	AlC	Aluminum carbide	⁴Σ	C_∞v
302	BSi	Boron silicide	⁴Σ	C_∞v
303	BSi	Boron silicide	²Σ	C_∞v
304	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
305	C₂	Carbon diatomic	³Π_u	D_∞h
306	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
307	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
308	C₂⁺	carbon diatomic cation	²Π	D_∞h
309	SiC	silicon monocarbide	³Σ	C_∞v
310	SiC	silicon monocarbide	¹Σ	C_∞v
311	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
312	Si₂	Silicon diatomic	¹Σ_g	D_∞h
313	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
314	Si₂⁺	silcon diatomic cation	²Π	D_∞h
315	GeC	Germanium monocarbide	¹Σ	C_∞v
316	GeC	Germanium monocarbide
317	SiGe	Silicon Germanium
318	Ge₂	Germanium diatomic	³Σ_g	D_∞h
319	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
320	C₂H	Ethynyl radical	²Σ	C_∞v
321	C₂H	Ethynyl radical
322	C₂H^-	Ethynyl anion	¹Σ	C_∞v
323	C₂H⁺	Ethynyl cation	³Π	C_∞v
324	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
325	C₂H₂	Acetylene	¹Σ_g	D_∞h
326	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
327	C₂H₂⁺	acetylene cation
328	CCH₂	vinylidene	³B₂	C_2v
329	H₂CC^-	vinylidene anion
330	HCCH^-	acetylene anion
331	HCCH^-	acetylene anion
332	Si₂H₂	disilyne
333	Si₂H₂	disilyne
334	Si₂H₂	disilyne
335	Si₂H₂	disilyne
336	CH₃Li	methyl lithium	¹A₁	C_3v
337	CH₂BH	methyleneborane	¹A₁	C_2v
338	C₂H₃	vinyl	²A^'	C_s
339	C₂H₃^-	vinyl anion	¹A^'	C_s
340	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
341	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
342	C₂H₄	Ethylene	¹A_g	D_2h
343	C₂H₄^-	Ethylene anion	²B_2g	D_2h
344	C₂H₄^-	Ethylene anion	²A_g	C_2h
345	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
346	C₂H₄⁺	Ethylene cation	²B₃	D₂
347	CH₃CH	methylmethylene	³A^"	C_s
348	CH₂SiH₂	silaethylene	¹A₁	C_2v
349	Si₂H₄	Disilene
350	Si₂H₄	Disilene
351	Si₂H₄	Disilene
352	CH₃BH₂	methylborane	¹A^'	C_s
353	C₂H₅	Ethyl radical	²A^'	C_s
354	C₂H₅^-	Ethyl anion	¹A^'	C_s
355	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
356	C₂H₆	Ethane	¹A_1g	D_3d
357	C₂H₆	Ethane	¹A₁^'	D_3h
358	C₂H₆⁺	ethane cation	²B_g	C_2h
359	C₂H₆⁺	ethane cation	²A_g	C_i
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 cation	⁴Σ	C_∞v
366	LiP	Lithium monophosphide
367	LiP	Lithium monophosphide
368	BeN	Beryllium mononitride	⁴Σ	C_∞v
369	BeN	Beryllium mononitride	²Π	C_∞v
370	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
371	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
372	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
373	MgN	Magnesium Nitride
374	MgN	Magnesium Nitride
375	BN^-	boron nitride anion	²Σ	C_∞v
376	AlN^-	aluminum mononitride anion	²Σ	C_∞v
377	AlN⁺	aluminum mononitride cation	²Π	C_∞v
378	BP	Boron monophosphide	³Π	C_∞v
379	BP	Boron monophosphide	¹Σ	C_∞v
380	AlP	Aluminum monophosphide	³Σ	C_∞v
381	AlP	Aluminum monophosphide	³Π	C_∞v
382	AlP	Aluminum monophosphide	¹Σ	C_∞v
383	GaN	Gallium mononitride	³Π	C_∞v
384	GaN	Gallium mononitride	¹Σ	C_∞v
385	GaP	Gallium monophosphide	³Σ	C_∞v
386	GaP	Gallium monophosphide	¹Σ	C_∞v
387	GaAs	Gallium arsenide	³Π
388	GaAs	Gallium arsenide	¹Σ
389	BN	boron nitride	³Π	C_∞v
390	BN	boron nitride	¹Σ	C_∞v
391	BN⁺	boron nitride cation	²Π	C_∞v
392	AlN	Aluminum nitride	¹Σ	C_∞v
393	CN	Cyano radical	²Σ	C_∞v
394	CN^-	cyanide anion	¹Σ	C_∞v
395	CN⁺	Cyano cation	¹Σ	C_∞v
396	CP^-	carbon monophosphide anion	¹Σ	C_∞v
397	CP⁺	carbon monophosphide cation	³Σ	C_∞v
398	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
399	SiN^-	silicon mononitride anion	¹Σ	C_∞v
400	SiP	Silicon monophosphide	²Π	C_∞v
401	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
402	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
403	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
404	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
405	N₂	Nitrogen diatomic
406	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
407	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
408	PN	Phosphorus mononitride	¹Σ	C_∞v
409	PN^-	phosphorus nitride anion	²Π	C_∞v
410	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
411	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
412	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
413	AsN	Arsenic mononitride	¹Σ	C_∞v
414	AsP	Arsenic monophosphide	¹Σ	C_∞v
415	As₂	Arsenic diatomic	¹Σ_g	D_∞h
416	HNB	hydrogen nitrogen boron	²Σ	C_∞v
417	HNC	hydrogen isocyanide	¹Σ	C_∞v
418	HCN	Hydrogen cyanide	¹Σ	C_∞v
419	HCN^-	Hydrogen cyanide anion	²A^'	C_s
420	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
421	HNC⁺	hydrogen isocyanide cation
422	HCP	Phosphaethyne	¹Σ	C_∞v
423	HCP⁺	Phosphaethyne cation
424	NNH	Dinitrogen monohydride	²A^'	C_s
425	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
426	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
427	LiNH₂	lithium amide
428	HBNH	Boranimine	¹Σ	C_∞v
429	CNH₂	Aminomethylidyne radical	²B₂	C_2v
430	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
431	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
432	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
433	HCNH	methyleneazane	²A^'	CS cis
434	HCNH	methyleneazane	²A^'	CS trans
435	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
436	H₂NN	Isodiazene
437	N₂H₂	(E)-diazene	¹A_g	C_2h
438	N₂H₂	(Z)-Diazene	¹A₁	C_2v
439	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
440	CH₂NH	Methanimine	¹A^'	C_s
441	CH₂NH⁺	Methanimine cation
442	CHNH₂	aminomethylene
443	CHNH₂⁺	Aminocarbene cation
444	CH₂PH	Phosphaethene	¹A^'	C_s
445	BH₂NH₂	Boranamine
446	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
447	N₂H₄	Hydrazine	¹A	C₂
448	N₂H₄⁺	hydrazine cation	²A_G	C_2h
449	CH₃NH₂	methyl amine	¹A^'	C_s
450	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
451	CH₃PH₂	Methyl phosphine	¹A^'	C_s
452	SiH₃NH₂	Silane, amino
453	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
454	BH₃PH₃	borane phosphine
455	BH₃NH₃	borane ammonia	¹A₁	C_3v
456	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
457	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
458	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
459	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
460	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
461	N₂H₇⁺	ammonia ammonium dimer
462	LiO	lithium oxide	²Σ	C_∞v
463	LiO^-	lithium oxide anion	¹Σ	C_∞v
464	NaO	sodium monoxide	²Σ	C_∞v
465	NaO^-	sodium oxide anion	¹Σ	C_∞v
466	NaS	Sodium sulfide	²Π	C_∞v
467	CuO	Copper Monoxide	²Π	C_∞v
468	LiSe	Lithium monoselenide
469	BeO	beryllium oxide	¹Σ	C_∞v
470	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
471	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
472	MgO⁺	magnesium oxide cation	²Π	C_∞v
473	MgS^-	magnesium sulfide anion	²Σ	C_∞v
474	MgS⁺	magnesium sulfide cation	²Π	C_∞v
475	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
476	BO	boron monoxide	²Σ	C_∞v
477	BO^-	boron monoxide anion	¹Σ	C_∞v
478	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
479	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
480	BS^-	boron monosulfide anion	¹Σ	C_∞v
481	BS⁺	boron monosulfide cation	¹Σ	C_∞v
482	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
483	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
484	ScO	Scandium monoxide	²Σ	C_∞v
485	GaO	Gallium monoxide	²Σ	C_∞v
486	GaS	Gallium monosulfide
487	BO⁺	boron monoxide cation	¹Σ	C_∞v
488	CO	Carbon monoxide	¹Σ	C_∞v
489	CO	Carbon monoxide	³Π	C_∞v
490	CO^-	carbon monoxide anion	²Π	C_∞v
491	CO⁺	carbon monoxide cation	²Σ	C_∞v
492	CS	carbon monosulfide	¹Σ	C_∞v
493	CS^-	carbon monosulfide anion	²Π	C_∞v
494	CS⁺	carbon monosulfide cation	²Σ	C_∞v
495	SiO	Silicon monoxide	¹Σ	C_∞v
496	SiO^-	silicon monoxide anion	²Π	C_∞v
497	SiS	silicon monosulfide	¹Σ	C_∞v
498	SiS^-	silicon monosulfide anion	²Π	C_∞v
499	TiO	Titanium monoxide	³Δ	C_∞v
500	CSe	Carbon monoselenide	¹Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom 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 anion

²Π

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 anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

Methylidyne

⁴Σ^-

C_∞v

CH^-

methylidyne anion

³Σ

C_∞v

CH⁺

Methylidyne cation

¹Σ

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

100

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

101

CH₂

Methylene

³B₁

C_2v

102

CH₂

Methylene

³Σ_G

D_∞h

103

CH₂

Methylene

¹A₁

C_2v

104

CH₂^-

methylene anion

²B₁

C_2v

105

CH₂⁺

methylene cation

²A₁

C_2v

106

CH₂⁺

methylene cation

²Π

D_∞h

107

SiH₂

silicon dihydride

¹A₁

C_2v

108

SiH₂

silicon dihydride

³B₁

C_2v

109

SiH₂^-

silicon dihydride anion

²B₁

C_2v

110

GeH₂

germylene

¹A₁

C_2v

111

GeH₂^-

germylene anion

²B₁

C_2v

112

CH₃

Methyl radical

²A₁

D_3h

113

CH₃^-

methyl anion

¹A₁

C_3v

114

CH₃⁺

methyl cation

¹A₁^'

D_3h

115

SiH₃

Silyl radical

²A₁

C_3v

116

SiH₃^-

Silyl anion

¹A₁

C_3v

117

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

118

GeH₃

Germyl radical

²A₁

C_3v

119

GeH₃⁺

germyl cation

¹A₁^'

D_3h

120

CD₄

methane-d4

¹A₁

T_d

121

CH₂D₂

methane-d2

¹A₁

C_2v

122

CH₃D

methane-d

¹A₁

C_3v

123

CH₄

Methane

¹A₁

T_d

124

CH₄^-

Methane anion

²A₁

T_d

125

CH₄^-

Methane anion

²A₁

C_3v

126

CH₄⁺

Methane cation

²B₁

C_2v

127

CH₄⁺

Methane cation

²T₂

T_d

128

CHD₃

methane-d3

¹A₁

C_3v

129

SiH₂D₂

silane-d2

130

SiH₄

Silane

¹A₁

T_d

131

GeH₄

Germane

¹A₁

T_d

132

SiH₅⁺

Silane, protonated

133

Nitrogen atom

⁴S

K_h

134

Nitrogen atom

²D

K_h

135

N^-

Nitrogen atom anion

³S

K_h

136

N⁺

Nitrogen atom cation

³P

K_h

137

Phosphorus atom

⁴S

K_h

138

P^-

Phosphorus atom anion

³P

K_h

139

P⁺

Phosphorus atom cation

³P

K_h

140

Vanadium atom

⁴F

K_h

141

V⁺

Vanadium atom cation

⁵D

K_h

142

Arsenic atomic

⁴S

K_h

143

As^-

Arsenic anion

³P

K_h

144

As⁺

Arsenic cation

³P

K_h

145

Imidogen

¹Σ⁺

C_∞v

146

NH^-

Imidogen anion

²Π

C_∞v

147

NH⁺

imidogen cation

²Π

C_∞v

148

phosphorus monohydride

³Σ^-

C_∞v

149

phosphorus monohydride

¹Δ

C_∞v

150

PH^-

phosphorus monohydride anion

²Π

C_∞v

151

PH⁺

phosphorus monohydride cation

²Π

C_∞v

152

AsH

Arsenic monohydride

³Σ

C_∞v

153

AsH

Arsenic monohydride

¹Σ

C_∞v

154

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

155

NH₂

Amino radical

²B₁

C_2v

156

NH₂^-

amino anion

¹A₁

C_2v

157

NH₂⁺

Amino cation

³B₁

C_2v

158

NH₂⁺

Amino cation

¹A₁

C_2v

159

PH₂^-

Phosphino anion

¹A₁

C_2v

160

PH₂⁺

Phosphino cation

¹A₁

C_2v

161

AsH₂

Arsenic dihydride

²A₁

C_2v

162

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

163

NH₃

Ammonia

¹A₁

C_3v

164

NH₃^-

Ammonia anion

²A₁

C_3v

165

NH₃⁺

ammonia cation

²A₂^"

D_3h

166

PH₃

Phosphine

¹A₁

C_3v

167

PH₃⁺

Phosphine cation

²A₁

C_3v

168

AsH₃

Arsine

¹A₁

C_3v

169

AsH₃⁺

Arsine cation

²A₁

C_3v

170

AsH₄⁺

Arsonium

171

NH₄

Ammonium radical

172

NH₄⁺

ammonium cation

¹A₁

T_d

173

PH₄

Phosphoranyl radical

174

PH₄⁺

phosphonium cation

175

Oxygen atom

³S

K_h

176

O^-

Oxygen atom anion

²P

K_h

177

O⁺

Oxygen atom cation

⁴S

K_h

178

Sulfur atom

³P

K_h

179

Sulfur atom

180

S^-

Sulfur atom anion

²P

K_h

181

S⁺

Sulfur atom cation

⁴S

K_h

182

Selenium atom

³P

K_h

183

Se^-

Selenium atom anion

²P

K_h

184

Se⁺

Selenium atom cation

⁴S

K_h

185

Hydroxyl radical

²Π

C_∞v

186

OH^-

hydroxide anion

¹Σ

C_∞v

187

OH⁺

hydoxyl cation

³Σ

C_∞v

188

OH⁺

hydoxyl cation

¹Σ

C_∞v

189

Mercapto-d

²Π

C_∞v

190

Mercapto radical

²Π

C_∞v

191

HS^-

mercapto anion

¹Σ

C_∞v

192

HS⁺

sulfur monohydride cation

³Σ

C_∞v

193

CrH

Chromium hydride

⁶Σ

C_∞v

194

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

195

HSe

Selenium monohydride

²Π

C_∞v

196

HSe^-

selenium monohydride anion

¹Σ

C_∞v

197

HSe⁺

selenium monohydride cation

³Σ

C_∞v

198

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

199

D₂O

Deuterium oxide

¹A₁

C_2v

200

H₂O

Water

¹A₁

C_2v

201

H₂O^-

water anion

²A₁

C_2v

202

H₂O^-

water anion

²A^'

C_s

203

H₂O⁺

water cation

²B₁

C_2v

204

HDO

Water-d1

¹A₁

C_2v

205

H₂S

Hydrogen sulfide

¹A₁

C_2v

206

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

207

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

208

H₂Se

Hydrogen selenide

¹A₁

C_2v

209

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

210

H₃O⁺

hydronium cation

¹A₁

C_3v

211

H₃S⁺

Sulfonium cation

¹A₁

C_3v

212

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

213

Fluorine atom

²P

K_h

214

F^-

Fluorine atom anion

¹S

K_h

215

F⁺

Fluorine atom cation

³S

K_h

216

F⁺

Fluorine atom cation

¹D

K_h

217

Chlorine atom

²P

K_h

218

Cl^-

Chlorine atom anion

¹S

K_h

219

Cl⁺

Chlorine atom cation

³P

K_h

220

Cl⁺

Chlorine atom cation

¹D

K_h

221

Bromine atom

²P

K_h

222

Br^-

Bromine atom anion

¹S

K_h

223

Hydrofluoric acid-d

¹Σ

C_∞v

224

Hydrogen fluoride

¹Σ

C_∞v

225

HF^-

hydrogen fluoride anion

²Σ

C_∞v

226

HF⁺

hydrogen fluoride cation

²Π

C_∞v

227

HCl

Hydrogen chloride

¹Σ

C_∞v

228

HCl^-

hydrogen chloride anion

²Σ

C_∞v

229

HCl⁺

hydrogen chloride cation

²Π

C_∞v

230

HBr

hydrogen bromide

¹Σ

C_∞v

231

HBr^-

hydrogen bromide anion

²Σ

C_∞v

232

HBr⁺

hydrogen bromide cation

²Π

C_∞v

233

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

234

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

235

Neon atom

¹S

K_h

236

Neon atom

237

Ne^-

Neon atom anion

²S

K_h

238

Ne⁺

Neon atom cation

²P

K_h

239

Argon atom

¹S

K_h

240

Ar^-

Argon atom anion

²S

K_h

241

Ar⁺

Argon atom cation

²P

K_h

242

Krypton atom

¹S

K_h

243

Kr⁺

Krypton cation

²P

K_h

244

HeLi⁺

Helium Lithium cation

245

NeH

neon hydrogen

²Σ

C_∞v

246

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

247

ArH⁺

Argon hydride cation

¹Σ

C_∞v

248

KrH⁺

Protonated Krypton

¹Σ

C_∞v

249

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

250

Li₂

Lithium diatomic

¹Σ_g

D_∞v

251

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

252

NaLi

lithium sodium

¹Σ

C_∞v

253

NaLi^-

lithium sodium anion

²Σ

C_∞v

254

Na₂

Sodium diatomic

¹Σ_g

D_∞h

255

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

256

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

257

LiBe

Lithium Beryllium

²Σ

C_∞v

258

LiMg

Lithium magnesium

²Σ

C_∞v

259

NaMg

Sodium Magnesium

²Σ

C_∞v

260

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

261

Be₂

Beryllium diatomic

³Π_g

D_∞h

262

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

263

BeMg

Beryllium Magnesium

¹Σ

C_∞v

264

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

265

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

266

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

267

LiB

Lithium boride

³Π

C_∞v

268

LiAl

Lithium Aluminum

269

NaAl

Sodium aluminum

¹Σ

C_∞v

270

BeB

Beryllium monoboride

²Π

C_∞v

271

B₂

Boron diatomic

³Σ_g

D_∞h

272

B₂

Boron diatomic

¹Σ_g

D_∞h

273

B₂

Boron diatomic

⁵Σ_u

D_∞h

274

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

275

B₂⁺

Boron diatomic cation

²Π

D_∞h

276

BAl

Boron Aluminum

³Σ

C_∞v

277

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

278

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

279

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

280

BGa

Boron Gallium

³Σ

C_∞v

281

AlGa

Aluminum Gallium

³Σ

C_∞v

282

AlGa

Aluminum Gallium

¹Σ

C_∞v

283

Ga₂

Gallium diatomic

³P_iu

284

HBBH

Diborane(2)

³Σ_G

D_∞h

285

LiBH₄

Lithium borohydride

¹A₁

C_3v

286

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

287

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

288

B₂H₆

Diborane

¹A_g

D_2h

289

B₂H₆⁺

Diborane cation

290

Al₂H₆

dialane

¹A_G

D_2h

291

Ga₂H₆

digallane

¹A_G

D_2h

292

LiC

Lithium Carbide

⁴Σ

C_∞v

293

BeC

Beryllium Carbide

³Σ^-

C_∞v

294

BeC

Beryllium Carbide

295

boron monocarbide

⁴Σ^-

C_∞v

296

boron monocarbide

²Π

C_∞v

297

BC^-

boron monocarbide anion

³Π_u

C_∞v

298

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

299

BC⁺

boron monocarbide cation

³Σ

C_∞v

300

BC⁺

boron monocarbide cation

¹Σ

C_∞v

301

AlC

Aluminum carbide

⁴Σ

C_∞v

302

BSi

Boron silicide

⁴Σ

C_∞v

303

BSi

Boron silicide

²Σ

C_∞v

304

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

305

C₂

Carbon diatomic

³Π_u

D_∞h

306

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

307

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

308

C₂⁺

carbon diatomic cation

²Π

D_∞h

309

SiC

silicon monocarbide

³Σ

C_∞v

310

SiC

silicon monocarbide

¹Σ

C_∞v

311

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

312

Si₂

Silicon diatomic

¹Σ_g

D_∞h

313

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

314

Si₂⁺

silcon diatomic cation

²Π

D_∞h

315

GeC

Germanium monocarbide

¹Σ

C_∞v

316

GeC

Germanium monocarbide

317

SiGe

Silicon Germanium

318

Ge₂

Germanium diatomic

³Σ_g

D_∞h

319

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

320

C₂H

Ethynyl radical

²Σ

C_∞v

321

C₂H

Ethynyl radical

322

C₂H^-

Ethynyl anion

¹Σ

C_∞v

323

C₂H⁺

Ethynyl cation

³Π

C_∞v

324

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

325

C₂H₂

Acetylene

¹Σ_g

D_∞h

326

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

327

C₂H₂⁺

acetylene cation

328

CCH₂

vinylidene

³B₂

C_2v

329

H₂CC^-

vinylidene anion

330

HCCH^-

acetylene anion

331

HCCH^-

acetylene anion

332

Si₂H₂

disilyne

333

Si₂H₂

disilyne

334

Si₂H₂

disilyne

335

Si₂H₂

disilyne

336

CH₃Li

methyl lithium

¹A₁

C_3v

337

CH₂BH

methyleneborane

¹A₁

C_2v

338

C₂H₃

vinyl

²A^'

C_s

339

C₂H₃^-

vinyl anion

¹A^'

C_s

340

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

341

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

342

C₂H₄

Ethylene

¹A_g

D_2h

343

C₂H₄^-

Ethylene anion

²B_2g

D_2h

344

C₂H₄^-

Ethylene anion

²A_g

C_2h

345

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

346

C₂H₄⁺

Ethylene cation

²B₃

D₂

347

CH₃CH

methylmethylene

³A^"

C_s

348

CH₂SiH₂

silaethylene

¹A₁

C_2v

349

Si₂H₄

Disilene

350

Si₂H₄

Disilene

351

Si₂H₄

Disilene

352

CH₃BH₂

methylborane

¹A^'

C_s

353

C₂H₅

Ethyl radical

²A^'

C_s

354

C₂H₅^-

Ethyl anion

¹A^'

C_s

355

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

356

C₂H₆

Ethane

¹A_1g

D_3d

357

C₂H₆

Ethane

¹A₁^'

D_3h

358

C₂H₆⁺

ethane cation

²B_g

C_2h

359

C₂H₆⁺

ethane cation

²A_g

C_i

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 cation

⁴Σ

C_∞v

366

LiP

Lithium monophosphide

367

LiP

Lithium monophosphide

368

BeN

Beryllium mononitride

⁴Σ

C_∞v

369

BeN

Beryllium mononitride

²Π

C_∞v

370

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

371

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

372

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

373

MgN

Magnesium Nitride

374

MgN

Magnesium Nitride

375

BN^-

boron nitride anion

²Σ

C_∞v

376

AlN^-

aluminum mononitride anion

²Σ

C_∞v

377

AlN⁺

aluminum mononitride cation

²Π

C_∞v

378

Boron monophosphide

³Π

C_∞v

379

Boron monophosphide

¹Σ

C_∞v

380

AlP

Aluminum monophosphide

³Σ

C_∞v

381

AlP

Aluminum monophosphide

³Π

C_∞v

382

AlP

Aluminum monophosphide

¹Σ

C_∞v

383

GaN

Gallium mononitride

³Π

C_∞v

384

GaN

Gallium mononitride

¹Σ

C_∞v

385

GaP

Gallium monophosphide

³Σ

C_∞v

386

GaP

Gallium monophosphide

¹Σ

C_∞v

387

GaAs

Gallium arsenide

³Π

388

GaAs

Gallium arsenide

¹Σ

389

boron nitride

³Π

C_∞v

390

boron nitride

¹Σ

C_∞v

391

BN⁺

boron nitride cation

²Π

C_∞v

392

AlN

Aluminum nitride

¹Σ

C_∞v

393

Cyano radical

²Σ

C_∞v

394

CN^-

cyanide anion

¹Σ

C_∞v

395

CN⁺

Cyano cation

¹Σ

C_∞v

396

CP^-

carbon monophosphide anion

¹Σ

C_∞v

397

CP⁺

carbon monophosphide cation

³Σ

C_∞v

398

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

399

SiN^-

silicon mononitride anion

¹Σ

C_∞v

400

SiP

Silicon monophosphide

²Π

C_∞v

401

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

402

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

403

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

404

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

405

N₂

Nitrogen diatomic

406

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

407

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

408

Phosphorus mononitride

¹Σ

C_∞v

409

PN^-

phosphorus nitride anion

²Π

C_∞v

410

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

411

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

412

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

413

AsN

Arsenic mononitride

¹Σ

C_∞v

414

AsP

Arsenic monophosphide

¹Σ

C_∞v

415

As₂

Arsenic diatomic

¹Σ_g

D_∞h

416

HNB

hydrogen nitrogen boron

²Σ

C_∞v

417

HNC

hydrogen isocyanide

¹Σ

C_∞v

418

HCN

Hydrogen cyanide

¹Σ

C_∞v

419

HCN^-

Hydrogen cyanide anion

²A^'

C_s

420

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

421

HNC⁺

hydrogen isocyanide cation

422

HCP

Phosphaethyne

¹Σ

C_∞v

423

HCP⁺

Phosphaethyne cation

424

NNH

Dinitrogen monohydride

²A^'

C_s

425

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

426

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

427

LiNH₂

lithium amide

428

HBNH

Boranimine

¹Σ

C_∞v

429

CNH₂

Aminomethylidyne radical

²B₂

C_2v

430

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

431

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

432

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

433

HCNH

methyleneazane

²A^'

CS cis

434

HCNH

methyleneazane

²A^'

CS trans

435

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

436

H₂NN

Isodiazene

437

N₂H₂

(E)-diazene

¹A_g

C_2h

438

N₂H₂

(Z)-Diazene

¹A₁

C_2v

439

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

440

CH₂NH

Methanimine

¹A^'

C_s

441

CH₂NH⁺

Methanimine cation

442

CHNH₂

aminomethylene

443

CHNH₂⁺

Aminocarbene cation

444

CH₂PH

Phosphaethene

¹A^'

C_s

445

BH₂NH₂

Boranamine

446

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

447

N₂H₄

Hydrazine

¹A

C₂

448

N₂H₄⁺

hydrazine cation

²A_G

C_2h

449

CH₃NH₂

methyl amine

¹A^'

C_s

450

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

451

CH₃PH₂

Methyl phosphine

¹A^'

C_s

452

SiH₃NH₂

Silane, amino

453

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

454

BH₃PH₃

borane phosphine

455

BH₃NH₃

borane ammonia

¹A₁

C_3v

456

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

457

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

458

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

459

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

460

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

461

N₂H₇⁺

ammonia ammonium dimer

462

LiO

lithium oxide

²Σ

C_∞v

463

LiO^-

lithium oxide anion

¹Σ

C_∞v

464

NaO

sodium monoxide

²Σ

C_∞v

465

NaO^-

sodium oxide anion

¹Σ

C_∞v

466

NaS

Sodium sulfide

²Π

C_∞v

467

CuO

Copper Monoxide

²Π

C_∞v

468

LiSe

Lithium monoselenide

469

BeO

beryllium oxide

¹Σ

C_∞v

470

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

471

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

472

MgO⁺

magnesium oxide cation

²Π

C_∞v

473

MgS^-

magnesium sulfide anion

²Σ

C_∞v

474

MgS⁺

magnesium sulfide cation

²Π

C_∞v

475

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

476

boron monoxide

²Σ

C_∞v

477

BO^-

boron monoxide anion

¹Σ

C_∞v

478

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

479

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

480

BS^-

boron monosulfide anion

¹Σ

C_∞v

481

BS⁺

boron monosulfide cation

¹Σ

C_∞v

482

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

483

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

484

ScO

Scandium monoxide

²Σ

C_∞v

485

GaO

Gallium monoxide

²Σ

C_∞v

486

GaS

Gallium monosulfide

487

BO⁺

boron monoxide cation

¹Σ

C_∞v

488

Carbon monoxide

¹Σ

C_∞v

489

Carbon monoxide

³Π

C_∞v

490

CO^-

carbon monoxide anion

²Π

C_∞v

491

CO⁺

carbon monoxide cation

²Σ

C_∞v

492

carbon monosulfide

¹Σ

C_∞v

493

CS^-

carbon monosulfide anion

²Π

C_∞v

494

CS⁺

carbon monosulfide cation

²Σ

C_∞v

495

SiO

Silicon monoxide

¹Σ

C_∞v

496

SiO^-

silicon monoxide anion

²Π

C_∞v

497

SiS

silicon monosulfide

¹Σ

C_∞v

498

SiS^-

silicon monosulfide anion

²Π

C_∞v

499

TiO

Titanium monoxide

³Δ

C_∞v

500

CSe

Carbon monoselenide

¹Σ

C_∞v

501

CSe^-

Carbon monoselenide anion

²Π

C_∞v

502

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

503

GeO

Germanium monoxide

¹Σ

C_∞v

504

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

505

GeS

Germanium monosulfide

¹Σ

C_∞v

506

SiSe

Silicon Monoselenide

507

SiSe⁺

Silicon Monoselenide cation

508

GeSe

Germanium monoselenide

509

Nitric oxide

²Π

C_∞v

510

NO^-

nitric oxide anion

³Σ

C_∞v

511

NO^-

nitric oxide anion

¹Δ

C_∞v

512

NO⁺

nitric oxide cation

¹Σ

C_∞v

513

Mononitrogen monosulfide

²Π

C_∞v

514

NS^-

nitrogen sulfide anion

³Σ

C_∞v

515

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

516

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

517

Phosphorus monoxide

²Π

C_∞v

518

PO^-

phosphorus monoxide anion

³Σ

C_∞v

519

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

520

phosphorus sulfide

²Σ

C_∞v

521

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

522

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

523

Vanadium monoxide

⁴Σ^-

524

AsO

Arsenic monoxide

²Π

C_∞v

525

NSe

Nitrogen monoselenide

²Π

C_∞v

526

AsS

Arsenic monosulfide

²Π

C_∞v

527

PSe

Phosphorus monoselenide

²Π

C_∞v

528

AsSe

Arsenic monoselenide

²Π

C_∞v

529

O₂

Oxygen diatomic

³Σ_g

D_∞h

530

O₂

Oxygen diatomic

¹Δ_g

D_∞h

531

O₂^-

oxygen diatomic anion

²Π

D_∞h

532

O₂^--

dioxygen dianion

533

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

534

Sulfur monoxide

³Σ

C_∞v

535

Sulfur monoxide

¹Σ

C_∞v

536

SO^-

sulfur monoxide anion

²Π

C_∞v

537

SO⁺

sulfur monoxide cation

²Π

C_∞v

538

S₂

Sulfur diatomic

³Σ_g

D_∞h

539

S₂

Sulfur diatomic

¹Σ

D_∞h

540

S₂^-

sulfur diatomic anion

²Π

D_∞h

541

S₂⁺

sulfur diatomic cation

²Π

D_∞h

542

SeO

Selenium monoxide

³Σ

C_∞v

543

SeO

Selenium monoxide

¹?

C_∞v

544

SeO^-

selenium monoxide anion

²Π

C_∞v

545

SeO⁺

selenium monoxide cation

²Π

C_∞v

546

SeS^-

selenium monosulfide anion

²Π

C_∞v

547

SeS⁺

selenium monosulfide cation

²Π

C_∞v

548

Se₂

Selenium diatomic

³Σ_g

D_∞h

549

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

550

Se₂^-

selenium diatomic anion

²Π

D_∞h

551

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

552

LiOH

lithium hydroxide

¹Σ

C_∞v

553

BeOH

beryllium monohydroxide

²A^'

C_s

554

BeOH

beryllium monohydroxide

²Σ

C_∞v

555

HBO

Boron hydride oxide

¹Σ

C_∞v

556

HBS

hydrogen boron sulfide

¹Σ

C_∞v

557

COH

Hydroxymethylidyne

558

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

559

HCO

Formyl radical

²A^'

C_s

560

HCO^-

formyl anion

¹A^'

C_s

561

HCO⁺

Formyl cation

¹Σ

C_∞v

562

HCS^-

Thioformyl anion

¹A^'

C_s

563

HNO

Nitrosyl hydride

¹A^'

C_s

564

HNO^-

Nitrosyl hydride anion

²A^"

C_s

565

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

566

NOH

Hydroxyimidogen

³A^"

C_s

567

NOH⁺

O-protonated nitric oxide

²A^'

C_s

568

HNS

Sulfur imide

¹A^'

C_s

569

HNS^-

Sulfur imide anion

²A

C_s

570

HO₂

Hydroperoxy radical

²A^"

C_s

571

HO₂^-

Hydroperoxy anion

¹A^'

C_s

572

HO₂⁺

Hydroperoxy cation

³A^"

C_s

573

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

574

HSO⁺

Sulfur Monoxide, S-protonated

575

SOH

Sulfur Hydroxide

576

SOH⁺

Sulfur Monoxide, protonated

577

HS₂

Thiosulfeno radical

²A^"

C_s

578

H₂CO

Formaldehyde

¹A₁

C_2v

579

H₂CO^-

formaldehyde anion

²A^'

C_s

580

H₂CO^-

formaldehyde anion

581

H₂CO⁺

formaldehyde cation

²B₂

C_2v

582

HOCH

hydroxycarbene

¹A^'

CS trans

583

HOCH

hydroxycarbene

¹A^'

CS cis

584

H₂CS

Thioformaldehyde

¹A₁

C_2v

585

H₂CS^-

thioformaldehyde anion

586

H₂CS^-

thioformaldehyde anion

587

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

588

H₂CSe

Selenoformaldehyde

589

H₂NO

nitroxide

²B₁

C_2v

590

H₂NO

nitroxide

²A^'

C_s

591

H₂O₂

Hydrogen peroxide

¹A

C₂

592

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

593

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

594

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

595

H₂OO

water oxide

596

HOSH

hydrogen thioperoxide

597

H₂S₂

Disulfane

¹A

C₂

598

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

599

H₂Se₂

hydrogen diselenide

600

CH₂OH

Hydroxymethyl radical

²A

C₁

601

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

602

CH₃O^-

methoxy anion

¹A₁

C_3v

603

CH₃O⁺

Methoxy cation

³A₁

C_3v

604

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

605

NH₂OH

hydroxylamine

¹A^'

C_s

606

NH₂OH⁺

Hydroxylamine cation

607

NH₃O

Ammonia Oxide

¹A₁

C_3v

608

H₂POH

Phosphinous acid

¹A₁^'

CS trans

609

H₂POH

Phosphinous acid

¹A₁^'

CS cis

610

H₃PO

Phosphine oxide

¹A₁

C_3v

611

NH₂SH

Thiohydroxylamine

612

NH₂SH

Thiohydroxylamine

613

NH₃S

sulfidoazane

614

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

615

CH₃OH

Methyl alcohol

¹A^'

C_s

616

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

617

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

618

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

619

CH₃SH

Methanethiol

¹A^'

C_s

620

CH₃SH⁺

Methanethiol cation

²A^"

C_s

621

SiH₃OH

silanol

622

CH₃SeH

Methane selenol

¹A^'

C_s

623

NH₂OH₂⁺

protonated hydroxylamine

624

NH₃OH⁺

N-protonated hydroxylamine

625

H₂OH₂O

water dimer

¹A^'

C_s

626

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

627

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

628

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

629

LiF

lithium fluoride

¹Σ

C_∞v

630

LiCl

lithium chloride

¹Σ

C_∞v

631

NaF

sodium fluoride

¹Σ

C_∞v

632

NaF⁺

sodium fluoride cation

²Σ

C_∞v

633

CuF

Copper monofluoride

¹Σ

C_∞v

634

LiBr

Lithium Bromide

¹Σ

C_∞v

635

NaBr

Sodium Bromide

¹Σ

C_∞v

636

NaBr^-

sodium bromide anion

²Σ

C_∞v

637

NaBr⁺

sodium bromide cation

²Π

C_∞v

638

LiF^-

lithium fluoride anion

²Σ

C_∞v

639

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

640

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

641

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

642

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

643

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

644

TiCl

Titanium Monochloride

⁴Σ

C_∞v

645

ZnF

Zinc monofluoride

²Σ

C_∞v

646

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

647

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

648

Boron monofluoride

¹Σ

C_∞v

649

BF^-

Boron monofluoride anion

²Π

C_∞v

650

BF⁺

Boron monofluoride cation

²Σ

C_∞v

651

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

652

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

653

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

654

BCl^-

boron monochloride anion

²Π

C_∞v

655

BCl⁺

boron monochloride cation

²Σ

C_∞v

656

AlCl

Aluminum monochloride

¹Σ

C_∞v

657

AlCl^-

aluminum monochloride anion

²Π

C_∞v

658

ScF

Scandium monofluoride

¹Σ

C_∞v

659

BBr

Boron monobromide

¹Σ

C_∞v

660

GaF

Gallium monofluoride

¹Σ

C_∞v

661

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

662

AlBr

Aluminum monobromide

663

GaCl

Gallium monochloride

¹Σ_G

C_∞v

664

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

665

GaBr

Gallium monobromide

666

Fluoromethylidyne

²Π

C_∞v

667

CF^-

carbon monofluoride anion

³Σ

C_∞v

668

CF^-

carbon monofluoride anion

¹Σ

C_∞v

669

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

670

CCl^-

carbon monochloride anion

³Σ

C_∞v

671

SiF

silicon monofluoride

²Π

C_∞v

672

SiF^-

silicon monofluoride anion

³Σ

C_∞v

673

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

674

SiCl

Clorosilylidyne

²Π

C_∞v

675

SiCl^-

silicon monochloride anion

³Σ

C_∞v

676

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

677

CBr

Carbon monobromide

²Π

C_∞v

678

GeF

Germanium monofluoride

²Π

C_∞v

679

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

680

GeCl

Germanium monochloride

²Π

C_∞v

681

GeCl⁺

Germanium monochloride cation

682

SiBr

Silicon monobromide

²Π

C_∞v

683

SiBr⁺

Silicon monobromide cation

684

nitrogen fluoride

¹Σ

C_∞v

685

NF^-

nitrogen monofluorine anion

²Π

C_∞v

686

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

687

NCl

nitrogen monochloride

³Σ

C_∞v

688

NCl

nitrogen monochloride

¹Σ

C_∞v

689

NCl^-

nitrogen monochloride anion

²Π

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

¹Σ

C_∞v

694

PCl^-

phosphorus monochloride anion

²Π

C_∞v

695

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

696

AsF

Arsenic monofluoride

³Σ

C_∞v

697

AsF

Arsenic monofluoride

¹Δ

C_∞v

698

NBr

nitrogen monobromide

³Σ^-

C_∞v

699

AsCl

Arsenic monochloride

³Σ

C_∞v

700

PBr

Phosphorus monobromide

701

Oxygen monofluoride

²Π

C_∞v

702

FO^-

flourine oxide anion

¹Σ

C_∞v

703

FO⁺

fluorine monoxide cation

³Σ

C_∞v

704

ClO

Monochlorine monoxide

²Π

C_∞v

705

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

706

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

707

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

708

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

709

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

710

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

711

SCl

sulfur monochloride

²Π

C_∞v

712

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

713

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

714

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

715

BrO

Bromine monoxide

²Π

C_∞v

716

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

717

BrO⁺

Bromine monoxide cation

718

SeF

Selenium monofluoride

²Π

C_∞v

719

SBr

Sulfur monobromide radical

720

SBr⁺

Sulfur monobromide cation

721

SeCl

Selenium monochloride

²Π

C_∞v

722

SeBr

Selenium monobromide

723

BrCl

Bromine monochloride

¹Σ

C_∞v

724

F₂

Fluorine diatomic

¹Σ_g

D_∞h

725

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

726

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

727

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

728

ClF^-

clorine monofluoride anion

²Σ

C_∞v

729

ClF⁺

clorine monofluoride cation

²Π

C_∞v

730

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

731

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

732

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

733

BrF

Bromine monofluoride

¹Σ

C_∞v

734

BrF^-

bromine fluoride anion

²Σ

C_∞v

735

BrF⁺

bromine fluoride cation

²Π

C_∞v

736

BrCl^-

bromine chloride anion

²Σ

C_∞v

737

BrCl⁺

bromine chloride cation

²Π

C_∞v

738

Br₂

Bromine diatomic

¹Σ_g

D_∞h

739

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

740

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

741

HCF

Fluoromethylene

¹A^'

C_s

742

HCF

Fluoromethylene

³A^"

C_s

743

HCCl

Chloromethylene

¹A^'

C_s

744

HCCl

Chloromethylene

³A^"

C_s

745

HSiF

fluorosilylene

746

HSiCl

Chlorosilylene

747

HSiBr

monobromosilylene

748

CHBr

bromomethylene

¹A^'

C_s

749

CHBr

bromomethylene

³A^"

C_s

750

HOF

Hypofluorous acid

¹A^'

C_s

751

HOCl

hypochlorous acid

¹A^'

C_s

752

HOCl⁺

hypochlorous acid cation

753

HOBr

Hypobromous acid

¹A^'

C_s

754

HOBr⁺

Hypobromous acid cation

²A^"

C_s

755

F₂H⁺

Fluorine, protonated

¹A^'

C_s

756

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

757

ClFH⁺

Chlorine fluoride, F-protonated

758

FClH⁺

Chlorine fluoride, Cl-protonated

759

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

760

CH₂Br

bromomethyl radical

²A^'

C_s

761

CH₂Br

bromomethyl radical

762

CH₂F

fluoromethyl radical

²A

C_s

763

CH₂F⁺

fluoromethyl cation

764

CH₂Cl⁺

chloromethyl cation

765

CH₂Cl

chloromethyl radical

²A^'

C_s

766

CH₂Cl

chloromethyl radical

²B₁

C_2v

767

NH₂F

monofluoroamine

¹A^'

C_s

768

NH₂Cl

chloramine

¹A^'

C_s

769

CH₃F⁺

methyl fluoride cation

770

CD₃F

methylfluoride-d3

¹A₁

C_3v

771

CH₃F

Methyl fluoride

¹A₁

C_3v

772

CD₃Cl

methyl chloride d3

¹A₁

C_3v

773

CH₃Cl

Methyl chloride

¹A₁

C_3v

774

CH₃Cl⁺

Methyl chloride cation

775

SiH₃F

monofluorosilane

¹A₁

C_3v

776

SiH₃Cl

chlorosilane

¹A₁

C₁

777

CH₃Br

methyl bromide

¹A₁

C_3v

778

GeH₃F

monofluorogermane

779

GeH₃Cl

monochlorogermane

780

SiH₃Br

bromosilane

¹A₁

C_3v

781

NH₃Cl⁺

protonated monochloroammonia

782

CH₃ClH⁺

methyl chloride, protonated

783

NH₄Cl

Ammonium chloride

784

LiNe⁺

Lithium Neon cation

785

Ne₂

Neon diatomic

¹Σ_g

D_∞h

786

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

787

Ar₂

Argon diatomic

¹S_g

D_∞h

788

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

789

Li₃

Lithium trimer

²B₂

C_2v

790

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

791

C₃

carbon trimer

¹Σ_g

D_∞h

792

C₃

carbon trimer

¹A₁

C_2v

793

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

794

SiC₂

Silicon dicarbide

795

C₃H₃

cyclopropenyl radical

²A^'

C_s

796

C₃H₃^-

Propargyl anion

¹A^'

C_s

797

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

798

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

799

C₃H₄

cyclopropene

¹A₁

C_2v

800

CH₂CCH₂

allene

¹A₁

D_2d

801

CH₃CCH

propyne

¹A^'

C_3v

802

C₃H₅

Allyl radical

²A₂

C_2v

803

C₃H₅

Allyl radical

²A^"

C_s

804

C₃H₅⁺

Allyl cation

¹A₁

C_2v

805

CH₃CHCH

1-propenyl radical

²A^'

C_s

806

C₃H₆

Cyclopropane

¹A₁^'

D_3h

807

CH₂CHCH₃

Propene

¹A^'

C_s

808

C₃H₇

n-Propyl radical

²A^"

C₁

809

C₃H₇⁺

cyclopropane, protonated

810

CH₃CHCH₃

Isopropyl radical

²A

C₂

811

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

812

C₃H₈

Propane

¹A₁

C_2v

813

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

814

Si₃H₈

trisilane

815

LiCN

lithium cyanide

¹Σ

C*V LiCN

816

LiCN

lithium cyanide

¹A^'

C_s

817

LiCN

lithium cyanide

¹Σ

C*V LiNC

818

NaCN

Sodium Cyanide

¹Σ

C_∞v

819

NaCN

Sodium Cyanide

¹A

C_s

820

NaCN

Sodium Cyanide

¹Σ

C_∞v

821

ZnCN

Zinc monocyanide

²Σ

C_∞v

822

ZnNC

Zinc isocyanide

²Σ

C_∞v

823

AlCN

Aluminum monocyanide

824

AlNC

Aluminum isocyanide

825

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

826

CNN

Diazocarbene

827

NCN

Cyanoimidogen

³Σ_g

D_∞h

828

NCN

Cyanoimidogen

¹Σ_g

D_∞h

829

N₃

azide radical

²Π_g

D_∞h

830

N₃⁺

azide cation

³Σ_g

D_∞h

831

N₃⁺

azide cation

³Σ

C_∞v

832

HCCN

cyanomethylene

³A^"

C_s

833

HCCN

cyanomethylene

³Σ

C_∞v

834

HCCN

cyanomethylene

835

HN₃

hydrogen azide

¹A^'

C_s

836

HN₃⁺

Hydrazoic acid cation

837

HNCNH

diiminomethane

¹A

C₂

838

CH₂N₂

diazirine

¹A₁

C_2v

839

CH₂NN

diazomethane

¹A₁

C_2v

840

NH₂CN

cyanamide

¹A^'

C_s

841

NH₂CN

cyanamide

¹A₁

C_2v

842

HNNNH⁺

1,2-Triazadienium

843

NH₂NN⁺

hydrazoic acid, protonated

844

CH₃CN

Acetonitrile

¹A₁

C_3v

845

CH₃CN^-

acetonitrile anion

²E

C_3v

846

CH₃CN^-

acetonitrile anion

²A^'

C_s

847

CH₃CN⁺

Acetonitrile cation

²E

C_3v

848

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

849

CH₃NC

methyl isocyanide

¹A₁

C_3v

850

CHNCH₂

2H-Azirine

851

CHNHCH

1H-Azirine

852

H₂CCNH

Ethenimine

853

H₂CNCH

methyleneaminomethylene

854

HCCNH₂

Ethynamine

855

HCNCH₂⁺

2H-Azirine cation

856

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

857

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

858

NH₂CNH⁺

cyanamide, cn protonated

859

NH₃CN⁺

cyanamide, amine protonated

860

CH₂CHNH

vinylazine

²A^"

CS cis

861

CH₂CHNH

vinylazine

²A^"

CS trans

862

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

863

CH₂CHNH₂

aminoethene

¹A

C₁

864

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

865

CH₃CHNH

ethanimine

¹A^'

CS NH up

866

CH₃CHNH

ethanimine

¹A^'

CS NH down

867

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

868

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

869

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

870

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

871

CH₃CH₂NH₂

Ethylamine

872

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

873

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

874

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

875

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

876

Li₂O

dilithium oxide

¹Σ_g

D_∞h

877

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

878

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

879

Li₂S

dilithium sulfide

¹A₁

C_2v

880

Na₂O

disodium monoxide

¹Σ_g

Linear

881

Na₂O

disodium monoxide

¹A₁

C_2v

882

Na₂S

Sodium sulfide

883

Na₂S

Sodium sulfide

884

LiO₂

Lithium dioxide

885

NaO₂

Sodium superoxide

886

CCO

Dicarbon monoxide

³Σ

C_∞v

887

CCO

Dicarbon monoxide

¹Π

C_∞v

888

CNO^-

fulminate

¹Σ

C_∞v

889

NCO

isocyanato radical

²Π

C_∞v

890

NCO^-

cyanate

¹Σ

C_∞v

891

SCN

thiocyanato radical

²Π

C_∞v

892

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

893

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

894

N₂O

Nitrous oxide

¹Σ

C_∞v

895

N₂O^-

Nitrous oxide anion

²A^'

C_s

896

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

897

NNS

Nitrogen sulfide

¹Σ

C_∞v

898

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

899

CO₂

Carbon dioxide

¹Σ_g

D_∞h

900

CO₂^-

Carbon dioxide anion

²A₁

C_2v

901

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

902

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

903

OCS

Carbonyl sulfide

¹Σ

C_∞v

904

CS₂

Carbon disulfide

¹Σ_g

D_∞h

905

CS₂^-

Carbon disulfide anion

²A₁

C_2v

906

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

907

TiO₂

Titanium dioxide

¹A₁

C_2v

908

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

909

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

910

OCSe

Carbonyl selenide

¹Σ

C_∞v

911

SCSe

Carbon sulfide selenide

912

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

913

CSe₂

Carbon diselenide

¹A₁

D_∞h

914

NO₂

Nitrogen dioxide

²A₁

C_2v

915

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

916

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

917

NSO

sulfinyl amidogen

918

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

919

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

920

SNO

Nitrogen oxide sulfide

921

AsO₂

Aresenic dioxide

²A₁

C_2v

922

O₃

Ozone

¹A₁

C_s

923

O₃^-

Ozone anion

²B₁

C_2v

924

O₃⁺

Ozone cation

²A₁

C_2v

925

SO₂

Sulfur dioxide

¹A₁

C_2v

926

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

927

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

928

SSO

Disulfur monoxide

¹A^'

C_s

929

S₃

Sulfur trimer

¹A₁

C_2v

930

S₃

Sulfur trimer

931

S₃^-

Sulfur trimer anion

²B₁

C_2v

932

S₃⁺

Sulfur trimer cation

²B₂

C_2v

933

SeO₂

Selenium dioxide

¹A₁

C_2v

934

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

935

HCCO

ketenyl radical

²Π

C_∞v

936

HCCO

ketenyl radical

²A^"

C_s

937

HCNO

fulminic acid

¹Σ

C_∞v

938

HCNO

fulminic acid

¹A^'

C_s

939

HNCS

Isothiocyanic acid

940

HSCN

thiocyanic acid

¹A^'

C_s

941

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

942

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

943

HCOO

formate neutral radical

²A^'

C_s

944

HOCO

Hydrocarboxyl radical

¹A^'

cis

945

HOCO

Hydrocarboxyl radical

¹A^'

trans

946

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

947

HNO₂⁺

nitrous acid cation

²A^'

C_s

948

O₃H⁺

protonated ozone

¹A^'

C_s

949

O₃H⁺

protonated ozone

950

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

951

C₂H₂O

Oxirene

¹A₁

C_2v

952

CH₂CO

Ketene

¹A₁

C_2v

953

CH₂CO⁺

Ketene cation

²B₁

C_2v

954

CH₂CS

Thioketene

955

Be(OH)₂

Beryllium hydroxide

956

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

957

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

958

NH₂NO

Nitrosamide

¹A

C₁

959

CH₂O₂

Dioxirane

¹A₁

C_2v

960

H₂COO

Dioxymethyl radical

²A^'

C_s

961

H₂COO⁺

dioxymethyl cation

²A^'

C_s

962

HCOOH

Formic acid

¹A^'

C_s

963

HCOOH

Formic acid

964

H₂O₃

Hydrogen trioxide

¹A

C₂

965

HSSSH

trisulfane

¹A

C₂

966

HSSSH

trisulfane

¹A^'

C_s

967

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

968

BH₃CO

Borane carbonyl

¹A₁

C_3v

969

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

970

CH₂CHO

Vinyloxy radical

²A^"

C_s

971

CH₂COH⁺

ketene, protonated

972

CH₃CO⁺

acetyl cation

¹A₁

C_3v

973

CH₂NOH

formaldoxime

¹A^'

C_s

974

CH₃NO

nitrosomethane

¹A^'

C_s

975

CHONH₂

formamide

¹A^'

Planar

976

CHONH₂

formamide

¹A

Non-Planar

977

CNOH₃

1,2-oxaziridine

¹A

C₁

978

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

979

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

980

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

981

CHSNH₂

thioformamide

982

NHCHSH

Methanimidothioic acid

983

CH₂OOH

CH2OOH radical

²A

C₁

984

CH₃OO^-

methylperoxy anion

¹A^'

C_s

985

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

986

C₂H₄O

Ethylene oxide

¹A₁

C_2v

987

C₂H₄O⁺

ethylene oxide cation

988

CH₃CHO

Acetaldehyde

¹A^'

C_s

989

CH₃CHO⁺

acetaldehyde cation

990

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

991

C₂H₄S

Thiirane

¹A₁

C_2v

992

CH₂CHSH

Ethenethiol

993

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

994

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

995

NH₂CHOH⁺

Formamide, O-protonated

996

CH₂(OH)₂

methanediol

¹A

C₂

997

CH₃SSH

Hydrogen methyl disulfide

998

HSCH₂SH

Methanedithiol

999

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1000

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1001

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1002

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1003

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1004

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1005

CH₃OCH₂

methoxymethyl radical

²A

C₁

1006

NH₂CH₂OH

aminomethanol

1007

CH₃CH₂OH

Ethanol

¹A^'

C_s

1008

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1009

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1010

CH₃CH₂SH

ethanethiol

¹A

C₁

1011

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1012

CH₃SCH₃⁺

dimethyl sulfide cation

1013

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1014

CuF₂

Copper difluoride

²Π_g

D_∞h

1015

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1016

FCN

Cyanogen fluoride

¹Σ

C_∞v

1017

ClCN

chlorocyanogen

¹Σ

C_∞v

1018

BrCN

Cyanogen bromide

¹Σ

C_∞v

1019

FBO

Boron monofluoride monoxide

1020

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1021

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1022

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1023

BeBr₂

Beryllium bromide

1024

FCO

Carbonyl fluoride

²A^'

C_s

1025

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1026

ClCO

carbonyl monochloride

²A^'

C_s

1027

BF₂

Boron difluoride radical

²A₁

C_2v

1028

FNO

Nitrosyl fluoride

¹A^'

C_s

1029

ClNO

Nitrosyl chloride

¹A^'

C_s

1030

FNS

Thionitrosyl fluoride

¹A^'

C_s

1031

FSN

Thiazyl fluoride

¹A^'

C_s

1032

OPCl

Phosphorus oxychloride

1033

BrNO

Nitrosyl bromide

¹A^'

C_s

1034

CF₂

Difluoromethylene

¹A₁

D_∞h

1035

CF₂

Difluoromethylene

³B₁

C_2v

1036

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1037

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1038

CFCl

chlorofluoromethylene

¹A^'

C_s

1039

SiF₂

Silicon difluoride

¹A₁

C_2v

1040

SiF₂

Silicon difluoride

³B₁

C_2v

1041

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1042

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1043

GeF₂

Germanium difluoride

¹A₁

C_2v

1044

GeCl₂

Germanium dichloride

¹A₁

C_2v

1045

CBr₂

dibromomethylene

¹A₁

C_2v

1046

CBr₂

dibromomethylene

³B₁

C_2v

1047

FOO⁺

Fluorine dioxide cation

1048

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1049

OClO

Chlorine dioxide

²B₁

D_∞h

1050

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1051

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1052

ClSO

Sulfur chloride oxide

²A^"

C_s

1053

BrOO

Bromine dioxide

1054

OBrO

Bromine dioxide radical

²B₁

C_2v

1055

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1056

PF₂

Phosphorus difluoride

1057

PF₂⁺

Phosphorus difluoride cation

1058

FClO

chlorosyl fluoride

¹A^'

C_s

1059

F₂O

Difluorine monoxide

¹A₁

C_2v

1060

ClOF

Chlorine hypofluorite

¹A^'

C_s

1061

SF₂

sulfur difluoride

¹A₁

C_2v

1062

SF₂^-

sulfur difluoride anion

²A^'

C_s

1063

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1064

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1065

SCl₂

Sulfur dichloride

¹A₁

C_2v

1066

SeF₂

Selenium difluoride

1067

BrOCl

Bromine hypochlorite

¹A^'

C_s

1068

SeCl₂

Selenium Dichloride

1069

SBr₂

Sulfur dibromide

1070

SeBr₂

Selenium dibromide

1071

BrOBr

Bromine oxide

¹A₁

C_2v

1072

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1073

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1074

Br₃^-

tribromide anion

1075

SFCl

Sulfur chloride fluoride

1076

HCCF

Fluoroacetylene

¹Σ

C_∞v

1077

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1078

HCCCl

Chloroacetylene

¹Σ

C_∞v

1079

HCCBr

bromoacetylene

¹Σ

C_∞v

1080

HFCO

formyl fluoride

¹A^'

C_s

1081

HFCO⁺

formyl fluoride cation

²A^'

C_s

1082

COHCl

Formyl chloride

¹A^'

C_s

1083

COHBr

Formyl bromide

¹A^'

C_s

1084

CHCl₂

dichloromethyl radical

²B₁

C_2v

1085

CHCl₂

dichloromethyl radical

²A^'

C_s

1086

CHF₂

difluoromethyl radical

²A

C_s

1087

CHF₂⁺

difluoromethyl cation

1088

CHFCl

Chlorofluoromethyl radical

1089

CHFCl⁺

Chlorofluoromethyl cation

1090

CHCl₂⁺

dichloromethyl cation

1091

CHBr₂

dibromomethyl radical

1092

HOClO

Chlorous acid

¹A

C₁

1093

NHF₂

difluoramine

1094

NHCl₂

dichloroamine

1095

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1096

CH₂FCl

fluorochloromethane

¹A^'

C_s

1097

SiH₂F₂

difluorosilane

1098

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1099

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1100

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1101

CH₂Br₂

dibromomethane

¹A₁

C_2v

1102

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1103

CH₃MgBr

Methyl Magnesium Bromide

1104

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1105

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1106

C₂H₃Br

vinyl bromide

¹A^'

C_s

1107

CH₂FOH

fluoromethanol

1108

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1109

CHClCH₃

1-chloroethyl radical

²A

C₁

1110

C₂H₅F

fluoroethane

¹A^'

C_s

1111

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1112

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1113

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1114

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1115

C₄

Carbon tetramer

³Σ_g

D_∞h

1116

C₄

Carbon tetramer

1117

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1118

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1119

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1120

C₄H₄

cyclobutadiene

¹A_g

D_2h

1121

C₄H₄

Tetrahedrane

1122

C₄H₆

1-Methylcyclopropene

¹A

C₁

1123

C₄H₆

Cyclobutene

¹A₁

C_2v

1124

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1125

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1126

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1127

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1128

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1129

C₄H₈

methylcyclopropane

¹A^'

C_s

1130

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1131

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1132

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1133

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1134

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1135

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1136

Li₃N

trilithium nitride

¹A^'

D_3h

1137

Li₃N

trilithium nitride

¹A₁

C_3v

1138

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1139

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1140

As₄

Arsenic tetramer

¹A₁

T_d

1141

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1142

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1143

H₂CNCN

cyanamide, methylene

1144

HNCCNH

Ethenediimine

1145

C₃H₃N

acrylonitrile

¹A^'

C_s

1146

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1147

CH₃N₃

methyl azide

¹A^'

C_s

1148

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1149

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1150

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1151

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1152

CH₅N₃

Guanidine

¹A

C₁

1153

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1154

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1155

H₂NCHCHNH₂

diaminoethylene

1156

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1157

CH₆N₃⁺

guanidinium

¹A₁

D₃

1158

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1159

CH₇N₃

triaminomethane

1160

C₄H₈

cyclobutane

¹A₁

D_2d

1161

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1162

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1163

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1164

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1165

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1166

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1167

N(SiH₃)₃

trisilylamine

1168

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1169

(CH₃)₃NH⁺

protonated trimethyl amine

1170

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1171

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1172

ONNO

NO dimer

¹A_g

trans C2H

1173

ONNO

NO dimer

¹A₁

cis C2V

1174

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1175

CS₃^--

Carbonotrithioate

1176

NO₃^-

nitrate anion

¹A₁^'

D_3h

1177

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1178

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1179

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1180

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1181

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1182

SO₃^--

Sulfate dianion

1183

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1184

SeO₃

selenium trioxide

¹A₁^'

D_3h

1185

S₄

Sulfur tetramer

1186

S₄

Sulfur tetramer

1187

S₄

Sulfur tetramer

1188

HCO₃^-

bicarbonate anion

1189

HNO₃

Nitric acid

¹A^'

C_s

1190

NH₂NO₂

nitramide

¹A^'

C_s

1191

C₃H₂O

Propadienal

1192

C₃H₂O

Propadienal

1193

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1194

H₂CO₃

Carbonic acid

¹A₁

C_2v

1195

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1196

H₂SO₃

Sulfurous acid

¹A^'

C_s

1197

C₂H₃NO

Nitrosoethylene

1198

CH₃NCO

methylisocyante

1199

HOCH₂CN

cyanomethanol

1200

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1201

CH₃ONO

Methyl nitrite

¹A^'

C₁

1202

NH₂COOH

Carbamic acid

¹A^'

C_s

1203

NH₂COOH

Carbamic acid

¹A

C₁

1204

H₃BO₃

Boric acid

¹A^'

C_3h

1205

H₃AlO₃

Aluminum hydroxide

1206

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1207

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1208

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1209

C₃H₄O

Methylketene

¹A^'

C_s

1210

CH₂CHCHO

Acrolein

¹A^'

C_s

1211

CH₂CHCHO

Acrolein

1212

NH₂CONH₂

Urea

¹A

C₂

1213

NH₂CONH₂

Urea

¹A^'

C_s

1214

NH₂CONH₂

Urea

¹A₁

C_2v

1215

CH₃COOH

Acetic acid

¹A^'

C_s

1216

CH₃OCHO

methyl formate

¹A^'

C_s

1217

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1218

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1219

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1220

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1221

CH₂C(OH)NH₂

1-amino vinyl alchohol

1222

CH₃C(OH)=NH

Ethaninidic acid

1223

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1224

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1225

CH₃CONH₂

Acetamide

¹A^'

C₁

1226

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1227

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1228

CH₃CSNH₂

Ethanethioamide

1229

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1230

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1231

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1232

C₃H₅OH

Cyclopropanol

¹A

C₁

1233

C₃H₆O

2-Propen-1-ol

¹A

C₁

1234

C₃H₆O

Acetone enol

¹A^'

C_s

1235

C₃H₆O

Oxetane

¹A₁

C_2v

1236

C₃H₆O

Oxetane

¹A^'

C_s

1237

C₃H₆O

Propylene oxide

¹A

C₁

1238

CH₃CH₂CHO

Propanal

¹A^'

C_s

1239

CH₃COCH₃

Acetone

¹A₁

C_2v

1240

CH₃COCH₃^-

acetone anion

²A^'

C_s

1241

C₃H₆S

Thietane

¹A^'

C_s

1242

C₃H₆S

Thiirane, methyl-

¹A

C₁

1243

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1244

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1245

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1246

C₃H₇OH

1-Propanol

¹A^'

C_s

1247

C₃H₇OH

1-Propanol

1248

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1249

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1250

Li₂F₂

Lithium fluoride dimer

1251

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1252

FNO₂

Nitryl fluoride

¹A₁

C_2v

1253

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1254

ClNO₂

Nitryl chloride

¹A₁

C_2v

1255

ClONO

chlorine nitrite

¹A^'

CS cis

1256

BrONO

Bromine nitrite

¹A^'

CS trans

1257

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1258

CF₂O

Carbonic difluoride

¹A₁

C_2v

1259

CF₂O⁺

Carbonic difluoride cation

1260

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1261

CCl₂O

Phosgene

¹A₁

C_2v

1262

Cl₂CS

Thiophosgene

¹A₁

C_2v

1263

COBr₂

Carbonic dibromide

¹A₁

C_2v

1264

BF₃

Borane, trifluoro-

¹A^'

D_3h

1265

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1266

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1267

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1268

BF₃⁺

boron trifluoride cation

1269

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1270

BClF₂

Chlorodifluoroborane

1271

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1272

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1273

BCl₃⁺

Boron Trichloride cation

1274

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1275

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1276

BBr₃

Boron tribromide

¹A₁^'

D_3h

1277

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1278

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1279

CF₂Cl

difluorochloromethyl radical

1280

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1281

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1282

CFCl₂

dichlorofluoromethyl radical

1283

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1284

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1285

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1286

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1287

CBr₃

tribromomethyl radical

1288

FOOF

Perfluoroperoxide

¹A

C₂

1289

ClO₂F

Chloryl fluoride

¹A^'

C_s

1290

F₂SO

Thionyl Fluoride

¹A^'

C_s

1291

ClOOCl

Dichlorine dioxide

¹A

C₂

1292

FSSF

Difluorodisulfane

¹A

C₂

1293

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1294

SOCl₂

thionyl chloride

¹A^'

C_s

1295

SSCl₂

Thiothionyl chloride

1296

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1297

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1298

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1299

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1300

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1301

NCl₃

nitrogen trichloride

¹A₁

C_3v

1302

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1303

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1304

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1305

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1306

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1307

SF₃

Sulfur trifluoride

²A^'

C_s

1308

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1309

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1310

BrF₃

Bromine trifluoride

¹A₁

C_2v

1311

HClO₃

Chloric Acid

¹A^'

C_s

1312

HClO₃

Chloric Acid

¹A

C₁

1313

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1314

SiHF₃

trifluorosilane

1315

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1316

CDCl₃

trichloromethane-d

¹A₁

C_3v

1317

CHCl₃

Chloroform

¹A₁

C_3v

1318

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1319

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1320

CHFClBr

fluorochlorobromomethane

¹A

C₁

1321

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1322

CHBr₂F

dibromofluoromethane

1323

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1324

CHBr₃

bromoform

¹A₁

C_3v

1325

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1326

AsF₃H⁺

Arsenic trifluoride, protonated

1327

C₂H₂F₂

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

¹A₁

C_2v

1328

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1329

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1330

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1331

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1332

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1333

CHClCHCl

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

¹A₁

C_2v

1334

CHBrCHBr

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

1335

CHBrCHBr

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

1336

CH₃COF

Acetyl fluoride

¹A^'

NULL

1337

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1338

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1339

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1340

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1341

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1342

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1343

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1344

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1345

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1346

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1347

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1348

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1349

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1350

CH₂CHCH₂F

Allyl Fluoride

1351

CH₂CHCH₂F

Allyl Fluoride

1352

CH₃CHCHF

trans-1-Fluoro-1-propene

1353

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1354

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1355

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1356

CH₂FCH₂OH

2-fluoroethanol

1357

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1358

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1359

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1360

CH₂FCH₂CH₃

1-Fluoropropane

1361

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1362

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1363

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1364

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1365

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1366

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1367

B₅H₉

pentaborane9

1368

C₅H₄

pentatetraene

1369

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1370

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1371

C₅H₆

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

¹A^'

C_s

1372

C₅H₆

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

¹A^'

C_s

1373

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1374

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1375

C₅H₆

Propellane

¹A₁

D_3h

1376

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1377

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1378

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1379

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1380

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1381

C₅H₈

1-pentyne

¹A^'

C_s

1382

C₅H₈

Bicyclo[1.1.1]pentane

1383

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1384

C₅H₈

Cyclopentene

¹A^'

C_s

1385

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1386

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1387

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1388

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1389

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1390

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1391

C₃H₂N₂

Malononitrile

¹A₁

C_s

1392

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1393

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1394

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1395

C₄H₄N

pyrrolide radical

²A₂

C_2v

1396

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1397

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1398

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1399

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1400

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1401

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1402

C₄H₅N

Pyrrole

¹A₁

C_2v

1403

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1404

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1405

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1406

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1407

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1408

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1409

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1410

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1411

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1412

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1413

B₂O₃

diboron trioxide

1414

B₂O₃

diboron trioxide

1415

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1416

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1417

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1418

HOONO₂

peroxy nitric acid

¹A

C₁

1419

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1420

CHOOCHO

diformyl ether

1421

H₂SO₄

Sulfuric acid

¹A

C₁

1422

H₂SeO₄

Selenic acid

¹A

C₂

1423

C₃H₃NO

Isoxazole

¹A^'

C_s

1424

C₃H₃NO

Oxazole

¹A^'

C_s

1425

C₃H₃NS

Thiazole

1426

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1427

C₄H₄O

Furan

¹A₁

C₂

1428

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1429

C₄H₄S

Thiophene

¹A₁

C_2v

1430

C₄H₄Se

selenophene

1431

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1432

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1433

HOCHCCHOH

allenediol

¹A

C₂

1434

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1435

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1436

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1437

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1438

H₂NCH₂COOH

Glycine

¹A^'

C_s

1439

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1440

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1441

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1442

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1443

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1444

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1445

CH₂CHSCHCH₂

Divinyl sulfide

1446

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1447

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1448

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1449

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1450

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1451

C₃H₇NO

dimethylformamide

¹A^'

C_s

1452

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1453

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1454

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1455

C₄H₁₀O

1-Butanol

¹A^'

C_s

1456

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1457

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1458

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1459

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1460

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1461

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1462

C₄H₉SH

1-Butanethiol

1463

ClONO₂

Chlorine nitrate

¹A^'

C_s

1464

BrONO₂

Bromine nitrate

¹A^'

C_s

1465

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1466

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1467

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1468

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1469

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1470

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1471

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1472

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1473

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1474

CCl₄

Carbon tetrachloride

¹A₁

T_d

1475

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1476

CBrCl₂F

bromodichlorofluoromethane

1477

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1478

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1479

CBr₂ClF

dibromochlorofluoromethane

1480

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1481

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1482

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1483

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1484

GeBr₄

Germanium tetrabromide

1485

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1486

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1487

SeF₄

Selenium tetrafluoride

1488

SCl₄

Sulfur tetrachloride

1489

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1490

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1491

HClO₄

perchloric acid

¹A

C_s

1492

CF₃OH

trifluoromethanol

¹A^'

C_s

1493

CH₂ClCCCl

1,3-dichloropropyne

1494

CHCl₂CCH

3,3-dichloropropyne

1495

CHCl₂CHO

dichloroacetaldehyde

1496

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1497

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1498

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1499

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1500

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1501

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1502

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1503

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1504

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1505

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1506

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1507

CH₂FCH₂CH₂F

1,3-difluoropropane

1508

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1509

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1510

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1511

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1512

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1513

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1514

C₂H₂N₂O

Furazan

1515

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1516

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1517

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1518

C₆H₄

Benzyne

¹A₁

C_2v

1519

C₆H₅^-

phenyl anion

¹A₁

C_2v

1520

C₆H₆

Prismane

1521

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1522

C₆H₆

Benzene

¹A_1g

D_6h

1523

C₆H₆

Benzvalene

¹A₁

C_2v

1524

C₆H₆

Dewar Benzene

1525

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1526

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1527

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1528

C₆H₈

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

¹A^'

C_2h

1529

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1530

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1531

C₆H₁₀

1-Hexyne

¹A^'

C_s

1532

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1533

C₆H₁₀

cyclohexene

¹A

C₂

1534

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1535

C₆H₁₂

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

¹A^'

C_s

1536

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1537

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1538

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1539

C₆H₁₂

hex-1-ene

¹A^'

C_s

1540

N₃P₃

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

1541

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1542

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1543

C₅H₅N

Pyridine

¹A₁

C_2v

1544

B₃N₃H₆

borazine

¹A₁^'

D_3h

1545

C₆H₆

Fulvene

¹A₁

C_2v

1546

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1547

C₅H₉N

Pentanenitrile

¹A^'

C_s

1548

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1549

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1550

C₅H₁₁N

Piperidine

¹A^'

NH axial

1551

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1552

C₃H₂O₃

vinylene carbonate

1553

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1554

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1555

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1556

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1557

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1558

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1559

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1560

C₅H₆O

2H-Pyran

1561

C₅H₆O

Pentadienal

1562

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1563

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1564

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1565

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1566

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1567

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1568

C₅H₈O

Cyclopentanone

¹A

C₂

1569

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1570

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1571

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1572

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1573

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1574

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1575

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1576

C₄F₂

difluorobutadiyne

1577

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1578

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1579

C₂ClF₃

Ethene, chlorotrifluoro-

1580

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1581

CFClCClF

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

¹A_G

C_2h

1582

CFClCFCl

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

¹A₁

C_2v

1583

C₂Br₄

tetrabromoethene

1584

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1585

SiF₅^-

silicon pentafluoride anion

1586

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1587

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1588

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1589

SF₅

Sulfur pentafluoride

²A₁

C_4v

1590

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1591

BrF₅

bromine pentafluoride

¹A₁

C_4v

1592

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1593

CHFClCHClF

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

¹A_G

C_i

1594

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1595

CHFClCHFCl

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

¹A

C₂

1596

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1597

CHCl₂CHCl₂

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

1598

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1599

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1600

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1601

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1602

C₄H₈O₂

Butanoic acid

¹A

C₁

1603

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1604

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1605

C₆H₅CH₃

toluene

¹A^'

C_s

1606

C₇H₁₂

Norbornane

¹A₁

C_2v

1607

C₇H₁₄

cycloheptane

¹A

C₂

1608

CH(CN)₃

tricyanomethane

1609

HN=C=C(CN)₂

Dicyanoketenimine

1610

C₆H₅NH₂

aniline

¹A^'

C_s

1611

C₆H₁₃N

cyclohexanamine

¹A

C₁

1612

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1613

C₅H₄O₂

furfural

¹A^'

OCCO cis

1614

C₅H₄O₂

furfural

¹A^'

OCCO trans

1615

C₆H₅OH

phenol

¹A^'

C_s

1616

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1617

C₅H₈O₂

Acetylacetone

¹A

C₂

1618

C₇H₁₀

Norbornene

1619

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1620

C₆H₁₂O

Oxepane

1621

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1622

F₂CCCF₂

tetrafluoroallene

1623

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1624

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1625

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1626

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1627

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1628

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1629

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1630

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1631

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1632

C₆H₅Br

bromobenzene

¹A₁

C_2v

1633

C₈H₆

Calicene

¹A₁

C_2v

1634

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1635

C₈H₈

cubane

¹A_1G

O_h

1636

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1637

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1638

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1639

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1640

S₄N₄

Tetrasulfur tetranitride

1641

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1642

C₆H₅OCH₃

Anisole

¹A^'

C_s

1643

C₅H₉NO₂

Proline

¹A

C₁

1644

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1645

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1646

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1647

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1648

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1649

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1650

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1651

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1652

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1653

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1654

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1655

C₆H₄Cl₂

1,4-dichlorobenzene

1656

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1657

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1658

C(CN)₄

tetracyanomethane

¹A₁

T_d

1659

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1660

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1661

CH₃COC₆H₅

acetophenone

¹A

C₁

1662

C₃F₆

hexafluoropropene

1663

C₁₀H₈

Azulene

¹A₁

C_2v

1664

C₁₀H₈

naphthalene

¹A_g

D_2h

1665

C₁₀H₁₀

bullvalene

1666

C₁₀H₂₂

Decane

¹A_G

C_2h

1667

C₄F₆

perfluorobutadiene

¹A

C₂

1668

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1669

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1670

C₁₂H₈

biphenylene

¹A_g

D_2h

1671

S₂F₁₀

disulphur decafluoride

1672

C₁₃H₁₀

Fluorene

1673

C₁₄H₁₄

Bibenzyl

¹A

C₂

1674

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1675

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1676

C₂₄H₁₂

Coronene

¹A_1G

D_6h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na⁺	Sodium atom cation	na+
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	KH	Potassium hydride	kh
18	KH⁺	Potassium hydrogen cation	kh+
19	Ca	Calcium atom	ca
20	Ca^-	Calcium atom anion	ca-
21	Ca⁺	Calcium atom cation	ca+
22	Zn	Zinc atom	zn
23	Zn^-	Zinc atom anion	zn-
24	Zn⁺	Zinc atom cation	zn+
25	CaH	Calcium monohydride	cah
26	CaH⁺	Calcium monohydride cation	cah+
27	ZnH	Zinc monohydride	znh
28	CaH₂	Calcium Hydride	cah2
29	ZnH₂	Zinc hydride	znh2
30	BH⁺	boron monohydride cation	bh+
31	AlH	aluminum monohydride	alh
32	AlH⁺	aluminum monohydride cation	alh+
33	BH₂	boron dihydride	bh2
34	AlH₂	aluminum dihydride	alh2
35	AlH₂⁺	aluminum dihydride cation	alh2+
36	BH₃	boron trihydride	bh3
37	AlH₄^-	Aluminum tetrahydride anion	alh4-
38	Ti	Titanium atom	ti
39	Ti^-	Titanium atom anion	ti-
40	Ti⁺	Titanium atom cation	ti+
41	Sn	Tin atom	sn
42	Sn⁺	Tin cation	sn+
43	SiH₂⁺	silicon dihydride cation	sih2+
44	SnH₄	Stannane	snh4
45	Sb	Antimony atom	sb
46	NH	Imidogen	nh
47	SbH	Antimony monohydride	sbh
48	ND₂	Amidogen-d2	nd2
49	PH₂	Phosphino radical	ph2
50	ND₃	Ammonia-d3	nd3
51	SbH₃	Stibine	sbh3
52	Cr	Chromium atom	cr
53	Te	Tellurium atom	te
54	Te⁺	Tellurium atom cation	te+
55	DO	Hydroxyl-d	od
56	TeH	Telluryl radical	teh
57	D₂S	Hydrogen sulfide-d2	d2s
58	H₂Te	Hydrogen Telluride	h2te
59	Mn	Manganese atom	mn
60	I	Iodine atom	iodine
61	I^-	Iodine atom anion	iodine-
62	I⁺	Iodine atom cation	iodine+
63	DCl	Hydrochloric acid-d	dcl
64	HI	Hydrogen iodide	hi
65	HI⁺	Hydrogen iodide cation	hi+
66	H₂F⁺	dihydrogen fluoride cation	h2f+
67	H₂I⁺	Iodonium	h2i+
68	Fe	Iron atom	fe
69	Xe	Xenon atom	xe
70	XeH⁺	Xenon, protonated	xeh+
71	Co	Cobalt atom	cobalt
72	Ni	Nickel atom	ni
73	Li₂⁺	lithium diatomic cation	li2+
74	NaLi⁺	lithium sodium cation	lina+
75	LiK	Lithium Potassium	lik
76	NaK	Sodium Potassium	nak
77	NaK⁺	Sodium Potassium diatomic cation	nak+
78	K₂	Potassium diatomic	k2
79	Cu₂	Copper diatomic	cu2
80	NaBe	Sodium Beryllium	nabe
81	Be₂⁺	Beryllium diatomic cation	be2+
82	Ca₂	Calcium diatomic	ca2
83	Al₂	Aluminum diatomic	al2
84	CaC	Calcium monocarbide	cac
85	SiC⁺	silicon monocarbide cation	sic+
86	Si₂	Silicon diatomic	si2
87	ZnCH₂	Zinc methylene	znch2
88	CCH₂	vinylidene	vinylidene
89	CuCH₃	monomethyl copper	cuch3
90	ZnCH₃	Zinc monomethyl	znch3
91	AlN	Aluminum nitride	aln
92	CP	Carbon monophosphide	cp
93	SiN	Silicon nitride	sin
94	SiN⁺	silicon mononitride cation	sin+
95	TiN	Titanium mononitride	tin
96	PN⁺	phosphorus nitride cation	pn+
97	SbN	Antimony nitride	sbn
98	HPO	Hydrogen phosphorus oxide	hpo
99	P₂H₄	Diphosphine	p2h4
100	LiO⁺	lithium oxide cation	lio+
101	LiS	Lithium monosulfide	lis
102	LiS⁺	Lithium sulfide cation	lis+
103	NaO⁺	sodium oxide cation	nao+
104	KO	Potassium monoxide	ko
105	KO⁺	Potassium monoxide cation	ko+
106	BeS	beryllium sulfide	bes
107	MgO	magnesium oxide	mgo
108	MgO^-	magnesium oxide anion	mgo-
109	CaO	Calcium monoxide	cao
110	MgS	magnesium sulfide	mgs
111	CaS	Calcium sulfide	cas
112	ZnO	zinc monoxide	zno
113	BeS^-	Beryllium monosulfide anion	bes-
114	AlO	Aluminum monoxide	alo
115	BS	boron sulfide	bs
116	AlS	Aluminum sulfide	als
117	SiO⁺	silicon monoxide cation	sio+
118	SiS⁺	silicon monosulfide cation	sis+
119	PS⁺	phosphorus monosulfide cation	ps+
120	SeS	Selenium monosulfide	ses
121	TeO	Tellurium monoxide	teo
122	Te₂	Tellurium diatomic	te2
123	NaOH	sodium hydroxide	naoh
124	KOH	Potassium hydroxide	koh
125	MgOH	magnesium hydroxide	mgoh
126	CaOH	Calcium monohydroxide	caoh
127	HCS	Thioformyl radical	hcs
128	HCS⁺	Thioformyl cation	hcs+
129	CH₃O	Methoxy radical	ch3o
130	CH₃S	thiomethoxy	ch3s
131	H₂ONH₃	Water Ammonia Dimer	h2onh3
132	NaF^-	sodium fluoride anion	naf-
133	KF	Potassium Fluoride	kf
134	NaCl	Sodium Chloride	nacl
135	NaCl^-	sodium chloride anion	nacl-
136	NaCl⁺	sodium chloride cation	nacl+
137	KCl	Potassium Chloride	kcl
138	LiBr^-	lithium bromide anion	libr-
139	LiBr⁺	lithium bromide cation	libr+
140	CuCl	Copper monochloride	cucl
141	KBr	Potassium Bromide	kbr
142	LiI	Lithium Iodide	lii
143	NaI	Sodium Iodide	nai
144	KI	Potassium Iodide	ki
145	BeF	Beryllium monofluoride	bef
146	BeF⁺	Beryllium monofluoride cation	bef+
147	BeCl	beryllium monochloride	becl
148	MgF	Magnesium monofluoride	mgf
149	CaF	Calcium monofluoride	caf
150	MgCl	magnesium monochloride	mgcl
151	CaCl	calcium monochloride	cacl
152	ZnF^-	Zinc monofluoride anion	znf-
153	ZnF⁺	Zinc monofluoride cation	znf+
154	ZnCl	Zinc monochloride	zncl
155	CaBr	Calcium monobromide	cabr
156	BCl	boron monochloride	bcl
157	AlI	Aluminum monoiodide	ali
158	CCl	carbon monochloride	ccl
159	CCl⁺	carbon monochloride cation	ccl+
160	NF	nitrogen fluoride	nf
161	NCl⁺	nitrogen monochloride cation	ncl+
162	PF	phosphorus monofluoride	pf
163	PCl	phosphorus chloride	pcl
164	SbF	Antimony monofluoride	sbf
165	SbCl	Antimony monochloride	sbcl
166	IO	Iodine monoxide	io
167	IF	Iodine monofluoride	if
168	ICl	Iodine monochloride	icl
169	IBr	Iodine monobromide	ibr
170	I₂	Iodine diatomic	i2
171	I₂⁺	Iodine diatomic cation	i2+
172	DOCl	Hypochlorous acid-d	docl
173	HOI	Hypoiodous acid	hoi
174	FHF	Hydrogen difluoride	fhf
175	H₂F₂	Hydrogen fluoride dimer	h2f2
176	CH₃I	methyl iodide	ch3i
177	SiH₃I	Silyl Iodide	sih3i
178	C₃H₃	Propargyl radical	propargyl
179	Zn(CH₃)₂	dimethyl zinc	dmz
180	KCN	Potassium cyanide	kcn
181	CuCN	Copper cyanide	cucn
182	N₃^-	azide anion	n3-
183	HCNN	diazomethyl radical	hcnn
184	NHCHNH₂	aminomethanimine	cn2h4
185	C₂H₅N	Aziridine	c2h5n
186	NH₂BHNH₂	diaminoborane	nh2bhnh2
187	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
188	SCN^-	thiocyanide anion	scn-
189	BO₂	Boron dioxide	bo2
190	OCS⁺	Carbonyl sulfide cation	cos+
191	SiO₂	silicon dioxide	sio2
192	SCTe	Carbon sulfide Telluride	scte
193	PO₂	Phosphorus dioxide	po2
194	TeO₂	Tellurium Dioxide	teo2
195	CS₂H⁺	Carbon disulfide, protonated	cs2h+
196	HNCO	Isocyanic acid	hnco
197	HOCN	cyanic acid	hocn
198	HCO₂^-	formate anion	hco2-
199	HNNO	nitrosoazane	hnno
200	HNO₂	Nitrous acid	hno2
201	HCCOH	ethynol	hccoh
202	NaOCH₃	Sodium methoxide	naoch3
203	CH₃CO	Acetyl radical	ch3co
204	CH₃CO^-	Acetyl anion	ch3co-
205	CH₃OO	methylperoxy radical	ch3oo
206	CH₂CHOH	ethenol	ch2choh
207	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
208	CH₃OOH	Methyl peroxide	ch3ooh
209	H₂OH₂CO	water formaldehyde dimer	h2oh2co
210	CH₃OHH₂O	methanol water dimer	ch3ohh2o
211	H₂OCH₃OH	water methanol dimer	h2och3oh
212	ZnF₂	Zinc difluoride	znf2
213	ICN	Cyanogen iodide	icn
214	MgCl₂	Magnesium dichloride	mgcl2
215	CaCl₂	Calcium Chloride	cacl2
216	ZnCl₂	Zinc dichloride	zncl2
217	CaBr₂	Calcium dibromide	cabr2
218	CaF₂	Calcium difluoride	caf2
219	INO	Nitrosyl iodide	ino
220	CCl₂	dichloromethylene	ccl2
221	CCl₂⁺	dichloromethylene cation	ccl2+
222	SiCl₂	Dichlorosilylene	sicl2
223	FOO	Dioxygen monofluoride radical	foo
224	ClOO	chloroperoxy radical	cloo
225	ClS₂	Sulfur chloride	cls2
226	NF₂	Difluoroamino radical	nf2
227	Cl₂O	Dichlorine monoxide	cl2o
228	I₃^-	triiodide	i3-
229	BHF₂	Difluoroborane	bhf2
230	BHCl₂	Borane, dichloro-	bhcl2
231	CH₂FI	fluoroiodomethane	ch2fi
232	CH₂ClI	chloroiodomethane	ch2cli
233	CH₂BrI	bromoiodomethane	ch2bri
234	CH₂I₂	Diiodomethane	ch2i2
235	CH₂CHF⁺	fluoroethene cation	ch2chf+
236	C₂H₃I	Vinyl iodide	c2h3i
237	CH₃OCl	methyl hypochlorite	ch3ocl
238	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
239	C₂H₅I	Ethyl iodide	c2h5i
240	XeF₂	Xenon difluoride	xef2
241	C₄⁺	Carbon tetramer cation	c4+
242	H₂CCCCH₂	Butatriene	h2cccch2
243	CH₃CCCH₃	2-Butyne	c503173
244	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
245	B(CH₃)₃	trimethylborane	bme3
246	Al(CH₃)₃	trimethyl aluminum	tma
247	C(CH₃)₃	Tert-butyl radical	tbutyl
248	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
249	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
250	SiH(CH₃)₃	trimethylsilane	trimsi
251	P₄	Phosphorus tetramer	p4
252	C₃H₇N	Azetidine	azet
253	Li₂O₂	dilithium dioxide	li2o2
254	K₂O₂	dipotassium dioxide	k2o2
255	B₂O₂	Diboron dioxide	b2o2
256	CO₃^--	carbonate	co3--
257	NO₃	Nitrogen trioxide	no3
258	TeO₃	Tellurium trioxide	teo3
259	HSO₃	Hydroxysulfonyl radical	hso3
260	C₂H₂CO	cyclopropenone	c2h2co
261	HCCCHO	2-propynal	hcccho
262	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
263	H₂CS₃	thiocarbonic acid	h2cs3
264	CH₃COO^-	acetate anion	ch3coo-
265	C₃H₄O	allenol	c9000071
266	NH₂CONH₂⁺	Urea cation	urea+
267	NH₂CSNH₂	Thiourea	thiourea
268	C₂H₄O₂	1,3-dioxetane	c2h4o2
269	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
270	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
271	HCOOHH₂O	Formic acid water dimer	hcoohh2o
272	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
273	C₂H₅OO	ethylperoxy radical	c2h5oo
274	C₂H₆O₂	1,2-Ethanediol	ethdiol
275	CH₃OOCH₃	dimethylperoxide	dmp
276	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
277	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
278	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
279	C₃H₇SH	1-Propanethiol	prsh
280	CH₃CHSHCH₃	2-Propanethiol	isoprsh
281	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
282	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
283	Na₂F₂	Sodium Fluoride Dimer	na2f2
284	Na₂Cl₂	Disodium dichloride	na2cl2
285	C₂F₂	difluoroacetylene	c2f2
286	C₂Cl₂	dichloroacetylene	c2cl2
287	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
288	AlF₂Cl	Aluminum chloride difluoride	alclf2
289	AlFCl₂	Aluminum dichloride fluoride	alcl2f
290	AlCl₃	Aluminum trichloride	alcl3
291	AlBr₃	Aluminum Bromide	albr3
292	ClO₃	Chlorine trioxide	clo3
293	ClO₃^-	chlorate anion	clo3-
294	BrO₃^-	Bromate anion	bro3-
295	CF₃	Trifluoromethyl radical	cf3
296	CCl₃	Trichloromethyl radical	ccl3
297	SeOCl₂	selenium oxychloride	seocl2
298	SbF₃	Antimony Trifluoride	sbf3
299	SbCl₃	Antimony Trichloride	sbcl3
300	AsBr₃	Arsenic tribromide	asbr3
301	NI₃	Nitrogen triiodide	ni3
302	PI₃	Phosphorus triiodide	pi3
303	ClSSCl	Disulfur dichloride	s2cl2
304	IF₃	iodone trifluoride	if3
305	CHF₂Cl	difluorochloromethane	chf2cl
306	CHF₂I	difluoroiodomethane	chf2i
307	CHFClI	fluorochloroiodomethane	chfcli
308	CHCl₂I	dichloroiodomethane	chcl2i
309	CHI₃	Iodoform	chi3
310	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
311	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
312	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
313	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
314	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
315	CH₂CFCH₃	2-fluoropropene	2fpro
316	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
317	C₅H₅	cyclopentadienyl radical	c5h5
318	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
319	C₅H₇	1,3-pentadienyl radical	pdyl
320	C₅H₈	1,2-Pentadiene	c591957
321	C₅H₈	1,4-Pentadiene	c591935
322	C₅H₈	2,3-Pentadiene	c591968
323	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
324	C₅H₁₀	1-Butene, 2-methyl-	c563462
325	C₅H₁₀	2-Butene, 2-methyl-	c513359
326	C₅H₁₀	2-Pentene, (E)-	c646048
327	C₅H₁₀	Cyclopentane	c287923
328	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
329	C₅H₁₂	Pentane	pentane
330	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
331	Si(CH₃)₄	tetramethylsilane	tms
332	C₂H₃N₃	1H-1,2,4-Triazole	c288880
333	C₃H₄N₂	1H-Pyrazole	1hpyraz
334	C₄H₅N	2H-pyrrole	pyrrole2
335	C₄H₅N	3H-pyrrole	pyrrole3
336	C₄H₅N	Cyclopropanecarbonitrile	c5500210
337	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
338	C₃H₆N₂	3-Aminopropionitrile	c151188
339	C₅H₈	Spiropentane	c157404
340	C₄H₉N	Cyclobutylamine	cbam
341	C₄H₉N	Pyrrolidine	pyrrolidine
342	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
343	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
344	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
345	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
346	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
347	CaCO₃	Calcium Carbonate	caco3
348	PO₄^---	phosphate	po4---
349	SO₄^--	sulfate	so4--
350	HSO₄^-	bisulfate anion	hso4-
351	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
352	CHOCOOH	oxo acetic acid	oaa
353	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
354	H₃PO₄	Phosphoric Acid	h3po4
355	C₄H₄O⁺	Furan cation	furan+
356	C₃H₄O₂	2-Propenoic acid	propenoic2
357	C₃H₄O₂	propanedial	propanedial
358	C₃H₄O₂	propenalol	propenalol
359	C₂H₄O₃	trioxolane124	triox
360	CH₂CHCONH₂	Acrylamide	c79061
361	CH₅N₃S	Hydrazinecarbothioamide	c79196
362	C₄H₆O	cis-2-butenal	butenal2c
363	C₄H₆O	Cyclobutanone	cbutone
364	C₄H₆O	Furan, 2,3-dihydro-	furan23h
365	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
366	C₂H₆N₂O	Urea, methyl-	c598505
367	C₃H₆O₂	1,3-Dioxolane	dioxolane
368	C₃H₇NO	Propanamide	propanam
369	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
370	C₄H₈O	Cyclobutanol	c2919235
371	C₄H₈O	Furan, tetrahydro-	thf
372	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
373	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
374	C₃H₈O₂	1,3-Propanediol	c504632
375	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
376	C₃H₈O₂	Methane, dimethoxy-	c109875
377	C₃H₈O₂	Propylene glycol	c57556
378	C₃H₈S₂	1,3-Propanedithiol	c109808
379	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
380	C₄H₁₀O	Propane, 2-methoxy-	c598538
381	C₄H₁₀O⁺	1-Butanol cation	butanol1+
382	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
383	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
384	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
385	FNO₃	Fluorine nitrate	fno3
386	TiCl₄	Titanium tetrachloride	ticl4
387	ClO₄^-	perchlorate anion	clo4-
388	BF₄^-	tetrafluoroboron anion	bf4-
389	F₃NO	Nitrogen trifluoride oxide	f3no
390	Cl₃PO	Phosphoryl chloride	pcl3o
391	CF₄	Carbon tetrafluoride	cf4
392	SiF₄	Silicon tetrafluoride	sif4
393	TiF₄	Titanium tetrafluoride	tif4
394	CCl₄⁺	Carbon tetrachloride cation	ccl4+
395	SiCl₄	Silane, tetrachloro-	sicl4
396	CF₃I	trifluoroiodomethane	cf3i
397	CBrCl₃	Methane, bromotrichloro-	cbrcl3
398	CCl₃I	trichloroiodomethane	ccl3i
399	CFClBrI	fluorochlorobromoiodomethane	cfclbri
400	CF₂I₂	difluorodiiodomethane	cf2i2
401	CBr₄	Carbon tetrabromide	cbr4
402	CCl₂I₂	dichlorodiiodomethane	ccl2i2
403	CBr₃I	tribromoiododmethane	cbr3i
404	CI₄	tetraiodomethane	ci4
405	SiI₄	silicon tetraiodide	sii4
406	CHClCCl₂	Trichloroethylene	chclccl2
407	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
408	HSO₃F	Fluorosulfonic acid	hso3f
409	CHClCCHCl	1,3-dichloroallene	chclcchcl
410	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
411	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
412	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
413	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
414	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
415	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
416	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
417	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
418	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
419	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
420	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
421	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
422	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
423	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
424	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
425	C₄H₉F	1-fluorobutane	butaf1
426	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
427	XeF₄	Xenon tetrafluoride	xef4
428	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
429	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
430	C₆H₅	phenyl	phenyl
431	C₆H₆	2,4-Hexadiyne	hexadiyne
432	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
433	C₆H₆⁺	Benzene cation	c6h6+
434	C₆H₈	(E)-hexa-1,3,5-triene	c821078
435	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
436	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
437	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
438	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
439	C₆H₈	3-Methylenecyclopentene	c930267
440	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
441	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
442	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
443	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
444	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
445	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
446	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
447	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
448	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
449	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
450	C₆H₁₀	2-Hexyne	c764352
451	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
452	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
453	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
454	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
455	C₆H₁₂	(E)-2-Hexene	e2hexene
456	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
457	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
458	C₆H₁₂	(Z)-hex-2-ene	z2hexene
459	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
460	C₆H₁₂	3-methylenepentane	c760214
461	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
462	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
463	C₆H₁₂	Cyclohexane	cyclohexane
464	C₆H₁₂	Cyclopentane, methyl-	c96377
465	C₆H₁₂	Ethylcyclobutane	c4806615
466	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
467	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
468	C₆H₁₄	Hexane	hexane
469	C₆H₁₄	Pentane, 2-methyl-	penta2
470	C₆H₁₄	Pentane, 3-methyl-	penta3
471	C₄N₂	2-Butynedinitrile	c4n2
472	C₃H₃N₃	1,3,5-Triazine	triazine135
473	CH₃N₅	5-Aminotetrazole	c4418615
474	C₄H₄N₂	1,3-Diazine	diazine13
475	C₄H₄N₂	Pyrazine	pyrazine
476	C₄H₄N₂	Pyridazine	pyridazine
477	C₄H₄N₂	Succinonitrile	c110612
478	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
479	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
480	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
481	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
482	C₅H₅N	E-2,4-pentadienenitrile	bdcn
483	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
484	C₅H₇N	(E)-2-Pentenenitrile	c26294984
485	C₅H₇N	(E)-3-Pentenenitrile	c16529661
486	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
487	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
488	C₅H₇N	Cyclobutanecarbonitrile	c4426113
489	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
490	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
491	C₅H₁₁N	Cyclopentanamine	cypentam
492	C₄H₁₂N₂	1,2-Butanediamine	c4426486
493	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
494	Li₂CO₃	Lithium Carbonate	li2co3
495	Na₂CO₃	Sodium Carbonate	na2co3
496	C₂O₄^--	oxalate anion	c2o4
497	N₂O₄	Dinitrogen tetroxide	n2o4
498	C₄H₄O₂	2(5H)-Furanone	furanone
499	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
500	C₂H₄N₂O₂	Oxalamide	oxalamide

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃

boron trihydride

bh3

AlH₄^-

Aluminum tetrahydride anion

alh4-

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

SiH₂⁺

silicon dihydride cation

sih2+

SnH₄

Stannane

snh4

Antimony atom

Imidogen

SbH

Antimony monohydride

sbh

ND₂

Amidogen-d2

nd2

PH₂

Phosphino radical

ph2

ND₃

Ammonia-d3

nd3

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

Hydroxyl-d

TeH

Telluryl radical

teh

D₂S

Hydrogen sulfide-d2

d2s

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂⁺

lithium diatomic cation

li2+

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

NaBe

Sodium Beryllium

nabe

Be₂⁺

Beryllium diatomic cation

be2+

Ca₂

Calcium diatomic

ca2

Al₂

Aluminum diatomic

al2

CaC

Calcium monocarbide

cac

SiC⁺

silicon monocarbide cation

sic+

Si₂

Silicon diatomic

si2

ZnCH₂

Zinc methylene

znch2

CCH₂

vinylidene

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

AlN

Aluminum nitride

aln

Carbon monophosphide

SiN

Silicon nitride

sin

SiN⁺

silicon mononitride cation

sin+

TiN

Titanium mononitride

tin

PN⁺

phosphorus nitride cation

pn+

SbN

Antimony nitride

sbn

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

100

LiO⁺

lithium oxide cation

lio+

101

LiS

Lithium monosulfide

lis

102

LiS⁺

Lithium sulfide cation

lis+

103

NaO⁺

sodium oxide cation

nao+

104

Potassium monoxide

105

KO⁺

Potassium monoxide cation

ko+

106

BeS

beryllium sulfide

bes

107

MgO

magnesium oxide

mgo

108

MgO^-

magnesium oxide anion

mgo-

109

CaO

Calcium monoxide

cao

110

MgS

magnesium sulfide

mgs

111

CaS

Calcium sulfide

cas

112

ZnO

zinc monoxide

zno

113

BeS^-

Beryllium monosulfide anion

bes-

114

AlO

Aluminum monoxide

alo

115

boron sulfide

116

AlS

Aluminum sulfide

als

117

SiO⁺

silicon monoxide cation

sio+

118

SiS⁺

silicon monosulfide cation

sis+

119

PS⁺

phosphorus monosulfide cation

ps+

120

SeS

Selenium monosulfide

ses

121

TeO

Tellurium monoxide

teo

122

Te₂

Tellurium diatomic

te2

123

NaOH

sodium hydroxide

naoh

124

KOH

Potassium hydroxide

koh

125

MgOH

magnesium hydroxide

mgoh

126

CaOH

Calcium monohydroxide

caoh

127

HCS

Thioformyl radical

hcs

128

HCS⁺

Thioformyl cation

hcs+

129

CH₃O

Methoxy radical

ch3o

130

CH₃S

thiomethoxy

ch3s

131

H₂ONH₃

Water Ammonia Dimer

h2onh3

132

NaF^-

sodium fluoride anion

naf-

133

Potassium Fluoride

134

NaCl

Sodium Chloride

nacl

135

NaCl^-

sodium chloride anion

nacl-

136

NaCl⁺

sodium chloride cation

nacl+

137

KCl

Potassium Chloride

kcl

138

LiBr^-

lithium bromide anion

libr-

139

LiBr⁺

lithium bromide cation

libr+

140

CuCl

Copper monochloride

cucl

141

KBr

Potassium Bromide

kbr

142

LiI

Lithium Iodide

lii

143

NaI

Sodium Iodide

nai

144

Potassium Iodide

145

BeF

Beryllium monofluoride

bef

146

BeF⁺

Beryllium monofluoride cation

bef+

147

BeCl

beryllium monochloride

becl

148

MgF

Magnesium monofluoride

mgf

149

CaF

Calcium monofluoride

caf

150

MgCl

magnesium monochloride

mgcl

151

CaCl

calcium monochloride

cacl

152

ZnF^-

Zinc monofluoride anion

znf-

153

ZnF⁺

Zinc monofluoride cation

znf+

154

ZnCl

Zinc monochloride

zncl

155

CaBr

Calcium monobromide

cabr

156

BCl

boron monochloride

bcl

157

AlI

Aluminum monoiodide

ali

158

CCl

carbon monochloride

ccl

159

CCl⁺

carbon monochloride cation

ccl+

160

nitrogen fluoride

161

NCl⁺

nitrogen monochloride cation

ncl+

162

phosphorus monofluoride

163

PCl

phosphorus chloride

pcl

164

SbF

Antimony monofluoride

sbf

165

SbCl

Antimony monochloride

sbcl

166

Iodine monoxide

167

Iodine monofluoride

168

ICl

Iodine monochloride

icl

169

IBr

Iodine monobromide

ibr

170

I₂

Iodine diatomic

171

I₂⁺

Iodine diatomic cation

i2+

172

DOCl

Hypochlorous acid-d

docl

173

HOI

Hypoiodous acid

hoi

174

FHF

Hydrogen difluoride

fhf

175

H₂F₂

Hydrogen fluoride dimer

h2f2

176

CH₃I

methyl iodide

ch3i

177

SiH₃I

Silyl Iodide

sih3i

178

C₃H₃

Propargyl radical

propargyl

179

Zn(CH₃)₂

dimethyl zinc

dmz

180

KCN

Potassium cyanide

kcn

181

CuCN

Copper cyanide

cucn

182

N₃^-

azide anion

n3-

183

HCNN

diazomethyl radical

hcnn

184

NHCHNH₂

aminomethanimine

cn2h4

185

C₂H₅N

Aziridine

c2h5n

186

NH₂BHNH₂

diaminoborane

nh2bhnh2

187

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

188

SCN^-

thiocyanide anion

scn-

189

BO₂

Boron dioxide

bo2

190

OCS⁺

Carbonyl sulfide cation

cos+

191

SiO₂

silicon dioxide

sio2

192

SCTe

Carbon sulfide Telluride

scte

193

PO₂

Phosphorus dioxide

po2

194

TeO₂

Tellurium Dioxide

teo2

195

CS₂H⁺

Carbon disulfide, protonated

cs2h+

196

HNCO

Isocyanic acid

hnco

197

HOCN

cyanic acid

hocn

198

HCO₂^-

formate anion

hco2-

199

HNNO

nitrosoazane

hnno

200

HNO₂

Nitrous acid

hno2

201

HCCOH

ethynol

hccoh

202

NaOCH₃

Sodium methoxide

naoch3

203

CH₃CO

Acetyl radical

ch3co

204

CH₃CO^-

Acetyl anion

ch3co-

205

CH₃OO

methylperoxy radical

ch3oo

206

CH₂CHOH

ethenol

ch2choh

207

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

208

CH₃OOH

Methyl peroxide

ch3ooh

209

H₂OH₂CO

water formaldehyde dimer

h2oh2co

210

CH₃OHH₂O

methanol water dimer

ch3ohh2o

211

H₂OCH₃OH

water methanol dimer

h2och3oh

212

ZnF₂

Zinc difluoride

znf2

213

ICN

Cyanogen iodide

icn

214

MgCl₂

Magnesium dichloride

mgcl2

215

CaCl₂

Calcium Chloride

cacl2

216

ZnCl₂

Zinc dichloride

zncl2

217

CaBr₂

Calcium dibromide

cabr2

218

CaF₂

Calcium difluoride

caf2

219

INO

Nitrosyl iodide

ino

220

CCl₂

dichloromethylene

ccl2

221

CCl₂⁺

dichloromethylene cation

ccl2+

222

SiCl₂

Dichlorosilylene

sicl2

223

FOO

Dioxygen monofluoride radical

foo

224

ClOO

chloroperoxy radical

cloo

225

ClS₂

Sulfur chloride

cls2

226

NF₂

Difluoroamino radical

nf2

227

Cl₂O

Dichlorine monoxide

cl2o

228

I₃^-

triiodide

i3-

229

BHF₂

Difluoroborane

bhf2

230

BHCl₂

Borane, dichloro-

bhcl2

231

CH₂FI

fluoroiodomethane

ch2fi

232

CH₂ClI

chloroiodomethane

ch2cli

233

CH₂BrI

bromoiodomethane

ch2bri

234

CH₂I₂

Diiodomethane

ch2i2

235

CH₂CHF⁺

fluoroethene cation

ch2chf+

236

C₂H₃I

Vinyl iodide

c2h3i

237

CH₃OCl

methyl hypochlorite

ch3ocl

238

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

239

C₂H₅I

Ethyl iodide

c2h5i

240

XeF₂

Xenon difluoride

xef2

241

C₄⁺

Carbon tetramer cation

c4+

242

H₂CCCCH₂

Butatriene

h2cccch2

243

CH₃CCCH₃

2-Butyne

c503173

244

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

245

B(CH₃)₃

trimethylborane

bme3

246

Al(CH₃)₃

trimethyl aluminum

tma

247

C(CH₃)₃

Tert-butyl radical

tbutyl

248

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

249

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

250

SiH(CH₃)₃

trimethylsilane

trimsi

251

P₄

Phosphorus tetramer

252

C₃H₇N

Azetidine

azet

253

Li₂O₂

dilithium dioxide

li2o2

254

K₂O₂

dipotassium dioxide

k2o2

255

B₂O₂

Diboron dioxide

b2o2

256

CO₃^--

carbonate

co3--

257

NO₃

Nitrogen trioxide

no3

258

TeO₃

Tellurium trioxide

teo3

259

HSO₃

Hydroxysulfonyl radical

hso3

260

C₂H₂CO

cyclopropenone

c2h2co

261

HCCCHO

2-propynal

hcccho

262

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

263

H₂CS₃

thiocarbonic acid

h2cs3

264

CH₃COO^-

acetate anion

ch3coo-

265

C₃H₄O

allenol

c9000071

266

NH₂CONH₂⁺

Urea cation

urea+

267

NH₂CSNH₂

Thiourea

thiourea

268

C₂H₄O₂

1,3-dioxetane

c2h4o2

269

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

270

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

271

HCOOHH₂O

Formic acid water dimer

hcoohh2o

272

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

273

C₂H₅OO

ethylperoxy radical

c2h5oo

274

C₂H₆O₂

1,2-Ethanediol

ethdiol

275

CH₃OOCH₃

dimethylperoxide

dmp

276

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

277

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

278

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

279

C₃H₇SH

1-Propanethiol

prsh

280

CH₃CHSHCH₃

2-Propanethiol

isoprsh

281

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

282

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

283

Na₂F₂

Sodium Fluoride Dimer

na2f2

284

Na₂Cl₂

Disodium dichloride

na2cl2

285

C₂F₂

difluoroacetylene

c2f2

286

C₂Cl₂

dichloroacetylene

c2cl2

287

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

288

AlF₂Cl

Aluminum chloride difluoride

alclf2

289

AlFCl₂

Aluminum dichloride fluoride

alcl2f

290

AlCl₃

Aluminum trichloride

alcl3

291

AlBr₃

Aluminum Bromide

albr3

292

ClO₃

Chlorine trioxide

clo3

293

ClO₃^-

chlorate anion

clo3-

294

BrO₃^-

Bromate anion

bro3-

295

CF₃

Trifluoromethyl radical

cf3

296

CCl₃

Trichloromethyl radical

ccl3

297

SeOCl₂

selenium oxychloride

seocl2

298

SbF₃

Antimony Trifluoride

sbf3

299

SbCl₃

Antimony Trichloride

sbcl3

300

AsBr₃

Arsenic tribromide

asbr3

301

NI₃

Nitrogen triiodide

ni3

302

PI₃

Phosphorus triiodide

pi3

303

ClSSCl

Disulfur dichloride

s2cl2

304

IF₃

iodone trifluoride

if3

305

CHF₂Cl

difluorochloromethane

chf2cl

306

CHF₂I

difluoroiodomethane

chf2i

307

CHFClI

fluorochloroiodomethane

chfcli

308

CHCl₂I

dichloroiodomethane

chcl2i

309

CHI₃

Iodoform

chi3

310

C₂H₂F₂

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

c2h2f2e

311

CHClCHCl

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

chclchcle

312

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

313

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

314

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

315

CH₂CFCH₃

2-fluoropropene

2fpro

316

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

317

C₅H₅

cyclopentadienyl radical

c5h5

318

C₅H₆

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

c1574409

319

C₅H₇

1,3-pentadienyl radical

pdyl

320

C₅H₈

1,2-Pentadiene

c591957

321

C₅H₈

1,4-Pentadiene

c591935

322

C₅H₈

2,3-Pentadiene

c591968

323

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

324

C₅H₁₀

1-Butene, 2-methyl-

c563462

325

C₅H₁₀

2-Butene, 2-methyl-

c513359

326

C₅H₁₀

2-Pentene, (E)-

c646048

327

C₅H₁₀

Cyclopentane

c287923

328

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

329

C₅H₁₂

Pentane

pentane

330

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

331

Si(CH₃)₄

tetramethylsilane

tms

332

C₂H₃N₃

1H-1,2,4-Triazole

c288880

333

C₃H₄N₂

1H-Pyrazole

1hpyraz

334

C₄H₅N

2H-pyrrole

pyrrole2

335

C₄H₅N

3H-pyrrole

pyrrole3

336

C₄H₅N

Cyclopropanecarbonitrile

c5500210

337

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

338

C₃H₆N₂

3-Aminopropionitrile

c151188

339

C₅H₈

Spiropentane

c157404

340

C₄H₉N

Cyclobutylamine

cbam

341

C₄H₉N

Pyrrolidine

pyrrolidine

342

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

343

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

344

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

345

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

346

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

347

CaCO₃

Calcium Carbonate

caco3

348

PO₄^---

phosphate

po4---

349

SO₄^--

sulfate

so4--

350

HSO₄^-

bisulfate anion

hso4-

351

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

352

CHOCOOH

oxo acetic acid

oaa

353

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

354

H₃PO₄

Phosphoric Acid

h3po4

355

C₄H₄O⁺

Furan cation

furan+

356

C₃H₄O₂

2-Propenoic acid

propenoic2

357

C₃H₄O₂

propanedial

358

C₃H₄O₂

propenalol

359

C₂H₄O₃

trioxolane124

triox

360

CH₂CHCONH₂

Acrylamide

c79061

361

CH₅N₃S

Hydrazinecarbothioamide

c79196

362

C₄H₆O

cis-2-butenal

butenal2c

363

C₄H₆O

Cyclobutanone

cbutone

364

C₄H₆O

Furan, 2,3-dihydro-

furan23h

365

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

366

C₂H₆N₂O

Urea, methyl-

c598505

367

C₃H₆O₂

1,3-Dioxolane

dioxolane

368

C₃H₇NO

Propanamide

propanam

369

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

370

C₄H₈O

Cyclobutanol

c2919235

371

C₄H₈O

Furan, tetrahydro-

thf

372

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

373

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

374

C₃H₈O₂

1,3-Propanediol

c504632

375

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

376

C₃H₈O₂

Methane, dimethoxy-

c109875

377

C₃H₈O₂

Propylene glycol

c57556

378

C₃H₈S₂

1,3-Propanedithiol

c109808

379

C₄H₁₀O

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

butanol2

380

C₄H₁₀O

Propane, 2-methoxy-

c598538

381

C₄H₁₀O⁺

1-Butanol cation

butanol1+

382

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

383

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

384

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

385

FNO₃

Fluorine nitrate

fno3

386

TiCl₄

Titanium tetrachloride

ticl4

387

ClO₄^-

perchlorate anion

clo4-

388

BF₄^-

tetrafluoroboron anion

bf4-

389

F₃NO

Nitrogen trifluoride oxide

f3no

390

Cl₃PO

Phosphoryl chloride

pcl3o

391

CF₄

Carbon tetrafluoride

cf4

392

SiF₄

Silicon tetrafluoride

sif4

393

TiF₄

Titanium tetrafluoride

tif4

394

CCl₄⁺

Carbon tetrachloride cation

ccl4+

395

SiCl₄

Silane, tetrachloro-

sicl4

396

CF₃I

trifluoroiodomethane

cf3i

397

CBrCl₃

Methane, bromotrichloro-

cbrcl3

398

CCl₃I

trichloroiodomethane

ccl3i

399

CFClBrI

fluorochlorobromoiodomethane

cfclbri

400

CF₂I₂

difluorodiiodomethane

cf2i2

401

CBr₄

Carbon tetrabromide

cbr4

402

CCl₂I₂

dichlorodiiodomethane

ccl2i2

403

CBr₃I

tribromoiododmethane

cbr3i

404

CI₄

tetraiodomethane

ci4

405

SiI₄

silicon tetraiodide

sii4

406

CHClCCl₂

Trichloroethylene

chclccl2

407

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

408

HSO₃F

Fluorosulfonic acid

hso3f

409

CHClCCHCl

1,3-dichloroallene

chclcchcl

410

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

411

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

412

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

413

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

414

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

415

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

416

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

417

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

418

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

419

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

420

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

421

CH₃CClCHCH₃

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

bute2cl2e

422

CH₃CClCHCH₃

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

bute2cl2z

423

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

424

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

425

C₄H₉F

1-fluorobutane

butaf1

426

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

427

XeF₄

Xenon tetrafluoride

xef4

428

C₆H₄

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

c6h4e

429

C₆H₄

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

c6h4z

430

C₆H₅

phenyl

431

C₆H₆

2,4-Hexadiyne

hexadiyne

432

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

433

C₆H₆⁺

Benzene cation

c6h6+

434

C₆H₈

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

c821078

435

C₆H₈

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

hexatri135

436

C₆H₈

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

hetr234c

437

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

438

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

439

C₆H₈

3-Methylenecyclopentene

c930267

440

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

441

C₆H₈

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

c30830207

442

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

443

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

444

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

445

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

446

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

447

C₆H₁₀

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

hexdi24ee

448

C₆H₁₀

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

hexdi24ez

449

C₆H₁₀

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

hexdi24zz

450

C₆H₁₀

2-Hexyne

c764352

451

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

452

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

453

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

454

C₆H₁₂

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

dmcb12t

455

C₆H₁₂

(E)-2-Hexene

e2hexene

456

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

457

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

458

C₆H₁₂

(Z)-hex-2-ene

z2hexene

459

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

460

C₆H₁₂

3-methylenepentane

c760214

461

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

462

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

463

C₆H₁₂

Cyclohexane

cyclohexane

464

C₆H₁₂

Cyclopentane, methyl-

c96377

465

C₆H₁₂

Ethylcyclobutane

c4806615

466

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

467

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

468

C₆H₁₄

Hexane

hexane

469

C₆H₁₄

Pentane, 2-methyl-

penta2

470

C₆H₁₄

Pentane, 3-methyl-

penta3

471

C₄N₂

2-Butynedinitrile

c4n2

472

C₃H₃N₃

1,3,5-Triazine

triazine135

473

CH₃N₅

5-Aminotetrazole

c4418615

474

C₄H₄N₂

1,3-Diazine

diazine13

475

C₄H₄N₂

Pyrazine

pyrazine

476

C₄H₄N₂

Pyridazine

pyridazine

477

C₄H₄N₂

Succinonitrile

c110612

478

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

479

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

480

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

481

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

482

C₅H₅N

E-2,4-pentadienenitrile

bdcn

483

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

484

C₅H₇N

(E)-2-Pentenenitrile

c26294984

485

C₅H₇N

(E)-3-Pentenenitrile

c16529661

486

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

487

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

488

C₅H₇N

Cyclobutanecarbonitrile

c4426113

489

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

490

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

491

C₅H₁₁N

Cyclopentanamine

cypentam

492

C₄H₁₂N₂

1,2-Butanediamine

c4426486

493

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

494

Li₂CO₃

Lithium Carbonate

li2co3

495

Na₂CO₃

Sodium Carbonate

na2co3

496

C₂O₄^--

oxalate anion

c2o4

497

N₂O₄

Dinitrogen tetroxide

n2o4

498

C₄H₄O₂

2(5H)-Furanone

furanone

499

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

500

C₂H₄N₂O₂

Oxalamide

oxalamide

501

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

502

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

503

C₄H₅NO

3-Methylisoxazole

isox3m

504

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

505

C₄H₅NS

4-Methylthiazole

c693958

506

C₅H₆O

2-methylfuran

furan2m

507

C₅H₆O

3-Methylfuran

furan3m

508

C₅H₆S

Thiophene, 2-methyl-

c554143

509

C₅H₆S

Thiophene, 3-methyl-

c616444

510

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

511

C₄H₆O₂

Crotonic Acid

crot

512

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

513

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

514

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

515

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

516

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

517

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

518

C₄H₆OS

Vinyl sulfoxide

c1115157

519

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

520

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

521

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

522

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

523

C₄H₇NO

2-Pyrrolidinone

c616455

524

C₄H₇NO

Methacrylamide

c79390

525

C₄H₇NO

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

c1120645

526

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

527

C₃H₇ONO

Propyl nitrite

prono

528

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

529

CH₃CH(NH₂)COOH

Alanine

alanine

530

CH₃NHCH₂COOH

Sarcosine

sarcosine

531

NH₂CH₂CH₂COOH

β–alanine

betaalanine

532

NH₂COOC₂H₅

Urethane

urethane

533

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

534

C₅H₈O

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

c1487156

535

C₅H₈O

Methyl cyclopropyl ketone

c765435

536

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

537

NH₂CONHC₂H₅

Urea, ethyl-

c625525

538

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

539

C₄H₈O₂

1,4-Dioxane

dioxan14

540

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

541

C₄H₈OS

s-Ethyl thioacetate

c625605

542

C₃H₈O₃

1,2,3-Propanetriol

glycerin

543

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

544

C₄H₉NO

Butanamide

c541355

545

C₄H₉NO

Propanamide, 2-methyl-

c563837

546

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

547

C₅H₁₀O

2-Pentanone

mpk

548

C₅H₁₀O

Cyclopentanol

c96413

549

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

550

C₅H₁₀O

Pentanal

pal

551

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

552

C₅H₁₀S

Cyclopentanethiol

c1679078

553

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

554

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

555

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

556

C₄H₁₀O₂

1,3-Butanediol

budiol13

557

C₄H₁₀O₂

1,4-Butanediol

budiol14

558

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

559

C₄H₁₀OS

Diethyl sulfoxide

c70291

560

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

561

C₄H₁₁NO

Diethylhydroxylamine

c3710847

562

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

563

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

564

C₅H₁₂O

1-Pentanol

pentanol1

565

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

566

C₅H₁₂O

2-Pentanol

peol2

567

C₅H₁₂O

3-Pentanol

pentan3ol

568

C₅H₁₂O

Butane, 1-methoxy-

meobu

569

C₅H₁₂O

Propane, 1-ethoxy-

proet

570

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

571

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

572

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

573

C₅H₁₂S

1-Pentanethiol

c110667

574

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

575

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

576

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

577

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

578

C₅H₁₂S

Ethyl propyl sulfide

c4110503

579

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

580

C₅H₁₂S

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

c6163640

581

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

582

B₂F₄

Diboron tetrafluoride

b2f4

583

B₂Cl₄

Diboron tetrachloride

b2cl4

584

C₂F₄

Tetrafluoroethylene

c2f4

585

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

586

C₂FCl₃

fluorotrichloroethene

c2fcl3

587

C₂Cl₄

Tetrachloroethylene

c2cl4

588

PCl₅

Phosphorus pentachloride

pcl5

589

SbCl₅

Antimony pentachloride

sbcl5

590

IF₅

pentafluoroiodine

if5

591

CF₃CHO

trifluoroacetaldehyde

cf3cho

592

CCl₃CHO

trichloroacetaldehyde

ccl3cho

593

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

594

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

cf3ch2cl

595

C₄H₃ClO

Furan, 2-chloro

fur2cl

596

C₄H₃ClO

Furan,3-chloro

fur3cl

597

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

598

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

599

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

600

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

601

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

602

C₄H₈Cl₂

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

c2211678

603

C₄H₈Cl₂

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

c4028562

604

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

605

C₆H₅CH₂

benzyl radical

benzyl

606

C₇H₈

cycloheptatriene

cht

607

C₇H₈

Norbornadiene

norbor

608

C₇H₈

Quadricyclane

qucy

609

C₇H₁₆

2-methylhexane

2mhex

610

C₇H₁₆

3-methylhexane

hex3m

611

C₇H₁₆

heptane

612

C₆H₇N

2-Methylpyridine

613

C₆H₁₅N

triethylamine

tea

614

N₂O₅

Dinitrogen pentoxide

n2o5

615

C₄H₂O₃

Maleic Anhydride

malan

616

C₅H₅NO

2(1H)-Pyridinone

c72762006

617

C₅H₅NO

2(3H)-Pyridinone

c9000048

618

C₅H₅NO

2(5H)-Pyridinone

c9000037

619

C₅H₅NO

2-Pyridinol

c109104

620

C₅H₅NO

3(2H)-Pyridinone

c9000004

621

C₅H₅NO

3(4H)-Pyridinone

c9000026

622

C₅H₅NO

3(6H)-Pyridinone

c9000015

623

C₅H₅NO

3-Pyridinol

c109002

624

C₅H₅NO

4(1H)-Pryidinone

c9000060

625

C₅H₅NO

4(3H)-Pryidinone

c9000059

626

C₅H₅NO

4-Pyridinol

c626642

627

C₆H₆O

2,4-Cyclohexadienone

c24599573

628

C₆H₅SH

Benzenethiol

phsh

629

HO₂CCHNH₂CH₂OH

Serine

serine

630

C₄H₈O₂S

Sulfolane

sulfolane

631

CH(C₂H₃)₃

trivinyl methane

tvm

632

C₆H₁₂O

hexanal

c6h12o

633

CF₃COF

trifluoroacetyl fluoride

cf3cof

634

CF₃COCl

trifluoroacetyl chloride

cf3cocl

635

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

636

CF₃CHCl₂

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

cf3chcl2

637

CHCl₂CClF₂

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

chcl2cclf2

638

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

639

C₈H₆

benzocyclobutadiene

bcbd

640

C₈H₆

Pentalene

pentalene

641

C₆H₅CHCH₂

Styrene

styrene

642

C₈H₈

cyclooctatetraene

cot

643

CH₃C₆H₄CH₃

meta-xylene

mxylene

644

CH₃C₆H₄CH₃

paraxylene

pxylene

645

C₈H₁₆

cyclooctane

cyclooct

646

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

647

C₈H₁₈

Octane

c8h18

648

C₆H₅CN

phenyl cyanide

phcn

649

C₄O₄^--

squarate dianion

c4o4--

650

S₈

Octasulfur

651

C₆H₄O₂

parabenzoquinone

pbq

652

C₄H₄N₂O₂

Uracil

uracil

653

CF₂ClCF₂Cl

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

cf2clcf2cl

654

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

655

CF₂ClCFCl₂

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

cf2clcfcl2

656

CF₃CCl₃

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

cf3ccl3

657

C₂F₆

hexafluoroethane

c2f6

658

IF₇

Iodine heptafluoride

if7

659

C₆H₄F₂

metadifluorobenzene

mdfb

660

C₉H₈

Indene

indene

661

C₉H₈

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

snt

662

C₉H₂₀

Nonane

nonane

663

C₅H₄N₄

purine

664

C₈H₇N

Indole

indole

665

C₆H₅COOH

benzoic acid

benzo

666

C₃Cl₃N₃

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

c3cl3n3

667

C₆H₃F₃

Benzene trifluoride 123

bzf3a

668

C₈H₁₈O

1-Octanol

octanol

669

C₁₀H₁₆

adamantane

670

C₆N₄

Tetracyanoethylene

tcne

671

C₆N₄^-

tetracyanoethylene anion

tcne-

672

C₃F₈

perfluoropropane

c3f8

673

Fe(CO)₅

Iron pentacarbonyl

ipc

674

Fe(C₅H₅)₂

ferrocene

fecp2

675

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

676

C₁₂H₈

Acenaphthylene

acenaph

677

C₁₂H₁₀

biphenyl

678

C₁₂H₁₀

Heptalene

heptalene

679

C₆H₁₂O₆

Inositol

inositol

680

C₆F₆

hexafluorobenzene

c6f6

681

C₁₄H₁₀

Anthracene

anth

682

C₁₄H₁₀

Phenanthrene

phenanthrene

683

C₁₂H₁₀N₂

azobenzene

684

C₁₆H₁₀

Pyrene

pyrene

685

C₁₈H₁₂

Tetracene

tetracene

686

C₆₀

Buckminsterfullerene

c60

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