CCCBDB List of Species with completed calculations

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List of which calculations are completed at CCSD(T)=FULL /6-31G*

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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	H⁺	Hydrogen atom cation		K_h
4	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
5	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
6	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
7	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
8	He	Helium atom	¹S	K_h
9	He	Helium atom
10	He^-	Helium atom anion	²S	K_h
11	He⁺	Helium atom cation	²S	K_h
12	HeH⁺	Helium hydride cation	¹Σ	C_∞v
13	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
14	Li	Lithium atom	²S	K_h
15	Li^-	Lithium atom anion	¹S	K_h
16	Li⁺	Lithium atom cation	¹S	K_h
17	Na	Sodium atom	²S	K_h
18	Na^-	Sodium atom anion	¹S	K_h
19	Na⁺	Sodium atom cation	¹S	K_h
20	K	Potassium atom	²S	K_h
21	K^-	Potassium atom anion	¹S	K_h
22	K⁺	Potassium atom cation	¹S	K_h
23	Cu^-	Copper atom anion	¹S	K_h
24	Cu⁺	Copper atom cation	¹S	K_h
25	LiH	Lithium Hydride	¹Σ	C_∞v
26	LiH^-	lithium hydride anion	²Σ	C_∞v
27	LiH⁺	lithium hydride cation	²Σ	C_∞v
28	NaH^-	sodium hydride anion	²Σ	C_∞v
29	NaH⁺	sodium hydride cation	²Σ	C_∞v
30	KH	Potassium hydride	¹Σ	C_∞v
31	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
32	Be	Beryllium atom	¹S	K_h
33	Be⁺	Beryllium atom cation	²S	K_h
34	Mg	Magnesium atom	¹S	K_h
35	Mg^-	Magnesium atom anion	²P	K_h
36	Mg⁺	Magnesium atom cation	²S	K_h
37	Ca^-	Calcium atom anion	²D	K_h
38	Ca⁺	Calcium atom cation	²S	K_h
39	Zn	Zinc atom	¹S	K_h
40	BeH	beryllium monohydride	²Σ	C_∞v
41	BeH^-	berylium monohydride anion	¹Σ	C_∞v
42	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
43	MgH	magnesium monohydride	²Σ	C_∞v
44	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
45	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
46	CaH	Calcium monohydride	²Σ	C_∞v
47	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
48	TiH	Titanium monohydride	⁴Φ	C_∞v
49	ZnH⁺	Zinc, protonated
50	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
51	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
52	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
53	BeH₂⁺	Beryllium dihydride cation
54	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
55	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
56	B	Boron atom	²P	K_h
57	B	Boron atom	⁴P	K_h
58	B^-	Boron atom anion	³P	K_h
59	B⁺	Boron atom cation	¹S	K_h
60	Al	Aluminum atom	²P	K_h
61	Al^-	Aluminum atom anion	³P	K_h
62	Al⁺	Aluminum atom cation	¹S	K_h
63	Sc	Scandium atom	²D	K_h
64	Sc⁺	Scandium cation	³D	K_h
65	Ga	Gallium atom	²P
66	Ga^-	Gallium atom anion	³P	O_h
67	Ga⁺	Gallium atom cation	¹S
68	BH	Boron monohydride	¹Σ	C_∞v
69	BH	Boron monohydride	³Π	C_∞v
70	BH^-	boron monohydride anion	⁴Σ	C_∞v
71	BH⁺	boron monohydride cation	²Σ	C_∞v
72	AlH^-	aluminum monohydride anion	²Π	C_∞v
73	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
74	ScH	Scandium monohydride	¹Σ	C_∞v
75	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
76	GaH	Gallium monohydride	¹Σ	C_∞v
77	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
78	BH₂^-	boron dihydride anion	³B₁	C_2v
79	BH₂^-	boron dihydride anion	¹A₁	C_2v
80	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
81	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
82	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
83	BH₃	boron trihydride	¹A₁^'	D_3h
84	BH₃^-	boron trihydride anion	²A₂^"	D_3h
85	BH₃⁺	boron trihydride cation	²E^'	D_3h
86	BH₃⁺	boron trihydride cation	²B₂	C_2v
87	BH₃⁺	boron trihydride cation		C_2v
88	AlH₃	aluminum trihydride	¹A₁^'	D_3h
89	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
90	AlH₃^-	aluminum trihydride anion		C_3v
91	AlH₃⁺	aluminum trihydride cation	²E	D_3h
92	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
93	ScH₃	Scandium trihydride	¹A₁^'	D_3h
94	ScH₃	Scandium trihydride	¹A₁	C_3v
95	GaH₃	Gallium trihydride	¹A₁^'	D_3h
96	BH₄	borohydride	²B₂	C_2v
97	BH₄^-	borohydride anion	¹A₁	T_d
98	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
99	C	Carbon atom	³P₀	K_h
100	C	Carbon atom	³P₁	K_h
101	C^-	Carbon atom anion	⁴S	K_h
102	C^-	Carbon atom anion	²D	K_h
103	C⁺	Carbon atom cation	²P	K_h
104	Si	Silicon atom	³P	K_h
105	Si	Silicon atom	¹S	K_h
106	Si^-	Silicon atom anion	⁴S	K_h
107	Si⁺	Silicon atom cation	²P	K_h
108	Ge	Germanium atom	³P	K_h
109	Ge^-	Germanium anion	⁴S	K_h
110	Ge⁺	Germanium cation	²P	K_h
111	CH	Methylidyne	²Π_1/2	C_∞v
112	CH	Methylidyne	⁴Σ^-	C_∞v
113	CH^-	methylidyne anion	³Σ	C_∞v
114	CH⁺	Methylidyne cation	¹Σ	C_∞v
115	SiH	Silylidyne	²Π	C_∞v
116	SiH^-	silicon monohydride anion	³Σ	C_∞v
117	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
118	GeH	germylidene	²Π	C_∞v
119	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
120	CH₂	Methylene	³B₁	C_2v
121	CH₂	Methylene	³Σ_G	D_∞h
122	CH₂	Methylene	¹A₁	C_2v
123	CH₂^-	methylene anion	²B₁	C_2v
124	CH₂⁺	methylene cation	²A₁	C_2v
125	CH₂⁺	methylene cation	²Π	D_∞h
126	SiH₂	silicon dihydride	¹A₁	C_2v
127	SiH₂	silicon dihydride	³B₁	C_2v
128	SiH₂^-	silicon dihydride anion	²B₁	C_2v
129	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
130	GeH₂	germylene	¹A₁	C_2v
131	GeH₂^-	germylene anion	²B₁	C_2v
132	CH₃	Methyl radical	²A₁	D_3h
133	CH₃^-	methyl anion	¹A₁	C_3v
134	CH₃⁺	methyl cation	¹A₁^'	D_3h
135	SiH₃	Silyl radical	²A₁	C_3v
136	SiH₃^-	Silyl anion	¹A₁	C_3v
137	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
138	GeH₃	Germyl radical	²A₁	C_3v
139	GeH₃⁺	germyl cation	¹A₁^'	D_3h
140	CD₄	methane-d4	¹A₁	T_d
141	CH₂D₂	methane-d2	¹A₁	C_2v
142	CH₃D	methane-d	¹A₁	C_3v
143	CH₄	Methane	¹A₁	T_d
144	CH₄^-	Methane anion	²A₁	T_d
145	CH₄^-	Methane anion	²A₁	C_3v
146	CH₄⁺	Methane cation	²B₁	C_2v
147	CH₄⁺	Methane cation	²T₂	T_d
148	CH₄⁺	Methane cation	²B₂	D_2d
149	CHD₃	methane-d3	¹A₁	C_3v
150	SiH₂D₂	silane-d2
151	SiH₄	Silane	¹A₁	T_d
152	GeH₄	Germane	¹A₁	T_d
153	SiH₅⁺	Silane, protonated
154	N	Nitrogen atom	⁴S	K_h
155	N^-	Nitrogen atom anion	³S	K_h
156	N⁺	Nitrogen atom cation	³P	K_h
157	P	Phosphorus atom	⁴S	K_h
158	P^-	Phosphorus atom anion	³P	K_h
159	P⁺	Phosphorus atom cation	³P	K_h
160	V	Vanadium atom	⁴F	K_h
161	V⁺	Vanadium atom cation	⁵D	K_h
162	As	Arsenic atomic	⁴S	K_h
163	As^-	Arsenic anion	³P	K_h
164	As⁺	Arsenic cation	³P	K_h
165	NH	Imidogen	¹Σ⁺	C_∞v
166	NH^-	Imidogen anion	²Π	C_∞v
167	NH⁺	imidogen cation	²Π	C_∞v
168	PH	phosphorus monohydride	³Σ^-	C_∞v
169	PH	phosphorus monohydride	¹Δ	C_∞v
170	PH^-	phosphorus monohydride anion	²Π	C_∞v
171	PH⁺	phosphorus monohydride cation	²Π	C_∞v
172	AsH	Arsenic monohydride	³Σ	C_∞v
173	AsH	Arsenic monohydride	¹Σ	C_∞v
174	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
175	NH₂	Amino radical	²B₁	C_2v
176	NH₂^-	amino anion	¹A₁	C_2v
177	NH₂⁺	Amino cation	³B₁	C_2v
178	NH₂⁺	Amino cation	¹A₁	C_2v
179	PH₂^-	Phosphino anion	¹A₁	C_2v
180	PH₂⁺	Phosphino cation	¹A₁	C_2v
181	AsH₂	Arsenic dihydride	²A₁	C_2v
182	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
183	NH₃	Ammonia	¹A₁	C_3v
184	NH₃^-	Ammonia anion	²A₁	C_3v
185	NH₃⁺	ammonia cation	²A₂^"	D_3h
186	PH₃	Phosphine	¹A₁	C_3v
187	PH₃⁺	Phosphine cation	²A₁	C_3v
188	AsH₃	Arsine	¹A₁	C_3v
189	AsH₃⁺	Arsine cation	²A₁	C_3v
190	AsH₄⁺	Arsonium
191	NH₄	Ammonium radical
192	NH₄⁺	ammonium cation	¹A₁	T_d
193	PH₄	Phosphoranyl radical
194	PH₄⁺	phosphonium cation
195	O	Oxygen atom	³S	K_h
196	O^-	Oxygen atom anion	²P	K_h
197	O⁺	Oxygen atom cation	⁴S	K_h
198	S	Sulfur atom	³P	K_h
199	S	Sulfur atom
200	S^-	Sulfur atom anion	²P	K_h
201	S⁺	Sulfur atom cation	⁴S	K_h
202	Se	Selenium atom	³P	K_h
203	Se^-	Selenium atom anion	²P	K_h
204	Se⁺	Selenium atom cation	⁴S	K_h
205	OH	Hydroxyl radical	²Π	C_∞v
206	OH^-	hydroxide anion	¹Σ	C_∞v
207	OH⁺	hydoxyl cation	³Σ	C_∞v
208	OH⁺	hydoxyl cation	¹Σ	C_∞v
209	HS	Mercapto radical	²Π	C_∞v
210	HS^-	mercapto anion	¹Σ	C_∞v
211	HS⁺	sulfur monohydride cation	³Σ	C_∞v
212	CrH	Chromium hydride	⁶Σ	C_∞v
213	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
214	HSe	Selenium monohydride	²Π	C_∞v
215	HSe^-	selenium monohydride anion	¹Σ	C_∞v
216	HSe⁺	selenium monohydride cation	³Σ	C_∞v
217	H₂O	Water	¹A₁	C_2v
218	H₂O^-	water anion	²A₁	C_2v
219	H₂O^-	water anion	²A^'	C_s
220	H₂O⁺	water cation	²B₁	C_2v
221	HDO	Water-d1	¹A₁	C_2v
222	H₂S	Hydrogen sulfide	¹A₁	C_2v
223	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
224	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
225	H₂Se	Hydrogen selenide	¹A₁	C_2v
226	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
227	H₃O⁺	hydronium cation	¹A₁	C_3v
228	H₃S⁺	Sulfonium cation	¹A₁	C_3v
229	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
230	F	Fluorine atom	²P	K_h
231	F^-	Fluorine atom anion	¹S	K_h
232	F⁺	Fluorine atom cation	³S	K_h
233	F⁺	Fluorine atom cation	¹D	K_h
234	Cl	Chlorine atom	²P	K_h
235	Cl^-	Chlorine atom anion	¹S	K_h
236	Cl⁺	Chlorine atom cation	³P	K_h
237	Cl⁺	Chlorine atom cation	¹D	K_h
238	Br	Bromine atom	²P	K_h
239	Br^-	Bromine atom anion	¹S	K_h
240	Br⁺	Bromine atom cation	³P	K_h
241	DF	Hydrofluoric acid-d	¹Σ	C_∞v
242	HF	Hydrogen fluoride	¹Σ	C_∞v
243	HF^-	hydrogen fluoride anion	²Σ	C_∞v
244	HF⁺	hydrogen fluoride cation	²Π	C_∞v
245	HCl	Hydrogen chloride	¹Σ	C_∞v
246	HCl^-	hydrogen chloride anion	²Σ	C_∞v
247	HCl⁺	hydrogen chloride cation	²Π	C_∞v
248	HBr	hydrogen bromide	¹Σ	C_∞v
249	HBr^-	hydrogen bromide anion	²Σ	C_∞v
250	HBr⁺	hydrogen bromide cation	²Π	C_∞v
251	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
252	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
253	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
254	Ne	Neon atom	¹S	K_h
255	Ne	Neon atom
256	Ne^-	Neon atom anion	²S	K_h
257	Ne⁺	Neon atom cation	²P	K_h
258	Ar	Argon atom	¹S	K_h
259	Ar^-	Argon atom anion	²S	K_h
260	Ar⁺	Argon atom cation	²P	K_h
261	Kr	Krypton atom	¹S	K_h
262	Kr⁺	Krypton cation	²P	K_h
263	HeLi⁺	Helium Lithium cation
264	NeH	neon hydrogen	²Σ	C_∞v
265	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
266	ArH⁺	Argon hydride cation	¹Σ	C_∞v
267	KrH⁺	Protonated Krypton	¹Σ	C_∞v
268	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
269	Li₂	Lithium diatomic	¹Σ_g	D_∞v
270	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
271	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
272	NaLi	lithium sodium	¹Σ	C_∞v
273	NaLi⁺	lithium sodium cation	²Σ	C_∞v
274	LiK	Lithium Potassium	¹Σ	C_∞v
275	Na₂	Sodium diatomic	¹Σ_g	D_∞h
276	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
277	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
278	NaK	Sodium Potassium	¹Σ	C_∞v
279	NaK⁺	Sodium Potassium diatomic cation		1
280	K₂	Potassium diatomic	¹Σ_g	D_∞h
281	LiBe	Lithium Beryllium	²Σ	C_∞v
282	LiMg	Lithium magnesium	²Σ	C_∞v
283	NaBe	Sodium Beryllium	²Σ	C_∞v
284	NaMg	Sodium Magnesium	²Σ	C_∞v
285	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
286	Be₂	Beryllium diatomic	³Π_g	D_∞h
287	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
288	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
289	BeMg	Beryllium Magnesium	¹Σ	C_∞v
290	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
291	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
292	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
293	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
294	LiB	Lithium boride	³Π	C_∞v
295	LiAl	Lithium Aluminum
296	NaAl	Sodium aluminum	¹Σ	C_∞v
297	BeB	Beryllium monoboride	²Π	C_∞v
298	B₂	Boron diatomic	³Σ_g	D_∞h
299	B₂	Boron diatomic	¹Σ_g	D_∞h
300	B₂	Boron diatomic	⁵Σ_u	D_∞h
301	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
302	B₂⁺	Boron diatomic cation	²Π	D_∞h
303	BAl	Boron Aluminum	³Σ	C_∞v
304	Al₂	Aluminum diatomic	³Σ_g	D_∞h
305	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
306	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
307	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
308	BGa	Boron Gallium	³Σ	C_∞v
309	AlGa	Aluminum Gallium	³Σ	C_∞v
310	AlGa	Aluminum Gallium	¹Σ	C_∞v
311	Ga₂	Gallium diatomic	³P_iu
312	HBBH	Diborane(2)	³Σ_G	D_∞h
313	LiBH₄	Lithium borohydride	¹A₁	C_3v
314	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
315	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
316	B₂H₆	Diborane	¹A_g	D_2h
317	B₂H₆⁺	Diborane cation
318	Al₂H₆	dialane	¹A_G	D_2h
319	Ga₂H₆	digallane	¹A_G	D_2h
320	LiC	Lithium Carbide	⁴Σ	C_∞v
321	BeC	Beryllium Carbide	³Σ^-	C_∞v
322	BeC	Beryllium Carbide
323	CaC	Calcium monocarbide
324	BC	boron monocarbide	⁴Σ^-	C_∞v
325	BC	boron monocarbide	²Π	C_∞v
326	BC^-	boron monocarbide anion	³Π_u	C_∞v
327	BC⁺	boron monocarbide cation	¹Σ	C_∞v
328	AlC	Aluminum carbide	⁴Σ	C_∞v
329	BSi	Boron silicide	⁴Σ	C_∞v
330	BSi	Boron silicide	²Σ	C_∞v
331	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
332	C₂	Carbon diatomic	³Π_u	D_∞h
333	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
334	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
335	C₂⁺	carbon diatomic cation	²Π	D_∞h
336	SiC	silicon monocarbide	³Σ	C_∞v
337	SiC	silicon monocarbide	¹Σ	C_∞v
338	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
339	SiC⁺	silicon monocarbide cation	²Π	C_∞v
340	Si₂	Silicon diatomic	¹Σ_g	D_∞h
341	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
342	Si₂⁺	silcon diatomic cation	²Π	D_∞h
343	GeC	Germanium monocarbide	¹Σ	C_∞v
344	GeC	Germanium monocarbide
345	SiGe	Silicon Germanium
346	Ge₂	Germanium diatomic	³Σ_g	D_∞h
347	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
348	C₂H	Ethynyl radical	²Σ	C_∞v
349	C₂H^-	Ethynyl anion	¹Σ	C_∞v
350	C₂H⁺	Ethynyl cation	³Π	C_∞v
351	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
352	C₂H₂	Acetylene	¹Σ_g	D_∞h
353	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
354	C₂H₂⁺	acetylene cation
355	CCH₂	vinylidene	¹A₁	C_2v
356	CCH₂	vinylidene	³B₂	C_2v
357	H₂CC^-	vinylidene anion
358	HCCH^-	acetylene anion
359	HCCH^-	acetylene anion
360	Si₂H₂	disilyne
361	Si₂H₂	disilyne
362	Si₂H₂	disilyne
363	Si₂H₂	disilyne
364	CH₃Li	methyl lithium	¹A₁	C_3v
365	CH₂BH	methyleneborane	¹A₁	C_2v
366	C₂H₃	vinyl	²A^'	C_s
367	C₂H₃^-	vinyl anion	¹A^'	C_s
368	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
369	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
370	C₂H₄	Ethylene	¹A_g	D_2h
371	C₂H₄^-	Ethylene anion	²B_2g	D_2h
372	C₂H₄^-	Ethylene anion	²A_g	C_2h
373	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
374	C₂H₄⁺	Ethylene cation	²B₃	D₂
375	CH₃CH	methylmethylene	³A^"	C_s
376	Si₂H₄	Disilene
377	Si₂H₄	Disilene
378	Si₂H₄	Disilene
379	CH₃BH₂	methylborane	¹A^'	C_s
380	C₂H₅	Ethyl radical	²A^'	C_s
381	C₂H₅^-	Ethyl anion	¹A^'	C_s
382	C₂H₆	Ethane	¹A_1g	D_3d
383	C₂H₆	Ethane	¹A₁^'	D_3h
384	C₂H₆⁺	ethane cation	²B_g	C_2h
385	Si₂H₆	disilane	¹E_u	D_3d
386	GeH₃CH₃	methyl germane	¹A₁	C_3v
387	C₂H₇⁺	Ethane, protonated	¹A	C₂
388	LiN	Lithium Nitride	³Σ	C_∞v
389	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
390	LiP	Lithium monophosphide
391	LiP	Lithium monophosphide
392	BeN	Beryllium mononitride	⁴Σ	C_∞v
393	BeN	Beryllium mononitride	²Π	C_∞v
394	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
395	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
396	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
397	MgN	Magnesium Nitride
398	MgN	Magnesium Nitride
399	BN^-	boron nitride anion	²Σ	C_∞v
400	AlN^-	aluminum mononitride anion	²Σ	C_∞v
401	AlN⁺	aluminum mononitride cation	²Π	C_∞v
402	BP	Boron monophosphide	³Π	C_∞v
403	BP	Boron monophosphide	¹Σ	C_∞v
404	AlP	Aluminum monophosphide	³Σ	C_∞v
405	AlP	Aluminum monophosphide	³Π	C_∞v
406	AlP	Aluminum monophosphide	¹Σ	C_∞v
407	GaN	Gallium mononitride	³Π	C_∞v
408	GaN	Gallium mononitride	¹Σ	C_∞v
409	GaP	Gallium monophosphide	³Σ	C_∞v
410	GaP	Gallium monophosphide	¹Σ	C_∞v
411	GaAs	Gallium arsenide	³Π
412	GaAs	Gallium arsenide	¹Σ
413	BN	boron nitride	³Π	C_∞v
414	BN	boron nitride	¹Σ	C_∞v
415	BN⁺	boron nitride cation	²Π	C_∞v
416	AlN	Aluminum nitride	³Π_i	C_∞v
417	CN	Cyano radical	²Σ	C_∞v
418	CN^-	cyanide anion	¹Σ	C_∞v
419	CP^-	carbon monophosphide anion	¹Σ	C_∞v
420	CP⁺	carbon monophosphide cation	³Σ	C_∞v
421	SiN^-	silicon mononitride anion	¹Σ	C_∞v
422	SiN⁺	silicon mononitride cation	³Π	C_∞v
423	SiP	Silicon monophosphide	²Π	C_∞v
424	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
425	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
426	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
427	N₂	Nitrogen diatomic
428	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
429	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
430	PN	Phosphorus mononitride	¹Σ	C_∞v
431	PN^-	phosphorus nitride anion	²Π	C_∞v
432	PN⁺	phosphorus nitride cation	²Π	C_∞v
433	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
434	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
435	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
436	AsN	Arsenic mononitride	¹Σ	C_∞v
437	AsP	Arsenic monophosphide	¹Σ	C_∞v
438	As₂	Arsenic diatomic	¹Σ_g	D_∞h
439	HCN	Hydrogen cyanide	¹Σ	C_∞v
440	HCN^-	Hydrogen cyanide anion	²A^'	C_s
441	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
442	HNC⁺	hydrogen isocyanide cation
443	HCP⁺	Phosphaethyne cation
444	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
445	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
446	LiNH₂	lithium amide
447	HBNH	Boranimine	¹Σ	C_∞v
448	CNH₂	Aminomethylidyne radical	²B₂	C_2v
449	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
450	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
451	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
452	HCNH	methyleneazane	²A^'	CS cis
453	HCNH	methyleneazane	²A^'	CS trans
454	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
455	H₂NN	Isodiazene
456	N₂H₂	(E)-diazene	¹A_g	C_2h
457	N₂H₂	(Z)-Diazene	¹A₁	C_2v
458	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
459	CH₂NH	Methanimine	¹A^'	C_s
460	CH₂NH⁺	Methanimine cation
461	CHNH₂	aminomethylene
462	CHNH₂⁺	Aminocarbene cation
463	CH₂PH	Phosphaethene	¹A^'	C_s
464	BH₂NH₂	Boranamine
465	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
466	N₂H₄	Hydrazine	¹A	C₂
467	N₂H₄⁺	hydrazine cation	²A_G	C_2h
468	CH₃NH₂	methyl amine	¹A^'	C_s
469	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
470	SiH₃NH₂	Silane, amino
471	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
472	BH₃PH₃	borane phosphine
473	BH₃NH₃	borane ammonia	¹A₁	C_3v
474	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
475	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
476	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
477	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
478	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
479	N₂H₇⁺	ammonia ammonium dimer
480	LiO	lithium oxide	²Σ	C_∞v
481	LiO^-	lithium oxide anion	¹Σ	C_∞v
482	LiO^-	lithium oxide anion	³Σ	C_∞v
483	LiO⁺	lithium oxide cation	³Σ	C_∞v
484	LiS	Lithium monosulfide	²Π	C_∞v
485	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
486	NaO	sodium monoxide	²Σ	C_∞v
487	NaO^-	sodium oxide anion	¹Σ	C_∞v
488	NaO⁺	sodium oxide cation	³Σ	C_∞v
489	KO	Potassium monoxide	²Σ	C_∞v
490	KO⁺	Potassium monoxide cation	³Σ	C_∞v
491	NaS	Sodium sulfide	²Π	C_∞v
492	LiSe	Lithium monoselenide
493	BeO	beryllium oxide	¹Σ	C_∞v
494	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
495	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
496	MgO	magnesium oxide	¹Σ⁺	C_∞v
497	MgO^-	magnesium oxide anion	²Σ	C_∞v
498	MgO⁺	magnesium oxide cation	²Π	C_∞v
499	CaO	Calcium monoxide	¹Σ	C_∞v
500	MgS^-	magnesium sulfide anion	²Σ	C_∞v

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

K^-

Potassium atom anion

¹S

K_h

K⁺

Potassium atom cation

¹S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

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

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride 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

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

100

Carbon atom

³P₁

K_h

101

C^-

Carbon atom anion

⁴S

K_h

102

C^-

Carbon atom anion

²D

K_h

103

C⁺

Carbon atom cation

²P

K_h

104

Silicon atom

³P

K_h

105

Silicon atom

¹S

K_h

106

Si^-

Silicon atom anion

⁴S

K_h

107

Si⁺

Silicon atom cation

²P

K_h

108

Germanium atom

³P

K_h

109

Ge^-

Germanium anion

⁴S

K_h

110

Ge⁺

Germanium cation

²P

K_h

111

Methylidyne

²Π_1/2

C_∞v

112

Methylidyne

⁴Σ^-

C_∞v

113

CH^-

methylidyne anion

³Σ

C_∞v

114

CH⁺

Methylidyne cation

¹Σ

C_∞v

115

SiH

Silylidyne

²Π

C_∞v

116

SiH^-

silicon monohydride anion

³Σ

C_∞v

117

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

118

GeH

germylidene

²Π

C_∞v

119

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

120

CH₂

Methylene

³B₁

C_2v

121

CH₂

Methylene

³Σ_G

D_∞h

122

CH₂

Methylene

¹A₁

C_2v

123

CH₂^-

methylene anion

²B₁

C_2v

124

CH₂⁺

methylene cation

²A₁

C_2v

125

CH₂⁺

methylene cation

²Π

D_∞h

126

SiH₂

silicon dihydride

¹A₁

C_2v

127

SiH₂

silicon dihydride

³B₁

C_2v

128

SiH₂^-

silicon dihydride anion

²B₁

C_2v

129

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

130

GeH₂

germylene

¹A₁

C_2v

131

GeH₂^-

germylene anion

²B₁

C_2v

132

CH₃

Methyl radical

²A₁

D_3h

133

CH₃^-

methyl anion

¹A₁

C_3v

134

CH₃⁺

methyl cation

¹A₁^'

D_3h

135

SiH₃

Silyl radical

²A₁

C_3v

136

SiH₃^-

Silyl anion

¹A₁

C_3v

137

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

138

GeH₃

Germyl radical

²A₁

C_3v

139

GeH₃⁺

germyl cation

¹A₁^'

D_3h

140

CD₄

methane-d4

¹A₁

T_d

141

CH₂D₂

methane-d2

¹A₁

C_2v

142

CH₃D

methane-d

¹A₁

C_3v

143

CH₄

Methane

¹A₁

T_d

144

CH₄^-

Methane anion

²A₁

T_d

145

CH₄^-

Methane anion

²A₁

C_3v

146

CH₄⁺

Methane cation

²B₁

C_2v

147

CH₄⁺

Methane cation

²T₂

T_d

148

CH₄⁺

Methane cation

²B₂

D_2d

149

CHD₃

methane-d3

¹A₁

C_3v

150

SiH₂D₂

silane-d2

151

SiH₄

Silane

¹A₁

T_d

152

GeH₄

Germane

¹A₁

T_d

153

SiH₅⁺

Silane, protonated

154

Nitrogen atom

⁴S

K_h

155

N^-

Nitrogen atom anion

³S

K_h

156

N⁺

Nitrogen atom cation

³P

K_h

157

Phosphorus atom

⁴S

K_h

158

P^-

Phosphorus atom anion

³P

K_h

159

P⁺

Phosphorus atom cation

³P

K_h

160

Vanadium atom

⁴F

K_h

161

V⁺

Vanadium atom cation

⁵D

K_h

162

Arsenic atomic

⁴S

K_h

163

As^-

Arsenic anion

³P

K_h

164

As⁺

Arsenic cation

³P

K_h

165

Imidogen

¹Σ⁺

C_∞v

166

NH^-

Imidogen anion

²Π

C_∞v

167

NH⁺

imidogen cation

²Π

C_∞v

168

phosphorus monohydride

³Σ^-

C_∞v

169

phosphorus monohydride

¹Δ

C_∞v

170

PH^-

phosphorus monohydride anion

²Π

C_∞v

171

PH⁺

phosphorus monohydride cation

²Π

C_∞v

172

AsH

Arsenic monohydride

³Σ

C_∞v

173

AsH

Arsenic monohydride

¹Σ

C_∞v

174

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

175

NH₂

Amino radical

²B₁

C_2v

176

NH₂^-

amino anion

¹A₁

C_2v

177

NH₂⁺

Amino cation

³B₁

C_2v

178

NH₂⁺

Amino cation

¹A₁

C_2v

179

PH₂^-

Phosphino anion

¹A₁

C_2v

180

PH₂⁺

Phosphino cation

¹A₁

C_2v

181

AsH₂

Arsenic dihydride

²A₁

C_2v

182

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

183

NH₃

Ammonia

¹A₁

C_3v

184

NH₃^-

Ammonia anion

²A₁

C_3v

185

NH₃⁺

ammonia cation

²A₂^"

D_3h

186

PH₃

Phosphine

¹A₁

C_3v

187

PH₃⁺

Phosphine cation

²A₁

C_3v

188

AsH₃

Arsine

¹A₁

C_3v

189

AsH₃⁺

Arsine cation

²A₁

C_3v

190

AsH₄⁺

Arsonium

191

NH₄

Ammonium radical

192

NH₄⁺

ammonium cation

¹A₁

T_d

193

PH₄

Phosphoranyl radical

194

PH₄⁺

phosphonium cation

195

Oxygen atom

³S

K_h

196

O^-

Oxygen atom anion

²P

K_h

197

O⁺

Oxygen atom cation

⁴S

K_h

198

Sulfur atom

³P

K_h

199

Sulfur atom

200

S^-

Sulfur atom anion

²P

K_h

201

S⁺

Sulfur atom cation

⁴S

K_h

202

Selenium atom

³P

K_h

203

Se^-

Selenium atom anion

²P

K_h

204

Se⁺

Selenium atom cation

⁴S

K_h

205

Hydroxyl radical

²Π

C_∞v

206

OH^-

hydroxide anion

¹Σ

C_∞v

207

OH⁺

hydoxyl cation

³Σ

C_∞v

208

OH⁺

hydoxyl cation

¹Σ

C_∞v

209

Mercapto radical

²Π

C_∞v

210

HS^-

mercapto anion

¹Σ

C_∞v

211

HS⁺

sulfur monohydride cation

³Σ

C_∞v

212

CrH

Chromium hydride

⁶Σ

C_∞v

213

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

214

HSe

Selenium monohydride

²Π

C_∞v

215

HSe^-

selenium monohydride anion

¹Σ

C_∞v

216

HSe⁺

selenium monohydride cation

³Σ

C_∞v

217

H₂O

Water

¹A₁

C_2v

218

H₂O^-

water anion

²A₁

C_2v

219

H₂O^-

water anion

²A^'

C_s

220

H₂O⁺

water cation

²B₁

C_2v

221

HDO

Water-d1

¹A₁

C_2v

222

H₂S

Hydrogen sulfide

¹A₁

C_2v

223

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

224

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

225

H₂Se

Hydrogen selenide

¹A₁

C_2v

226

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

227

H₃O⁺

hydronium cation

¹A₁

C_3v

228

H₃S⁺

Sulfonium cation

¹A₁

C_3v

229

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

230

Fluorine atom

²P

K_h

231

F^-

Fluorine atom anion

¹S

K_h

232

F⁺

Fluorine atom cation

³S

K_h

233

F⁺

Fluorine atom cation

¹D

K_h

234

Chlorine atom

²P

K_h

235

Cl^-

Chlorine atom anion

¹S

K_h

236

Cl⁺

Chlorine atom cation

³P

K_h

237

Cl⁺

Chlorine atom cation

¹D

K_h

238

Bromine atom

²P

K_h

239

Br^-

Bromine atom anion

¹S

K_h

240

Br⁺

Bromine atom cation

³P

K_h

241

Hydrofluoric acid-d

¹Σ

C_∞v

242

Hydrogen fluoride

¹Σ

C_∞v

243

HF^-

hydrogen fluoride anion

²Σ

C_∞v

244

HF⁺

hydrogen fluoride cation

²Π

C_∞v

245

HCl

Hydrogen chloride

¹Σ

C_∞v

246

HCl^-

hydrogen chloride anion

²Σ

C_∞v

247

HCl⁺

hydrogen chloride cation

²Π

C_∞v

248

HBr

hydrogen bromide

¹Σ

C_∞v

249

HBr^-

hydrogen bromide anion

²Σ

C_∞v

250

HBr⁺

hydrogen bromide cation

²Π

C_∞v

251

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

252

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

253

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

254

Neon atom

¹S

K_h

255

Neon atom

256

Ne^-

Neon atom anion

²S

K_h

257

Ne⁺

Neon atom cation

²P

K_h

258

Argon atom

¹S

K_h

259

Ar^-

Argon atom anion

²S

K_h

260

Ar⁺

Argon atom cation

²P

K_h

261

Krypton atom

¹S

K_h

262

Kr⁺

Krypton cation

²P

K_h

263

HeLi⁺

Helium Lithium cation

264

NeH

neon hydrogen

²Σ

C_∞v

265

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

266

ArH⁺

Argon hydride cation

¹Σ

C_∞v

267

KrH⁺

Protonated Krypton

¹Σ

C_∞v

268

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

269

Li₂

Lithium diatomic

¹Σ_g

D_∞v

270

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

271

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

272

NaLi

lithium sodium

¹Σ

C_∞v

273

NaLi⁺

lithium sodium cation

²Σ

C_∞v

274

LiK

Lithium Potassium

¹Σ

C_∞v

275

Na₂

Sodium diatomic

¹Σ_g

D_∞h

276

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

277

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

278

NaK

Sodium Potassium

¹Σ

C_∞v

279

NaK⁺

Sodium Potassium diatomic cation

280

K₂

Potassium diatomic

¹Σ_g

D_∞h

281

LiBe

Lithium Beryllium

²Σ

C_∞v

282

LiMg

Lithium magnesium

²Σ

C_∞v

283

NaBe

Sodium Beryllium

²Σ

C_∞v

284

NaMg

Sodium Magnesium

²Σ

C_∞v

285

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

286

Be₂

Beryllium diatomic

³Π_g

D_∞h

287

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

288

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

289

BeMg

Beryllium Magnesium

¹Σ

C_∞v

290

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

291

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

292

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

293

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

294

LiB

Lithium boride

³Π

C_∞v

295

LiAl

Lithium Aluminum

296

NaAl

Sodium aluminum

¹Σ

C_∞v

297

BeB

Beryllium monoboride

²Π

C_∞v

298

B₂

Boron diatomic

³Σ_g

D_∞h

299

B₂

Boron diatomic

¹Σ_g

D_∞h

300

B₂

Boron diatomic

⁵Σ_u

D_∞h

301

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

302

B₂⁺

Boron diatomic cation

²Π

D_∞h

303

BAl

Boron Aluminum

³Σ

C_∞v

304

Al₂

Aluminum diatomic

³Σ_g

D_∞h

305

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

306

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

307

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

308

BGa

Boron Gallium

³Σ

C_∞v

309

AlGa

Aluminum Gallium

³Σ

C_∞v

310

AlGa

Aluminum Gallium

¹Σ

C_∞v

311

Ga₂

Gallium diatomic

³P_iu

312

HBBH

Diborane(2)

³Σ_G

D_∞h

313

LiBH₄

Lithium borohydride

¹A₁

C_3v

314

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

315

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

316

B₂H₆

Diborane

¹A_g

D_2h

317

B₂H₆⁺

Diborane cation

318

Al₂H₆

dialane

¹A_G

D_2h

319

Ga₂H₆

digallane

¹A_G

D_2h

320

LiC

Lithium Carbide

⁴Σ

C_∞v

321

BeC

Beryllium Carbide

³Σ^-

C_∞v

322

BeC

Beryllium Carbide

323

CaC

Calcium monocarbide

324

boron monocarbide

⁴Σ^-

C_∞v

325

boron monocarbide

²Π

C_∞v

326

BC^-

boron monocarbide anion

³Π_u

C_∞v

327

BC⁺

boron monocarbide cation

¹Σ

C_∞v

328

AlC

Aluminum carbide

⁴Σ

C_∞v

329

BSi

Boron silicide

⁴Σ

C_∞v

330

BSi

Boron silicide

²Σ

C_∞v

331

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

332

C₂

Carbon diatomic

³Π_u

D_∞h

333

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

334

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

335

C₂⁺

carbon diatomic cation

²Π

D_∞h

336

SiC

silicon monocarbide

³Σ

C_∞v

337

SiC

silicon monocarbide

¹Σ

C_∞v

338

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

339

SiC⁺

silicon monocarbide cation

²Π

C_∞v

340

Si₂

Silicon diatomic

¹Σ_g

D_∞h

341

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

342

Si₂⁺

silcon diatomic cation

²Π

D_∞h

343

GeC

Germanium monocarbide

¹Σ

C_∞v

344

GeC

Germanium monocarbide

345

SiGe

Silicon Germanium

346

Ge₂

Germanium diatomic

³Σ_g

D_∞h

347

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

348

C₂H

Ethynyl radical

²Σ

C_∞v

349

C₂H^-

Ethynyl anion

¹Σ

C_∞v

350

C₂H⁺

Ethynyl cation

³Π

C_∞v

351

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

352

C₂H₂

Acetylene

¹Σ_g

D_∞h

353

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

354

C₂H₂⁺

acetylene cation

355

CCH₂

vinylidene

¹A₁

C_2v

356

CCH₂

vinylidene

³B₂

C_2v

357

H₂CC^-

vinylidene anion

358

HCCH^-

acetylene anion

359

HCCH^-

acetylene anion

360

Si₂H₂

disilyne

361

Si₂H₂

disilyne

362

Si₂H₂

disilyne

363

Si₂H₂

disilyne

364

CH₃Li

methyl lithium

¹A₁

C_3v

365

CH₂BH

methyleneborane

¹A₁

C_2v

366

C₂H₃

vinyl

²A^'

C_s

367

C₂H₃^-

vinyl anion

¹A^'

C_s

368

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

369

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

370

C₂H₄

Ethylene

¹A_g

D_2h

371

C₂H₄^-

Ethylene anion

²B_2g

D_2h

372

C₂H₄^-

Ethylene anion

²A_g

C_2h

373

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

374

C₂H₄⁺

Ethylene cation

²B₃

D₂

375

CH₃CH

methylmethylene

³A^"

C_s

376

Si₂H₄

Disilene

377

Si₂H₄

Disilene

378

Si₂H₄

Disilene

379

CH₃BH₂

methylborane

¹A^'

C_s

380

C₂H₅

Ethyl radical

²A^'

C_s

381

C₂H₅^-

Ethyl anion

¹A^'

C_s

382

C₂H₆

Ethane

¹A_1g

D_3d

383

C₂H₆

Ethane

¹A₁^'

D_3h

384

C₂H₆⁺

ethane cation

²B_g

C_2h

385

Si₂H₆

disilane

¹E_u

D_3d

386

GeH₃CH₃

methyl germane

¹A₁

C_3v

387

C₂H₇⁺

Ethane, protonated

¹A

C₂

388

LiN

Lithium Nitride

³Σ

C_∞v

389

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

390

LiP

Lithium monophosphide

391

LiP

Lithium monophosphide

392

BeN

Beryllium mononitride

⁴Σ

C_∞v

393

BeN

Beryllium mononitride

²Π

C_∞v

394

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

395

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

396

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

397

MgN

Magnesium Nitride

398

MgN

Magnesium Nitride

399

BN^-

boron nitride anion

²Σ

C_∞v

400

AlN^-

aluminum mononitride anion

²Σ

C_∞v

401

AlN⁺

aluminum mononitride cation

²Π

C_∞v

402

Boron monophosphide

³Π

C_∞v

403

Boron monophosphide

¹Σ

C_∞v

404

AlP

Aluminum monophosphide

³Σ

C_∞v

405

AlP

Aluminum monophosphide

³Π

C_∞v

406

AlP

Aluminum monophosphide

¹Σ

C_∞v

407

GaN

Gallium mononitride

³Π

C_∞v

408

GaN

Gallium mononitride

¹Σ

C_∞v

409

GaP

Gallium monophosphide

³Σ

C_∞v

410

GaP

Gallium monophosphide

¹Σ

C_∞v

411

GaAs

Gallium arsenide

³Π

412

GaAs

Gallium arsenide

¹Σ

413

boron nitride

³Π

C_∞v

414

boron nitride

¹Σ

C_∞v

415

BN⁺

boron nitride cation

²Π

C_∞v

416

AlN

Aluminum nitride

³Π_i

C_∞v

417

Cyano radical

²Σ

C_∞v

418

CN^-

cyanide anion

¹Σ

C_∞v

419

CP^-

carbon monophosphide anion

¹Σ

C_∞v

420

CP⁺

carbon monophosphide cation

³Σ

C_∞v

421

SiN^-

silicon mononitride anion

¹Σ

C_∞v

422

SiN⁺

silicon mononitride cation

³Π

C_∞v

423

SiP

Silicon monophosphide

²Π

C_∞v

424

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

425

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

426

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

427

N₂

Nitrogen diatomic

428

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

429

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

430

Phosphorus mononitride

¹Σ

C_∞v

431

PN^-

phosphorus nitride anion

²Π

C_∞v

432

PN⁺

phosphorus nitride cation

²Π

C_∞v

433

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

434

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

435

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

436

AsN

Arsenic mononitride

¹Σ

C_∞v

437

AsP

Arsenic monophosphide

¹Σ

C_∞v

438

As₂

Arsenic diatomic

¹Σ_g

D_∞h

439

HCN

Hydrogen cyanide

¹Σ

C_∞v

440

HCN^-

Hydrogen cyanide anion

²A^'

C_s

441

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

442

HNC⁺

hydrogen isocyanide cation

443

HCP⁺

Phosphaethyne cation

444

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

445

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

446

LiNH₂

lithium amide

447

HBNH

Boranimine

¹Σ

C_∞v

448

CNH₂

Aminomethylidyne radical

²B₂

C_2v

449

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

450

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

451

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

452

HCNH

methyleneazane

²A^'

CS cis

453

HCNH

methyleneazane

²A^'

CS trans

454

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

455

H₂NN

Isodiazene

456

N₂H₂

(E)-diazene

¹A_g

C_2h

457

N₂H₂

(Z)-Diazene

¹A₁

C_2v

458

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

459

CH₂NH

Methanimine

¹A^'

C_s

460

CH₂NH⁺

Methanimine cation

461

CHNH₂

aminomethylene

462

CHNH₂⁺

Aminocarbene cation

463

CH₂PH

Phosphaethene

¹A^'

C_s

464

BH₂NH₂

Boranamine

465

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

466

N₂H₄

Hydrazine

¹A

C₂

467

N₂H₄⁺

hydrazine cation

²A_G

C_2h

468

CH₃NH₂

methyl amine

¹A^'

C_s

469

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

470

SiH₃NH₂

Silane, amino

471

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

472

BH₃PH₃

borane phosphine

473

BH₃NH₃

borane ammonia

¹A₁

C_3v

474

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

475

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

476

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

477

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

478

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

479

N₂H₇⁺

ammonia ammonium dimer

480

LiO

lithium oxide

²Σ

C_∞v

481

LiO^-

lithium oxide anion

¹Σ

C_∞v

482

LiO^-

lithium oxide anion

³Σ

C_∞v

483

LiO⁺

lithium oxide cation

³Σ

C_∞v

484

LiS

Lithium monosulfide

²Π

C_∞v

485

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

486

NaO

sodium monoxide

²Σ

C_∞v

487

NaO^-

sodium oxide anion

¹Σ

C_∞v

488

NaO⁺

sodium oxide cation

³Σ

C_∞v

489

Potassium monoxide

²Σ

C_∞v

490

KO⁺

Potassium monoxide cation

³Σ

C_∞v

491

NaS

Sodium sulfide

²Π

C_∞v

492

LiSe

Lithium monoselenide

493

BeO

beryllium oxide

¹Σ

C_∞v

494

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

495

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

496

MgO

magnesium oxide

¹Σ⁺

C_∞v

497

MgO^-

magnesium oxide anion

²Σ

C_∞v

498

MgO⁺

magnesium oxide cation

²Π

C_∞v

499

CaO

Calcium monoxide

¹Σ

C_∞v

500

MgS^-

magnesium sulfide anion

²Σ

C_∞v

501

MgS⁺

magnesium sulfide cation

²Π

C_∞v

502

CaS

Calcium sulfide

¹Σ

C_∞v

503

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

504

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

505

boron monoxide

²Σ

C_∞v

506

BO^-

boron monoxide anion

¹Σ

C_∞v

507

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

508

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

509

BS^-

boron monosulfide anion

¹Σ

C_∞v

510

BS⁺

boron monosulfide cation

¹Σ

C_∞v

511

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

512

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

513

ScO

Scandium monoxide

²Σ

C_∞v

514

GaO

Gallium monoxide

²Σ

C_∞v

515

GaS

Gallium monosulfide

516

BO⁺

boron monoxide cation

¹Σ

C_∞v

517

Carbon monoxide

¹Σ

C_∞v

518

Carbon monoxide

³Π

C_∞v

519

CO^-

carbon monoxide anion

²Π

C_∞v

520

CO⁺

carbon monoxide cation

²Σ

C_∞v

521

CS^-

carbon monosulfide anion

²Π

C_∞v

522

CS⁺

carbon monosulfide cation

²Σ

C_∞v

523

SiO

Silicon monoxide

¹Σ

C_∞v

524

SiO^-

silicon monoxide anion

²Π

C_∞v

525

SiO⁺

silicon monoxide cation

²Σ

C_∞v

526

SiS

silicon monosulfide

¹Σ

C_∞v

527

SiS^-

silicon monosulfide anion

²Π

C_∞v

528

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

529

TiO

Titanium monoxide

³Δ

C_∞v

530

CSe

Carbon monoselenide

¹Σ

C_∞v

531

CSe^-

Carbon monoselenide anion

²Π

C_∞v

532

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

533

GeO

Germanium monoxide

¹Σ

C_∞v

534

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

535

GeS

Germanium monosulfide

¹Σ

C_∞v

536

SiSe

Silicon Monoselenide

537

SiSe⁺

Silicon Monoselenide cation

538

GeSe

Germanium monoselenide

539

Nitric oxide

²Π

C_∞v

540

NO^-

nitric oxide anion

³Σ

C_∞v

541

NO^-

nitric oxide anion

¹Δ

C_∞v

542

NO⁺

nitric oxide cation

¹Σ

C_∞v

543

Mononitrogen monosulfide

²Π

C_∞v

544

NS^-

nitrogen sulfide anion

³Σ

C_∞v

545

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

546

Phosphorus monoxide

²Π

C_∞v

547

PO^-

phosphorus monoxide anion

³Σ

C_∞v

548

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

549

phosphorus sulfide

²Σ

C_∞v

550

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

551

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

552

Vanadium monoxide

⁴Σ^-

553

AsO

Arsenic monoxide

²Π

C_∞v

554

NSe

Nitrogen monoselenide

²Π

C_∞v

555

AsS

Arsenic monosulfide

²Π

C_∞v

556

PSe

Phosphorus monoselenide

²Π

C_∞v

557

AsSe

Arsenic monoselenide

²Π

C_∞v

558

O₂

Oxygen diatomic

³Σ_g

D_∞h

559

O₂

Oxygen diatomic

¹Δ_g

D_∞h

560

O₂^-

oxygen diatomic anion

²Π

D_∞h

561

O₂^--

dioxygen dianion

562

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

563

Sulfur monoxide

³Σ

C_∞v

564

Sulfur monoxide

¹Σ

C_∞v

565

SO^-

sulfur monoxide anion

²Π

C_∞v

566

SO⁺

sulfur monoxide cation

²Π

C_∞v

567

S₂

Sulfur diatomic

³Σ_g

D_∞h

568

S₂

Sulfur diatomic

¹Σ

D_∞h

569

S₂^-

sulfur diatomic anion

²Π

D_∞h

570

S₂⁺

sulfur diatomic cation

²Π

D_∞h

571

SeO

Selenium monoxide

³Σ

C_∞v

572

SeO

Selenium monoxide

¹?

C_∞v

573

SeO^-

selenium monoxide anion

²Π

C_∞v

574

SeO⁺

selenium monoxide cation

²Π

C_∞v

575

SeS^-

selenium monosulfide anion

²Π

C_∞v

576

SeS⁺

selenium monosulfide cation

²Π

C_∞v

577

Se₂

Selenium diatomic

³Σ_g

D_∞h

578

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

579

Se₂^-

selenium diatomic anion

²Π

D_∞h

580

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

581

LiOH

lithium hydroxide

¹Σ

C_∞v

582

KOH

Potassium hydroxide

¹Σ

C_∞v

583

BeOH

beryllium monohydroxide

²A^'

C_s

584

BeOH

beryllium monohydroxide

²Σ

C_∞v

585

HBO

Boron hydride oxide

¹Σ

C_∞v

586

HBS

hydrogen boron sulfide

¹Σ

C_∞v

587

COH

Hydroxymethylidyne

588

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

589

HCO

Formyl radical

²A^'

C_s

590

HCO^-

formyl anion

¹A^'

C_s

591

HCO⁺

Formyl cation

¹Σ

C_∞v

592

HCS

Thioformyl radical

²A^'

C_s

593

HCS^-

Thioformyl anion

¹A^'

C_s

594

HCS⁺

Thioformyl cation

¹Σ

C_∞v

595

HNO

Nitrosyl hydride

¹A^'

C_s

596

HNO^-

Nitrosyl hydride anion

²A^"

C_s

597

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

598

NOH

Hydroxyimidogen

³A^"

C_s

599

NOH⁺

O-protonated nitric oxide

²A^'

C_s

600

HNS

Sulfur imide

¹A^'

C_s

601

HNS^-

Sulfur imide anion

²A

C_s

602

HO₂

Hydroperoxy radical

²A^"

C_s

603

HO₂^-

Hydroperoxy anion

¹A^'

C_s

604

HO₂⁺

Hydroperoxy cation

³A^"

C_s

605

HSO⁺

Sulfur Monoxide, S-protonated

606

SOH

Sulfur Hydroxide

607

SOH⁺

Sulfur Monoxide, protonated

608

HS₂

Thiosulfeno radical

²A^"

C_s

609

H₂CO

Formaldehyde

¹A₁

C_2v

610

H₂CO^-

formaldehyde anion

²A^'

C_s

611

H₂CO^-

formaldehyde anion

612

H₂CO⁺

formaldehyde cation

²B₂

C_2v

613

HOCH

hydroxycarbene

¹A^'

CS trans

614

HOCH

hydroxycarbene

¹A^'

CS cis

615

H₂CS

Thioformaldehyde

¹A₁

C_2v

616

H₂CS^-

thioformaldehyde anion

617

H₂CS^-

thioformaldehyde anion

618

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

619

H₂CSe

Selenoformaldehyde

620

H₂NO

nitroxide

²B₁

C_2v

621

H₂NO

nitroxide

²A^'

C_s

622

H₂O₂

Hydrogen peroxide

¹A

C₂

623

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

624

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

625

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

626

H₂OO

water oxide

627

HOSH

hydrogen thioperoxide

628

H₂S₂

Disulfane

¹A

C₂

629

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

630

H₂Se₂

hydrogen diselenide

631

CH₂OH

Hydroxymethyl radical

²A

C₁

632

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

633

CH₃O^-

methoxy anion

¹A₁

C_3v

634

CH₃O⁺

Methoxy cation

³A₁

C_3v

635

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

636

NH₂OH

hydroxylamine

¹A^'

C_s

637

NH₂OH⁺

Hydroxylamine cation

638

NH₃O

Ammonia Oxide

¹A₁

C_3v

639

H₂POH

Phosphinous acid

¹A₁^'

CS trans

640

H₂POH

Phosphinous acid

¹A₁^'

CS cis

641

H₃PO

Phosphine oxide

¹A₁

C_3v

642

NH₂SH

Thiohydroxylamine

643

NH₂SH

Thiohydroxylamine

644

NH₃S

sulfidoazane

645

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

646

CH₃OH

Methyl alcohol

¹A^'

C_s

647

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

648

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

649

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

650

CH₃OH⁺

Methyl alcohol cation

²A

C₁

651

CH₃SH

Methanethiol

¹A^'

C_s

652

CH₃SH⁺

Methanethiol cation

²A^"

C_s

653

SiH₃OH

silanol

654

CH₃SeH

Methane selenol

¹A^'

C_s

655

NH₂OH₂⁺

protonated hydroxylamine

656

NH₃OH⁺

N-protonated hydroxylamine

657

H₂OH₂O

water dimer

¹A^'

C_s

658

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

659

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

660

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

661

LiF

lithium fluoride

¹Σ

C_∞v

662

LiCl

lithium chloride

¹Σ

C_∞v

663

LiCl^-

lithium chloride anion

²Σ

C_∞v

664

LiCl⁺

lithium chloride cation

²Π

C_∞v

665

NaF

sodium fluoride

¹Σ

C_∞v

666

NaF^-

sodium fluoride anion

²Σ

C_∞v

667

NaF⁺

sodium fluoride cation

²Σ

C_∞v

668

Potassium Fluoride

¹Σ

C_∞v

669

NaCl

Sodium Chloride

¹Σ

C_∞v

670

NaCl^-

sodium chloride anion

²Σ

C_∞v

671

NaCl⁺

sodium chloride cation

²Π

C_∞v

672

KCl

Potassium Chloride

¹Σ

C_∞v

673

LiBr

Lithium Bromide

¹Σ

C_∞v

674

LiBr^-

lithium bromide anion

²Σ

C_∞v

675

LiBr⁺

lithium bromide cation

²Π

C_∞v

676

NaBr^-

sodium bromide anion

²Σ

C_∞v

677

NaBr⁺

sodium bromide cation

²Π

C_∞v

678

KBr

Potassium Bromide

¹Σ

C_∞v

679

LiF^-

lithium fluoride anion

²Σ

C_∞v

680

LiF⁺

lithium fluoride cation

²Π

C_∞v

681

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

682

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

683

BeCl

beryllium monochloride

²Σ

C_∞v

684

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

685

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

686

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

687

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

688

TiCl

Titanium Monochloride

⁴Σ

C_∞v

689

ZnF

Zinc monofluoride

²Σ

C_∞v

690

CaBr

Calcium monobromide

691

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

692

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

693

Boron monofluoride

¹Σ

C_∞v

694

BF^-

Boron monofluoride anion

²Π

C_∞v

695

BF⁺

Boron monofluoride cation

²Σ

C_∞v

696

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

697

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

698

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

699

BCl^-

boron monochloride anion

²Π

C_∞v

700

BCl⁺

boron monochloride cation

²Σ

C_∞v

701

AlCl

Aluminum monochloride

¹Σ

C_∞v

702

AlCl^-

aluminum monochloride anion

²Π

C_∞v

703

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

704

ScF

Scandium monofluoride

¹Σ

C_∞v

705

BBr

Boron monobromide

¹Σ

C_∞v

706

GaF

Gallium monofluoride

¹Σ

C_∞v

707

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

708

AlBr

Aluminum monobromide

709

GaCl

Gallium monochloride

¹Σ_G

C_∞v

710

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

711

GaBr

Gallium monobromide

712

Fluoromethylidyne

²Π

C_∞v

713

CF^-

carbon monofluoride anion

¹Σ

C_∞v

714

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

715

CCl^-

carbon monochloride anion

³Σ

C_∞v

716

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

717

SiF

silicon monofluoride

²Π

C_∞v

718

SiF^-

silicon monofluoride anion

³Σ

C_∞v

719

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

720

SiCl

Clorosilylidyne

²Π

C_∞v

721

SiCl^-

silicon monochloride anion

³Σ

C_∞v

722

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

723

CBr

Carbon monobromide

²Π

C_∞v

724

GeF

Germanium monofluoride

²Π

C_∞v

725

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

726

GeCl

Germanium monochloride

²Π

C_∞v

727

GeCl⁺

Germanium monochloride cation

728

SiBr

Silicon monobromide

²Π

C_∞v

729

SiBr⁺

Silicon monobromide cation

730

nitrogen fluoride

³Σ

C_∞v

731

nitrogen fluoride

¹Σ

C_∞v

732

NF^-

nitrogen monofluorine anion

²Π

C_∞v

733

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

734

NCl

nitrogen monochloride

³Σ

C_∞v

735

NCl^-

nitrogen monochloride anion

²Π

C_∞v

736

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

737

phosphorus monofluoride

¹Δ

C_∞v

738

PF^-

phosphorus monofluoride anion

²Π

C_∞v

739

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

740

PCl

phosphorus chloride

¹Σ

C_∞v

741

PCl^-

phosphorus monochloride anion

²Π

C_∞v

742

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

743

AsF

Arsenic monofluoride

³Σ

C_∞v

744

AsF

Arsenic monofluoride

¹Δ

C_∞v

745

NBr

nitrogen monobromide

³Σ^-

C_∞v

746

AsCl

Arsenic monochloride

³Σ

C_∞v

747

PBr

Phosphorus monobromide

748

Oxygen monofluoride

²Π

C_∞v

749

FO^-

flourine oxide anion

¹Σ

C_∞v

750

FO⁺

fluorine monoxide cation

³Σ

C_∞v

751

ClO

Monochlorine monoxide

²Π

C_∞v

752

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

753

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

754

Monosulfur monofluoride

²Π

C_∞v

755

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

756

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

757

SCl

sulfur monochloride

²Π

C_∞v

758

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

759

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

760

BrO

Bromine monoxide

²Π

C_∞v

761

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

762

BrO⁺

Bromine monoxide cation

763

SeF

Selenium monofluoride

²Π

C_∞v

764

SBr

Sulfur monobromide radical

765

SBr⁺

Sulfur monobromide cation

766

SeCl

Selenium monochloride

²Π

C_∞v

767

SeBr

Selenium monobromide

768

BrCl

Bromine monochloride

¹Σ

C_∞v

769

F₂

Fluorine diatomic

¹Σ_g

D_∞h

770

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

771

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

772

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

773

ClF^-

clorine monofluoride anion

²Σ

C_∞v

774

ClF⁺

clorine monofluoride cation

²Π

C_∞v

775

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

776

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

777

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

778

BrF

Bromine monofluoride

¹Σ

C_∞v

779

BrF^-

bromine fluoride anion

²Σ

C_∞v

780

BrF⁺

bromine fluoride cation

²Π

C_∞v

781

BrCl^-

bromine chloride anion

²Σ

C_∞v

782

BrCl⁺

bromine chloride cation

²Π

C_∞v

783

Br₂

Bromine diatomic

¹Σ_g

D_∞h

784

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

785

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

786

HCF

Fluoromethylene

¹A^'

C_s

787

HCF

Fluoromethylene

³A^"

C_s

788

HCCl

Chloromethylene

¹A^'

C_s

789

HCCl

Chloromethylene

³A^"

C_s

790

HSiF

fluorosilylene

791

HSiCl

Chlorosilylene

792

HSiBr

monobromosilylene

793

CHBr

bromomethylene

¹A^'

C_s

794

CHBr

bromomethylene

³A^"

C_s

795

HOF

Hypofluorous acid

¹A^'

C_s

796

HOCl

hypochlorous acid

¹A^'

C_s

797

HOCl⁺

hypochlorous acid cation

798

HOBr

Hypobromous acid

¹A^'

C_s

799

HOBr⁺

Hypobromous acid cation

²A^"

C_s

800

F₂H⁺

Fluorine, protonated

¹A^'

C_s

801

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

802

ClFH⁺

Chlorine fluoride, F-protonated

803

FClH⁺

Chlorine fluoride, Cl-protonated

804

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

805

CH₂Br

bromomethyl radical

²A^'

C_s

806

CH₂Br

bromomethyl radical

807

CH₂F

fluoromethyl radical

²A

C_s

808

CH₂F⁺

fluoromethyl cation

809

CH₂Cl⁺

chloromethyl cation

810

CH₂Cl

chloromethyl radical

²A^'

C_s

811

CH₂Cl

chloromethyl radical

²B₁

C_2v

812

NH₂F

monofluoroamine

¹A^'

C_s

813

NH₂Cl

chloramine

¹A^'

C_s

814

CH₃F⁺

methyl fluoride cation

815

CD₃F

methylfluoride-d3

¹A₁

C_3v

816

CH₃F

Methyl fluoride

¹A₁

C_3v

817

CD₃Cl

methyl chloride d3

¹A₁

C_3v

818

CH₃Cl

Methyl chloride

¹A₁

C_3v

819

CH₃Cl⁺

Methyl chloride cation

820

SiH₃F

monofluorosilane

¹A₁

C_3v

821

SiH₃Cl

chlorosilane

¹A₁

C₁

822

CH₃Br

methyl bromide

¹A₁

C_3v

823

GeH₃F

monofluorogermane

824

GeH₃Cl

monochlorogermane

825

SiH₃Br

bromosilane

¹A₁

C_3v

826

NH₃Cl⁺

protonated monochloroammonia

827

CH₃ClH⁺

methyl chloride, protonated

828

NH₄Cl

Ammonium chloride

829

LiNe⁺

Lithium Neon cation

830

Ne₂

Neon diatomic

¹Σ_g

D_∞h

831

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

832

Ar₂

Argon diatomic

¹S_g

D_∞h

833

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

834

Li₃

Lithium trimer

²B₂

C_2v

835

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

836

C₃

carbon trimer

¹Σ_g

D_∞h

837

C₃

carbon trimer

¹A₁

C_2v

838

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

839

SiC₂

Silicon dicarbide

840

C₃H₃

cyclopropenyl radical

²A^'

C_s

841

C₃H₃^-

Propargyl anion

¹A^'

C_s

842

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

843

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

844

C₃H₄

cyclopropene

¹A₁

C_2v

845

CH₂CCH₂

allene

¹A₁

D_2d

846

CH₃CCH

propyne

¹A^'

C_3v

847

C₃H₅

Allyl radical

²A₂

C_2v

848

C₃H₅

Allyl radical

²A^"

C_s

849

C₃H₅⁺

Allyl cation

¹A₁

C_2v

850

CH₃CHCH

1-propenyl radical

²A^'

C_s

851

C₃H₆

Cyclopropane

¹A₁^'

D_3h

852

CH₂CHCH₃

Propene

¹A^'

C_s

853

C₃H₇

n-Propyl radical

²A^"

C₁

854

C₃H₇⁺

cyclopropane, protonated

855

CH₃CHCH₃

Isopropyl radical

²A

C₂

856

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

857

C₃H₈

Propane

¹A₁

C_2v

858

Si₃H₈

trisilane

859

LiCN

lithium cyanide

¹Σ

C*V LiCN

860

LiCN

lithium cyanide

¹A^'

C_s

861

LiCN

lithium cyanide

¹Σ

C*V LiNC

862

NaCN

Sodium Cyanide

¹Σ

C_∞v

863

NaCN

Sodium Cyanide

¹A

C_s

864

NaCN

Sodium Cyanide

¹Σ

C_∞v

865

KCN

Potassium cyanide

¹Σ

C_∞v

866

KCN

Potassium cyanide

¹Σ

C_∞v

867

KCN

Potassium cyanide

¹A^'

C_s

868

ZnCN

Zinc monocyanide

²Σ

C_∞v

869

ZnNC

Zinc isocyanide

²Σ

C_∞v

870

AlCN

Aluminum monocyanide

871

AlNC

Aluminum isocyanide

872

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

873

CNN

Diazocarbene

874

NCN

Cyanoimidogen

³Σ_g

D_∞h

875

NCN

Cyanoimidogen

¹Σ_g

D_∞h

876

N₃

azide radical

²Π_g

D_∞h

877

N₃^-

azide anion

¹Σ_G

D_∞h

878

N₃⁺

azide cation

³Σ_g

D_∞h

879

N₃⁺

azide cation

³Σ

C_∞v

880

HCCN

cyanomethylene

³A^"

C_s

881

HCCN

cyanomethylene

³Σ

C_∞v

882

HCCN

cyanomethylene

883

HN₃

hydrogen azide

¹A^'

C_s

884

HN₃⁺

Hydrazoic acid cation

885

HNCNH

diiminomethane

¹A

C₂

886

CH₂NN

diazomethane

¹A₁

C_2v

887

NH₂CN

cyanamide

¹A₁

C_2v

888

HNNNH⁺

1,2-Triazadienium

889

NH₂NN⁺

hydrazoic acid, protonated

890

CH₃CN

Acetonitrile

¹A₁

C_3v

891

CH₃CN^-

acetonitrile anion

²E

C_3v

892

CH₃CN^-

acetonitrile anion

²A^'

C_s

893

CH₃CN⁺

Acetonitrile cation

²E

C_3v

894

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

895

CHNCH₂

2H-Azirine

896

CHNHCH

1H-Azirine

897

H₂CCNH

Ethenimine

898

H₂CNCH

methyleneaminomethylene

899

HCCNH₂

Ethynamine

900

HCNCH₂⁺

2H-Azirine cation

901

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

902

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

903

NH₂CNH⁺

cyanamide, cn protonated

904

NH₃CN⁺

cyanamide, amine protonated

905

CH₂CHNH

vinylazine

²A^"

CS cis

906

CH₂CHNH

vinylazine

²A^"

CS trans

907

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

908

CH₃CHNH

ethanimine

¹A^'

CS NH down

909

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

910

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

911

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

912

CH₃CH₂NH₂

Ethylamine

913

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

914

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

915

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

916

Li₂O

dilithium oxide

¹Σ_g

D_∞h

917

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

918

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

919

Li₂S

dilithium sulfide

¹A₁

C_2v

920

Na₂O

disodium monoxide

¹Σ_g

Linear

921

Na₂O

disodium monoxide

¹A₁

C_2v

922

Na₂S

Sodium sulfide

923

Na₂S

Sodium sulfide

924

LiO₂

Lithium dioxide

925

NaO₂

Sodium superoxide

926

CCO

Dicarbon monoxide

³Σ

C_∞v

927

CCO

Dicarbon monoxide

¹Π

C_∞v

928

NCO

isocyanato radical

²Π

C_∞v

929

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

930

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

931

N₂O

Nitrous oxide

¹Σ

C_∞v

932

N₂O^-

Nitrous oxide anion

²A^'

C_s

933

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

934

NNS

Nitrogen sulfide

¹Σ

C_∞v

935

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

936

CO₂

Carbon dioxide

¹Σ_g

D_∞h

937

CO₂^-

Carbon dioxide anion

²A₁

C_2v

938

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

939

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

940

OCS

Carbonyl sulfide

¹Σ

C_∞v

941

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

942

CS₂

Carbon disulfide

¹Σ_g

D_∞h

943

CS₂^-

Carbon disulfide anion

²A₁

C_2v

944

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

945

TiO₂

Titanium dioxide

¹A₁

C_2v

946

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

947

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

948

OCSe

Carbonyl selenide

¹Σ

C_∞v

949

SCSe

Carbon sulfide selenide

950

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

951

CSe₂

Carbon diselenide

¹A₁

D_∞h

952

NO₂

Nitrogen dioxide

²A₁

C_2v

953

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

954

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

955

NSO

sulfinyl amidogen

956

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

957

SNO

Nitrogen oxide sulfide

958

AsO₂

Aresenic dioxide

²A₁

C_2v

959

O₃

Ozone

¹A₁

C_s

960

O₃⁺

Ozone cation

²A₁

C_2v

961

SO₂

Sulfur dioxide

¹A₁

C_2v

962

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

963

SSO

Disulfur monoxide

¹A^'

C_s

964

S₃

Sulfur trimer

¹A₁

C_2v

965

S₃

Sulfur trimer

966

S₃^-

Sulfur trimer anion

²B₁

C_2v

967

S₃⁺

Sulfur trimer cation

²B₂

C_2v

968

SeO₂

Selenium dioxide

¹A₁

C_2v

969

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

970

HCCO

ketenyl radical

²Π

C_∞v

971

HCCO

ketenyl radical

²A^"

C_s

972

HCNO

fulminic acid

¹Σ

C_∞v

973

HCNO

fulminic acid

¹A^'

C_s

974

HNCS

Isothiocyanic acid

975

HNCS

Isothiocyanic acid

976

HSCN

thiocyanic acid

¹A^'

C_s

977

HCO₂^-

formate anion

¹A₁

C_2v

978

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

979

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

980

HCOO

formate neutral radical

²A^'

C_s

981

HOCO

Hydrocarboxyl radical

¹A^'

cis

982

HOCO

Hydrocarboxyl radical

¹A^'

trans

983

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

984

HNO₂⁺

nitrous acid cation

²A^'

C_s

985

O₃H⁺

protonated ozone

¹A^'

C_s

986

O₃H⁺

protonated ozone

987

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

988

C₂H₂O

Oxirene

¹A₁

C_2v

989

CH₂CO

Ketene

¹A₁

C_2v

990

CH₂CO⁺

Ketene cation

²B₁

C_2v

991

CH₂CS

Thioketene

992

Be(OH)₂

Beryllium hydroxide

993

Be(OH)₂

Beryllium hydroxide

994

Be(OH)₂

Beryllium hydroxide

995

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

996

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

997

NH₂NO

Nitrosamide

¹A

C₁

998

H₂COO

Dioxymethyl radical

²A^'

C_s

999

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1000

HCOOH

Formic acid

¹A^'

C_s

1001

HCOOH

Formic acid

1002

H₂O₃

Hydrogen trioxide

¹A

C₂

1003

HSSSH

trisulfane

¹A

C₂

1004

HSSSH

trisulfane

¹A^'

C_s

1005

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1006

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

1007

BH₃CO

Borane carbonyl

¹A₁

C_3v

1008

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

1009

CH₂CHO

Vinyloxy radical

²A^"

C_s

1010

CH₂COH⁺

ketene, protonated

1011

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1012

CH₂NOH

formaldoxime

¹A^'

C_s

1013

CH₃NO

nitrosomethane

¹A^'

C_s

1014

CHONH₂

formamide

¹A^'

Planar

1015

CHONH₂

formamide

¹A

Non-Planar

1016

CNOH₃

1,2-oxaziridine

¹A

C₁

1017

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1018

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1019

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1020

CHSNH₂

thioformamide

1021

NHCHSH

Methanimidothioic acid

1022

CH₂OOH

CH2OOH radical

²A

C₁

1023

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1024

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1025

C₂H₄O⁺

ethylene oxide cation

1026

CH₃CHO

Acetaldehyde

¹A^'

C_s

1027

CH₃CHO⁺

acetaldehyde cation

1028

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1029

C₂H₄S

Thiirane

¹A₁

C_2v

1030

CH₂CHSH

Ethenethiol

1031

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1032

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1033

NH₂CHOH⁺

Formamide, O-protonated

1034

CH₂(OH)₂

methanediol

¹A

C₂

1035

CH₃SSH

Hydrogen methyl disulfide

1036

HSCH₂SH

Methanedithiol

1037

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1038

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1039

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1040

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

1041

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

1042

CH₃OCH₂

methoxymethyl radical

²A

C₁

1043

NH₂CH₂OH

aminomethanol

1044

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1045

CH₃CH₂SH

ethanethiol

¹A

C₁

1046

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1047

CH₃SCH₃⁺

dimethyl sulfide cation

1048

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1049

CuF₂

Copper difluoride

²Π_g

D_∞h

1050

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1051

ClCN

chlorocyanogen

¹Σ

C_∞v

1052

BrCN

Cyanogen bromide

¹Σ

C_∞v

1053

FBO

Boron monofluoride monoxide

1054

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1055

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1056

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1057

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1058

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1059

ZnCl₂

Zinc dichloride

¹A₁

C_2v

1060

BeBr₂

Beryllium bromide

1061

CaBr₂

Calcium dibromide

1062

FCO

Carbonyl fluoride

²A^'

C_s

1063

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1064

ClCO

carbonyl monochloride

²A^'

C_s

1065

BF₂

Boron difluoride radical

²A₁

C_2v

1066

FNO

Nitrosyl fluoride

¹A^'

C_s

1067

ClNO

Nitrosyl chloride

¹A^'

C_s

1068

FNS

Thionitrosyl fluoride

¹A^'

C_s

1069

FSN

Thiazyl fluoride

¹A^'

C_s

1070

OPCl

Phosphorus oxychloride

1071

BrNO

Nitrosyl bromide

¹A^'

C_s

1072

CF₂

Difluoromethylene

¹A₁

D_∞h

1073

CF₂

Difluoromethylene

³B₁

C_2v

1074

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1075

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1076

CFCl

chlorofluoromethylene

¹A^'

C_s

1077

SiF₂

Silicon difluoride

¹A₁

C_2v

1078

SiF₂

Silicon difluoride

³B₁

C_2v

1079

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

1080

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1081

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1082

GeF₂

Germanium difluoride

¹A₁

C_2v

1083

GeCl₂

Germanium dichloride

¹A₁

C_2v

1084

CBr₂

dibromomethylene

¹A₁

C_2v

1085

CBr₂

dibromomethylene

³B₁

C_2v

1086

FOO⁺

Fluorine dioxide cation

1087

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1088

OClO

Chlorine dioxide

²B₁

D_∞h

1089

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1090

ClSO

Sulfur chloride oxide

²A^"

C_s

1091

BrOO

Bromine dioxide

1092

OBrO

Bromine dioxide radical

²B₁

C_2v

1093

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1094

PF₂

Phosphorus difluoride

1095

PF₂⁺

Phosphorus difluoride cation

1096

FClO

chlorosyl fluoride

¹A^'

C_s

1097

ClOF

Chlorine hypofluorite

¹A^'

C_s

1098

SF₂

sulfur difluoride

¹A₁

C_2v

1099

SF₂^-

sulfur difluoride anion

²A^'

C_s

1100

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1101

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1102

SCl₂

Sulfur dichloride

¹A₁

C_2v

1103

SeF₂

Selenium difluoride

1104

BrOCl

Bromine hypochlorite

¹A^'

C_s

1105

SeCl₂

Selenium Dichloride

1106

SBr₂

Sulfur dibromide

1107

SeBr₂

Selenium dibromide

1108

BrOBr

Bromine oxide

¹A₁

C_2v

1109

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1110

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1111

Br₃^-

tribromide anion

1112

SFCl

Sulfur chloride fluoride

1113

HCCF

Fluoroacetylene

¹Σ

C_∞v

1114

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1115

HCCCl

Chloroacetylene

¹Σ

C_∞v

1116

HCCBr

bromoacetylene

¹Σ

C_∞v

1117

HFCO⁺

formyl fluoride cation

²A^'

C_s

1118

COHCl

Formyl chloride

¹A^'

C_s

1119

COHBr

Formyl bromide

¹A^'

C_s

1120

CHCl₂

dichloromethyl radical

²B₁

C_2v

1121

CHCl₂

dichloromethyl radical

²A^'

C_s

1122

CHF₂

difluoromethyl radical

²A

C_s

1123

CHF₂⁺

difluoromethyl cation

1124

CHFCl

Chlorofluoromethyl radical

1125

CHFCl⁺

Chlorofluoromethyl cation

1126

CHCl₂⁺

dichloromethyl cation

1127

CHBr₂

dibromomethyl radical

1128

HOClO

Chlorous acid

¹A

C₁

1129

NHF₂

difluoramine

1130

NHCl₂

dichloroamine

1131

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1132

SiH₂F₂

difluorosilane

1133

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1134

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1135

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1136

CH₂Br₂

dibromomethane

¹A₁

C_2v

1137

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1138

CH₃MgBr

Methyl Magnesium Bromide

1139

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1140

CH₂FOH

fluoromethanol

1141

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1142

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1143

CHClCH₃

1-chloroethyl radical

²A

C₁

1144

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1145

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

1146

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1147

C₄

Carbon tetramer

³Σ_g

D_∞h

1148

C₄

Carbon tetramer

1149

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1150

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1151

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1152

C₄H₄

cyclobutadiene

¹A_g

D_2h

1153

C₄H₄

Tetrahedrane

1154

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1155

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1156

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1157

C₄H₈

methylcyclopropane

¹A^'

C_s

1158

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1159

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1160

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1161

Li₃N

trilithium nitride

¹A^'

D_3h

1162

Li₃N

trilithium nitride

¹A₁

C_3v

1163

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1164

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1165

P₄

Phosphorus tetramer

¹A₁

T_d

1166

As₄

Arsenic tetramer

¹A₁

T_d

1167

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1168

H₂CNCN

cyanamide, methylene

1169

HNCCNH

Ethenediimine

1170

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1171

CH₃N₃

methyl azide

¹A^'

C_s

1172

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1173

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1174

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1175

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1176

CH₅N₃

Guanidine

¹A

C₁

1177

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1178

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1179

H₂NCHCHNH₂

diaminoethylene

1180

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1181

CH₆N₃⁺

guanidinium

¹A₁

D₃

1182

CH₇N₃

triaminomethane

1183

C₄H₈

cyclobutane

¹A₁

D_2d

1184

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1185

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1186

N(SiH₃)₃

trisilylamine

1187

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1188

(CH₃)₃NH⁺

protonated trimethyl amine

1189

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1190

K₂O₂

dipotassium dioxide

1191

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1192

ONNO

NO dimer

¹A_g

trans C2H

1193

ONNO

NO dimer

¹A₁

cis C2V

1194

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1195

CO₃^--

carbonate

¹A₁^'

D_3h

1196

CS₃^--

Carbonotrithioate

1197

NO₃^-

nitrate anion

¹A₁^'

D_3h

1198

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1199

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1200

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1201

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1202

SO₃^--

Sulfate dianion

1203

SeO₃

selenium trioxide

¹A₁^'

D_3h

1204

S₄

Sulfur tetramer

1205

S₄

Sulfur tetramer

1206

S₄

Sulfur tetramer

1207

HCO₃^-

bicarbonate anion

1208

HNO₃

Nitric acid

¹A^'

C_s

1209

HSO₃

Hydroxysulfonyl radical

²A

C₁

1210

NH₂NO₂

nitramide

¹A^'

C_s

1211

C₃H₂O

Propadienal

1212

C₃H₂O

Propadienal

1213

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1214

H₂CO₃

Carbonic acid

¹A₁

C_2v

1215

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1216

H₂SO₃

Sulfurous acid

¹A^'

C_s

1217

CH₃NCO

methylisocyante

1218

HOCH₂CN

cyanomethanol

1219

CH₃COO^-

acetate anion

¹A^'

eclipsed

1220

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1221

NH₂COOH

Carbamic acid

¹A^'

C_s

1222

NH₂COOH

Carbamic acid

¹A

C₁

1223

H₃AlO₃

Aluminum hydroxide

1224

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1225

CH₂CHCHO

Acrolein

¹A^'

C_s

1226

CH₂CHCHO

Acrolein

1227

NH₂CONH₂

Urea

¹A^'

C_s

1228

NH₂CONH₂

Urea

¹A₁

C_2v

1229

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1230

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1231

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1232

CH₂C(OH)NH₂

1-amino vinyl alchohol

1233

CH₃C(OH)=NH

Ethaninidic acid

1234

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1235

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1236

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1237

CH₃CSNH₂

Ethanethioamide

1238

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1239

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1240

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1241

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1242

C₃H₅OH

Cyclopropanol

¹A

C₁

1243

C₃H₆O

2-Propen-1-ol

¹A

C₁

1244

C₃H₆O

Acetone enol

¹A^'

C_s

1245

C₃H₆O

Oxetane

¹A₁

C_2v

1246

C₃H₆O

Oxetane

¹A^'

C_s

1247

CH₃CH₂CHO

Propanal

¹A^'

C_s

1248

CH₃COCH₃^-

acetone anion

²A^'

C_s

1249

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1250

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1251

C₃H₇OH

1-Propanol

1252

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1253

Li₂F₂

Lithium fluoride dimer

1254

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1255

FNO₂

Nitryl fluoride

¹A₁

C_2v

1256

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1257

ClONO

chlorine nitrite

¹A^'

CS cis

1258

BrONO

Bromine nitrite

¹A^'

CS trans

1259

CF₂O

Carbonic difluoride

¹A₁

C_2v

1260

CF₂O⁺

Carbonic difluoride cation

1261

COFCl

Carbonic chloride fluoride

¹A^'

C_s

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 cation

¹A₁^'

D_3h

1286

CBr₃

tribromomethyl radical

1287

FOOF

Perfluoroperoxide

¹A

C₂

1288

ClO₂F

Chloryl fluoride

¹A^'

C_s

1289

F₂SO

Thionyl Fluoride

¹A^'

C_s

1290

ClOOCl

Dichlorine dioxide

¹A

C₂

1291

SSCl₂

Thiothionyl chloride

1292

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1293

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1294

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1295

NCl₃

nitrogen trichloride

¹A₁

C_3v

1296

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1297

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1298

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1299

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1300

SF₃

Sulfur trifluoride

²A^'

C_s

1301

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1302

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1303

HClO₃

Chloric Acid

¹A^'

C_s

1304

HClO₃

Chloric Acid

¹A

C₁

1305

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1306

SiHF₃

trifluorosilane

1307

CDCl₃

trichloromethane-d

¹A₁

C_3v

1308

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1309

CHFClBr

fluorochlorobromomethane

¹A

C₁

1310

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1311

CHBr₂F

dibromofluoromethane

1312

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1313

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1314

AsF₃H⁺

Arsenic trifluoride, protonated

1315

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1316

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1317

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1318

CHBrCHBr

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

1319

CHBrCHBr

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

1320

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1321

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1322

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1323

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1324

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1325

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1326

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1327

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1328

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1329

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1330

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1331

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1332

CH₂CHCH₂F

Allyl Fluoride

1333

CH₂CHCH₂F

Allyl Fluoride

1334

CH₃CHCHF

trans-1-Fluoro-1-propene

1335

CH₂FCH₂OH

2-fluoroethanol

1336

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1337

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1338

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1339

CH₂FCH₂CH₃

1-Fluoropropane

1340

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1341

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1342

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1343

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1344

B₅H₉

pentaborane9

1345

C₅H₄

pentatetraene

1346

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1347

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1348

C₅H₆

Propellane

¹A₁

D_3h

1349

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1350

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1351

C₅H₈

1-pentyne

¹A^'

C_s

1352

C₅H₈

Bicyclo[1.1.1]pentane

1353

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1354

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1355

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1356

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1357

C₄H₄N

pyrrolide radical

²A₂

C_2v

1358

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1359

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1360

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1361

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1362

C₄H₅N

Pyrrole

¹A₁

C_2v

1363

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1364

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1365

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1366

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1367

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1368

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1369

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1370

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1371

B₂O₃

diboron trioxide

1372

B₂O₃

diboron trioxide

1373

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1374

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1375

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1376

PO₄^---

phosphate

¹A₁

T_d

1377

SO₄^--

sulfate

¹A₁

T_d

1378

HOONO₂

peroxy nitric acid

¹A

C₁

1379

HSO₄^-

bisulfate anion

¹A^'

C_s

1380

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1381

CHOCOOH

oxo acetic acid

¹A^'

C_s

1382

CHOOCHO

diformyl ether

1383

H₂SO₄

Sulfuric acid

¹A

C₁

1384

H₂SeO₄

Selenic acid

¹A

C₂

1385

C₃H₃NO

Isoxazole

¹A^'

C_s

1386

C₃H₃NO

Oxazole

¹A^'

C_s

1387

C₃H₃NS

Thiazole

1388

H₃PO₄

Phosphoric Acid

¹A

C₃

1389

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1390

C₄H₄Se

selenophene

1391

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1392

HOCHCCHOH

allenediol

¹A

C₂

1393

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1394

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1395

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1396

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1397

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1398

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1399

CH₂CHSCHCH₂

Divinyl sulfide

1400

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1401

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1402

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1403

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1404

C₄H₁₀O

1-Butanol

¹A^'

C_s

1405

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1406

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1407

C₄H₉SH

1-Butanethiol

1408

ClONO₂

Chlorine nitrate

¹A^'

C_s

1409

BrONO₂

Bromine nitrate

¹A^'

C_s

1410

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1411

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1412

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1413

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1414

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1415

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1416

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1417

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1418

CBrCl₂F

bromodichlorofluoromethane

1419

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1420

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1421

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1422

CBr₂ClF

dibromochlorofluoromethane

1423

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1424

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1425

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1426

CBr₄

Carbon tetrabromide

¹A₁

T_d

1427

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1428

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1429

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1430

SeF₄

Selenium tetrafluoride

1431

SCl₄

Sulfur tetrachloride

1432

HClO₄

perchloric acid

¹A

C_s

1433

CF₃OH

trifluoromethanol

¹A^'

C_s

1434

CH₂ClCCCl

1,3-dichloropropyne

1435

CHCl₂CCH

3,3-dichloropropyne

1436

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1437

CHCl₂CHO

dichloroacetaldehyde

1438

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1439

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1440

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1441

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1442

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1443

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1444

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1445

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1446

CH₂FCH₂CH₂F

1,3-difluoropropane

1447

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1448

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1449

C₂H₂N₂O

Furazan

1450

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1451

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1452

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1453

C₆H₅^-

phenyl anion

¹A₁

C_2v

1454

C₆H₆

Prismane

1455

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1456

C₆H₆

Benzene

¹A_1g

D_6h

1457

C₆H₆

Benzvalene

¹A₁

C_2v

1458

C₆H₆

Dewar Benzene

1459

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1460

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1461

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1462

C₆H₈

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

¹A^'

C_2h

1463

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1464

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1465

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1466

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1467

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1468

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1469

C₆H₁₂

hex-1-ene

¹A^'

C_s

1470

N₃P₃

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

1471

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1472

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1473

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1474

C₂O₄^--

oxalate anion

¹A₁

D_2d

1475

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1476

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1477

C₃H₂O₃

vinylene carbonate

1478

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1479

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1480

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1481

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1482

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1483

C₅H₆O

2H-Pyran

1484

C₅H₆O

2-methylfuran

¹A^'

C_s

1485

C₅H₆O

3-Methylfuran

¹A^'

C_s

1486

C₅H₆O

Pentadienal

1487

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1488

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1489

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1490

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1491

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1492

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1493

C₅H₈O

Cyclopentanone

¹A

C₂

1494

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1495

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1496

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1497

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1498

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1499

C₄F₂

difluorobutadiyne

1500

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1501

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1502

C₂ClF₃

Ethene, chlorotrifluoro-

1503

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1504

CFClCClF

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

¹A_G

C_2h

1505

CFClCFCl

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

¹A₁

C_2v

1506

C₂Br₄

tetrabromoethene

1507

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1508

SiF₅^-

silicon pentafluoride anion

1509

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1510

SF₅

Sulfur pentafluoride

²A₁

C_4v

1511

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1512

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1513

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1514

CHFClCHClF

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

¹A_G

C_i

1515

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1516

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1517

CHFClCHFCl

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

¹A

C₂

1518

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1519

CHCl₂CHCl₂

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

1520

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1521

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1522

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1523

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1524

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1525

C₄H₈O₂

Butanoic acid

¹A

C₁

1526

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1527

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1528

C₇H₁₄

cycloheptane

¹A

C₂

1529

CH(CN)₃

tricyanomethane

1530

HN=C=C(CN)₂

Dicyanoketenimine

1531

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1532

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1533

C₅H₈O₂

Acetylacetone

¹A

C₂

1534

C₇H₁₀

Norbornene

1535

F₂CCCF₂

tetrafluoroallene

1536

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1537

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1538

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1539

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1540

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1541

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1542

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1543

C₈H₆

Calicene

¹A₁

C_2v

1544

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1545

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1546

S₄N₄

Tetrasulfur tetranitride

1547

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1548

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1549

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1550

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1551

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1552

CF₂ClCF₂Cl

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

¹A_g

C_2h

1553

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1554

C₆H₄Cl₂

1,4-dichlorobenzene

1555

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1556

C₉H₈

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

¹A₁

D_2d

1557

C₉H₂₀

Nonane

¹A₁

C_2v

1558

C(CN)₄

tetracyanomethane

¹A₁

T_d

1559

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1560

CH₃COC₆H₅

acetophenone

¹A

C₁

1561

C₃Cl₃N₃

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

¹A₁^'

D_3h

1562

C₃F₆

hexafluoropropene

1563

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1564

C₈H₁₈O

1-Octanol

1565

C₁₀H₁₀

bullvalene

1566

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1567

C₁₀H₂₂

Decane

¹A_G

C_2h

1568

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1569

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1570

C₁₂H₈

biphenylene

¹A_g

D_2h

1571

S₂F₁₀

disulphur decafluoride

1572

C₁₆H₁₀

Pyrene

¹A_g

D_2h

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	D₂	Deuterium diatomic	d2
5	HD	Deuterium hydride	hd
6	HeH	Helium hydride	heh
7	Cu	Copper atom	cu
8	NaH	sodium hydride	nah
9	CuH	Copper monohydride	cuh
10	Be^-	Beryllium atom anion	be-
11	Ca	Calcium atom	ca
12	Zn^-	Zinc atom anion	zn-
13	Zn⁺	Zinc atom cation	zn+
14	ZnH	Zinc monohydride	znh
15	ZnH₂	Zinc hydride	znh2
16	BH^-	boron monohydride anion	bh-
17	AlH	aluminum monohydride	alh
18	BH₂	boron dihydride	bh2
19	AlH₂	aluminum dihydride	alh2
20	Ti	Titanium atom	ti
21	Ti^-	Titanium atom anion	ti-
22	Ti⁺	Titanium atom cation	ti+
23	Sn	Tin atom	sn
24	Sn⁺	Tin cation	sn+
25	SnH₄	Stannane	snh4
26	Sb	Antimony atom	sb
27	NH	Imidogen	nh
28	SbH	Antimony monohydride	sbh
29	ND₂	Amidogen-d2	nd2
30	PH₂	Phosphino radical	ph2
31	ND₃	Ammonia-d3	nd3
32	SbH₃	Stibine	sbh3
33	Cr	Chromium atom	cr
34	Te	Tellurium atom	te
35	Te⁺	Tellurium atom cation	te+
36	DO	Hydroxyl-d	od
37	DS	Mercapto-d	ds
38	TeH	Telluryl radical	teh
39	D₂O	Deuterium oxide	d2o
40	D₂S	Hydrogen sulfide-d2	d2s
41	H₂Te	Hydrogen Telluride	h2te
42	Mn	Manganese atom	mn
43	I	Iodine atom	iodine
44	I^-	Iodine atom anion	iodine-
45	I⁺	Iodine atom cation	iodine+
46	DCl	Hydrochloric acid-d	dcl
47	HI	Hydrogen iodide	hi
48	HI⁺	Hydrogen iodide cation	hi+
49	H₂I⁺	Iodonium	h2i+
50	Fe	Iron atom	fe
51	Xe	Xenon atom	xe
52	XeH⁺	Xenon, protonated	xeh+
53	Co	Cobalt atom	cobalt
54	Ni	Nickel atom	ni
55	NaLi^-	lithium sodium anion	lina-
56	Cu₂	Copper diatomic	cu2
57	BC⁺	boron monocarbide cation	bc+
58	Si₂	Silicon diatomic	si2
59	ZnCH₂	Zinc methylene	znch2
60	CuCH₃	monomethyl copper	cuch3
61	ZnCH₃	Zinc monomethyl	znch3
62	CH₂SiH₂	silaethylene	ch2sih2
63	C₂H₅⁺	Ethyl cation	c2h5+
64	CH₃SiH₃	methyl silane	ch3sih3
65	CP	Carbon monophosphide	cp
66	SiN	Silicon nitride	sin
67	TiN	Titanium mononitride	tin
68	SbN	Antimony nitride	sbn
69	HNB	hydrogen nitrogen boron	hnb
70	HNC	hydrogen isocyanide	hnc
71	HCP	Phosphaethyne	hcp
72	NNH	Dinitrogen monohydride	nnh
73	HPO	Hydrogen phosphorus oxide	hpo
74	P₂H₄	Diphosphine	p2h4
75	CH₃PH₂	Methyl phosphine	ch3ph2
76	CuO	Copper Monoxide	cuo
77	BeS	beryllium sulfide	bes
78	MgS	magnesium sulfide	mgs
79	ZnO	zinc monoxide	zno
80	ZnS	Zinc sulfide	zns
81	AlO	Aluminum monoxide	alo
82	BS	boron sulfide	bs
83	AlS	Aluminum sulfide	als
84	CS	carbon monosulfide	cs
85	SeS	Selenium monosulfide	ses
86	TeO	Tellurium monoxide	teo
87	Te₂	Tellurium diatomic	te2
88	NaOH	sodium hydroxide	naoh
89	MgOH	magnesium hydroxide	mgoh
90	CaOH	Calcium monohydroxide	caoh
91	CH₃O	Methoxy radical	ch3o
92	CH₃S	thiomethoxy	ch3s
93	H₂ONH₃	Water Ammonia Dimer	h2onh3
94	CuF	Copper monofluoride	cuf
95	CuCl	Copper monochloride	cucl
96	NaBr	Sodium Bromide	nabr
97	LiI	Lithium Iodide	lii
98	NaI	Sodium Iodide	nai
99	KI	Potassium Iodide	ki
100	BeF	Beryllium monofluoride	bef
101	MgF	Magnesium monofluoride	mgf
102	CaF	Calcium monofluoride	caf
103	MgCl	magnesium monochloride	mgcl
104	CaCl	calcium monochloride	cacl
105	ZnF^-	Zinc monofluoride anion	znf-
106	ZnF⁺	Zinc monofluoride cation	znf+
107	ZnCl	Zinc monochloride	zncl
108	BCl	boron monochloride	bcl
109	AlI	Aluminum monoiodide	ali
110	CF^-	carbon monofluoride anion	cf-
111	CCl	carbon monochloride	ccl
112	PF	phosphorus monofluoride	pf
113	PCl	phosphorus chloride	pcl
114	SbF	Antimony monofluoride	sbf
115	SbCl	Antimony monochloride	sbcl
116	IO	Iodine monoxide	io
117	IF	Iodine monofluoride	if
118	ICl	Iodine monochloride	icl
119	IBr	Iodine monobromide	ibr
120	I₂	Iodine diatomic	i2
121	I₂⁺	Iodine diatomic cation	i2+
122	DOCl	Hypochlorous acid-d	docl
123	HOI	Hypoiodous acid	hoi
124	FHF	Hydrogen difluoride	fhf
125	H₂F₂	Hydrogen fluoride dimer	h2f2
126	CH₃I	methyl iodide	ch3i
127	SiH₃I	Silyl Iodide	sih3i
128	C₃H₃	Propargyl radical	propargyl
129	Zn(CH₃)₂	dimethyl zinc	dmz
130	SiH₂(CH₃)₂	dimethylsilane	dms
131	CuCN	Copper cyanide	cucn
132	HCNN	diazomethyl radical	hcnn
133	CH₂N₂	diazirine	ch2n2
134	CH₃NC	methyl isocyanide	ch3nc
135	NHCHNH₂	aminomethanimine	cn2h4
136	C₂H₅N	Aziridine	c2h5n
137	CH₂CHNH₂	aminoethene	aminoethene
138	CH₂NCH₃	N-methylmethanimine	nmm
139	NH₂BHNH₂	diaminoborane	nh2bhnh2
140	CH₃NHCH₃	Dimethylamine	ch3nhch3
141	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
142	CNO^-	fulminate	cno-
143	NCO^-	cyanate	nco-
144	SCN	thiocyanato radical	scn
145	SCN^-	thiocyanide anion	scn-
146	BO₂	Boron dioxide	bo2
147	SiO₂	silicon dioxide	sio2
148	SCTe	Carbon sulfide Telluride	scte
149	PO₂	Phosphorus dioxide	po2
150	PO₂^-	Phosphorus dioxide anion	po2-
151	O₃^-	Ozone anion	o3-
152	SO₂⁺	Sulfur dioxide cation	so2+
153	TeO₂	Tellurium Dioxide	teo2
154	CS₂H⁺	Carbon disulfide, protonated	cs2h+
155	HNCO	Isocyanic acid	hnco
156	HOCN	cyanic acid	hocn
157	HNNO	nitrosoazane	hnno
158	HNO₂	Nitrous acid	hno2
159	HCCOH	ethynol	hccoh
160	CH₂O₂	Dioxirane	diox
161	CH₃CO	Acetyl radical	ch3co
162	CH₃CO^-	Acetyl anion	ch3co-
163	CH₃OO	methylperoxy radical	ch3oo
164	CH₃OO⁺	methylperoxy cation	ch3oo+
165	CH₂CHOH	ethenol	ch2choh
166	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
167	CH₃OOH	Methyl peroxide	ch3ooh
168	H₂OH₂CO	water formaldehyde dimer	h2oh2co
169	CH₃CH₂OH	Ethanol	etoh
170	CH₃OCH₃	Dimethyl ether	meome
171	CH₃OHH₂O	methanol water dimer	ch3ohh2o
172	H₂OCH₃OH	water methanol dimer	h2och3oh
173	ZnF₂	Zinc difluoride	znf2
174	FCN	Cyanogen fluoride	fcn
175	ICN	Cyanogen iodide	icn
176	MgCl₂	Magnesium dichloride	mgcl2
177	CaF₂	Calcium difluoride	caf2
178	INO	Nitrosyl iodide	ino
179	CCl₂	dichloromethylene	ccl2
180	SiCl₂	Dichlorosilylene	sicl2
181	FOO	Dioxygen monofluoride radical	foo
182	ClOO	chloroperoxy radical	cloo
183	OClO⁺	Chlorine dioxide cation	oclo+
184	ClS₂	Sulfur chloride	cls2
185	NF₂	Difluoroamino radical	nf2
186	F₂O	Difluorine monoxide	f2o
187	Cl₂O	Dichlorine monoxide	cl2o
188	I₃^-	triiodide	i3-
189	HFCO	formyl fluoride	hfco
190	BHF₂	Difluoroborane	bhf2
191	BHCl₂	Borane, dichloro-	bhcl2
192	CH₂FCl	fluorochloromethane	ch2fcl
193	CH₂FI	fluoroiodomethane	ch2fi
194	CH₂ClI	chloroiodomethane	ch2cli
195	CH₂BrI	bromoiodomethane	ch2bri
196	CH₂I₂	Diiodomethane	ch2i2
197	CH₂CHF⁺	fluoroethene cation	ch2chf+
198	C₂H₃Cl	Ethene, chloro-	ch2chcl
199	C₂H₃Br	vinyl bromide	c2h3br
200	C₂H₃I	Vinyl iodide	c2h3i
201	C₂H₅F	fluoroethane	c2h5f
202	CH₃CH₂Cl	Ethyl chloride	c2h5cl
203	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
204	C₂H₅I	Ethyl iodide	c2h5i
205	XeF₂	Xenon difluoride	xef2
206	C₂H₃CCH	1-Buten-3-yne	c2h3cch
207	H₂CCCCH₂	Butatriene	h2cccch2
208	C₄H₆	1-Methylcyclopropene	c3100047
209	C₄H₆	Cyclobutene	c822355
210	C₄H₆	Methylenecyclopropane	c6142730
211	CH₂CCHCH₃	1,2-Butadiene	butad12
212	CH₃CCCH₃	2-Butyne	c503173
213	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
214	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
215	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
216	B(CH₃)₃	trimethylborane	bme3
217	Al(CH₃)₃	trimethyl aluminum	tma
218	C(CH₃)₃	Tert-butyl radical	tbutyl
219	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
220	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
221	CH₃CH(CH₃)CH₃	Isobutane	isobutane
222	SiH(CH₃)₃	trimethylsilane	trimsi
223	HCCCN	Cyanoacetylene	hcccn
224	C₃H₃N	acrylonitrile	ch2chcn
225	C₃H₇N	Cyclopropylamine	cpram
226	C₃H₇N	Azetidine	azet
227	C₂H₈N₂	Ethylenediamine	ethdiam
228	CH₃NHNHCH₃	dimethyl hydrazine	dmh
229	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
230	N(CH₃)₃	Trimethylamine	trimeam
231	Li₂O₂	dilithium dioxide	li2o2
232	B₂O₂	Diboron dioxide	b2o2
233	NO₃	Nitrogen trioxide	no3
234	SO₃⁺	Sulfur trioxide cation	so3+
235	TeO₃	Tellurium trioxide	teo3
236	C₂H₂CO	cyclopropenone	c2h2co
237	HCCCHO	2-propynal	hcccho
238	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
239	H₂CS₃	thiocarbonic acid	h2cs3
240	C₂H₃NO	Nitrosoethylene	c2h3no
241	CH₃ONO	Methyl nitrite	ch3ono
242	H₃BO₃	Boric acid	h3bo3
243	C₃H₄O	2-Propyn-1-ol	c107197
244	C₃H₄O	allenol	c9000071
245	C₃H₄O	Cyclopropanone	cpone
246	C₃H₄O	Methylketene	c6004440
247	NH₂CONH₂⁺	Urea cation	urea+
248	NH₂CSNH₂	Thiourea	thiourea
249	C₂H₄O₂	1,3-dioxetane	c2h4o2
250	CH₃COOH	Acetic acid	ch3cooh
251	CH₃OCHO	methyl formate	ch3ocho
252	CHOCH₂OH	hydroxy acetaldehyde	haa
253	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
254	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
255	HCOOHH₂O	Formic acid water dimer	hcoohh2o
256	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
257	CH₃CONH₂	Acetamide	acetamide
258	C₃H₆O	Propylene oxide	prox
259	CH₃COCH₃	Acetone	acetone
260	C₃H₆S	Thietane	thietane
261	C₃H₆S	Thiirane, methyl-	methiirane
262	C₂H₆O₂	1,2-Ethanediol	ethdiol
263	CH₃OOCH₃	dimethylperoxide	dmp
264	CH₃SOCH₃	Dimethyl sulfoxide	dmso
265	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
266	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
267	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
268	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
269	C₃H₇SH	1-Propanethiol	prsh
270	CH₃CHSHCH₃	2-Propanethiol	isoprsh
271	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
272	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
273	Na₂F₂	Sodium Fluoride Dimer	na2f2
274	Na₂Cl₂	Disodium dichloride	na2cl2
275	C₂F₂	difluoroacetylene	c2f2
276	C₂Cl₂	dichloroacetylene	c2cl2
277	ClNO₂	Nitryl chloride	clno2
278	N₂F₂	(Z)-Difluorodiazene	n2f2_z
279	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
280	CCl₂O	Phosgene	cl2co
281	AlF₂Cl	Aluminum chloride difluoride	alclf2
282	AlFCl₂	Aluminum dichloride fluoride	alcl2f
283	AlCl₃	Aluminum trichloride	alcl3
284	AlBr₃	Aluminum Bromide	albr3
285	ClO₃	Chlorine trioxide	clo3
286	ClO₃^-	chlorate anion	clo3-
287	BrO₃^-	Bromate anion	bro3-
288	CF₃	Trifluoromethyl radical	cf3
289	CCl₃	Trichloromethyl radical	ccl3
290	SiCl₃	trichlorosilyl radical	sicl3
291	FSSF	Difluorodisulfane	fssf
292	S₂F₂	Thio-thionyl fluoride	s2f2
293	SOCl₂	thionyl chloride	socl2
294	SeOCl₂	selenium oxychloride	seocl2
295	NF₃⁺	Nitrogen trifluoride cation	nf3+
296	PF₃	Phosphorus trifluoride	pf3
297	PCl₃	Phosphorus trichloride	pcl3
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	BrF₃	Bromine trifluoride	brf3
305	IF₃	iodone trifluoride	if3
306	CHF₂Cl	difluorochloromethane	chf2cl
307	CHFCl₂	fluorodichloromethane	chfcl2
308	CHCl₃	Chloroform	chcl3
309	SiHCl₃	Trichlorosilane	sihcl3
310	CHF₂I	difluoroiodomethane	chf2i
311	CHFClI	fluorochloroiodomethane	chfcli
312	CHCl₂I	dichloroiodomethane	chcl2i
313	CHBr₃	bromoform	chbr3
314	CHI₃	Iodoform	chi3
315	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
316	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
317	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
318	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
319	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
320	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
321	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
322	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
323	CH₃COF	Acetyl fluoride	ch3cof
324	CH₃COCl	Acetyl Chloride	ch3cocl
325	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
326	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
327	CH₂CFCH₃	2-fluoropropene	2fpro
328	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
329	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
330	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
331	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
332	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
333	C₅H₆	1,3-Cyclopentadiene	c542927
334	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
335	C₅H₆	3-Penten-1-yne, (E)-	c2004695
336	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
337	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
338	C₅H₆	Cyclopropylacetylene	c6746947
339	C₅H₇	1,3-pentadienyl radical	pdyl
340	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
341	C₅H₈	1,2-Pentadiene	c591957
342	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
343	C₅H₈	1,3-Pentadiene, (E)-	c2004708
344	C₅H₈	1,4-Pentadiene	c591935
345	C₅H₈	2,3-Pentadiene	c591968
346	C₅H₈	Cyclobutane, methylene-	c1120565
347	C₅H₈	Cyclopentene	c142290
348	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
349	C₅H₁₀	1-Butene, 2-methyl-	c563462
350	C₅H₁₀	2-Butene, 2-methyl-	c513359
351	C₅H₁₀	2-Pentene, (E)-	c646048
352	C₅H₁₀	2-Pentene, (Z)-	c627203
353	C₅H₁₀	Cyclopentane	c287923
354	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
355	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
356	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
357	C₅H₁₂	Butane, 2-methyl-	buta2
358	C₅H₁₂	Pentane	pentane
359	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
360	Si(CH₃)₄	tetramethylsilane	tms
361	N₂O₃	Dinitrogen trioxide	n2o3
362	C₃H₂N₂	Malononitrile	c3h2n2
363	C₂H₃N₃	1H-1,2,4-Triazole	c288880
364	C₃H₄N₂	1H-Pyrazole	1hpyraz
365	C₄H₅N	(E)-2-Butenenitrile	c627269
366	C₄H₅N	(Z)-2-Butenenitrile	c1190767
367	C₄H₅N	2H-pyrrole	pyrrole2
368	C₄H₅N	3H-pyrrole	pyrrole3
369	C₄H₅N	Cyclopropanecarbonitrile	c5500210
370	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
371	C₃H₆N₂	3-Aminopropionitrile	c151188
372	C₅H₈	Bicyclo[2.1.0]pentane	c185944
373	C₅H₈	Spiropentane	c157404
374	C₄H₉N	Cyclobutylamine	cbam
375	C₄H₉N	Pyrrolidine	pyrrolidine
376	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
377	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
378	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
379	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
380	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
381	NC₄H₁₂⁺	tetramethyl ammonium cation	nc4h12+
382	CaCO₃	Calcium Carbonate	caco3
383	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
384	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
385	CH₃NO₃	Methyl nitrate	ch3no3
386	C₄H₄O	Furan	furan
387	C₄H₄O⁺	Furan cation	furan+
388	C₄H₄S	Thiophene	furans
389	C₃H₄O₂	β–Propiolactone	beta
390	C₃H₄O₂	2-Propenoic acid	propenoic2
391	C₃H₄O₂	propanedial	propanedial
392	C₃H₄O₂	propenalol	propenalol
393	C₂H₄O₃	trioxolane124	triox
394	CH₂CHCONH₂	Acrylamide	c79061
395	CH₅N₃S	Hydrazinecarbothioamide	c79196
396	H₂NCH₂COOH	Glycine	glycine
397	C₄H₆O	cis-2-butenal	butenal2c
398	C₄H₆O	Cyclobutanone	cbutone
399	C₄H₆O	Furan, 2,3-dihydro-	furan23h
400	C₄H₆O	Furan, 2,5-dihydro-	furan25h
401	CHOCHCHCH₃	2-Butenal	butenal2
402	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
403	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
404	C₂H₆N₂O	Urea, methyl-	c598505
405	C₃H₆O₂	1,3-Dioxolane	dioxolane
406	CH₃COOCH₃	methyl acetate	aame
407	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
408	C₃H₇NO	dimethylformamide	dmf
409	C₃H₇NO	Propanamide	propanam
410	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
411	C₄H₈O	Cyclobutanol	c2919235
412	C₄H₈O	Furan, tetrahydro-	thf
413	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
414	CH₃COCH₂CH₃	2-Butanone	buta2one
415	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
416	CHOCH₂CH₂CH₃	Butanal	butanal
417	C₃H₈O₂	1,3-Propanediol	c504632
418	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
419	C₃H₈O₂	Methane, dimethoxy-	c109875
420	C₃H₈O₂	Propylene glycol	c57556
421	C₃H₈S₂	1,3-Propanedithiol	c109808
422	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
423	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
424	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
425	C₄H₁₀O	Ethoxy ethane	etoet
426	C₄H₁₀O	Propane, 2-methoxy-	c598538
427	C₄H₁₀O⁺	1-Butanol cation	butanol1+
428	C₂H₅SC₂H₅	Diethyl sulfide	etset
429	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
430	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
431	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
432	FNO₃	Fluorine nitrate	fno3
433	TiCl₄	Titanium tetrachloride	ticl4
434	ClO₄^-	perchlorate anion	clo4-
435	ClFO₃	Perchloryl fluoride	clfo3
436	SO₂Cl₂	Sulfuryl chloride	so2cl2
437	F₃NO	Nitrogen trifluoride oxide	f3no
438	F₃PO	Phosphoryl fluoride	pf3o
439	Cl₃PO	Phosphoryl chloride	pcl3o
440	CF₄	Carbon tetrafluoride	cf4
441	SiF₄	Silicon tetrafluoride	sif4
442	CFCl₃	Trichloromonofluoromethane	cfcl3
443	CCl₄	Carbon tetrachloride	ccl4
444	CCl₄⁺	Carbon tetrachloride cation	ccl4+
445	SiCl₄	Silane, tetrachloro-	sicl4
446	CF₃I	trifluoroiodomethane	cf3i
447	CCl₃I	trichloroiodomethane	ccl3i
448	CFClBrI	fluorochlorobromoiodomethane	cfclbri
449	CF₂I₂	difluorodiiodomethane	cf2i2
450	CCl₂I₂	dichlorodiiodomethane	ccl2i2
451	CBr₃I	tribromoiododmethane	cbr3i
452	GeBr₄	Germanium tetrabromide	gebr4
453	CI₄	tetraiodomethane	ci4
454	SiI₄	silicon tetraiodide	sii4
455	C₂HF₃	Trifluoroethylene	c2hf3
456	CHClCCl₂	Trichloroethylene	chclccl2
457	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
458	HSO₃F	Fluorosulfonic acid	hso3f
459	CHClCCHCl	1,3-dichloroallene	chclcchcl
460	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
461	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
462	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
463	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
464	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
465	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
466	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
467	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
468	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
469	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
470	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
471	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
472	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
473	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
474	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
475	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
476	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
477	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
478	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
479	C₄H₉F	1-fluorobutane	butaf1
480	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
481	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
482	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
483	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
484	XeF₄	Xenon tetrafluoride	xef4
485	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
486	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
487	C₆H₄	Benzyne	benzyne
488	C₆H₅	phenyl	phenyl
489	C₆H₆	2,4-Hexadiyne	hexadiyne
490	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
491	C₆H₆⁺	Benzene cation	c6h6+
492	C₆H₈	(E)-hexa-1,3,5-triene	c821078
493	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
494	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
495	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
496	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
497	C₆H₈	3-Methylenecyclopentene	c930267
498	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
499	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
500	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

D₂

Deuterium diatomic

Deuterium hydride

HeH

Helium hydride

heh

Copper atom

NaH

sodium hydride

nah

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Calcium atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

ZnH

Zinc monohydride

znh

ZnH₂

Zinc hydride

znh2

BH^-

boron monohydride anion

bh-

AlH

aluminum monohydride

alh

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

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

Mercapto-d

TeH

Telluryl radical

teh

D₂O

Deuterium oxide

d2o

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+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

NaLi^-

lithium sodium anion

lina-

Cu₂

Copper diatomic

cu2

BC⁺

boron monocarbide cation

bc+

Si₂

Silicon diatomic

si2

ZnCH₂

Zinc methylene

znch2

CuCH₃

monomethyl copper

cuch3

ZnCH₃

Zinc monomethyl

znch3

CH₂SiH₂

silaethylene

ch2sih2

C₂H₅⁺

Ethyl cation

c2h5+

CH₃SiH₃

methyl silane

ch3sih3

Carbon monophosphide

SiN

Silicon nitride

sin

TiN

Titanium mononitride

tin

SbN

Antimony nitride

sbn

HNB

hydrogen nitrogen boron

hnb

HNC

hydrogen isocyanide

hnc

HCP

Phosphaethyne

hcp

NNH

Dinitrogen monohydride

nnh

HPO

Hydrogen phosphorus oxide

hpo

P₂H₄

Diphosphine

p2h4

CH₃PH₂

Methyl phosphine

ch3ph2

CuO

Copper Monoxide

cuo

BeS

beryllium sulfide

bes

MgS

magnesium sulfide

mgs

ZnO

zinc monoxide

zno

ZnS

Zinc sulfide

zns

AlO

Aluminum monoxide

alo

boron sulfide

AlS

Aluminum sulfide

als

carbon monosulfide

SeS

Selenium monosulfide

ses

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

NaOH

sodium hydroxide

naoh

MgOH

magnesium hydroxide

mgoh

CaOH

Calcium monohydroxide

caoh

CH₃O

Methoxy radical

ch3o

CH₃S

thiomethoxy

ch3s

H₂ONH₃

Water Ammonia Dimer

h2onh3

CuF

Copper monofluoride

cuf

CuCl

Copper monochloride

cucl

NaBr

Sodium Bromide

nabr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

100

BeF

Beryllium monofluoride

bef

101

MgF

Magnesium monofluoride

mgf

102

CaF

Calcium monofluoride

caf

103

MgCl

magnesium monochloride

mgcl

104

CaCl

calcium monochloride

cacl

105

ZnF^-

Zinc monofluoride anion

znf-

106

ZnF⁺

Zinc monofluoride cation

znf+

107

ZnCl

Zinc monochloride

zncl

108

BCl

boron monochloride

bcl

109

AlI

Aluminum monoiodide

ali

110

CF^-

carbon monofluoride anion

cf-

111

CCl

carbon monochloride

ccl

112

phosphorus monofluoride

113

PCl

phosphorus chloride

pcl

114

SbF

Antimony monofluoride

sbf

115

SbCl

Antimony monochloride

sbcl

116

Iodine monoxide

117

Iodine monofluoride

118

ICl

Iodine monochloride

icl

119

IBr

Iodine monobromide

ibr

120

I₂

Iodine diatomic

121

I₂⁺

Iodine diatomic cation

i2+

122

DOCl

Hypochlorous acid-d

docl

123

HOI

Hypoiodous acid

hoi

124

FHF

Hydrogen difluoride

fhf

125

H₂F₂

Hydrogen fluoride dimer

h2f2

126

CH₃I

methyl iodide

ch3i

127

SiH₃I

Silyl Iodide

sih3i

128

C₃H₃

Propargyl radical

propargyl

129

Zn(CH₃)₂

dimethyl zinc

dmz

130

SiH₂(CH₃)₂

dimethylsilane

dms

131

CuCN

Copper cyanide

cucn

132

HCNN

diazomethyl radical

hcnn

133

CH₂N₂

diazirine

ch2n2

134

CH₃NC

methyl isocyanide

ch3nc

135

NHCHNH₂

aminomethanimine

cn2h4

136

C₂H₅N

Aziridine

c2h5n

137

CH₂CHNH₂

aminoethene

138

CH₂NCH₃

N-methylmethanimine

nmm

139

NH₂BHNH₂

diaminoborane

nh2bhnh2

140

CH₃NHCH₃

Dimethylamine

ch3nhch3

141

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

142

CNO^-

fulminate

cno-

143

NCO^-

cyanate

nco-

144

SCN

thiocyanato radical

scn

145

SCN^-

thiocyanide anion

scn-

146

BO₂

Boron dioxide

bo2

147

SiO₂

silicon dioxide

sio2

148

SCTe

Carbon sulfide Telluride

scte

149

PO₂

Phosphorus dioxide

po2

150

PO₂^-

Phosphorus dioxide anion

po2-

151

O₃^-

Ozone anion

o3-

152

SO₂⁺

Sulfur dioxide cation

so2+

153

TeO₂

Tellurium Dioxide

teo2

154

CS₂H⁺

Carbon disulfide, protonated

cs2h+

155

HNCO

Isocyanic acid

hnco

156

HOCN

cyanic acid

hocn

157

HNNO

nitrosoazane

hnno

158

HNO₂

Nitrous acid

hno2

159

HCCOH

ethynol

hccoh

160

CH₂O₂

Dioxirane

diox

161

CH₃CO

Acetyl radical

ch3co

162

CH₃CO^-

Acetyl anion

ch3co-

163

CH₃OO

methylperoxy radical

ch3oo

164

CH₃OO⁺

methylperoxy cation

ch3oo+

165

CH₂CHOH

ethenol

ch2choh

166

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

167

CH₃OOH

Methyl peroxide

ch3ooh

168

H₂OH₂CO

water formaldehyde dimer

h2oh2co

169

CH₃CH₂OH

Ethanol

etoh

170

CH₃OCH₃

Dimethyl ether

meome

171

CH₃OHH₂O

methanol water dimer

ch3ohh2o

172

H₂OCH₃OH

water methanol dimer

h2och3oh

173

ZnF₂

Zinc difluoride

znf2

174

FCN

Cyanogen fluoride

fcn

175

ICN

Cyanogen iodide

icn

176

MgCl₂

Magnesium dichloride

mgcl2

177

CaF₂

Calcium difluoride

caf2

178

INO

Nitrosyl iodide

ino

179

CCl₂

dichloromethylene

ccl2

180

SiCl₂

Dichlorosilylene

sicl2

181

FOO

Dioxygen monofluoride radical

foo

182

ClOO

chloroperoxy radical

cloo

183

OClO⁺

Chlorine dioxide cation

oclo+

184

ClS₂

Sulfur chloride

cls2

185

NF₂

Difluoroamino radical

nf2

186

F₂O

Difluorine monoxide

f2o

187

Cl₂O

Dichlorine monoxide

cl2o

188

I₃^-

triiodide

i3-

189

HFCO

formyl fluoride

hfco

190

BHF₂

Difluoroborane

bhf2

191

BHCl₂

Borane, dichloro-

bhcl2

192

CH₂FCl

fluorochloromethane

ch2fcl

193

CH₂FI

fluoroiodomethane

ch2fi

194

CH₂ClI

chloroiodomethane

ch2cli

195

CH₂BrI

bromoiodomethane

ch2bri

196

CH₂I₂

Diiodomethane

ch2i2

197

CH₂CHF⁺

fluoroethene cation

ch2chf+

198

C₂H₃Cl

Ethene, chloro-

ch2chcl

199

C₂H₃Br

vinyl bromide

c2h3br

200

C₂H₃I

Vinyl iodide

c2h3i

201

C₂H₅F

fluoroethane

c2h5f

202

CH₃CH₂Cl

Ethyl chloride

c2h5cl

203

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

204

C₂H₅I

Ethyl iodide

c2h5i

205

XeF₂

Xenon difluoride

xef2

206

C₂H₃CCH

1-Buten-3-yne

c2h3cch

207

H₂CCCCH₂

Butatriene

h2cccch2

208

C₄H₆

1-Methylcyclopropene

c3100047

209

C₄H₆

Cyclobutene

c822355

210

C₄H₆

Methylenecyclopropane

c6142730

211

CH₂CCHCH₃

1,2-Butadiene

butad12

212

CH₃CCCH₃

2-Butyne

c503173

213

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

214

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

215

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

216

B(CH₃)₃

trimethylborane

bme3

217

Al(CH₃)₃

trimethyl aluminum

tma

218

C(CH₃)₃

Tert-butyl radical

tbutyl

219

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

220

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

221

CH₃CH(CH₃)CH₃

Isobutane

isobutane

222

SiH(CH₃)₃

trimethylsilane

trimsi

223

HCCCN

Cyanoacetylene

hcccn

224

C₃H₃N

acrylonitrile

ch2chcn

225

C₃H₇N

Cyclopropylamine

cpram

226

C₃H₇N

Azetidine

azet

227

C₂H₈N₂

Ethylenediamine

ethdiam

228

CH₃NHNHCH₃

dimethyl hydrazine

dmh

229

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

230

N(CH₃)₃

Trimethylamine

trimeam

231

Li₂O₂

dilithium dioxide

li2o2

232

B₂O₂

Diboron dioxide

b2o2

233

NO₃

Nitrogen trioxide

no3

234

SO₃⁺

Sulfur trioxide cation

so3+

235

TeO₃

Tellurium trioxide

teo3

236

C₂H₂CO

cyclopropenone

c2h2co

237

HCCCHO

2-propynal

hcccho

238

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

239

H₂CS₃

thiocarbonic acid

h2cs3

240

C₂H₃NO

Nitrosoethylene

c2h3no

241

CH₃ONO

Methyl nitrite

ch3ono

242

H₃BO₃

Boric acid

h3bo3

243

C₃H₄O

2-Propyn-1-ol

c107197

244

C₃H₄O

allenol

c9000071

245

C₃H₄O

Cyclopropanone

cpone

246

C₃H₄O

Methylketene

c6004440

247

NH₂CONH₂⁺

Urea cation

urea+

248

NH₂CSNH₂

Thiourea

thiourea

249

C₂H₄O₂

1,3-dioxetane

c2h4o2

250

CH₃COOH

Acetic acid

ch3cooh

251

CH₃OCHO

methyl formate

ch3ocho

252

CHOCH₂OH

hydroxy acetaldehyde

haa

253

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

254

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

255

HCOOHH₂O

Formic acid water dimer

hcoohh2o

256

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

257

CH₃CONH₂

Acetamide

acetamide

258

C₃H₆O

Propylene oxide

prox

259

CH₃COCH₃

Acetone

acetone

260

C₃H₆S

Thietane

thietane

261

C₃H₆S

Thiirane, methyl-

methiirane

262

C₂H₆O₂

1,2-Ethanediol

ethdiol

263

CH₃OOCH₃

dimethylperoxide

dmp

264

CH₃SOCH₃

Dimethyl sulfoxide

dmso

265

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

266

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

267

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

268

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

269

C₃H₇SH

1-Propanethiol

prsh

270

CH₃CHSHCH₃

2-Propanethiol

isoprsh

271

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

272

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

273

Na₂F₂

Sodium Fluoride Dimer

na2f2

274

Na₂Cl₂

Disodium dichloride

na2cl2

275

C₂F₂

difluoroacetylene

c2f2

276

C₂Cl₂

dichloroacetylene

c2cl2

277

ClNO₂

Nitryl chloride

clno2

278

N₂F₂

(Z)-Difluorodiazene

n2f2_z

279

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

280

CCl₂O

Phosgene

cl2co

281

AlF₂Cl

Aluminum chloride difluoride

alclf2

282

AlFCl₂

Aluminum dichloride fluoride

alcl2f

283

AlCl₃

Aluminum trichloride

alcl3

284

AlBr₃

Aluminum Bromide

albr3

285

ClO₃

Chlorine trioxide

clo3

286

ClO₃^-

chlorate anion

clo3-

287

BrO₃^-

Bromate anion

bro3-

288

CF₃

Trifluoromethyl radical

cf3

289

CCl₃

Trichloromethyl radical

ccl3

290

SiCl₃

trichlorosilyl radical

sicl3

291

FSSF

Difluorodisulfane

fssf

292

S₂F₂

Thio-thionyl fluoride

s2f2

293

SOCl₂

thionyl chloride

socl2

294

SeOCl₂

selenium oxychloride

seocl2

295

NF₃⁺

Nitrogen trifluoride cation

nf3+

296

PF₃

Phosphorus trifluoride

pf3

297

PCl₃

Phosphorus trichloride

pcl3

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

BrF₃

Bromine trifluoride

brf3

305

IF₃

iodone trifluoride

if3

306

CHF₂Cl

difluorochloromethane

chf2cl

307

CHFCl₂

fluorodichloromethane

chfcl2

308

CHCl₃

Chloroform

chcl3

309

SiHCl₃

Trichlorosilane

sihcl3

310

CHF₂I

difluoroiodomethane

chf2i

311

CHFClI

fluorochloroiodomethane

chfcli

312

CHCl₂I

dichloroiodomethane

chcl2i

313

CHBr₃

bromoform

chbr3

314

CHI₃

Iodoform

chi3

315

C₂H₂F₂

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

c2h2f2e

316

C₂H₂F₂

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

c2h2f2z

317

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

318

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

319

CHClCHCl

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

chclchcle

320

CHClCHCl

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

chclchclz

321

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

322

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

323

CH₃COF

Acetyl fluoride

ch3cof

324

CH₃COCl

Acetyl Chloride

ch3cocl

325

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

326

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

327

CH₂CFCH₃

2-fluoropropene

2fpro

328

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

329

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

330

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

331

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

332

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

333

C₅H₆

1,3-Cyclopentadiene

c542927

334

C₅H₆

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

c78808

335

C₅H₆

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

c2004695

336

C₅H₆

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

c1574409

337

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

338

C₅H₆

Cyclopropylacetylene

c6746947

339

C₅H₇

1,3-pentadienyl radical

pdyl

340

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

341

C₅H₈

1,2-Pentadiene

c591957

342

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

343

C₅H₈

1,3-Pentadiene, (E)-

c2004708

344

C₅H₈

1,4-Pentadiene

c591935

345

C₅H₈

2,3-Pentadiene

c591968

346

C₅H₈

Cyclobutane, methylene-

c1120565

347

C₅H₈

Cyclopentene

c142290

348

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

349

C₅H₁₀

1-Butene, 2-methyl-

c563462

350

C₅H₁₀

2-Butene, 2-methyl-

c513359

351

C₅H₁₀

2-Pentene, (E)-

c646048

352

C₅H₁₀

2-Pentene, (Z)-

c627203

353

C₅H₁₀

Cyclopentane

c287923

354

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

355

CH₂CHCH₂CH₂CH₃

1-pentene

pentene

356

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

357

C₅H₁₂

Butane, 2-methyl-

buta2

358

C₅H₁₂

Pentane

pentane

359

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

360

Si(CH₃)₄

tetramethylsilane

tms

361

N₂O₃

Dinitrogen trioxide

n2o3

362

C₃H₂N₂

Malononitrile

c3h2n2

363

C₂H₃N₃

1H-1,2,4-Triazole

c288880

364

C₃H₄N₂

1H-Pyrazole

1hpyraz

365

C₄H₅N

(E)-2-Butenenitrile

c627269

366

C₄H₅N

(Z)-2-Butenenitrile

c1190767

367

C₄H₅N

2H-pyrrole

pyrrole2

368

C₄H₅N

3H-pyrrole

pyrrole3

369

C₄H₅N

Cyclopropanecarbonitrile

c5500210

370

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

371

C₃H₆N₂

3-Aminopropionitrile

c151188

372

C₅H₈

Bicyclo[2.1.0]pentane

c185944

373

C₅H₈

Spiropentane

c157404

374

C₄H₉N

Cyclobutylamine

cbam

375

C₄H₉N

Pyrrolidine

pyrrolidine

376

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

377

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

378

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

379

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

380

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

381

NC₄H₁₂⁺

tetramethyl ammonium cation

nc4h12+

382

CaCO₃

Calcium Carbonate

caco3

383

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

384

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

385

CH₃NO₃

Methyl nitrate

ch3no3

386

C₄H₄O

Furan

furan

387

C₄H₄O⁺

Furan cation

furan+

388

C₄H₄S

Thiophene

furans

389

C₃H₄O₂

β–Propiolactone

beta

390

C₃H₄O₂

2-Propenoic acid

propenoic2

391

C₃H₄O₂

propanedial

392

C₃H₄O₂

propenalol

393

C₂H₄O₃

trioxolane124

triox

394

CH₂CHCONH₂

Acrylamide

c79061

395

CH₅N₃S

Hydrazinecarbothioamide

c79196

396

H₂NCH₂COOH

Glycine

glycine

397

C₄H₆O

cis-2-butenal

butenal2c

398

C₄H₆O

Cyclobutanone

cbutone

399

C₄H₆O

Furan, 2,3-dihydro-

furan23h

400

C₄H₆O

Furan, 2,5-dihydro-

furan25h

401

CHOCHCHCH₃

2-Butenal

butenal2

402

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

403

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

404

C₂H₆N₂O

Urea, methyl-

c598505

405

C₃H₆O₂

1,3-Dioxolane

dioxolane

406

CH₃COOCH₃

methyl acetate

aame

407

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

408

C₃H₇NO

dimethylformamide

dmf

409

C₃H₇NO

Propanamide

propanam

410

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

411

C₄H₈O

Cyclobutanol

c2919235

412

C₄H₈O

Furan, tetrahydro-

thf

413

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

414

CH₃COCH₂CH₃

2-Butanone

buta2one

415

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

416

CHOCH₂CH₂CH₃

Butanal

butanal

417

C₃H₈O₂

1,3-Propanediol

c504632

418

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

419

C₃H₈O₂

Methane, dimethoxy-

c109875

420

C₃H₈O₂

Propylene glycol

c57556

421

C₃H₈S₂

1,3-Propanedithiol

c109808

422

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

423

C₄H₁₀O

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

butanol2

424

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

425

C₄H₁₀O

Ethoxy ethane

etoet

426

C₄H₁₀O

Propane, 2-methoxy-

c598538

427

C₄H₁₀O⁺

1-Butanol cation

butanol1+

428

C₂H₅SC₂H₅

Diethyl sulfide

etset

429

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

430

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

431

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

432

FNO₃

Fluorine nitrate

fno3

433

TiCl₄

Titanium tetrachloride

ticl4

434

ClO₄^-

perchlorate anion

clo4-

435

ClFO₃

Perchloryl fluoride

clfo3

436

SO₂Cl₂

Sulfuryl chloride

so2cl2

437

F₃NO

Nitrogen trifluoride oxide

f3no

438

F₃PO

Phosphoryl fluoride

pf3o

439

Cl₃PO

Phosphoryl chloride

pcl3o

440

CF₄

Carbon tetrafluoride

cf4

441

SiF₄

Silicon tetrafluoride

sif4

442

CFCl₃

Trichloromonofluoromethane

cfcl3

443

CCl₄

Carbon tetrachloride

ccl4

444

CCl₄⁺

Carbon tetrachloride cation

ccl4+

445

SiCl₄

Silane, tetrachloro-

sicl4

446

CF₃I

trifluoroiodomethane

cf3i

447

CCl₃I

trichloroiodomethane

ccl3i

448

CFClBrI

fluorochlorobromoiodomethane

cfclbri

449

CF₂I₂

difluorodiiodomethane

cf2i2

450

CCl₂I₂

dichlorodiiodomethane

ccl2i2

451

CBr₃I

tribromoiododmethane

cbr3i

452

GeBr₄

Germanium tetrabromide

gebr4

453

CI₄

tetraiodomethane

ci4

454

SiI₄

silicon tetraiodide

sii4

455

C₂HF₃

Trifluoroethylene

c2hf3

456

CHClCCl₂

Trichloroethylene

chclccl2

457

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

458

HSO₃F

Fluorosulfonic acid

hso3f

459

CHClCCHCl

1,3-dichloroallene

chclcchcl

460

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

461

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

462

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

463

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

464

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

465

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

466

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

467

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

468

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

469

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

prdicl22

470

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

471

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

472

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

473

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

474

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

475

CH₃CClCHCH₃

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

bute2cl2e

476

CH₃CClCHCH₃

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

bute2cl2z

477

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

478

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

479

C₄H₉F

1-fluorobutane

butaf1

480

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

481

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

482

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

483

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

484

XeF₄

Xenon tetrafluoride

xef4

485

C₆H₄

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

c6h4e

486

C₆H₄

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

c6h4z

487

C₆H₄

Benzyne

benzyne

488

C₆H₅

phenyl

489

C₆H₆

2,4-Hexadiyne

hexadiyne

490

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

491

C₆H₆⁺

Benzene cation

c6h6+

492

C₆H₈

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

c821078

493

C₆H₈

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

hexatri135

494

C₆H₈

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

hetr234c

495

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

496

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

497

C₆H₈

3-Methylenecyclopentene

c930267

498

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

499

C₆H₈

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

c30830207

500

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

501

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

502

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

503

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

504

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

505

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

506

C₆H₁₀

1-Hexyne

hexyne1

507

C₆H₁₀

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

hexdi24ee

508

C₆H₁₀

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

hexdi24ez

509

C₆H₁₀

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

hexdi24zz

510

C₆H₁₀

2-Hexyne

c764352

511

C₆H₁₀

cyclohexene

512

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

513

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

514

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

515

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

516

C₆H₁₂

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

dmcb12t

517

C₆H₁₂

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

dmcb13t

518

C₆H₁₂

(E)-2-Hexene

e2hexene

519

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

520

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

521

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

522

C₆H₁₂

3-methylenepentane

c760214

523

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

524

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

525

C₆H₁₂

Cyclohexane

cyclohexane

526

C₆H₁₂

Cyclopentane, methyl-

c96377

527

C₆H₁₂

Ethylcyclobutane

c4806615

528

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

529

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

530

C₆H₁₄

Hexane

hexane

531

C₆H₁₄

Pentane, 2-methyl-

penta2

532

C₆H₁₄

Pentane, 3-methyl-

penta3

533

C₄N₂

2-Butynedinitrile

c4n2

534

C₂H₂N₄

sym-tetrazine

ttz

535

C₃H₃N₃

1,3,5-Triazine

triazine135

536

CH₃N₅

5-Aminotetrazole

c4418615

537

C₄H₄N₂

1,3-Diazine

diazine13

538

C₄H₄N₂

Pyrazine

pyrazine

539

C₄H₄N₂

Pyridazine

pyridazine

540

C₄H₄N₂

Succinonitrile

c110612

541

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

542

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

543

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

544

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

545

C₅H₅N

E-2,4-pentadienenitrile

bdcn

546

C₅H₅N

Pyridine

pyridine

547

B₃N₃H₆

borazine

548

C₆H₆

Fulvene

fulvene

549

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

550

C₅H₇N

(E)-2-Pentenenitrile

c26294984

551

C₅H₇N

(E)-3-Pentenenitrile

c16529661

552

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

553

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

554

C₅H₇N

Cyclobutanecarbonitrile

c4426113

555

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

556

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

557

C₅H₉N

Pentanenitrile

c110598

558

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

559

C₆H₁₀

Bicyclo[3.1.0]hexane

c285585

560

C₅H₁₁N

Cyclopentanamine

cypentam

561

C₅H₁₁N

Piperidine

piper

562

C₄H₁₂N₂

1,2-Butanediamine

c4426486

563

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

564

Li₂CO₃

Lithium Carbonate

li2co3

565

C₂H₃NO₃

Oxamic acid

oxamic

566

C₄H₄O₂

2(5H)-Furanone

furanone

567

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

568

C₂H₄N₂O₂

Oxalamide

oxalamide

569

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

570

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

571

C₂H₄O₄

Formic acid dimer

fadimer

572

C₄H₅NO

3-Methylisoxazole

isox3m

573

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

574

C₄H₅NS

4-Methylthiazole

c693958

575

C₅H₆S

Thiophene, 2-methyl-

c554143

576

C₅H₆S

Thiophene, 3-methyl-

c616444

577

C₄H₆O₂

2,3-Butanedione

c431038

578

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

579

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

580

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

581

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

582

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

583

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

584

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

585

C₄H₆OS

Vinyl sulfoxide

c1115157

586

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

587

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

588

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

589

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

590

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

591

C₄H₇NO

2-Pyrrolidinone

c616455

592

C₄H₇NO

Methacrylamide

c79390

593

C₄H₇NO

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

c1120645

594

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

595

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

596

CH₃CH(NH₂)COOH

Alanine

alanine

597

CH₃NHCH₂COOH

Sarcosine

sarcosine

598

NH₂CH₂CH₂COOH

β–alanine

betaalanine

599

NH₂COOC₂H₅

Urethane

urethane

600

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

601

C₅H₈O

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

c1487156

602

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

603

NH₂CONHC₂H₅

Urea, ethyl-

c625525

604

C₄H₈O₂

1,3-Dioxane

dioxan13

605

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

606

C₄H₈O₂

1,4-Dioxane

dioxan14

607

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

608

C₄H₈OS

s-Ethyl thioacetate

c625605

609

C₃H₈O₃

1,2,3-Propanetriol

glycerin

610

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

611

C₄H₉NO

Butanamide

c541355

612

C₄H₉NO

Propanamide, 2-methyl-

c563837

613

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

614

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

615

C₅H₁₀O

2-Pentanone

mpk

616

C₅H₁₀O

Cyclopentanol

c96413

617

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

618

C₅H₁₀O

Pentanal

pal

619

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

620

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

621

C₅H₁₀S

Cyclopentanethiol

c1679078

622

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

623

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

624

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

625

C₄H₁₀O₂

1,3-Butanediol

budiol13

626

C₄H₁₀O₂

1,4-Butanediol

budiol14

627

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

628

C₄H₁₀OS

Diethyl sulfoxide

c70291

629

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

630

C₄H₁₁NO

Diethylhydroxylamine

c3710847

631

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

632

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

633

C₅H₁₂O

1-Pentanol

pentanol1

634

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

635

C₅H₁₂O

2-Pentanol

peol2

636

C₅H₁₂O

3-Pentanol

pentan3ol

637

C₅H₁₂O

Butane, 1-methoxy-

meobu

638

C₅H₁₂O

Propane, 1-ethoxy-

proet

639

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

640

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

641

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

642

C₅H₁₂S

1-Pentanethiol

c110667

643

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

644

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

645

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

646

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

647

C₅H₁₂S

Ethyl propyl sulfide

c4110503

648

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

649

C₅H₁₂S

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

c6163640

650

CF₃CN

Acetonitrile, trifluoro-

cf3cn

651

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

652

B₂F₄

Diboron tetrafluoride

b2f4

653

C₂F₄

Tetrafluoroethylene

c2f4

654

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

655

C₂FCl₃

fluorotrichloroethene

c2fcl3

656

C₂Cl₄

Tetrachloroethylene

c2cl4

657

PF₅

Phosphorus pentafluoride

pf5

658

AsF₅

Arsenic pentafluoride

asf5

659

PCl₅

Phosphorus pentachloride

pcl5

660

SbCl₅

Antimony pentachloride

sbcl5

661

BrF₅

bromine pentafluoride

brf5

662

ClF₅

chlorinepentafluoride

clf5

663

IF₅

pentafluoroiodine

if5

664

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

665

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

666

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

667

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

668

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

669

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

670

C₄H₈Cl₂

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

c2211678

671

C₄H₈Cl₂

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

c4028562

672

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

673

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

674

C₆H₅CH₂

benzyl radical

benzyl

675

C₆H₅CH₃

toluene

676

C₇H₈

cycloheptatriene

cht

677

C₇H₈

Norbornadiene

norbor

678

C₇H₈

Quadricyclane

qucy

679

C₇H₁₂

Norbornane

nor

680

C₇H₁₆

2-methylhexane

2mhex

681

C₇H₁₆

3-methylhexane

hex3m

682

C₇H₁₆

heptane

683

C₆H₇N

2-Methylpyridine

684

C₆H₅NH₂

aniline

685

C₆H₁₃N

2-Methylpiperidine

pip2m

686

C₆H₁₃N

cyclohexanamine

cham

687

C₆H₁₅N

triethylamine

tea

688

N₂O₅

Dinitrogen pentoxide

n2o5

689

C₄H₂O₃

Maleic Anhydride

malan

690

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

691

C₅H₄O₂

furfural

692

C₆H₅O

phenoxy radical

phenoxy

693

C₅H₅NO

2(1H)-Pyridinone

c72762006

694

C₅H₅NO

2(3H)-Pyridinone

c9000048

695

C₅H₅NO

2(5H)-Pyridinone

c9000037

696

C₅H₅NO

2-Pyridinol

c109104

697

C₅H₅NO

3(2H)-Pyridinone

c9000004

698

C₅H₅NO

3(4H)-Pyridinone

c9000026

699

C₅H₅NO

3(6H)-Pyridinone

c9000015

700

C₅H₅NO

3-Pyridinol

c109002

701

C₅H₅NO

4(1H)-Pryidinone

c9000060

702

C₅H₅NO

4(3H)-Pryidinone

c9000059

703

C₅H₅NO

4-Pyridinol

c626642

704

C₆H₅OH

phenol

705

C₆H₆O

2,4-Cyclohexadienone

c24599573

706

C₆H₅SH

Benzenethiol

phsh

707

C₄H₈O₂S

Sulfolane

sulfolane

708

CH(C₂H₃)₃

trivinyl methane

tvm

709

C₆H₁₀O

cyclohexanone

chexo

710

C₆H₁₂O

hexanal

c6h12o

711

C₃H₇OC₃H₇

di-n-propyl ether

propr

712

CF₃COO^-

trifluoro acetate anion

cf3coo-

713

CF₃COCl

trifluoroacetyl chloride

cf3cocl

714

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

715

CF₃CHCl₂

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

cf3chcl2

716

CHCl₂CClF₂

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

chcl2cclf2

717

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

718

C₆H₅F

Fluorobenzene

bzf

719

C₆H₅Cl

chlorobenzene

bzcl

720

C₆H₅Br

bromobenzene

bzbr

721

C₆H₅CCH

phenylacetylene

phac

722

C₈H₆

Pentalene

pentalene

723

C₆H₅CHCH₂

Styrene

styrene

724

C₈H₈

cubane

725

C₈H₈

cyclooctatetraene

cot

726

C₆H₅CH₂CH₃

Ethylbenzene

etbz

727

CH₃C₆H₄CH₃

meta-xylene

mxylene

728

CH₃C₆H₄CH₃

paraxylene

pxylene

729

C₈H₁₄

Bicyclo[2.2.2]octane

bico222

730

C₈H₁₆

cyclooctane

cyclooct

731

C₈H₁₈

Octane

c8h18

732

C₆H₅CN

phenyl cyanide

phcn

733

C₆H₁₂N₂

Triethylenediamine

ted

734

C₄O₄^--

squarate dianion

c4o4--

735

S₈

Octasulfur

736

C₆H₄O₂

parabenzoquinone

pbq

737

C₄H₄N₂O₂

Uracil

uracil

738

C₆H₅OCH₃

Anisole

anisole

739

C₅H₉NO₂

Proline

proline

740

C₆H₁₂O₂

Methyl pivalate

c598981

741

C₆H₁₂O₂

Hexanoic acid

hexa

742

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

743

CF₂ClCFCl₂

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

cf2clcfcl2

744

CF₃CCl₃

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

cf3ccl3

745

C₂F₆

hexafluoroethane

c2f6

746

IF₇

Iodine heptafluoride

if7

747

C₆H₄F₂

metadifluorobenzene

mdfb

748

C₆H₄F₂

orthodifluorobenzene

odfb

749

C₆H₄F₂

1,4-difluorobenzene

pdfb

750

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

751

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

752

C₉H₈

Indene

indene

753

C₉H₁₂

n-propyl benzene

prbz

754

C₅H₄N₄

purine

755

C₈H₇N

Indole

indole

756

C₆H₅NO₂

Nitrobenzene

c6h5no2

757

C₆H₅COOH

benzoic acid

benzo

758

C₁₀H₈

Azulene

azu

759

C₁₀H₁₆

adamantane

760

C₃F₈

perfluoropropane

c3f8

761

Fe(CO)₅

Iron pentacarbonyl

ipc

762

Fe(C₅H₅)₂

ferrocene

fecp2

763

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

764

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

765

C₁₂H₈

Acenaphthylene

acenaph

766

C₁₂H₁₀

biphenyl

767

C₁₂H₁₀

Heptalene

heptalene

768

C₆H₁₂O₆

Inositol

inositol

769

C₆F₆

hexafluorobenzene

c6f6

770

C₁₃H₁₀

Fluorene

fluorene

771

C₁₄H₁₀

Anthracene

anth

772

C₁₄H₁₀

Phenanthrene

phenanthrene

773

C₁₄H₁₄

Bibenzyl

bibenzyl

774

C₁₂H₁₀N₂

azobenzene

775

C₆H₅COC₆H₅

benzophenone

776

C₁₈H₁₂

Tetracene

tetracene

777

C₁₉H₁₆

Triphenylmethane

tpm

778

C₂₄H₁₂

Coronene

coronene

779

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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