CCCBDB List of Species with completed calculations

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List of which calculations are completed at MP2 /CEP-31G*

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	HeH⁺	Helium hydride cation	¹Σ	C_∞v
12	Li	Lithium atom	²S	K_h
13	Li^-	Lithium atom anion	¹S	K_h
14	Li⁺	Lithium atom cation	¹S	K_h
15	Na	Sodium atom	²S	K_h
16	Na^-	Sodium atom anion	¹S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH^-	lithium hydride anion	²Σ	C_∞v
19	LiH⁺	lithium hydride cation	²Σ	C_∞v
20	NaH	sodium hydride	¹Σ	C_∞v
21	NaH^-	sodium hydride anion	²Σ	C_∞v
22	NaH⁺	sodium hydride cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be^-	Beryllium atom anion	²P	K_h
25	Be⁺	Beryllium atom cation	²S	K_h
26	Mg	Magnesium atom	¹S	K_h
27	Mg^-	Magnesium atom anion	²P	K_h
28	Mg⁺	Magnesium atom cation	²S	K_h
29	BeH	beryllium monohydride	²Σ	C_∞v
30	BeH^-	berylium monohydride anion	¹Σ	C_∞v
31	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
34	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
35	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
36	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
37	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
38	BeH₂⁺	Beryllium dihydride cation
39	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
40	B	Boron atom	²P	K_h
41	B	Boron atom	⁴P	K_h
42	B^-	Boron atom anion	³P	K_h
43	B⁺	Boron atom cation	¹S	K_h
44	Al	Aluminum atom	²P	K_h
45	Al^-	Aluminum atom anion	³P	K_h
46	Al⁺	Aluminum atom cation	¹S	K_h
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	BH^-	boron monohydride anion	²Π	C_∞v
50	BH^-	boron monohydride anion	⁴Σ	C_∞v
51	BH⁺	boron monohydride cation	²Σ	C_∞v
52	AlH	aluminum monohydride	¹Σ	C_∞v
53	AlH^-	aluminum monohydride anion	²Π	C_∞v
54	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
55	BH₂	boron dihydride	²A₁	C_2v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	AlH₂	aluminum dihydride	²A₁	C_2v
60	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
61	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
62	BH₃	boron trihydride	¹A₁^'	D_3h
63	BH₃^-	boron trihydride anion	²A₂^"	D_3h
64	BH₃⁺	boron trihydride cation	²E^'	D_3h
65	BH₃⁺	boron trihydride cation	²B₂	C_2v
66	BH₃⁺	boron trihydride cation		C_2v
67	AlH₃	aluminum trihydride	¹A₁^'	D_3h
68	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
69	AlH₃^-	aluminum trihydride anion		C_3v
70	AlH₃⁺	aluminum trihydride cation	²E	D_3h
71	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
72	BH₄	borohydride	²B₂	C_2v
73	BH₄^-	borohydride anion	¹A₁	T_d
74	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
75	C	Carbon atom	³P₀	K_h
76	C	Carbon atom	³P₁	K_h
77	C^-	Carbon atom anion	⁴S	K_h
78	C^-	Carbon atom anion	²D	K_h
79	C⁺	Carbon atom cation	²P	K_h
80	Si	Silicon atom	³P	K_h
81	Si	Silicon atom	¹S	K_h
82	Si^-	Silicon atom anion	⁴S	K_h
83	Si⁺	Silicon atom cation	²P	K_h
84	CH	Methylidyne	²Π_1/2	C_∞v
85	CH	Methylidyne	⁴Σ^-	C_∞v
86	CH^-	methylidyne anion	³Σ	C_∞v
87	CH⁺	Methylidyne cation	¹Σ	C_∞v
88	SiH	Silylidyne	²Π	C_∞v
89	SiH^-	silicon monohydride anion	³Σ	C_∞v
90	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
91	CH₂	Methylene	³B₁	C_2v
92	CH₂	Methylene	³Σ_G	D_∞h
93	CH₂	Methylene	¹A₁	C_2v
94	CH₂^-	methylene anion	²B₁	C_2v
95	CH₂⁺	methylene cation	²A₁	C_2v
96	CH₂⁺	methylene cation	²Π	D_∞h
97	SiH₂	silicon dihydride	¹A₁	C_2v
98	SiH₂	silicon dihydride	³B₁	C_2v
99	SiH₂^-	silicon dihydride anion	²B₁	C_2v
100	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
101	CH₃	Methyl radical	²A₁	D_3h
102	CH₃^-	methyl anion	¹A₁	C_3v
103	CH₃⁺	methyl cation	¹A₁^'	D_3h
104	SiH₃	Silyl radical	²A₁	C_3v
105	SiH₃^-	Silyl anion	¹A₁	C_3v
106	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
107	CD₄	methane-d4	¹A₁	T_d
108	CH₂D₂	methane-d2	¹A₁	C_2v
109	CH₃D	methane-d	¹A₁	C_3v
110	CH₄	Methane	¹A₁	T_d
111	CH₄^-	Methane anion	²A₁	T_d
112	CH₄^-	Methane anion	²A₁	C_3v
113	CH₄⁺	Methane cation	²B₁	C_2v
114	CH₄⁺	Methane cation	²T₂	T_d
115	CH₄⁺	Methane cation	²B₂	D_2d
116	CHD₃	methane-d3	¹A₁	C_3v
117	SiH₂D₂	silane-d2
118	SiH₄	Silane	¹A₁	T_d
119	SiH₅⁺	Silane, protonated
120	N	Nitrogen atom	⁴S	K_h
121	N^-	Nitrogen atom anion	³S	K_h
122	N⁺	Nitrogen atom cation	³P	K_h
123	P	Phosphorus atom	⁴S	K_h
124	P^-	Phosphorus atom anion	³P	K_h
125	P⁺	Phosphorus atom cation	³P	K_h
126	NH	Imidogen	³Σ^-	C_∞v
127	NH	Imidogen	¹Σ⁺	C_∞v
128	NH^-	Imidogen anion	²Π	C_∞v
129	NH⁺	imidogen cation	²Π	C_∞v
130	PH	phosphorus monohydride	³Σ^-	C_∞v
131	PH	phosphorus monohydride	¹Δ	C_∞v
132	PH^-	phosphorus monohydride anion	²Π	C_∞v
133	PH⁺	phosphorus monohydride cation	²Π	C_∞v
134	ND₂	Amidogen-d2	²B₁	C_2v
135	NH₂	Amino radical	²B₁	C_2v
136	NH₂^-	amino anion	¹A₁	C_2v
137	NH₂⁺	Amino cation	³B₁	C_2v
138	NH₂⁺	Amino cation	¹A₁	C_2v
139	PH₂	Phosphino radical	²B₁	C_2v
140	PH₂^-	Phosphino anion	¹A₁	C_2v
141	PH₂⁺	Phosphino cation	¹A₁	C_2v
142	ND₃	Ammonia-d3	¹A₁	C_3v
143	NH₃	Ammonia	¹A₁	C_3v
144	NH₃^-	Ammonia anion	²A₁	C_3v
145	NH₃⁺	ammonia cation	²A₂^"	D_3h
146	PH₃	Phosphine	¹A₁	C_3v
147	PH₃⁺	Phosphine cation	²A₁	C_3v
148	NH₄	Ammonium radical
149	NH₄⁺	ammonium cation	¹A₁	T_d
150	PH₄	Phosphoranyl radical
151	PH₄⁺	phosphonium cation
152	O	Oxygen atom	³S	K_h
153	O^-	Oxygen atom anion	²P	K_h
154	O⁺	Oxygen atom cation	⁴S	K_h
155	S	Sulfur atom	³P	K_h
156	S	Sulfur atom
157	S^-	Sulfur atom anion	²P	K_h
158	S⁺	Sulfur atom cation	⁴S	K_h
159	DO	Hydroxyl-d	²Π	C_∞v
160	OH	Hydroxyl radical	²Π	C_∞v
161	OH^-	hydroxide anion	¹Σ	C_∞v
162	OH⁺	hydoxyl cation	³Σ	C_∞v
163	OH⁺	hydoxyl cation	¹Σ	C_∞v
164	DS	Mercapto-d	²Π	C_∞v
165	HS	Mercapto radical	²Π	C_∞v
166	HS^-	mercapto anion	¹Σ	C_∞v
167	HS⁺	sulfur monohydride cation	³Σ	C_∞v
168	D₂O	Deuterium oxide	¹A₁	C_2v
169	H₂O	Water	¹A₁	C_2v
170	H₂O^-	water anion	²A₁	C_2v
171	H₂O^-	water anion	²A^'	C_s
172	H₂O⁺	water cation	²B₁	C_2v
173	HDO	Water-d1	¹A₁	C_2v
174	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
175	H₂S	Hydrogen sulfide	¹A₁	C_2v
176	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
177	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
178	H₃O⁺	hydronium cation	¹A₁	C_3v
179	H₃S⁺	Sulfonium cation	¹A₁	C_3v
180	F	Fluorine atom	²P	K_h
181	F^-	Fluorine atom anion	¹S	K_h
182	F⁺	Fluorine atom cation	³S	K_h
183	F⁺	Fluorine atom cation	¹D	K_h
184	Cl	Chlorine atom	²P	K_h
185	Cl^-	Chlorine atom anion	¹S	K_h
186	Cl⁺	Chlorine atom cation	³P	K_h
187	Cl⁺	Chlorine atom cation	¹D	K_h
188	DF	Hydrofluoric acid-d	¹Σ	C_∞v
189	HF	Hydrogen fluoride	¹Σ	C_∞v
190	HF^-	hydrogen fluoride anion	²Σ	C_∞v
191	HF⁺	hydrogen fluoride cation	²Π	C_∞v
192	DCl	Hydrochloric acid-d	¹Σ	C_∞v
193	HCl	Hydrogen chloride	¹Σ	C_∞v
194	HCl^-	hydrogen chloride anion	²Σ	C_∞v
195	HCl⁺	hydrogen chloride cation	²Π	C_∞v
196	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
197	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
198	HeLi⁺	Helium Lithium cation
199	Li₂	Lithium diatomic	¹Σ_g	D_∞v
200	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
201	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
202	NaLi	lithium sodium	¹Σ	C_∞v
203	NaLi^-	lithium sodium anion	²Σ	C_∞v
204	NaLi⁺	lithium sodium cation	²Σ	C_∞v
205	Na₂	Sodium diatomic	¹Σ_g	D_∞h
206	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
207	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
208	LiBe	Lithium Beryllium	²Σ	C_∞v
209	LiMg	Lithium magnesium	²Σ	C_∞v
210	NaBe	Sodium Beryllium	²Σ	C_∞v
211	NaMg	Sodium Magnesium	²Σ	C_∞v
212	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
213	Be₂	Beryllium diatomic	³Π_g	D_∞h
214	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
215	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
216	BeMg	Beryllium Magnesium	¹Σ	C_∞v
217	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
218	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
219	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
220	LiB	Lithium boride	³Π	C_∞v
221	LiAl	Lithium Aluminum
222	NaAl	Sodium aluminum	¹Σ	C_∞v
223	BeB	Beryllium monoboride	²Π	C_∞v
224	B₂	Boron diatomic	³Σ_g	D_∞h
225	B₂	Boron diatomic	¹Σ_g	D_∞h
226	B₂	Boron diatomic	⁵Σ_u	D_∞h
227	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
228	B₂⁺	Boron diatomic cation	²Π	D_∞h
229	BAl	Boron Aluminum	³Σ	C_∞v
230	Al₂	Aluminum diatomic	³Σ_g	D_∞h
231	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
232	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
233	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
234	HBBH	Diborane(2)	³Σ_G	D_∞h
235	LiBH₄	Lithium borohydride	¹A₁	C_3v
236	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
237	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
238	B₂H₆	Diborane	¹A_g	D_2h
239	B₂H₆⁺	Diborane cation
240	LiC	Lithium Carbide	⁴Σ	C_∞v
241	BeC	Beryllium Carbide	³Σ^-	C_∞v
242	BeC	Beryllium Carbide
243	BC	boron monocarbide	⁴Σ^-	C_∞v
244	BC	boron monocarbide	²Π	C_∞v
245	BC^-	boron monocarbide anion	³Π_u	C_∞v
246	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
247	BC⁺	boron monocarbide cation	³Σ	C_∞v
248	BC⁺	boron monocarbide cation	¹Σ	C_∞v
249	AlC	Aluminum carbide	⁴Σ	C_∞v
250	BSi	Boron silicide	⁴Σ	C_∞v
251	BSi	Boron silicide	²Σ	C_∞v
252	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
253	C₂	Carbon diatomic	³Π_u	D_∞h
254	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
255	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
256	C₂⁺	carbon diatomic cation	²Π	D_∞h
257	SiC	silicon monocarbide	³Σ	C_∞v
258	SiC	silicon monocarbide	¹Σ	C_∞v
259	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
260	SiC⁺	silicon monocarbide cation	²Π	C_∞v
261	Si₂	Silicon diatomic	³Σ_g	D_∞h
262	Si₂	Silicon diatomic	¹Σ_g	D_∞h
263	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
264	Si₂⁺	silcon diatomic cation	²Π	D_∞h
265	C₂H	Ethynyl radical	²Σ	C_∞v
266	C₂H^-	Ethynyl anion	¹Σ	C_∞v
267	C₂H⁺	Ethynyl cation	³Π	C_∞v
268	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
269	C₂H₂	Acetylene	¹Σ_g	D_∞h
270	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
271	C₂H₂⁺	acetylene cation
272	CCH₂	vinylidene	¹A₁	C_2v
273	CCH₂	vinylidene	³B₂	C_2v
274	H₂CC^-	vinylidene anion
275	HCCH^-	acetylene anion
276	HCCH^-	acetylene anion
277	Si₂H₂	disilyne
278	Si₂H₂	disilyne
279	Si₂H₂	disilyne
280	Si₂H₂	disilyne
281	CH₃Li	methyl lithium	¹A₁	C_3v
282	CH₂BH	methyleneborane	¹A₁	C_2v
283	C₂H₃	vinyl	²A^'	C_s
284	C₂H₃^-	vinyl anion	¹A^'	C_s
285	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
286	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
287	C₂H₄	Ethylene	¹A_g	D_2h
288	C₂H₄^-	Ethylene anion	²B_2g	D_2h
289	C₂H₄^-	Ethylene anion	²A_g	C_2h
290	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
291	C₂H₄⁺	Ethylene cation	²B₃	D₂
292	CH₃CH	methylmethylene	³A^"	C_s
293	CH₂SiH₂	silaethylene	¹A₁	C_2v
294	Si₂H₄	Disilene
295	Si₂H₄	Disilene
296	Si₂H₄	Disilene
297	CH₃BH₂	methylborane	¹A^'	C_s
298	C₂H₅	Ethyl radical	²A^'	C_s
299	C₂H₅^-	Ethyl anion	¹A^'	C_s
300	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
301	C₂H₆	Ethane	¹A_1g	D_3d
302	C₂H₆	Ethane	¹A₁^'	D_3h
303	C₂H₆⁺	ethane cation	²B_g	C_2h
304	C₂H₆⁺	ethane cation	²A_g	C_i
305	CH₃SiH₃	methyl silane	¹A₁	C₃
306	Si₂H₆	disilane	¹E_u	D_3d
307	C₂H₇⁺	Ethane, protonated	¹A	C₂
308	LiN	Lithium Nitride	³Σ	C_∞v
309	LiN	Lithium Nitride	¹Σ	C_∞v
310	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
311	LiP	Lithium monophosphide
312	LiP	Lithium monophosphide
313	BeN	Beryllium mononitride	⁴Σ	C_∞v
314	BeN	Beryllium mononitride	²Π	C_∞v
315	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
316	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
317	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
318	MgN	Magnesium Nitride
319	MgN	Magnesium Nitride
320	BN^-	boron nitride anion	²Σ	C_∞v
321	AlN^-	aluminum mononitride anion	²Σ	C_∞v
322	AlN⁺	aluminum mononitride cation	²Π	C_∞v
323	BP	Boron monophosphide	³Π	C_∞v
324	BP	Boron monophosphide	¹Σ	C_∞v
325	AlP	Aluminum monophosphide	³Σ	C_∞v
326	AlP	Aluminum monophosphide	³Π	C_∞v
327	AlP	Aluminum monophosphide	¹Σ	C_∞v
328	BN	boron nitride	³Π	C_∞v
329	BN	boron nitride	¹Σ	C_∞v
330	BN⁺	boron nitride cation	²Π	C_∞v
331	AlN	Aluminum nitride	³Π_i	C_∞v
332	AlN	Aluminum nitride	¹Σ	C_∞v
333	CN	Cyano radical	²Σ	C_∞v
334	CN^-	cyanide anion	¹Σ	C_∞v
335	CN⁺	Cyano cation	¹Σ	C_∞v
336	CP	Carbon monophosphide	²Σ	C_∞v
337	CP^-	carbon monophosphide anion	¹Σ	C_∞v
338	CP⁺	carbon monophosphide cation	³Σ	C_∞v
339	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
340	SiN^-	silicon mononitride anion	¹Σ	C_∞v
341	SiN⁺	silicon mononitride cation	³Π	C_∞v
342	SiP	Silicon monophosphide	²Π	C_∞v
343	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
344	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
345	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
346	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
347	N₂	Nitrogen diatomic
348	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
349	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
350	PN	Phosphorus mononitride	¹Σ	C_∞v
351	PN^-	phosphorus nitride anion	²Π	C_∞v
352	PN⁺	phosphorus nitride cation	²Π	C_∞v
353	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
354	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
355	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
356	HNB	hydrogen nitrogen boron	²Σ	C_∞v
357	HNC	hydrogen isocyanide	¹Σ	C_∞v
358	HCN	Hydrogen cyanide	¹Σ	C_∞v
359	HCN^-	Hydrogen cyanide anion	²A^'	C_s
360	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
361	HNC⁺	hydrogen isocyanide cation
362	HCP	Phosphaethyne	¹Σ	C_∞v
363	HCP⁺	Phosphaethyne cation
364	NNH	Dinitrogen monohydride	²A^'	C_s
365	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
366	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
367	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
368	LiNH₂	lithium amide
369	HBNH	Boranimine	¹Σ	C_∞v
370	CNH₂	Aminomethylidyne radical	²B₂	C_2v
371	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
372	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
373	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
374	HCNH	methyleneazane	²A^'	CS cis
375	HCNH	methyleneazane	²A^'	CS trans
376	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
377	H₂NN	Isodiazene
378	N₂H₂	(E)-diazene	¹A_g	C_2h
379	N₂H₂	(Z)-Diazene	¹A₁	C_2v
380	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
381	CH₂NH	Methanimine	¹A^'	C_s
382	CH₂NH⁺	Methanimine cation
383	CHNH₂	aminomethylene
384	CHNH₂⁺	Aminocarbene cation
385	CH₂PH	Phosphaethene	¹A^'	C_s
386	BH₂NH₂	Boranamine
387	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
388	N₂H₄	Hydrazine	¹A	C₂
389	N₂H₄⁺	hydrazine cation	²A_G	C_2h
390	P₂H₄	Diphosphine	¹A	C₂
391	CH₃NH₂	methyl amine	¹A^'	C_s
392	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
393	CH₃PH₂	Methyl phosphine	¹A^'	C_s
394	SiH₃NH₂	Silane, amino
395	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
396	BH₃PH₃	borane phosphine
397	BH₃NH₃	borane ammonia	¹A₁	C_3v
398	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
399	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
400	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
401	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
402	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
403	N₂H₇⁺	ammonia ammonium dimer
404	LiO	lithium oxide	²Σ	C_∞v
405	LiO^-	lithium oxide anion	¹Σ	C_∞v
406	LiO^-	lithium oxide anion	³Σ	C_∞v
407	LiO⁺	lithium oxide cation	³Σ	C_∞v
408	LiO⁺	lithium oxide cation	¹Σ	C_∞v
409	LiS	Lithium monosulfide	²Π	C_∞v
410	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
411	NaO	sodium monoxide	²Σ	C_∞v
412	NaO^-	sodium oxide anion	¹Σ	C_∞v
413	NaO⁺	sodium oxide cation	³Σ	C_∞v
414	NaS	Sodium sulfide	²Π	C_∞v
415	BeO	beryllium oxide	¹Σ	C_∞v
416	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
417	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
418	BeS	beryllium sulfide	¹Σ	C_∞v
419	MgO	magnesium oxide	¹Σ⁺	C_∞v
420	MgO^-	magnesium oxide anion	²Σ	C_∞v
421	MgO⁺	magnesium oxide cation	²Π	C_∞v
422	MgS	magnesium sulfide	¹Σ	C_∞v
423	MgS^-	magnesium sulfide anion	²Σ	C_∞v
424	MgS⁺	magnesium sulfide cation	²Π	C_∞v
425	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
426	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
427	BO	boron monoxide	²Σ	C_∞v
428	BO^-	boron monoxide anion	¹Σ	C_∞v
429	AlO	Aluminum monoxide	²Σ	C_∞v
430	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
431	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
432	BS	boron sulfide	²Σ	C_∞v
433	BS^-	boron monosulfide anion	¹Σ	C_∞v
434	BS⁺	boron monosulfide cation	¹Σ	C_∞v
435	AlS	Aluminum sulfide	²Σ	C_∞v
436	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
437	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
438	BO⁺	boron monoxide cation	¹Σ	C_∞v
439	CO	Carbon monoxide	¹Σ	C_∞v
440	CO	Carbon monoxide	³Π	C_∞v
441	CO^-	carbon monoxide anion	²Π	C_∞v
442	CO⁺	carbon monoxide cation	²Σ	C_∞v
443	CS	carbon monosulfide	¹Σ	C_∞v
444	CS^-	carbon monosulfide anion	²Π	C_∞v
445	CS⁺	carbon monosulfide cation	²Σ	C_∞v
446	SiO	Silicon monoxide	¹Σ	C_∞v
447	SiO^-	silicon monoxide anion	²Π	C_∞v
448	SiO⁺	silicon monoxide cation	²Σ	C_∞v
449	SiS	silicon monosulfide	¹Σ	C_∞v
450	SiS^-	silicon monosulfide anion	²Π	C_∞v
451	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
452	NO	Nitric oxide	²Π	C_∞v
453	NO^-	nitric oxide anion	³Σ	C_∞v
454	NO^-	nitric oxide anion	¹Δ	C_∞v
455	NO⁺	nitric oxide cation	¹Σ	C_∞v
456	NS	Mononitrogen monosulfide	²Π	C_∞v
457	NS^-	nitrogen sulfide anion	³Σ	C_∞v
458	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
459	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
460	PO	Phosphorus monoxide	²Π	C_∞v
461	PO^-	phosphorus monoxide anion	³Σ	C_∞v
462	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
463	PS	phosphorus sulfide	²Σ	C_∞v
464	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
465	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
466	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
467	O₂	Oxygen diatomic	³Σ_g	D_∞h
468	O₂	Oxygen diatomic	¹Δ_g	D_∞h
469	O₂^-	oxygen diatomic anion	²Π	D_∞h
470	O₂^--	dioxygen dianion
471	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
472	SO	Sulfur monoxide	³Σ	C_∞v
473	SO	Sulfur monoxide	¹Σ	C_∞v
474	SO^-	sulfur monoxide anion	²Π	C_∞v
475	SO⁺	sulfur monoxide cation	²Π	C_∞v
476	S₂	Sulfur diatomic	³Σ_g	D_∞h
477	S₂	Sulfur diatomic	¹Σ	D_∞h
478	S₂^-	sulfur diatomic anion	²Π	D_∞h
479	S₂⁺	sulfur diatomic cation	²Π	D_∞h
480	LiOH	lithium hydroxide	¹Σ	C_∞v
481	NaOH	sodium hydroxide	¹Σ	C_∞v
482	BeOH	beryllium monohydroxide	²A^'	C_s
483	BeOH	beryllium monohydroxide	²Σ	C_∞v
484	MgOH	magnesium hydroxide	²A^'	C_s
485	HBO	Boron hydride oxide	¹Σ	C_∞v
486	HBS	hydrogen boron sulfide	¹Σ	C_∞v
487	COH	Hydroxymethylidyne
488	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
489	HCO	Formyl radical	²A^'	C_s
490	HCO^-	formyl anion	¹A^'	C_s
491	HCO⁺	Formyl cation	¹Σ	C_∞v
492	HCS	Thioformyl radical	²A^'	C_s
493	HCS^-	Thioformyl anion	¹A^'	C_s
494	HCS⁺	Thioformyl cation	¹Σ	C_∞v
495	HNO	Nitrosyl hydride	¹A^'	C_s
496	HNO^-	Nitrosyl hydride anion	²A^"	C_s
497	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
498	NOH	Hydroxyimidogen	³A^"	C_s
499	NOH⁺	O-protonated nitric oxide	²A^'	C_s
500	HNS	Sulfur imide	¹A^'	C_s

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃^-

boron trihydride anion

²A₂^"

D_3h

BH₃⁺

boron trihydride cation

²E^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²E

D_3h

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

⁴S

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

Methylidyne

⁴Σ^-

C_∞v

CH^-

methylidyne anion

³Σ

C_∞v

CH⁺

Methylidyne cation

¹Σ

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

SiH₂^-

silicon dihydride anion

²B₁

C_2v

100

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

101

CH₃

Methyl radical

²A₁

D_3h

102

CH₃^-

methyl anion

¹A₁

C_3v

103

CH₃⁺

methyl cation

¹A₁^'

D_3h

104

SiH₃

Silyl radical

²A₁

C_3v

105

SiH₃^-

Silyl anion

¹A₁

C_3v

106

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

107

CD₄

methane-d4

¹A₁

T_d

108

CH₂D₂

methane-d2

¹A₁

C_2v

109

CH₃D

methane-d

¹A₁

C_3v

110

CH₄

Methane

¹A₁

T_d

111

CH₄^-

Methane anion

²A₁

T_d

112

CH₄^-

Methane anion

²A₁

C_3v

113

CH₄⁺

Methane cation

²B₁

C_2v

114

CH₄⁺

Methane cation

²T₂

T_d

115

CH₄⁺

Methane cation

²B₂

D_2d

116

CHD₃

methane-d3

¹A₁

C_3v

117

SiH₂D₂

silane-d2

118

SiH₄

Silane

¹A₁

T_d

119

SiH₅⁺

Silane, protonated

120

Nitrogen atom

⁴S

K_h

121

N^-

Nitrogen atom anion

³S

K_h

122

N⁺

Nitrogen atom cation

³P

K_h

123

Phosphorus atom

⁴S

K_h

124

P^-

Phosphorus atom anion

³P

K_h

125

P⁺

Phosphorus atom cation

³P

K_h

126

Imidogen

³Σ^-

C_∞v

127

Imidogen

¹Σ⁺

C_∞v

128

NH^-

Imidogen anion

²Π

C_∞v

129

NH⁺

imidogen cation

²Π

C_∞v

130

phosphorus monohydride

³Σ^-

C_∞v

131

phosphorus monohydride

¹Δ

C_∞v

132

PH^-

phosphorus monohydride anion

²Π

C_∞v

133

PH⁺

phosphorus monohydride cation

²Π

C_∞v

134

ND₂

Amidogen-d2

²B₁

C_2v

135

NH₂

Amino radical

²B₁

C_2v

136

NH₂^-

amino anion

¹A₁

C_2v

137

NH₂⁺

Amino cation

³B₁

C_2v

138

NH₂⁺

Amino cation

¹A₁

C_2v

139

PH₂

Phosphino radical

²B₁

C_2v

140

PH₂^-

Phosphino anion

¹A₁

C_2v

141

PH₂⁺

Phosphino cation

¹A₁

C_2v

142

ND₃

Ammonia-d3

¹A₁

C_3v

143

NH₃

Ammonia

¹A₁

C_3v

144

NH₃^-

Ammonia anion

²A₁

C_3v

145

NH₃⁺

ammonia cation

²A₂^"

D_3h

146

PH₃

Phosphine

¹A₁

C_3v

147

PH₃⁺

Phosphine cation

²A₁

C_3v

148

NH₄

Ammonium radical

149

NH₄⁺

ammonium cation

¹A₁

T_d

150

PH₄

Phosphoranyl radical

151

PH₄⁺

phosphonium cation

152

Oxygen atom

³S

K_h

153

O^-

Oxygen atom anion

²P

K_h

154

O⁺

Oxygen atom cation

⁴S

K_h

155

Sulfur atom

³P

K_h

156

Sulfur atom

157

S^-

Sulfur atom anion

²P

K_h

158

S⁺

Sulfur atom cation

⁴S

K_h

159

Hydroxyl-d

²Π

C_∞v

160

Hydroxyl radical

²Π

C_∞v

161

OH^-

hydroxide anion

¹Σ

C_∞v

162

OH⁺

hydoxyl cation

³Σ

C_∞v

163

OH⁺

hydoxyl cation

¹Σ

C_∞v

164

Mercapto-d

²Π

C_∞v

165

Mercapto radical

²Π

C_∞v

166

HS^-

mercapto anion

¹Σ

C_∞v

167

HS⁺

sulfur monohydride cation

³Σ

C_∞v

168

D₂O

Deuterium oxide

¹A₁

C_2v

169

H₂O

Water

¹A₁

C_2v

170

H₂O^-

water anion

²A₁

C_2v

171

H₂O^-

water anion

²A^'

C_s

172

H₂O⁺

water cation

²B₁

C_2v

173

HDO

Water-d1

¹A₁

C_2v

174

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

175

H₂S

Hydrogen sulfide

¹A₁

C_2v

176

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

177

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

178

H₃O⁺

hydronium cation

¹A₁

C_3v

179

H₃S⁺

Sulfonium cation

¹A₁

C_3v

180

Fluorine atom

²P

K_h

181

F^-

Fluorine atom anion

¹S

K_h

182

F⁺

Fluorine atom cation

³S

K_h

183

F⁺

Fluorine atom cation

¹D

K_h

184

Chlorine atom

²P

K_h

185

Cl^-

Chlorine atom anion

¹S

K_h

186

Cl⁺

Chlorine atom cation

³P

K_h

187

Cl⁺

Chlorine atom cation

¹D

K_h

188

Hydrofluoric acid-d

¹Σ

C_∞v

189

Hydrogen fluoride

¹Σ

C_∞v

190

HF^-

hydrogen fluoride anion

²Σ

C_∞v

191

HF⁺

hydrogen fluoride cation

²Π

C_∞v

192

DCl

Hydrochloric acid-d

¹Σ

C_∞v

193

HCl

Hydrogen chloride

¹Σ

C_∞v

194

HCl^-

hydrogen chloride anion

²Σ

C_∞v

195

HCl⁺

hydrogen chloride cation

²Π

C_∞v

196

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

197

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

198

HeLi⁺

Helium Lithium cation

199

Li₂

Lithium diatomic

¹Σ_g

D_∞v

200

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

201

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

202

NaLi

lithium sodium

¹Σ

C_∞v

203

NaLi^-

lithium sodium anion

²Σ

C_∞v

204

NaLi⁺

lithium sodium cation

²Σ

C_∞v

205

Na₂

Sodium diatomic

¹Σ_g

D_∞h

206

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

207

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

208

LiBe

Lithium Beryllium

²Σ

C_∞v

209

LiMg

Lithium magnesium

²Σ

C_∞v

210

NaBe

Sodium Beryllium

²Σ

C_∞v

211

NaMg

Sodium Magnesium

²Σ

C_∞v

212

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

213

Be₂

Beryllium diatomic

³Π_g

D_∞h

214

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

215

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

216

BeMg

Beryllium Magnesium

¹Σ

C_∞v

217

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

218

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

219

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

220

LiB

Lithium boride

³Π

C_∞v

221

LiAl

Lithium Aluminum

222

NaAl

Sodium aluminum

¹Σ

C_∞v

223

BeB

Beryllium monoboride

²Π

C_∞v

224

B₂

Boron diatomic

³Σ_g

D_∞h

225

B₂

Boron diatomic

¹Σ_g

D_∞h

226

B₂

Boron diatomic

⁵Σ_u

D_∞h

227

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

228

B₂⁺

Boron diatomic cation

²Π

D_∞h

229

BAl

Boron Aluminum

³Σ

C_∞v

230

Al₂

Aluminum diatomic

³Σ_g

D_∞h

231

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

232

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

233

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

234

HBBH

Diborane(2)

³Σ_G

D_∞h

235

LiBH₄

Lithium borohydride

¹A₁

C_3v

236

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

237

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

238

B₂H₆

Diborane

¹A_g

D_2h

239

B₂H₆⁺

Diborane cation

240

LiC

Lithium Carbide

⁴Σ

C_∞v

241

BeC

Beryllium Carbide

³Σ^-

C_∞v

242

BeC

Beryllium Carbide

243

boron monocarbide

⁴Σ^-

C_∞v

244

boron monocarbide

²Π

C_∞v

245

BC^-

boron monocarbide anion

³Π_u

C_∞v

246

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

247

BC⁺

boron monocarbide cation

³Σ

C_∞v

248

BC⁺

boron monocarbide cation

¹Σ

C_∞v

249

AlC

Aluminum carbide

⁴Σ

C_∞v

250

BSi

Boron silicide

⁴Σ

C_∞v

251

BSi

Boron silicide

²Σ

C_∞v

252

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

253

C₂

Carbon diatomic

³Π_u

D_∞h

254

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

255

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

256

C₂⁺

carbon diatomic cation

²Π

D_∞h

257

SiC

silicon monocarbide

³Σ

C_∞v

258

SiC

silicon monocarbide

¹Σ

C_∞v

259

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

260

SiC⁺

silicon monocarbide cation

²Π

C_∞v

261

Si₂

Silicon diatomic

³Σ_g

D_∞h

262

Si₂

Silicon diatomic

¹Σ_g

D_∞h

263

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

264

Si₂⁺

silcon diatomic cation

²Π

D_∞h

265

C₂H

Ethynyl radical

²Σ

C_∞v

266

C₂H^-

Ethynyl anion

¹Σ

C_∞v

267

C₂H⁺

Ethynyl cation

³Π

C_∞v

268

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

269

C₂H₂

Acetylene

¹Σ_g

D_∞h

270

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

271

C₂H₂⁺

acetylene cation

272

CCH₂

vinylidene

¹A₁

C_2v

273

CCH₂

vinylidene

³B₂

C_2v

274

H₂CC^-

vinylidene anion

275

HCCH^-

acetylene anion

276

HCCH^-

acetylene anion

277

Si₂H₂

disilyne

278

Si₂H₂

disilyne

279

Si₂H₂

disilyne

280

Si₂H₂

disilyne

281

CH₃Li

methyl lithium

¹A₁

C_3v

282

CH₂BH

methyleneborane

¹A₁

C_2v

283

C₂H₃

vinyl

²A^'

C_s

284

C₂H₃^-

vinyl anion

¹A^'

C_s

285

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

286

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

287

C₂H₄

Ethylene

¹A_g

D_2h

288

C₂H₄^-

Ethylene anion

²B_2g

D_2h

289

C₂H₄^-

Ethylene anion

²A_g

C_2h

290

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

291

C₂H₄⁺

Ethylene cation

²B₃

D₂

292

CH₃CH

methylmethylene

³A^"

C_s

293

CH₂SiH₂

silaethylene

¹A₁

C_2v

294

Si₂H₄

Disilene

295

Si₂H₄

Disilene

296

Si₂H₄

Disilene

297

CH₃BH₂

methylborane

¹A^'

C_s

298

C₂H₅

Ethyl radical

²A^'

C_s

299

C₂H₅^-

Ethyl anion

¹A^'

C_s

300

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

301

C₂H₆

Ethane

¹A_1g

D_3d

302

C₂H₆

Ethane

¹A₁^'

D_3h

303

C₂H₆⁺

ethane cation

²B_g

C_2h

304

C₂H₆⁺

ethane cation

²A_g

C_i

305

CH₃SiH₃

methyl silane

¹A₁

C₃

306

Si₂H₆

disilane

¹E_u

D_3d

307

C₂H₇⁺

Ethane, protonated

¹A

C₂

308

LiN

Lithium Nitride

³Σ

C_∞v

309

LiN

Lithium Nitride

¹Σ

C_∞v

310

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

311

LiP

Lithium monophosphide

312

LiP

Lithium monophosphide

313

BeN

Beryllium mononitride

⁴Σ

C_∞v

314

BeN

Beryllium mononitride

²Π

C_∞v

315

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

316

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

317

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

318

MgN

Magnesium Nitride

319

MgN

Magnesium Nitride

320

BN^-

boron nitride anion

²Σ

C_∞v

321

AlN^-

aluminum mononitride anion

²Σ

C_∞v

322

AlN⁺

aluminum mononitride cation

²Π

C_∞v

323

Boron monophosphide

³Π

C_∞v

324

Boron monophosphide

¹Σ

C_∞v

325

AlP

Aluminum monophosphide

³Σ

C_∞v

326

AlP

Aluminum monophosphide

³Π

C_∞v

327

AlP

Aluminum monophosphide

¹Σ

C_∞v

328

boron nitride

³Π

C_∞v

329

boron nitride

¹Σ

C_∞v

330

BN⁺

boron nitride cation

²Π

C_∞v

331

AlN

Aluminum nitride

³Π_i

C_∞v

332

AlN

Aluminum nitride

¹Σ

C_∞v

333

Cyano radical

²Σ

C_∞v

334

CN^-

cyanide anion

¹Σ

C_∞v

335

CN⁺

Cyano cation

¹Σ

C_∞v

336

Carbon monophosphide

²Σ

C_∞v

337

CP^-

carbon monophosphide anion

¹Σ

C_∞v

338

CP⁺

carbon monophosphide cation

³Σ

C_∞v

339

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

340

SiN^-

silicon mononitride anion

¹Σ

C_∞v

341

SiN⁺

silicon mononitride cation

³Π

C_∞v

342

SiP

Silicon monophosphide

²Π

C_∞v

343

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

344

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

345

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

346

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

347

N₂

Nitrogen diatomic

348

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

349

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

350

Phosphorus mononitride

¹Σ

C_∞v

351

PN^-

phosphorus nitride anion

²Π

C_∞v

352

PN⁺

phosphorus nitride cation

²Π

C_∞v

353

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

354

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

355

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

356

HNB

hydrogen nitrogen boron

²Σ

C_∞v

357

HNC

hydrogen isocyanide

¹Σ

C_∞v

358

HCN

Hydrogen cyanide

¹Σ

C_∞v

359

HCN^-

Hydrogen cyanide anion

²A^'

C_s

360

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

361

HNC⁺

hydrogen isocyanide cation

362

HCP

Phosphaethyne

¹Σ

C_∞v

363

HCP⁺

Phosphaethyne cation

364

NNH

Dinitrogen monohydride

²A^'

C_s

365

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

366

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

367

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

368

LiNH₂

lithium amide

369

HBNH

Boranimine

¹Σ

C_∞v

370

CNH₂

Aminomethylidyne radical

²B₂

C_2v

371

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

372

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

373

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

374

HCNH

methyleneazane

²A^'

CS cis

375

HCNH

methyleneazane

²A^'

CS trans

376

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

377

H₂NN

Isodiazene

378

N₂H₂

(E)-diazene

¹A_g

C_2h

379

N₂H₂

(Z)-Diazene

¹A₁

C_2v

380

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

381

CH₂NH

Methanimine

¹A^'

C_s

382

CH₂NH⁺

Methanimine cation

383

CHNH₂

aminomethylene

384

CHNH₂⁺

Aminocarbene cation

385

CH₂PH

Phosphaethene

¹A^'

C_s

386

BH₂NH₂

Boranamine

387

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

388

N₂H₄

Hydrazine

¹A

C₂

389

N₂H₄⁺

hydrazine cation

²A_G

C_2h

390

P₂H₄

Diphosphine

¹A

C₂

391

CH₃NH₂

methyl amine

¹A^'

C_s

392

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

393

CH₃PH₂

Methyl phosphine

¹A^'

C_s

394

SiH₃NH₂

Silane, amino

395

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

396

BH₃PH₃

borane phosphine

397

BH₃NH₃

borane ammonia

¹A₁

C_3v

398

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

399

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

400

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

401

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

402

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

403

N₂H₇⁺

ammonia ammonium dimer

404

LiO

lithium oxide

²Σ

C_∞v

405

LiO^-

lithium oxide anion

¹Σ

C_∞v

406

LiO^-

lithium oxide anion

³Σ

C_∞v

407

LiO⁺

lithium oxide cation

³Σ

C_∞v

408

LiO⁺

lithium oxide cation

¹Σ

C_∞v

409

LiS

Lithium monosulfide

²Π

C_∞v

410

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

411

NaO

sodium monoxide

²Σ

C_∞v

412

NaO^-

sodium oxide anion

¹Σ

C_∞v

413

NaO⁺

sodium oxide cation

³Σ

C_∞v

414

NaS

Sodium sulfide

²Π

C_∞v

415

BeO

beryllium oxide

¹Σ

C_∞v

416

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

417

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

418

BeS

beryllium sulfide

¹Σ

C_∞v

419

MgO

magnesium oxide

¹Σ⁺

C_∞v

420

MgO^-

magnesium oxide anion

²Σ

C_∞v

421

MgO⁺

magnesium oxide cation

²Π

C_∞v

422

MgS

magnesium sulfide

¹Σ

C_∞v

423

MgS^-

magnesium sulfide anion

²Σ

C_∞v

424

MgS⁺

magnesium sulfide cation

²Π

C_∞v

425

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

426

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

427

boron monoxide

²Σ

C_∞v

428

BO^-

boron monoxide anion

¹Σ

C_∞v

429

AlO

Aluminum monoxide

²Σ

C_∞v

430

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

431

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

432

boron sulfide

²Σ

C_∞v

433

BS^-

boron monosulfide anion

¹Σ

C_∞v

434

BS⁺

boron monosulfide cation

¹Σ

C_∞v

435

AlS

Aluminum sulfide

²Σ

C_∞v

436

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

437

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

438

BO⁺

boron monoxide cation

¹Σ

C_∞v

439

Carbon monoxide

¹Σ

C_∞v

440

Carbon monoxide

³Π

C_∞v

441

CO^-

carbon monoxide anion

²Π

C_∞v

442

CO⁺

carbon monoxide cation

²Σ

C_∞v

443

carbon monosulfide

¹Σ

C_∞v

444

CS^-

carbon monosulfide anion

²Π

C_∞v

445

CS⁺

carbon monosulfide cation

²Σ

C_∞v

446

SiO

Silicon monoxide

¹Σ

C_∞v

447

SiO^-

silicon monoxide anion

²Π

C_∞v

448

SiO⁺

silicon monoxide cation

²Σ

C_∞v

449

SiS

silicon monosulfide

¹Σ

C_∞v

450

SiS^-

silicon monosulfide anion

²Π

C_∞v

451

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

452

Nitric oxide

²Π

C_∞v

453

NO^-

nitric oxide anion

³Σ

C_∞v

454

NO^-

nitric oxide anion

¹Δ

C_∞v

455

NO⁺

nitric oxide cation

¹Σ

C_∞v

456

Mononitrogen monosulfide

²Π

C_∞v

457

NS^-

nitrogen sulfide anion

³Σ

C_∞v

458

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

459

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

460

Phosphorus monoxide

²Π

C_∞v

461

PO^-

phosphorus monoxide anion

³Σ

C_∞v

462

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

463

phosphorus sulfide

²Σ

C_∞v

464

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

465

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

466

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

467

O₂

Oxygen diatomic

³Σ_g

D_∞h

468

O₂

Oxygen diatomic

¹Δ_g

D_∞h

469

O₂^-

oxygen diatomic anion

²Π

D_∞h

470

O₂^--

dioxygen dianion

471

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

472

Sulfur monoxide

³Σ

C_∞v

473

Sulfur monoxide

¹Σ

C_∞v

474

SO^-

sulfur monoxide anion

²Π

C_∞v

475

SO⁺

sulfur monoxide cation

²Π

C_∞v

476

S₂

Sulfur diatomic

³Σ_g

D_∞h

477

S₂

Sulfur diatomic

¹Σ

D_∞h

478

S₂^-

sulfur diatomic anion

²Π

D_∞h

479

S₂⁺

sulfur diatomic cation

²Π

D_∞h

480

LiOH

lithium hydroxide

¹Σ

C_∞v

481

NaOH

sodium hydroxide

¹Σ

C_∞v

482

BeOH

beryllium monohydroxide

²A^'

C_s

483

BeOH

beryllium monohydroxide

²Σ

C_∞v

484

MgOH

magnesium hydroxide

²A^'

C_s

485

HBO

Boron hydride oxide

¹Σ

C_∞v

486

HBS

hydrogen boron sulfide

¹Σ

C_∞v

487

COH

Hydroxymethylidyne

488

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

489

HCO

Formyl radical

²A^'

C_s

490

HCO^-

formyl anion

¹A^'

C_s

491

HCO⁺

Formyl cation

¹Σ

C_∞v

492

HCS

Thioformyl radical

²A^'

C_s

493

HCS^-

Thioformyl anion

¹A^'

C_s

494

HCS⁺

Thioformyl cation

¹Σ

C_∞v

495

HNO

Nitrosyl hydride

¹A^'

C_s

496

HNO^-

Nitrosyl hydride anion

²A^"

C_s

497

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

498

NOH

Hydroxyimidogen

³A^"

C_s

499

NOH⁺

O-protonated nitric oxide

²A^'

C_s

500

HNS

Sulfur imide

¹A^'

C_s

501

HNS^-

Sulfur imide anion

²A

C_s

502

HO₂

Hydroperoxy radical

²A^"

C_s

503

HO₂^-

Hydroperoxy anion

¹A^'

C_s

504

HO₂⁺

Hydroperoxy cation

³A^"

C_s

505

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

506

HSO⁺

Sulfur Monoxide, S-protonated

507

SOH

Sulfur Hydroxide

508

SOH⁺

Sulfur Monoxide, protonated

509

HS₂

Thiosulfeno radical

²A^"

C_s

510

H₂CO

Formaldehyde

¹A₁

C_2v

511

H₂CO^-

formaldehyde anion

²A^'

C_s

512

H₂CO^-

formaldehyde anion

513

H₂CO⁺

formaldehyde cation

²B₂

C_2v

514

HOCH

hydroxycarbene

¹A^'

CS trans

515

HOCH

hydroxycarbene

¹A^'

CS cis

516

H₂CS

Thioformaldehyde

¹A₁

C_2v

517

H₂CS^-

thioformaldehyde anion

518

H₂CS^-

thioformaldehyde anion

519

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

520

H₂NO

nitroxide

²B₁

C_2v

521

H₂NO

nitroxide

²A^'

C_s

522

H₂O₂

Hydrogen peroxide

¹A

C₂

523

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

524

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

525

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

526

H₂OO

water oxide

527

HOSH

hydrogen thioperoxide

528

H₂S₂

Disulfane

¹A

C₂

529

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

530

CH₂OH

Hydroxymethyl radical

²A

C₁

531

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

532

CH₃O

Methoxy radical

²A^'

C₁

533

CH₃O^-

methoxy anion

¹A₁

C_3v

534

CH₃O⁺

Methoxy cation

³A₁

C_3v

535

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

536

NH₂OH

hydroxylamine

¹A^'

C_s

537

NH₂OH⁺

Hydroxylamine cation

538

NH₃O

Ammonia Oxide

¹A₁

C_3v

539

H₂POH

Phosphinous acid

¹A₁^'

CS trans

540

H₂POH

Phosphinous acid

¹A₁^'

CS cis

541

H₃PO

Phosphine oxide

¹A₁

C_3v

542

NH₂SH

Thiohydroxylamine

543

NH₂SH

Thiohydroxylamine

544

NH₃S

sulfidoazane

545

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

546

CH₃OH

Methyl alcohol

¹A^'

C_s

547

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

548

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

549

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

550

CH₃OH⁺

Methyl alcohol cation

²A

C₁

551

CH₃SH

Methanethiol

¹A^'

C_s

552

CH₃SH⁺

Methanethiol cation

²A^"

C_s

553

SiH₃OH

silanol

554

NH₂OH₂⁺

protonated hydroxylamine

555

NH₃OH⁺

N-protonated hydroxylamine

556

H₂OH₂O

water dimer

¹A^'

C_s

557

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

558

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

559

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

560

LiF

lithium fluoride

¹Σ

C_∞v

561

LiCl

lithium chloride

¹Σ

C_∞v

562

LiCl^-

lithium chloride anion

²Σ

C_∞v

563

LiCl⁺

lithium chloride cation

²Π

C_∞v

564

NaF

sodium fluoride

¹Σ

C_∞v

565

NaF^-

sodium fluoride anion

²Σ

C_∞v

566

NaF⁺

sodium fluoride cation

²Σ

C_∞v

567

NaCl

Sodium Chloride

¹Σ

C_∞v

568

NaCl^-

sodium chloride anion

²Σ

C_∞v

569

NaCl⁺

sodium chloride cation

²Π

C_∞v

570

LiF^-

lithium fluoride anion

²Σ

C_∞v

571

LiF⁺

lithium fluoride cation

²Π

C_∞v

572

BeF

Beryllium monofluoride

²Σ

C_∞v

573

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

574

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

575

BeCl

beryllium monochloride

²Σ

C_∞v

576

MgF

Magnesium monofluoride

²Σ

C_∞v

577

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

578

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

579

MgCl

magnesium monochloride

²Σ

C_∞v

580

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

581

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

582

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

583

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

584

Boron monofluoride

¹Σ

C_∞v

585

BF^-

Boron monofluoride anion

²Π

C_∞v

586

BF⁺

Boron monofluoride cation

²Σ

C_∞v

587

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

588

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

589

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

590

BCl

boron monochloride

¹Σ

C_∞v

591

BCl^-

boron monochloride anion

²Π

C_∞v

592

BCl⁺

boron monochloride cation

²Σ

C_∞v

593

AlCl

Aluminum monochloride

¹Σ

C_∞v

594

AlCl^-

aluminum monochloride anion

²Π

C_∞v

595

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

596

Fluoromethylidyne

²Π

C_∞v

597

CF^-

carbon monofluoride anion

³Σ

C_∞v

598

CF^-

carbon monofluoride anion

¹Σ

C_∞v

599

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

600

CCl

carbon monochloride

²Π

C_∞v

601

CCl^-

carbon monochloride anion

³Σ

C_∞v

602

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

603

SiF

silicon monofluoride

²Π

C_∞v

604

SiF^-

silicon monofluoride anion

³Σ

C_∞v

605

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

606

SiCl

Clorosilylidyne

²Π

C_∞v

607

SiCl^-

silicon monochloride anion

³Σ

C_∞v

608

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

609

nitrogen fluoride

³Σ

C_∞v

610

nitrogen fluoride

¹Σ

C_∞v

611

NF^-

nitrogen monofluorine anion

²Π

C_∞v

612

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

613

NCl

nitrogen monochloride

³Σ

C_∞v

614

NCl

nitrogen monochloride

¹Σ

C_∞v

615

NCl^-

nitrogen monochloride anion

²Π

C_∞v

616

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

617

phosphorus monofluoride

³Σ

C_∞v

618

phosphorus monofluoride

¹Δ

C_∞v

619

PF^-

phosphorus monofluoride anion

²Π

C_∞v

620

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

621

PCl

phosphorus chloride

³Σ

C_∞v

622

PCl

phosphorus chloride

¹Σ

C_∞v

623

PCl^-

phosphorus monochloride anion

²Π

C_∞v

624

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

625

Oxygen monofluoride

²Π

C_∞v

626

FO^-

flourine oxide anion

¹Σ

C_∞v

627

FO⁺

fluorine monoxide cation

³Σ

C_∞v

628

ClO

Monochlorine monoxide

²Π

C_∞v

629

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

630

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

631

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

632

Monosulfur monofluoride

²Π

C_∞v

633

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

634

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

635

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

636

SCl

sulfur monochloride

²Π

C_∞v

637

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

638

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

639

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

640

F₂

Fluorine diatomic

¹Σ_g

D_∞h

641

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

642

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

643

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

644

ClF⁺

clorine monofluoride cation

²Π

C_∞v

645

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

646

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

647

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

648

HCF

Fluoromethylene

¹A^'

C_s

649

HCF

Fluoromethylene

³A^"

C_s

650

HCCl

Chloromethylene

¹A^'

C_s

651

HCCl

Chloromethylene

³A^"

C_s

652

HSiF

fluorosilylene

653

HSiCl

Chlorosilylene

654

HOF

Hypofluorous acid

¹A^'

C_s

655

DOCl

Hypochlorous acid-d

¹A^'

C_s

656

HOCl

hypochlorous acid

¹A^'

C_s

657

HOCl⁺

hypochlorous acid cation

658

F₂H⁺

Fluorine, protonated

¹A^'

C_s

659

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

660

ClFH⁺

Chlorine fluoride, F-protonated

661

FClH⁺

Chlorine fluoride, Cl-protonated

662

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

663

CH₂F

fluoromethyl radical

²A

C_s

664

CH₂F⁺

fluoromethyl cation

665

CH₂Cl⁺

chloromethyl cation

666

CH₂Cl

chloromethyl radical

²A^'

C_s

667

CH₂Cl

chloromethyl radical

²B₁

C_2v

668

NH₂F

monofluoroamine

¹A^'

C_s

669

NH₂Cl

chloramine

¹A^'

C_s

670

CH₃F⁺

methyl fluoride cation

671

CD₃F

methylfluoride-d3

¹A₁

C_3v

672

CH₃F

Methyl fluoride

¹A₁

C_3v

673

CD₃Cl

methyl chloride d3

¹A₁

C_3v

674

CH₃Cl

Methyl chloride

¹A₁

C_3v

675

CH₃Cl⁺

Methyl chloride cation

676

SiH₃F

monofluorosilane

¹A₁

C_3v

677

SiH₃Cl

chlorosilane

¹A₁

C₁

678

GeH₃Cl

monochlorogermane

679

NH₃Cl⁺

protonated monochloroammonia

680

CH₃ClH⁺

methyl chloride, protonated

681

NH₄Cl

Ammonium chloride

682

Li₃

Lithium trimer

²B₂

C_2v

683

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

684

C₃

carbon trimer

¹Σ_g

D_∞h

685

C₃

carbon trimer

¹A₁

C_2v

686

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

687

SiC₂

Silicon dicarbide

688

C₃H₃

cyclopropenyl radical

²A^'

C_s

689

C₃H₃

Propargyl radical

²B₁

C_s

690

C₃H₃^-

Propargyl anion

¹A^'

C_s

691

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

692

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

693

C₃H₄

cyclopropene

¹A₁

C_2v

694

CH₂CCH₂

allene

¹A₁

D_2d

695

CH₃CCH

propyne

¹A^'

C_3v

696

C₃H₅

Allyl radical

²A₂

C_2v

697

C₃H₅⁺

Allyl cation

¹A₁

C_2v

698

CH₃CHCH

1-propenyl radical

²A^'

C_s

699

C₃H₆

Cyclopropane

¹A₁^'

D_3h

700

CH₂CHCH₃

Propene

¹A^'

C_s

701

C₃H₇

n-Propyl radical

²A^"

C₁

702

C₃H₇⁺

cyclopropane, protonated

703

CH₃CHCH₃

Isopropyl radical

²A

C₂

704

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

705

C₃H₈

Propane

¹A₁

C_2v

706

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

707

Si₃H₈

trisilane

708

LiCN

lithium cyanide

¹Σ

C*V LiCN

709

LiCN

lithium cyanide

¹A^'

C_s

710

LiCN

lithium cyanide

¹Σ

C*V LiNC

711

NaCN

Sodium Cyanide

¹Σ

C_∞v

712

NaCN

Sodium Cyanide

¹A

C_s

713

NaCN

Sodium Cyanide

¹Σ

C_∞v

714

AlCN

Aluminum monocyanide

715

AlNC

Aluminum isocyanide

716

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

717

CNN

Diazocarbene

718

NCN

Cyanoimidogen

³Σ_g

D_∞h

719

NCN

Cyanoimidogen

¹Σ_g

D_∞h

720

N₃

azide radical

²Π_g

D_∞h

721

N₃^-

azide anion

¹Σ_G

D_∞h

722

N₃⁺

azide cation

³Σ_g

D_∞h

723

N₃⁺

azide cation

³Σ

C_∞v

724

HCCN

cyanomethylene

³A^"

C_s

725

HCCN

cyanomethylene

³Σ

C_∞v

726

HCCN

cyanomethylene

727

HN₃

hydrogen azide

¹A^'

C_s

728

HN₃⁺

Hydrazoic acid cation

729

HNCNH

diiminomethane

¹A

C₂

730

CH₂N₂

diazirine

¹A₁

C_2v

731

CH₂NN

diazomethane

¹A₁

C_2v

732

NH₂CN

cyanamide

¹A^'

C_s

733

NH₂CN

cyanamide

¹A₁

C_2v

734

HNNNH⁺

1,2-Triazadienium

735

NH₂NN⁺

hydrazoic acid, protonated

736

CH₃CN

Acetonitrile

¹A₁

C_3v

737

CH₃CN^-

acetonitrile anion

²E

C_3v

738

CH₃CN^-

acetonitrile anion

²A^'

C_s

739

CH₃CN⁺

Acetonitrile cation

²E

C_3v

740

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

741

CH₃NC

methyl isocyanide

¹A₁

C_3v

742

CHNCH₂

2H-Azirine

743

CHNHCH

1H-Azirine

744

H₂CCNH

Ethenimine

745

H₂CNCH

methyleneaminomethylene

746

HCCNH₂

Ethynamine

747

HCNCH₂⁺

2H-Azirine cation

748

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

749

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

750

NH₂CNH⁺

cyanamide, cn protonated

751

NH₃CN⁺

cyanamide, amine protonated

752

CH₂CHNH

vinylazine

²A^"

CS cis

753

CH₂CHNH

vinylazine

²A^"

CS trans

754

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

755

NHCHNH₂

aminomethanimine

¹A

C₁

756

C₂H₅N

Aziridine

¹A^'

C₁

757

CH₂CHNH₂

aminoethene

¹A

C₁

758

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

759

CH₃CHNH

ethanimine

¹A^'

CS NH up

760

CH₃CHNH

ethanimine

¹A^'

CS NH down

761

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

762

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

763

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

764

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

765

CH₃CH₂NH₂

Ethylamine

766

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

767

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

768

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

769

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

770

Li₂O

dilithium oxide

¹Σ_g

D_∞h

771

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

772

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

773

Li₂S

dilithium sulfide

¹A₁

C_2v

774

Na₂O

disodium monoxide

¹Σ_g

Linear

775

Na₂O

disodium monoxide

¹A₁

C_2v

776

Na₂S

Sodium sulfide

777

Na₂S

Sodium sulfide

778

LiO₂

Lithium dioxide

779

NaO₂

Sodium superoxide

780

CCO

Dicarbon monoxide

³Σ

C_∞v

781

CCO

Dicarbon monoxide

¹Π

C_∞v

782

CNO^-

fulminate

¹Σ

C_∞v

783

NCO

isocyanato radical

²Π

C_∞v

784

NCO^-

cyanate

¹Σ

C_∞v

785

SCN

thiocyanato radical

²Π

C_∞v

786

SCN^-

thiocyanide anion

¹Σ

C_∞v

787

BO₂

Boron dioxide

²A^'

D_∞h

788

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

789

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

790

N₂O

Nitrous oxide

¹Σ

C_∞v

791

N₂O^-

Nitrous oxide anion

²A^'

C_s

792

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

793

NNS

Nitrogen sulfide

¹Σ

C_∞v

794

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

795

CO₂

Carbon dioxide

¹Σ_g

D_∞h

796

CO₂^-

Carbon dioxide anion

²A₁

C_2v

797

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

798

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

799

OCS

Carbonyl sulfide

¹Σ

C_∞v

800

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

801

SiO₂

silicon dioxide

¹Σ_g

D_∞h

802

CS₂

Carbon disulfide

¹Σ_g

D_∞h

803

CS₂^-

Carbon disulfide anion

²A₁

C_2v

804

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

805

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

806

NO₂

Nitrogen dioxide

²A₁

C_2v

807

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

808

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

809

NSO

sulfinyl amidogen

810

PO₂

Phosphorus dioxide

²A₁

C_2v

811

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

812

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

813

SNO

Nitrogen oxide sulfide

814

O₃

Ozone

¹A₁

C_s

815

O₃^-

Ozone anion

²B₁

C_2v

816

O₃⁺

Ozone cation

²A₁

C_2v

817

SO₂

Sulfur dioxide

¹A₁

C_2v

818

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

819

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

820

SSO

Disulfur monoxide

¹A^'

C_s

821

S₃

Sulfur trimer

¹A₁

C_2v

822

S₃

Sulfur trimer

823

S₃^-

Sulfur trimer anion

²B₁

C_2v

824

S₃⁺

Sulfur trimer cation

²B₂

C_2v

825

HCCO

ketenyl radical

²Π

C_∞v

826

HCCO

ketenyl radical

²A^"

C_s

827

HCNO

fulminic acid

¹Σ

C_∞v

828

HCNO

fulminic acid

¹A^'

C_s

829

HNCO

Isocyanic acid

¹A^'

C_s

830

HOCN

cyanic acid

¹A^'

C_s

831

HNCS

Isothiocyanic acid

832

HNCS

Isothiocyanic acid

833

HSCN

thiocyanic acid

¹A^'

C_s

834

HCO₂^-

formate anion

¹A₁

C_2v

835

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

836

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

837

HCOO

formate neutral radical

²A^'

C_s

838

HOCO

Hydrocarboxyl radical

¹A^'

cis

839

HOCO

Hydrocarboxyl radical

¹A^'

trans

840

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

841

HNO₂

Nitrous acid

¹A^'

C_s

842

HNO₂⁺

nitrous acid cation

²A^'

C_s

843

O₃H⁺

protonated ozone

¹A^'

C_s

844

O₃H⁺

protonated ozone

845

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

846

C₂H₂O

Oxirene

¹A₁

C_2v

847

CH₂CO

Ketene

¹A₁

C_2v

848

CH₂CO⁺

Ketene cation

²B₁

C_2v

849

HCCOH

ethynol

¹A^'

C_s

850

CH₂CS

Thioketene

851

Be(OH)₂

Beryllium hydroxide

852

Be(OH)₂

Beryllium hydroxide

853

Be(OH)₂

Beryllium hydroxide

854

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

855

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

856

NH₂NO

Nitrosamide

¹A

C₁

857

CH₂O₂

Dioxirane

¹A₁

C_2v

858

H₂COO

Dioxymethyl radical

²A^'

C_s

859

H₂COO⁺

dioxymethyl cation

²A^'

C_s

860

HCOOH

Formic acid

¹A^'

C_s

861

HCOOH

Formic acid

862

H₂O₃

Hydrogen trioxide

¹A

C₂

863

HSSSH

trisulfane

¹A

C₂

864

HSSSH

trisulfane

¹A^'

C_s

865

NaOCH₃

Sodium methoxide

¹A₁

C_3v

866

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

867

BH₃CO

Borane carbonyl

¹A₁

C_3v

868

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

869

CH₂CHO

Vinyloxy radical

²A^"

C_s

870

CH₂COH⁺

ketene, protonated

871

CH₃CO

Acetyl radical

²A^'

C_s

872

CH₃CO⁺

acetyl cation

¹A₁

C_3v

873

CH₂NOH

formaldoxime

¹A^'

C_s

874

CH₃NO

nitrosomethane

¹A^'

C_s

875

CHONH₂

formamide

¹A^'

Planar

876

CHONH₂

formamide

¹A

Non-Planar

877

CNOH₃

1,2-oxaziridine

¹A

C₁

878

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

879

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

880

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

881

CHSNH₂

thioformamide

882

NHCHSH

Methanimidothioic acid

883

CH₂OOH

CH2OOH radical

²A

C₁

884

CH₃OO

methylperoxy radical

²A^"

C_s

885

CH₃OO^-

methylperoxy anion

¹A^'

C_s

886

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

887

C₂H₄O

Ethylene oxide

¹A₁

C_2v

888

C₂H₄O⁺

ethylene oxide cation

889

CH₂CHOH

ethenol

¹A^'

C_s

890

CH₃CHO

Acetaldehyde

¹A^'

C_s

891

CH₃CHO⁺

acetaldehyde cation

892

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

893

C₂H₄S

Thiirane

¹A₁

C_2v

894

CH₂CHSH

Ethenethiol

895

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

896

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

897

NH₂CHOH⁺

Formamide, O-protonated

898

CH₂(OH)₂

methanediol

¹A

C₂

899

CH₃OOH

Methyl peroxide

¹A

C₁

900

CH₃SSH

Hydrogen methyl disulfide

901

HSCH₂SH

Methanedithiol

902

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

903

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

904

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

905

CH₃CH₂O

Ethoxy radical

²A^'

C_s

906

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

907

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

908

CH₃OCH₂

methoxymethyl radical

²A

C₁

909

NH₂CH₂OH

aminomethanol

910

CH₃CH₂OH

Ethanol

¹A^'

C_s

911

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

912

CH₃CH₂SH

ethanethiol

¹A^'

C_s

913

CH₃CH₂SH

ethanethiol

¹A

C₁

914

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

915

CH₃SCH₃⁺

dimethyl sulfide cation

916

CNF

iso cyanogen fluoride

¹Σ

C_∞v

917

FCN

Cyanogen fluoride

¹Σ

C_∞v

918

ClCN

chlorocyanogen

¹Σ

C_∞v

919

FBO

Boron monofluoride monoxide

920

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

921

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

922

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

923

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

924

FCO

Carbonyl fluoride

²A^'

C_s

925

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

926

ClCO

carbonyl monochloride

²A^'

C_s

927

BF₂

Boron difluoride radical

²A₁

C_2v

928

FNO

Nitrosyl fluoride

¹A^'

C_s

929

ClNO

Nitrosyl chloride

¹A^'

C_s

930

FNS

Thionitrosyl fluoride

¹A^'

C_s

931

FSN

Thiazyl fluoride

¹A^'

C_s

932

OPCl

Phosphorus oxychloride

933

CF₂

Difluoromethylene

¹A₁

D_∞h

934

CF₂

Difluoromethylene

³B₁

C_2v

935

CF₂^-

Difluoromethylene anion

²B₁

C_2v

936

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

937

CFCl

chlorofluoromethylene

¹A^'

C_s

938

SiF₂

Silicon difluoride

¹A₁

C_2v

939

SiF₂

Silicon difluoride

³B₁

C_2v

940

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

941

CCl₂

dichloromethylene

¹A₁

C_2v

942

CCl₂^-

dichloromethylene anion

²B₁

C_2v

943

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

944

SiCl₂

Dichlorosilylene

¹A₁

C_2v

945

FOO⁺

Fluorine dioxide cation

946

ClOO

chloroperoxy radical

²A^"

C_s

947

ClOO⁺

chloroperoxy cation

¹A^'

C_s

948

OClO

Chlorine dioxide

²B₁

D_∞h

949

OClO^-

Chlorine dioxide anion

¹A^'

C_s

950

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

951

ClSO

Sulfur chloride oxide

²A^"

C_s

952

ClS₂

Sulfur chloride

²A^"

C_s

953

NF₂

Difluoroamino radical

²B₁

C_2v

954

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

955

PF₂

Phosphorus difluoride

956

PF₂⁺

Phosphorus difluoride cation

957

FClO

chlorosyl fluoride

¹A^'

C_s

958

F₂O

Difluorine monoxide

¹A₁

C_2v

959

ClOF

Chlorine hypofluorite

¹A^'

C_s

960

SF₂

sulfur difluoride

¹A₁

C_2v

961

SF₂^-

sulfur difluoride anion

²A^'

C_s

962

SF₂^-

sulfur difluoride anion

²Π

D_∞h

963

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

964

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

965

SCl₂

Sulfur dichloride

¹A₁

C_2v

966

F₃^-

trifluoride anion

¹Σ_g

D_∞h

967

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

968

SFCl

Sulfur chloride fluoride

969

HCCF

Fluoroacetylene

¹Σ

C_∞v

970

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

971

HCCCl

Chloroacetylene

¹Σ

C_∞v

972

HFCO

formyl fluoride

¹A^'

C_s

973

HFCO⁺

formyl fluoride cation

²A^'

C_s

974

COHCl

Formyl chloride

¹A^'

C_s

975

BHF₂

Difluoroborane

¹A₁

C_2v

976

BHCl₂

Borane, dichloro-

¹A₁

C_2v

977

CHCl₂

dichloromethyl radical

²B₁

C_2v

978

CHCl₂

dichloromethyl radical

²A^'

C_s

979

CHF₂

difluoromethyl radical

²A

C_s

980

CHF₂⁺

difluoromethyl cation

981

CHFCl

Chlorofluoromethyl radical

982

CHFCl⁺

Chlorofluoromethyl cation

983

CHCl₂⁺

dichloromethyl cation

984

HOClO

Chlorous acid

¹A

C₁

985

NHF₂

difluoramine

986

NHCl₂

dichloroamine

987

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

988

CH₂FCl

fluorochloromethane

¹A^'

C_s

989

SiH₂F₂

difluorosilane

990

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

991

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

992

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

993

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

994

CH₂FOH

fluoromethanol

995

CH₃OCl

methyl hypochlorite

¹A^'

C_s

996

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

997

CHClCH₃

1-chloroethyl radical

²A

C₁

998

C₂H₅F

fluoroethane

¹A^'

C_s

999

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1000

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1001

C₄

Carbon tetramer

³Σ_g

D_∞h

1002

C₄

Carbon tetramer

1003

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1004

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1005

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1006

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1007

C₄H₄

cyclobutadiene

¹A_g

D_2h

1008

C₄H₄

Tetrahedrane

1009

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1010

C₄H₆

1-Methylcyclopropene

¹A

C₁

1011

C₄H₆

Cyclobutene

¹A₁

C_2v

1012

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1013

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1014

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1015

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1016

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1017

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1018

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1019

C₄H₈

methylcyclopropane

¹A^'

C_s

1020

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1021

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1022

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1023

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1024

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1025

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1026

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1027

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1028

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1029

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1030

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1031

Li₃N

trilithium nitride

¹A^'

D_3h

1032

Li₃N

trilithium nitride

¹A₁

C_3v

1033

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1034

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1035

P₄

Phosphorus tetramer

¹A₁

T_d

1036

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1037

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1038

H₂CNCN

cyanamide, methylene

1039

HNCCNH

Ethenediimine

1040

C₃H₃N

acrylonitrile

¹A^'

C_s

1041

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1042

CH₃N₃

methyl azide

¹A^'

C_s

1043

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1044

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1045

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1046

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1047

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1048

CH₅N₃

Guanidine

¹A

C₁

1049

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1050

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1051

H₂NCHCHNH₂

diaminoethylene

1052

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1053

CH₆N₃⁺

guanidinium

¹A₁

D₃

1054

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1055

CH₇N₃

triaminomethane

1056

C₄H₈

cyclobutane

¹A₁

D_2d

1057

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1058

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1059

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1060

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1061

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1062

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1063

N(SiH₃)₃

trisilylamine

1064

(CH₃)₃NH⁺

protonated trimethyl amine

1065

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1066

Na₂O₂

disodium dioxide

1067

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1068

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1069

ONNO

NO dimer

¹A_g

trans C2H

1070

ONNO

NO dimer

¹A₁

cis C2V

1071

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1072

CO₃^--

carbonate

¹A₁^'

D_3h

1073

CS₃^--

Carbonotrithioate

1074

NO₃

Nitrogen trioxide

²B₂

one long, two short

1075

NO₃^-

nitrate anion

¹A₁^'

D_3h

1076

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1077

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1078

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1079

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1080

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1081

SO₃^--

Sulfate dianion

1082

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1083

S₄

Sulfur tetramer

1084

S₄

Sulfur tetramer

1085

S₄

Sulfur tetramer

1086

HCO₃^-

bicarbonate anion

1087

HNO₃

Nitric acid

¹A^'

C_s

1088

HSO₃

Hydroxysulfonyl radical

²A

C₁

1089

NH₂NO₂

nitramide

¹A^'

C_s

1090

C₃H₂O

Propadienal

1091

C₃H₂O

Propadienal

1092

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1093

H₂CO₃

Carbonic acid

¹A₁

C_2v

1094

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1095

H₂SO₃

Sulfurous acid

¹A^'

C_s

1096

CH₃NCO

methylisocyante

1097

HOCH₂CN

cyanomethanol

1098

CH₃COO^-

acetate anion

¹A^'

eclipsed

1099

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1100

CH₃ONO

Methyl nitrite

¹A^'

C₁

1101

NH₂COOH

Carbamic acid

¹A^'

C_s

1102

NH₂COOH

Carbamic acid

¹A

C₁

1103

H₃BO₃

Boric acid

¹A^'

C_3h

1104

H₃AlO₃

Aluminum hydroxide

1105

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1106

C₃H₄O

allenol

¹A^'

C_s

1107

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1108

CH₂CHCHO

Acrolein

¹A^'

C_s

1109

CH₂CHCHO

Acrolein

1110

NH₂CONH₂

Urea

¹A

C₂

1111

NH₂CONH₂

Urea

¹A^'

C_s

1112

NH₂CONH₂

Urea

¹A₁

C_2v

1113

NH₂CSNH₂

Thiourea

¹A

C₂

1114

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1115

CH₃COOH

Acetic acid

¹A^'

C_s

1116

CH₃OCHO

methyl formate

¹A^'

C_s

1117

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1118

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1119

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1120

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1121

CH₂C(OH)NH₂

1-amino vinyl alchohol

1122

CH₃C(OH)=NH

Ethaninidic acid

1123

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1124

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1125

CH₃CONH₂

Acetamide

¹A^'

C₁

1126

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1127

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1128

CH₃CSNH₂

Ethanethioamide

1129

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1130

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1131

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1132

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1133

C₃H₅OH

Cyclopropanol

¹A

C₁

1134

C₃H₆O

2-Propen-1-ol

¹A

C₁

1135

C₃H₆O

Acetone enol

¹A^'

C_s

1136

C₃H₆O

Oxetane

¹A₁

C_2v

1137

C₃H₆O

Oxetane

¹A^'

C_s

1138

C₃H₆O

Propylene oxide

¹A

C₁

1139

CH₃CH₂CHO

Propanal

¹A^'

C_s

1140

CH₃COCH₃

Acetone

¹A₁

C_2v

1141

CH₃COCH₃^-

acetone anion

²A^'

C_s

1142

C₃H₆S

Thietane

¹A^'

C_s

1143

C₃H₆S

Thiirane, methyl-

¹A

C₁

1144

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1145

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1146

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1147

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1148

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1149

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1150

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1151

C₃H₇OH

1-Propanol

¹A^'

C_s

1152

C₃H₇OH

1-Propanol

1153

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1154

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1155

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1156

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1157

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1158

Li₂F₂

Lithium fluoride dimer

1159

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1160

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1161

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1162

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1163

FNO₂

Nitryl fluoride

¹A₁

C_2v

1164

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1165

ClNO₂

Nitryl chloride

¹A₁

C_2v

1166

ClONO

chlorine nitrite

¹A^'

CS cis

1167

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1168

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1169

CF₂O

Carbonic difluoride

¹A₁

C_2v

1170

CF₂O⁺

Carbonic difluoride cation

1171

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1172

CCl₂O

Phosgene

¹A₁

C_2v

1173

Cl₂CS

Thiophosgene

¹A₁

C_2v

1174

BF₃

Borane, trifluoro-

¹A^'

D_3h

1175

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1176

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1177

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1178

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1179

BF₃⁺

boron trifluoride cation

1180

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1181

BClF₂

Chlorodifluoroborane

1182

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1183

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1184

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1185

BCl₃⁺

Boron Trichloride cation

1186

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1187

ClO₃^-

chlorate anion

¹A₁

C_3v

1188

CF₃

Trifluoromethyl radical

²A₁

C_3v

1189

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1190

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1191

CF₂Cl

difluorochloromethyl radical

1192

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1193

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1194

CFCl₂

dichlorofluoromethyl radical

1195

CCl₃

Trichloromethyl radical

²A₁

C₃

1196

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1197

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1198

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1199

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1200

FOOF

Perfluoroperoxide

¹A

C₂

1201

ClO₂F

Chloryl fluoride

¹A^'

C_s

1202

F₂SO

Thionyl Fluoride

¹A^'

C_s

1203

ClOOCl

Dichlorine dioxide

¹A

C₂

1204

FSSF

Difluorodisulfane

¹A

C₂

1205

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1206

SOCl₂

thionyl chloride

¹A^'

C_s

1207

SSCl₂

Thiothionyl chloride

1208

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1209

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1210

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1211

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1212

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1213

NCl₃

nitrogen trichloride

¹A₁

C_3v

1214

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1215

ClSSCl

Disulfur dichloride

¹A

C₂

1216

SF₃

Sulfur trifluoride

²A^'

C_s

1217

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1218

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1219

HClO₃

Chloric Acid

¹A^'

C_s

1220

HClO₃

Chloric Acid

¹A

C₁

1221

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1222

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1223

SiHF₃

trifluorosilane

1224

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1225

CDCl₃

trichloromethane-d

¹A₁

C_3v

1226

CHCl₃

Chloroform

¹A₁

C_3v

1227

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1228

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1229

C₂H₂F₂

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

¹A_g

C_2h

1230

C₂H₂F₂

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

¹A₁

C_2v

1231

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1232

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1233

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1234

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1235

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1236

CHClCHCl

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

¹A_g

C_2h

1237

CHClCHCl

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

¹A₁

C_2v

1238

CH₃COF

Acetyl fluoride

¹A^'

NULL

1239

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1240

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1241

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1242

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1243

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1244

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1245

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1246

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1247

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1248

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1249

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1250

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1251

CH₂CHCH₂F

Allyl Fluoride

1252

CH₂CHCH₂F

Allyl Fluoride

1253

CH₃CHCHF

trans-1-Fluoro-1-propene

1254

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1255

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1256

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1257

CH₂FCH₂OH

2-fluoroethanol

1258

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1259

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1260

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1261

CH₂FCH₂CH₃

1-Fluoropropane

1262

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1263

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1264

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1265

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1266

B₅H₉

pentaborane9

1267

C₅H₄

pentatetraene

1268

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1269

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1270

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1271

C₅H₆

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

¹A^'

C_s

1272

C₅H₆

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

¹A^'

C_s

1273

C₅H₆

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

¹A^'

C_s

1274

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1275

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1276

C₅H₆

Propellane

¹A₁

D_3h

1277

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1278

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1279

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1280

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1281

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1282

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1283

C₅H₈

1,4-Pentadiene

¹A

C₂

1284

C₅H₈

1-pentyne

¹A^'

C_s

1285

C₅H₈

2,3-Pentadiene

¹A

C₁

1286

C₅H₈

Bicyclo[1.1.1]pentane

1287

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1288

C₅H₈

Cyclopentene

¹A^'

C_s

1289

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1290

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1291

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1292

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1293

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1294

C₅H₁₀

Cyclopentane

¹A

C₁

1295

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1296

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1297

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1298

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1299

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1300

C₅H₁₂

Pentane

¹A₁

C_2v

1301

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1302

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1303

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1304

C₃H₂N₂

Malononitrile

¹A₁

C_s

1305

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1306

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1307

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1308

C₄H₄N

pyrrolide radical

²A₂

C_2v

1309

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1310

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1311

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1312

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1313

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1314

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1315

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1316

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1317

C₄H₅N

Pyrrole

¹A₁

C_2v

1318

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1319

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1320

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1321

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1322

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1323

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1324

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1325

C₅H₈

Spiropentane

¹A₁

D_2d

1326

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1327

C₄H₉N

Pyrrolidine

¹A^'

C_s

1328

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1329

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1330

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1331

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1332

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1333

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1334

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1335

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1336

B₂O₃

diboron trioxide

1337

B₂O₃

diboron trioxide

1338

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1339

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1340

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1341

PO₄^---

phosphate

¹A₁

T_d

1342

SO₄^--

sulfate

¹A₁

T_d

1343

HOONO₂

peroxy nitric acid

¹A

C₁

1344

HSO₄^-

bisulfate anion

¹A^'

C_s

1345

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1346

CHOCOOH

oxo acetic acid

¹A^'

C_s

1347

CHOOCHO

diformyl ether

1348

H₂SO₄

Sulfuric acid

¹A

C₁

1349

C₃H₃NO

Isoxazole

¹A^'

C_s

1350

C₃H₃NO

Oxazole

¹A^'

C_s

1351

C₃H₃NS

Thiazole

1352

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1353

H₃PO₄

Phosphoric Acid

¹A

C₃

1354

C₄H₄O

Furan

¹A₁

C₂

1355

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1356

C₄H₄S

Thiophene

¹A₁

C_2v

1357

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1358

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1359

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1360

C₃H₄O₂

propanedial

¹A

C₁

1361

C₃H₄O₂

propenalol

¹A^'

C_s

1362

HOCHCCHOH

allenediol

¹A

C₂

1363

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1364

C₂H₄O₃

trioxolane124

¹A

C₂

1365

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1366

CH₂CHCONH₂

Acrylamide

¹A

C_s

1367

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1368

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1369

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1370

H₂NCH₂COOH

Glycine

¹A^'

C_s

1371

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1372

C₄H₆O

cis-2-butenal

¹A

C_s

1373

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1374

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1375

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1376

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1377

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1378

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1379

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1380

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1381

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1382

CH₂CHSCHCH₂

Divinyl sulfide

1383

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1384

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1385

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1386

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1387

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1388

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1389

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1390

C₃H₇NO

dimethylformamide

¹A^'

C_s

1391

C₃H₇NO

Propanamide

¹A^'

C₁

1392

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1393

C₄H₈O

Cyclobutanol

¹A^'

C₁

1394

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1395

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1396

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1397

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1398

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1399

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1400

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1401

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1402

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1403

C₄H₁₀O

1-Butanol

¹A^'

C_s

1404

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1405

C₄H₁₀O

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

¹A

C₁

1406

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1407

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1408

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1409

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1410

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1411

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1412

C₄H₉SH

1-Butanethiol

1413

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1414

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1415

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1416

FNO₃

Fluorine nitrate

¹A^'

C_s

1417

ClONO₂

Chlorine nitrate

¹A^'

C_s

1418

ClO₄^-

perchlorate anion

¹A₁

T_d

1419

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1420

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1421

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1422

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1423

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1424

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1425

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1426

CF₄

Carbon tetrafluoride

¹A₁

T_d

1427

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1428

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1429

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1430

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1431

CCl₄

Carbon tetrachloride

¹A₁

T_d

1432

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1433

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1434

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1435

SCl₄

Sulfur tetrachloride

1436

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1437

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1438

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1439

HClO₄

perchloric acid

¹A

C_s

1440

HSO₃F

Fluorosulfonic acid

¹A

C₁

1441

CF₃OH

trifluoromethanol

¹A^'

C_s

1442

CH₂ClCCCl

1,3-dichloropropyne

1443

CHCl₂CCH

3,3-dichloropropyne

1444

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1445

CHCl₂CHO

dichloroacetaldehyde

1446

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1447

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1448

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1449

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1450

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1451

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1452

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1453

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1454

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1455

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1456

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1457

CH₂FCH₂CH₂F

1,3-difluoropropane

1458

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1459

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1460

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1461

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1462

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1463

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1464

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1465

CH₃CClCHCH₃

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

¹A^'

C_s

1466

CH₃CClCHCH₃

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

¹A^'

C_s

1467

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1468

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1469

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1470

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1471

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1472

C₂H₂N₂O

Furazan

1473

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1474

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1475

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1476

C₆H₄

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

¹A_g

C_s

1477

C₆H₄

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

¹A₁

C_2v

1478

C₆H₄

Benzyne

¹A₁

C_2v

1479

C₆H₅

phenyl

²A₁

C_2v

1480

C₆H₅^-

phenyl anion

¹A₁

C_2v

1481

C₆H₆

Prismane

1482

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1483

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1484

C₆H₆

Benzene

¹A_1g

D_6h

1485

C₆H₆

Benzvalene

¹A₁

C_2v

1486

C₆H₆

Dewar Benzene

1487

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1488

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1489

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1490

C₆H₈

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

¹A_g

C_s

1491

C₆H₈

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

¹A^'

C_2h

1492

C₆H₈

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

¹A₁

C_2v

1493

C₆H₈

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

¹A₁

C_2v

1494

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1495

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1496

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1497

C₆H₈

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

¹A_g

D_2h

1498

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1499

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1500

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1501

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1502

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1503

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1504

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1505

C₆H₁₀

1-Hexyne

¹A^'

C_s

1506

C₆H₁₀

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

¹A_g

C_2h

1507

C₆H₁₀

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

¹A^'

C_s

1508

C₆H₁₀

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

¹A^'

C_s

1509

C₆H₁₀

2-Hexyne

¹A^'

C₁

1510

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1511

C₆H₁₀

cyclohexene

¹A

C₂

1512

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1513

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1514

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1515

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1516

C₆H₁₂

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

¹A^'

C_s

1517

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1518

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1519

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1520

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1521

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1522

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1523

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1524

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1525

C₆H₁₂

Cyclohexane

¹A

twist boat

1526

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1527

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1528

C₆H₁₂

hex-1-ene

¹A^'

C_s

1529

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1530

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1531

C₆H₁₄

Hexane

¹A_g

C_2h

1532

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1533

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1534

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1535

N₃P₃

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

1536

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1537

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1538

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1539

CH₃N₅

5-Aminotetrazole

¹A

C₁

1540

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1541

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1542

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1543

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1544

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1545

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1546

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1547

C₅H₅N

Pyridine

¹A₁

C_2v

1548

B₃N₃H₆

borazine

¹A₁^'

D_3h

1549

C₆H₆

Fulvene

¹A₁

C_2v

1550

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1551

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1552

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1553

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1554

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1555

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1556

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1557

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1558

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1559

C₅H₉N

Pentanenitrile

¹A^'

C_s

1560

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1561

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1562

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1563

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1564

C₅H₁₁N

Piperidine

¹A^'

NH axial

1565

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1566

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1567

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1568

C₂O₄^--

oxalate anion

¹A₁

D_2d

1569

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1570

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1571

C₃H₂O₃

vinylene carbonate

1572

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1573

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1574

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1575

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1576

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1577

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1578

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1579

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1580

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1581

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1582

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1583

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1584

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1585

C₄H₅NS

4-Methylthiazole

¹A

C₁

1586

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1587

C₅H₆O

2H-Pyran

1588

C₅H₆O

2-methylfuran

¹A^'

C_s

1589

C₅H₆O

3-Methylfuran

¹A^'

C_s

1590

C₅H₆O

Pentadienal

1591

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1592

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1593

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1594

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1595

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1596

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1597

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1598

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1599

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1600

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1601

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1602

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1603

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1604

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1605

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1606

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1607

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1608

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1609

C₄H₇NO

Methacrylamide

¹A

C₁

1610

C₄H₇NO

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

¹A^'

C₁

1611

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1612

C₃H₇ONO

Propyl nitrite

¹A

C₁

1613

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1614

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1615

NH₂COOC₂H₅

Urethane

¹A

C₁

1616

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1617

C₅H₈O

Cyclopentanone

¹A

C₂

1618

C₅H₈O

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

¹A

C₁

1619

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1620

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1621

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1622

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1623

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1624

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1625

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1626

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1627

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1628

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1629

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1630

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1631

C₄H₉NO

Butanamide

¹A

C₁

1632

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1633

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1634

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1635

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1636

C₅H₁₀O

2-Pentanone

¹A

C₁

1637

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1638

C₅H₁₀O

Cyclopentanol

¹A

C₁

1639

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1640

C₅H₁₀O

Pentanal

¹A^'

C₁

1641

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1642

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1643

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1644

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1645

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1646

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1647

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1648

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1649

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1650

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1651

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1652

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1653

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1654

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1655

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1656

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1657

C₅H₁₂O

2-Pentanol

¹A

C₁

1658

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1659

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1660

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1661

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1662

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1663

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1664

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1665

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1666

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1667

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1668

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1669

C₅H₁₂S

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

¹A^'

C₁

1670

C₄F₂

difluorobutadiyne

1671

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1672

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1673

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

1674

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1675

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1676

C₂ClF₃

Ethene, chlorotrifluoro-

1677

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1678

CFClCClF

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

¹A_G

C_2h

1679

CFClCFCl

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

¹A₁

C_2v

1680

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1681

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1682

SiF₅^-

silicon pentafluoride anion

1683

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1684

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1685

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1686

SF₅

Sulfur pentafluoride

²A₁

C_4v

1687

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1688

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1689

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1690

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1691

CHFClCHClF

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

¹A_G

C_i

1692

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1693

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1694

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1695

CHFClCHFCl

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

¹A

C₂

1696

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1697

CHCl₂CHCl₂

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

1698

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1699

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1700

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1701

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1702

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1703

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1704

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1705

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1706

C₄H₈Cl₂

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

¹A_g

C_i

1707

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1708

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1709

C₄H₈O₂

Butanoic acid

¹A

C₁

1710

C₆H₅CH₂

benzyl radical

²B₁

C_s

1711

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1712

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1713

C₆H₅CH₃

toluene

¹A^'

C_s

1714

C₇H₈

Norbornadiene

¹A₁

C_2v

1715

C₇H₁₂

Norbornane

¹A₁

C_2v

1716

C₇H₁₄

cycloheptane

¹A

C₂

1717

C₇H₁₆

2-methylhexane

¹A

C₁

1718

C₇H₁₆

3-methylhexane

¹A

C₁

1719

C₇H₁₆

heptane

¹A₁

C_2v

1720

CH(CN)₃

tricyanomethane

1721

HN=C=C(CN)₂

Dicyanoketenimine

1722

C₆H₅NH₂

aniline

¹A^'

C_s

1723

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

1724

C₆H₁₅N

triethylamine

¹A

C₃

1725

N₂O₅

Dinitrogen pentoxide

C₂

1726

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1727

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1728

C₅H₄O₂

furfural

¹A^'

OCCO cis

1729

C₅H₄O₂

furfural

¹A^'

OCCO trans

1730

C₆H₅OH

phenol

¹A^'

C_s

1731

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1732

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1733

C₅H₈O₂

Acetylacetone

¹A

C₂

1734

C₇H₁₀

Norbornene

1735

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1736

C₆H₁₂O

Oxepane

1737

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1738

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1739

F₂CCCF₂

tetrafluoroallene

1740

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1741

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1742

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1743

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1744

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1745

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1746

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1747

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1748

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1749

C₈H₆

Calicene

¹A₁

C_2v

1750

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1751

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1752

C₈H₆

Pentalene

¹A_g

C_2h

1753

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1754

C₈H₈

cubane

¹A_1G

O_h

1755

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1756

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1757

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1758

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1759

C₈H₁₆

cyclooctane

¹A₁

D_4d

1760

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1761

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1762

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1763

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1764

S₄N₄

Tetrasulfur tetranitride

1765

S₈

Octasulfur

¹A₁

D_4d

1766

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1767

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1768

C₆H₅OCH₃

Anisole

¹A^'

C_s

1769

C₅H₉NO₂

Proline

¹A

C₁

1770

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1771

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1772

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1773

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1774

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1775

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1776

CF₂ClCF₂Cl

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

¹A_g

C_2h

1777

CF₂ClCFCl₂

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

¹A

C₁

1778

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1779

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1780

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1781

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1782

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1783

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1784

C₆H₄Cl₂

1,4-dichlorobenzene

1785

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1786

C₉H₈

Indene

¹A^'

C_s

1787

C₉H₈

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

¹A₁

D_2d

1788

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1789

C₉H₂₀

Nonane

¹A₁

C_2v

1790

C(CN)₄

tetracyanomethane

¹A₁

T_d

1791

C₅H₄N₄

purine

¹A

C_s

1792

C₈H₇N

Indole

¹A^'

C_s

1793

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1794

C₆H₅COOH

benzoic acid

¹A^'

C_s

1795

CH₃COC₆H₅

acetophenone

¹A

C₁

1796

C₃Cl₃N₃

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

¹A₁^'

D_3h

1797

C₃F₆

hexafluoropropene

1798

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1799

C₈H₁₈O

1-Octanol

1800

C₁₀H₈

Azulene

¹A₁

C_2v

1801

C₁₀H₈

naphthalene

¹A_g

D_2h

1802

C₁₀H₁₀

bullvalene

1803

C₁₀H₁₆

adamantane

¹A₁

T_d

1804

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1805

C₁₀H₂₂

Decane

¹A_G

C_2h

1806

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1807

C₄F₆

perfluorobutadiene

¹A

C₂

1808

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1809

C₃F₈

perfluoropropane

¹A₁

C_2v

1810

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1811

C₁₂H₈

biphenylene

¹A_g

D_2h

1812

C₁₂H₁₀

biphenyl

¹A

D₂

1813

C₁₂H₁₀

Heptalene

¹A

C₂

1814

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1815

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1816

S₂F₁₀

disulphur decafluoride

1817

C₁₃H₁₀

Fluorene

1818

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1819

C₁₄H₁₄

Bibenzyl

¹A

C₂

1820

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1821

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1822

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1823

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1824

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1825

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	He	Helium atom	he
4	He^-	Helium atom anion	he-
5	He⁺	Helium atom cation	he+
6	HeH	Helium hydride	heh
7	He₂⁺	helium diatomic cation	he2+
8	Na⁺	Sodium atom cation	na+
9	K	Potassium atom	k
10	K^-	Potassium atom anion	k-
11	K⁺	Potassium atom cation	k+
12	Cu	Copper atom	cu
13	Cu^-	Copper atom anion	cu-
14	Cu⁺	Copper atom cation	cu+
15	KH	Potassium hydride	kh
16	KH⁺	Potassium hydrogen cation	kh+
17	CuH	Copper monohydride	cuh
18	Ca	Calcium atom	ca
19	Ca^-	Calcium atom anion	ca-
20	Ca⁺	Calcium atom cation	ca+
21	Zn	Zinc atom	zn
22	Zn^-	Zinc atom anion	zn-
23	Zn⁺	Zinc atom cation	zn+
24	CaH	Calcium monohydride	cah
25	CaH⁺	Calcium monohydride cation	cah+
26	TiH	Titanium monohydride	tih
27	ZnH	Zinc monohydride	znh
28	ZnH⁺	Zinc, protonated	znh+
29	CaH₂	Calcium Hydride	cah2
30	ZnH₂	Zinc hydride	znh2
31	Sc	Scandium atom	sc
32	Sc⁺	Scandium cation	sc+
33	Ga	Gallium atom	ga
34	Ga^-	Gallium atom anion	ga-
35	Ga⁺	Gallium atom cation	ga+
36	ScH	Scandium monohydride	sch
37	ScH⁺	Scandium monohydride cation	sch+
38	GaH	Gallium monohydride	gah
39	GaH⁺	Gallium monohydride cation	gah+
40	ScH₃	Scandium trihydride	sch3
41	GaH₃	Gallium trihydride	gah3
42	Ti	Titanium atom	ti
43	Ti^-	Titanium atom anion	ti-
44	Ti⁺	Titanium atom cation	ti+
45	Ge	Germanium atom	ge
46	Ge^-	Germanium anion	ge-
47	Ge⁺	Germanium cation	ge+
48	Sn	Tin atom	sn
49	Sn⁺	Tin cation	sn+
50	GeH	germylidene	geh
51	GeH⁺	Germaniun monohyrdide cation	geh+
52	GeH₂	germylene	geh2
53	GeH₂^-	germylene anion	geh2-
54	GeH₃	Germyl radical	geh3
55	GeH₃⁺	germyl cation	geh3+
56	GeH₄	Germane	geh4
57	SnH₄	Stannane	snh4
58	V	Vanadium atom	v
59	V⁺	Vanadium atom cation	v+
60	As	Arsenic atomic	as
61	As^-	Arsenic anion	as-
62	As⁺	Arsenic cation	as+
63	Sb	Antimony atom	sb
64	AsH	Arsenic monohydride	ash
65	AsH⁺	Arsenic monohydride cation	ash+
66	SbH	Antimony monohydride	sbh
67	AsH₂	Arsenic dihydride	ash2
68	AsH₂⁺	Arsenic dihydride cation	ash2+
69	AsH₃	Arsine	ash3
70	AsH₃⁺	Arsine cation	ash3+
71	SbH₃	Stibine	sbh3
72	AsH₄⁺	Arsonium	ash4+
73	Cr	Chromium atom	cr
74	Se	Selenium atom	se
75	Se^-	Selenium atom anion	se-
76	Se⁺	Selenium atom cation	se+
77	Te	Tellurium atom	te
78	Te⁺	Tellurium atom cation	te+
79	CrH⁺	Chromium hydride cation	crh+
80	HSe	Selenium monohydride	hse
81	HSe^-	selenium monohydride anion	hse-
82	HSe⁺	selenium monohydride cation	hse+
83	TeH	Telluryl radical	teh
84	H₂Se	Hydrogen selenide	h2se
85	H₂Se⁺	Hydrogen selenide cation	h2se+
86	H₂Te	Hydrogen Telluride	h2te
87	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
88	Mn	Manganese atom	mn
89	Br	Bromine atom	br
90	Br^-	Bromine atom anion	br-
91	Br⁺	Bromine atom cation	br+
92	I	Iodine atom	iodine
93	I^-	Iodine atom anion	iodine-
94	I⁺	Iodine atom cation	iodine+
95	HBr	hydrogen bromide	hbr
96	HBr^-	hydrogen bromide anion	hbr-
97	HBr⁺	hydrogen bromide cation	hbr+
98	HI	Hydrogen iodide	hi
99	HI⁺	Hydrogen iodide cation	hi+
100	H₂Br⁺	protonated hydrogen bromide	h2br+
101	H₂I⁺	Iodonium	h2i+
102	Ne	Neon atom	ne
103	Ne^-	Neon atom anion	ne-
104	Ne⁺	Neon atom cation	ne+
105	Ar^-	Argon atom anion	ar-
106	Ar⁺	Argon atom cation	ar+
107	Fe	Iron atom	fe
108	Kr	Krypton atom	kr
109	Kr⁺	Krypton cation	kr+
110	Xe	Xenon atom	xe
111	NeH	neon hydrogen	neh
112	NeH⁺	neon hydrogen cation	neh+
113	ArH⁺	Argon hydride cation	arh+
114	KrH⁺	Protonated Krypton	krh+
115	XeH⁺	Xenon, protonated	xeh+
116	H₂Ar	H2 Ar dimer	h2ar
117	Co	Cobalt atom	cobalt
118	Ni	Nickel atom	ni
119	LiK	Lithium Potassium	lik
120	NaK	Sodium Potassium	nak
121	NaK⁺	Sodium Potassium diatomic cation	nak+
122	K₂	Potassium diatomic	k2
123	Cu₂	Copper diatomic	cu2
124	Ca₂	Calcium diatomic	ca2
125	BGa	Boron Gallium	bga
126	AlGa	Aluminum Gallium	alga
127	Ga₂	Gallium diatomic	ga2
128	Al₂H₆	dialane	al2h6
129	Ga₂H₆	digallane	ga2h6
130	CaC	Calcium monocarbide	cac
131	GeC	Germanium monocarbide	gec
132	SiGe	Silicon Germanium	sige
133	Ge₂	Germanium diatomic	ge2
134	ZnCH₂	Zinc methylene	znch2
135	CuCH₃	monomethyl copper	cuch3
136	ZnCH₃	Zinc monomethyl	znch3
137	GeH₃CH₃	methyl germane	geh3ch3
138	GaN	Gallium mononitride	gan
139	GaP	Gallium monophosphide	gap
140	GaAs	Gallium arsenide	gaas
141	SiN	Silicon nitride	sin
142	TiN	Titanium mononitride	tin
143	AsN	Arsenic mononitride	asn
144	AsP	Arsenic monophosphide	asp
145	SbN	Antimony nitride	sbn
146	As₂	Arsenic diatomic	as2
147	KO	Potassium monoxide	ko
148	KO⁺	Potassium monoxide cation	ko+
149	CuO	Copper Monoxide	cuo
150	LiSe	Lithium monoselenide	lise
151	CaO	Calcium monoxide	cao
152	CaS	Calcium sulfide	cas
153	ZnO	zinc monoxide	zno
154	ZnS	Zinc sulfide	zns
155	ScO	Scandium monoxide	sco
156	GaO	Gallium monoxide	gao
157	GaS	Gallium monosulfide	gas
158	TiO	Titanium monoxide	tio
159	CSe	Carbon monoselenide	cse
160	CSe^-	Carbon monoselenide anion	cse-
161	CSe⁺	Carbon monoselenide cation	cse+
162	GeO	Germanium monoxide	geo
163	GeO⁺	Germanium monoxide cation	geo+
164	GeS	Germanium monosulfide	ges
165	SiSe	Silicon Monoselenide	sise
166	SiSe⁺	Silicon Monoselenide cation	sise+
167	GeSe	Germanium monoselenide	gese
168	VO	Vanadium monoxide	vo
169	AsO	Arsenic monoxide	aso
170	NSe	Nitrogen monoselenide	nse
171	AsS	Arsenic monosulfide	ass
172	PSe	Phosphorus monoselenide	pse
173	SeO	Selenium monoxide	seo
174	SeO^-	selenium monoxide anion	seo-
175	SeO⁺	selenium monoxide cation	seo+
176	SeS	Selenium monosulfide	ses
177	SeS^-	selenium monosulfide anion	ses-
178	SeS⁺	selenium monosulfide cation	ses+
179	TeO	Tellurium monoxide	teo
180	Se₂	Selenium diatomic	se2
181	Se₂^-	selenium diatomic anion	se2-
182	Se₂⁺	selenium diatomic cation	se2+
183	Te₂	Tellurium diatomic	te2
184	KOH	Potassium hydroxide	koh
185	CaOH	Calcium monohydroxide	caoh
186	H₂CSe	Selenoformaldehyde	h2cse
187	H₂Se₂	hydrogen diselenide	h2se2
188	CH₃S	thiomethoxy	ch3s
189	CH₃SeH	Methane selenol	ch3seh
190	H₂ONH₃	Water Ammonia Dimer	h2onh3
191	KF	Potassium Fluoride	kf
192	KCl	Potassium Chloride	kcl
193	CuF	Copper monofluoride	cuf
194	LiBr	Lithium Bromide	libr
195	LiBr^-	lithium bromide anion	libr-
196	LiBr⁺	lithium bromide cation	libr+
197	CuCl	Copper monochloride	cucl
198	NaBr	Sodium Bromide	nabr
199	NaBr^-	sodium bromide anion	nabr-
200	NaBr⁺	sodium bromide cation	nabr+
201	KBr	Potassium Bromide	kbr
202	LiI	Lithium Iodide	lii
203	NaI	Sodium Iodide	nai
204	KI	Potassium Iodide	ki
205	CaF	Calcium monofluoride	caf
206	CaCl	calcium monochloride	cacl
207	TiCl	Titanium Monochloride	ticl
208	ZnF	Zinc monofluoride	znf
209	ZnF^-	Zinc monofluoride anion	znf-
210	ZnF⁺	Zinc monofluoride cation	znf+
211	ZnCl	Zinc monochloride	zncl
212	CaBr	Calcium monobromide	cabr
213	ScF	Scandium monofluoride	scf
214	BBr	Boron monobromide	bbr
215	GaF	Gallium monofluoride	gaf
216	GaF⁺	Gallium monofluoride cation	gaf+
217	AlBr	Aluminum monobromide	albr
218	GaCl	Gallium monochloride	gacl
219	GaCl⁺	Gallium monochloride cation	gacl+
220	AlI	Aluminum monoiodide	ali
221	GaBr	Gallium monobromide	gabr
222	CBr	Carbon monobromide	cbr
223	GeF	Germanium monofluoride	gef
224	GeF⁺	Germanium monofluoride cation	gef+
225	GeCl	Germanium monochloride	gecl
226	GeCl⁺	Germanium monochloride cation	gecl+
227	SiBr	Silicon monobromide	sibr
228	SiBr⁺	Silicon monobromide cation	sibr+
229	AsF	Arsenic monofluoride	asf
230	NBr	nitrogen monobromide	nbr
231	AsCl	Arsenic monochloride	ascl
232	PBr	Phosphorus monobromide	pbr
233	SbF	Antimony monofluoride	sbf
234	SbCl	Antimony monochloride	sbcl
235	BrO	Bromine monoxide	bro
236	BrO^-	Bromine monoxide anion	bro-
237	BrO⁺	Bromine monoxide cation	bro+
238	SeF	Selenium monofluoride	sef
239	SBr	Sulfur monobromide radical	sbr
240	SBr⁺	Sulfur monobromide cation	sbr+
241	SeCl	Selenium monochloride	secl
242	IO	Iodine monoxide	io
243	SeBr	Selenium monobromide	sebr
244	BrCl	Bromine monochloride	brcl
245	ClF^-	clorine monofluoride anion	clf-
246	BrF	Bromine monofluoride	brf
247	BrF^-	bromine fluoride anion	brf-
248	BrF⁺	bromine fluoride cation	brf+
249	BrCl^-	bromine chloride anion	brcl-
250	BrCl⁺	bromine chloride cation	brcl+
251	IF	Iodine monofluoride	if
252	Br₂	Bromine diatomic	br2
253	Br₂^-	bromine diatomic anion	br2-
254	Br₂⁺	bromine diatomic cation	br2+
255	ICl	Iodine monochloride	icl
256	IBr	Iodine monobromide	ibr
257	I₂	Iodine diatomic	i2
258	I₂⁺	Iodine diatomic cation	i2+
259	HSiBr	monobromosilylene	hsibr
260	CHBr	bromomethylene	chbr
261	HOBr	Hypobromous acid	hobr
262	HOBr⁺	Hypobromous acid cation	hobr+
263	HOI	Hypoiodous acid	hoi
264	FHF	Hydrogen difluoride	fhf
265	CH₂Br	bromomethyl radical	ch2br
266	H₂F₂	Hydrogen fluoride dimer	h2f2
267	CH₃Br	methyl bromide	ch3br
268	GeH₃F	monofluorogermane	geh3f
269	SiH₃Br	bromosilane	sih3br
270	CH₃I	methyl iodide	ch3i
271	SiH₃I	Silyl Iodide	sih3i
272	LiNe⁺	Lithium Neon cation	line+
273	Ne₂	Neon diatomic	ne2
274	Ne₂⁺	Neon diatomic cation	ne2+
275	Ar₂	Argon diatomic	ar2
276	Ar₂⁺	Argon diatomic cation	ar2+
277	Zn(CH₃)₂	dimethyl zinc	dmz
278	KCN	Potassium cyanide	kcn
279	CuCN	Copper cyanide	cucn
280	ZnCN	Zinc monocyanide	zncn
281	ZnNC	Zinc isocyanide	znnc
282	HCNN	diazomethyl radical	hcnn
283	NH₂BHNH₂	diaminoborane	nh2bhnh2
284	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
285	TiO₂	Titanium dioxide	tio2
286	GeO₂	Germanium dioxide	geo2
287	SCSe	Carbon sulfide selenide	scse
288	GeS₂	Germanium disulfide	ges2
289	CSe₂	Carbon diselenide	cse2
290	SCTe	Carbon sulfide Telluride	scte
291	AsO₂	Aresenic dioxide	aso2
292	SeO₂	Selenium dioxide	seo2
293	SeO₂⁺	Selenium dioxide cation	seo2+
294	TeO₂	Tellurium Dioxide	teo2
295	CS₂H⁺	Carbon disulfide, protonated	cs2h+
296	HNNO	nitrosoazane	hnno
297	CH₃CO^-	Acetyl anion	ch3co-
298	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
299	H₂OH₂CO	water formaldehyde dimer	h2oh2co
300	CH₃SeCH₃	dimethylselenide	dmse
301	CH₃OHH₂O	methanol water dimer	ch3ohh2o
302	H₂OCH₃OH	water methanol dimer	h2och3oh
303	CuF₂	Copper difluoride	cuf2
304	ZnF₂	Zinc difluoride	znf2
305	BrCN	Cyanogen bromide	brcn
306	ICN	Cyanogen iodide	icn
307	CaCl₂	Calcium Chloride	cacl2
308	ZnCl₂	Zinc dichloride	zncl2
309	BeBr₂	Beryllium bromide	bebr2
310	CaBr₂	Calcium dibromide	cabr2
311	CaF₂	Calcium difluoride	caf2
312	BrNO	Nitrosyl bromide	brno
313	INO	Nitrosyl iodide	ino
314	GeF₂	Germanium difluoride	gef2
315	GeCl₂	Germanium dichloride	gecl2
316	CBr₂	dibromomethylene	cbr2
317	FOO	Dioxygen monofluoride radical	foo
318	BrOO	Bromine dioxide	broo
319	OBrO	Bromine dioxide radical	obro
320	SeF₂	Selenium difluoride	sef2
321	BrOCl	Bromine hypochlorite	brocl
322	SeCl₂	Selenium Dichloride	secl2
323	SBr₂	Sulfur dibromide	sbr2
324	SeBr₂	Selenium dibromide	sebr2
325	BrOBr	Bromine oxide	brobr
326	Br₃^-	tribromide anion	br3-
327	I₃^-	triiodide	i3-
328	HCCBr	bromoacetylene	hccbr
329	CHBr₂	dibromomethyl radical	chbr2
330	CH₂BrF	Methane, bromofluoro-	ch2fbr
331	CH₂BrCl	Methane, bromochloro-	ch2clbr
332	CH₂FI	fluoroiodomethane	ch2fi
333	CH₂Br₂	dibromomethane	ch2br2
334	CH₂ClI	chloroiodomethane	ch2cli
335	CH₂BrI	bromoiodomethane	ch2bri
336	CH₂I₂	Diiodomethane	ch2i2
337	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
338	CH₂CHF⁺	fluoroethene cation	ch2chf+
339	C₂H₃Br	vinyl bromide	c2h3br
340	C₂H₃I	Vinyl iodide	c2h3i
341	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
342	C₂H₅Br	Ethyl bromide	etbr
343	C₂H₅I	Ethyl iodide	c2h5i
344	KrF₂	Krypton difluoride	krf2
345	XeF₂	Xenon difluoride	xef2
346	B(CH₃)₃	trimethylborane	bme3
347	SiH(CH₃)₃	trimethylsilane	trimsi
348	As₄	Arsenic tetramer	as4
349	C₃H₇N	Azetidine	azet
350	As(CH₃)₃	trimethyl arsine	tmas
351	Li₂O₂	dilithium dioxide	li2o2
352	K₂O₂	dipotassium dioxide	k2o2
353	SeO₃	selenium trioxide	seo3
354	TeO₃	Tellurium trioxide	teo3
355	C₂H₂CO	cyclopropenone	c2h2co
356	HCCCHO	2-propynal	hcccho
357	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
358	H₂CS₃	thiocarbonic acid	h2cs3
359	C₂H₃NO	Nitrosoethylene	c2h3no
360	C₃H₄O	2-Propyn-1-ol	c107197
361	C₃H₄O	Methylketene	c6004440
362	NH₂CONH₂⁺	Urea cation	urea+
363	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
364	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
365	HCOOHH₂O	Formic acid water dimer	hcoohh2o
366	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
367	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
368	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
369	Na₂F₂	Sodium Fluoride Dimer	na2f2
370	BrONO	Bromine nitrite	brono
371	COBr₂	Carbonic dibromide	cobr2
372	ScF₃	Scandium trifluoride	ScF3
373	GaF₃	Gallium trifluoride	gaf3
374	GaCl₃	Gallium trichloride	gacl3
375	BBr₃	Boron tribromide	bbr3
376	AlBr₃	Aluminum Bromide	albr3
377	ClO₃	Chlorine trioxide	clo3
378	BrO₃^-	Bromate anion	bro3-
379	CBr₃	tribromomethyl radical	cbr3
380	SeOCl₂	selenium oxychloride	seocl2
381	AsF₃	Arsenic trifluoride	asf3
382	SbF₃	Antimony Trifluoride	sbf3
383	AsCl₃	Arsenous trichloride	ascl3
384	SbCl₃	Antimony Trichloride	sbcl3
385	NBr₃	Nitrogen Tribromide	nbr3
386	PBr₃	Phosphorus tribromide	pbr3
387	AsBr₃	Arsenic tribromide	asbr3
388	NI₃	Nitrogen triiodide	ni3
389	PI₃	Phosphorus triiodide	pi3
390	BrF₃	Bromine trifluoride	brf3
391	IF₃	iodone trifluoride	if3
392	CHBrF₂	Methane, bromodifluoro-	chbrf2
393	CHFClBr	fluorochlorobromomethane	chfclbr
394	CHBrCl₂	Methane, bromodichloro-	chbrcl2
395	CHF₂I	difluoroiodomethane	chf2i
396	CHBr₂F	dibromofluoromethane	chbr2f
397	CHFClI	fluorochloroiodomethane	chfcli
398	CHCl₂I	dichloroiodomethane	chcl2i
399	CHClBr₂	Methane, dibromochloro-	chclbr2
400	CHBr₃	bromoform	chbr3
401	CHI₃	Iodoform	chi3
402	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
403	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
404	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-	chbrchbrz
405	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
406	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
407	CH₂CFCH₃	2-fluoropropene	2fpro
408	CH₃CH₂CH₂Br	n-propyl bromide	prbr
409	CH₃CHBrCH₃	i-propyl bromide	iprbr
410	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
411	C₅H₇	1,3-pentadienyl radical	pdyl
412	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
413	C₂H₃N₃	1H-1,2,4-Triazole	c288880
414	C₄H₅N	2H-pyrrole	pyrrole2
415	C₄H₅N	3H-pyrrole	pyrrole3
416	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
417	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
418	CaCO₃	Calcium Carbonate	caco3
419	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
420	H₂SeO₄	Selenic acid	h2seo4
421	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
422	C₄H₄O⁺	Furan cation	furan+
423	C₄H₄Se	selenophene	c4h4se
424	C₄H₈O	Furan, tetrahydro-	thf
425	C₄H₁₀O⁺	1-Butanol cation	butanol1+
426	BrONO₂	Bromine nitrate	brono2
427	TiCl₄	Titanium tetrachloride	ticl4
428	TiF₄	Titanium tetrafluoride	tif4
429	CF₃Br	Bromotrifluoromethane	cf3br
430	GeF₄	Germanium tetrafluoride	gef4
431	CCl₄⁺	Carbon tetrachloride cation	ccl4+
432	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
433	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
434	CF₃I	trifluoroiodomethane	cf3i
435	CBrCl₃	Methane, bromotrichloro-	cbrcl3
436	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
437	GeCl₄	Germanium Tetrachloride	gecl4
438	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
439	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
440	CCl₃I	trichloroiodomethane	ccl3i
441	CFBr₃	fluorotribromomethane	cfbr3
442	CFClBrI	fluorochlorobromoiodomethane	cfclbri
443	CBr₃Cl	tribromochloromethane	cbr3cl
444	CF₂I₂	difluorodiiodomethane	cf2i2
445	CBr₄	Carbon tetrabromide	cbr4
446	CCl₂I₂	dichlorodiiodomethane	ccl2i2
447	SiBr₄	Silicon tetrabromide	sibr4
448	CBr₃I	tribromoiododmethane	cbr3i
449	GeBr₄	Germanium tetrabromide	gebr4
450	CI₄	tetraiodomethane	ci4
451	SiI₄	silicon tetraiodide	sii4
452	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
453	CHClCCHCl	1,3-dichloroallene	chclcchcl
454	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
455	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
456	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
457	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
458	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
459	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
460	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
461	C₄H₉F	1-fluorobutane	butaf1
462	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
463	XeF₄	Xenon tetrafluoride	xef4
464	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
465	C₆H₆⁺	Benzene cation	c6h6+
466	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
467	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
468	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
469	C₆H₁₂	3-methylenepentane	c760214
470	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
471	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
472	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
473	C₅H₅N	E-2,4-pentadienenitrile	bdcn
474	Li₂CO₃	Lithium Carbonate	li2co3
475	C₄H₄O₂	2(5H)-Furanone	furanone
476	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
477	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
478	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
479	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
480	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
481	CH₃CH(NH₂)COOH	Alanine	alanine
482	NH₂CH₂CH₂COOH	β–alanine	betaalanine
483	C₅H₁₂O	3-Pentanol	pentan3ol
484	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
485	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
486	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
487	C₂FCl₃	fluorotrichloroethene	c2fcl3
488	C₂Br₄	tetrabromoethene	c2br4
489	AsF₅	Arsenic pentafluoride	asf5
490	SbCl₅	Antimony pentachloride	sbcl5
491	BrF₅	bromine pentafluoride	brf5
492	IF₅	pentafluoroiodine	if5
493	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
494	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
495	C₇H₈	cycloheptatriene	cht
496	C₇H₈	Quadricyclane	qucy
497	C₆H₇N	2-Methylpyridine	mp
498	C₆H₁₃N	cyclohexanamine	cham
499	C₅H₅NO	2(1H)-Pyridinone	c72762006
500	C₅H₅NO	2(3H)-Pyridinone	c9000048

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

Helium atom

He^-

Helium atom anion

he-

He⁺

Helium atom cation

he+

HeH

Helium hydride

heh

He₂⁺

helium diatomic cation

he2+

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

CaH

Calcium monohydride

cah

CaH⁺

Calcium monohydride cation

cah+

TiH

Titanium monohydride

tih

ZnH

Zinc monohydride

znh

ZnH⁺

Zinc, protonated

znh+

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

Scandium atom

Sc⁺

Scandium cation

sc+

Gallium atom

Ga^-

Gallium atom anion

ga-

Ga⁺

Gallium atom cation

ga+

ScH

Scandium monohydride

sch

ScH⁺

Scandium monohydride cation

sch+

GaH

Gallium monohydride

gah

GaH⁺

Gallium monohydride cation

gah+

ScH₃

Scandium trihydride

sch3

GaH₃

Gallium trihydride

gah3

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Germanium atom

Ge^-

Germanium anion

ge-

Ge⁺

Germanium cation

ge+

Tin atom

Sn⁺

Tin cation

sn+

GeH

germylidene

geh

GeH⁺

Germaniun monohyrdide cation

geh+

GeH₂

germylene

geh2

GeH₂^-

germylene anion

geh2-

GeH₃

Germyl radical

geh3

GeH₃⁺

germyl cation

geh3+

GeH₄

Germane

geh4

SnH₄

Stannane

snh4

Vanadium atom

V⁺

Vanadium atom cation

Arsenic atomic

As^-

Arsenic anion

as-

As⁺

Arsenic cation

as+

Antimony atom

AsH

Arsenic monohydride

ash

AsH⁺

Arsenic monohydride cation

ash+

SbH

Antimony monohydride

sbh

AsH₂

Arsenic dihydride

ash2

AsH₂⁺

Arsenic dihydride cation

ash2+

AsH₃

Arsine

ash3

AsH₃⁺

Arsine cation

ash3+

SbH₃

Stibine

sbh3

AsH₄⁺

Arsonium

ash4+

Chromium atom

Selenium atom

Se^-

Selenium atom anion

se-

Se⁺

Selenium atom cation

se+

Tellurium atom

Te⁺

Tellurium atom cation

te+

CrH⁺

Chromium hydride cation

crh+

HSe

Selenium monohydride

hse

HSe^-

selenium monohydride anion

hse-

HSe⁺

selenium monohydride cation

hse+

TeH

Telluryl radical

teh

H₂Se

Hydrogen selenide

h2se

H₂Se⁺

Hydrogen selenide cation

h2se+

H₂Te

Hydrogen Telluride

h2te

H₃Se⁺

Hydrogen Selenide, protonated

h3se+

Manganese atom

Bromine atom

Br^-

Bromine atom anion

br-

Br⁺

Bromine atom cation

br+

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

HBr

hydrogen bromide

hbr

HBr^-

hydrogen bromide anion

hbr-

HBr⁺

hydrogen bromide cation

hbr+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

100

H₂Br⁺

protonated hydrogen bromide

h2br+

101

H₂I⁺

Iodonium

h2i+

102

Neon atom

103

Ne^-

Neon atom anion

ne-

104

Ne⁺

Neon atom cation

ne+

105

Ar^-

Argon atom anion

ar-

106

Ar⁺

Argon atom cation

ar+

107

Iron atom

108

Krypton atom

109

Kr⁺

Krypton cation

kr+

110

Xenon atom

111

NeH

neon hydrogen

neh

112

NeH⁺

neon hydrogen cation

neh+

113

ArH⁺

Argon hydride cation

arh+

114

KrH⁺

Protonated Krypton

krh+

115

XeH⁺

Xenon, protonated

xeh+

116

H₂Ar

H2 Ar dimer

h2ar

117

Cobalt atom

cobalt

118

Nickel atom

119

LiK

Lithium Potassium

lik

120

NaK

Sodium Potassium

nak

121

NaK⁺

Sodium Potassium diatomic cation

nak+

122

K₂

Potassium diatomic

123

Cu₂

Copper diatomic

cu2

124

Ca₂

Calcium diatomic

ca2

125

BGa

Boron Gallium

bga

126

AlGa

Aluminum Gallium

alga

127

Ga₂

Gallium diatomic

ga2

128

Al₂H₆

dialane

al2h6

129

Ga₂H₆

digallane

ga2h6

130

CaC

Calcium monocarbide

cac

131

GeC

Germanium monocarbide

gec

132

SiGe

Silicon Germanium

sige

133

Ge₂

Germanium diatomic

ge2

134

ZnCH₂

Zinc methylene

znch2

135

CuCH₃

monomethyl copper

cuch3

136

ZnCH₃

Zinc monomethyl

znch3

137

GeH₃CH₃

methyl germane

geh3ch3

138

GaN

Gallium mononitride

gan

139

GaP

Gallium monophosphide

gap

140

GaAs

Gallium arsenide

gaas

141

SiN

Silicon nitride

sin

142

TiN

Titanium mononitride

tin

143

AsN

Arsenic mononitride

asn

144

AsP

Arsenic monophosphide

asp

145

SbN

Antimony nitride

sbn

146

As₂

Arsenic diatomic

as2

147

Potassium monoxide

148

KO⁺

Potassium monoxide cation

ko+

149

CuO

Copper Monoxide

cuo

150

LiSe

Lithium monoselenide

lise

151

CaO

Calcium monoxide

cao

152

CaS

Calcium sulfide

cas

153

ZnO

zinc monoxide

zno

154

ZnS

Zinc sulfide

zns

155

ScO

Scandium monoxide

sco

156

GaO

Gallium monoxide

gao

157

GaS

Gallium monosulfide

gas

158

TiO

Titanium monoxide

tio

159

CSe

Carbon monoselenide

cse

160

CSe^-

Carbon monoselenide anion

cse-

161

CSe⁺

Carbon monoselenide cation

cse+

162

GeO

Germanium monoxide

geo

163

GeO⁺

Germanium monoxide cation

geo+

164

GeS

Germanium monosulfide

ges

165

SiSe

Silicon Monoselenide

sise

166

SiSe⁺

Silicon Monoselenide cation

sise+

167

GeSe

Germanium monoselenide

gese

168

Vanadium monoxide

169

AsO

Arsenic monoxide

aso

170

NSe

Nitrogen monoselenide

nse

171

AsS

Arsenic monosulfide

ass

172

PSe

Phosphorus monoselenide

pse

173

SeO

Selenium monoxide

seo

174

SeO^-

selenium monoxide anion

seo-

175

SeO⁺

selenium monoxide cation

seo+

176

SeS

Selenium monosulfide

ses

177

SeS^-

selenium monosulfide anion

ses-

178

SeS⁺

selenium monosulfide cation

ses+

179

TeO

Tellurium monoxide

teo

180

Se₂

Selenium diatomic

se2

181

Se₂^-

selenium diatomic anion

se2-

182

Se₂⁺

selenium diatomic cation

se2+

183

Te₂

Tellurium diatomic

te2

184

KOH

Potassium hydroxide

koh

185

CaOH

Calcium monohydroxide

caoh

186

H₂CSe

Selenoformaldehyde

h2cse

187

H₂Se₂

hydrogen diselenide

h2se2

188

CH₃S

thiomethoxy

ch3s

189

CH₃SeH

Methane selenol

ch3seh

190

H₂ONH₃

Water Ammonia Dimer

h2onh3

191

Potassium Fluoride

192

KCl

Potassium Chloride

kcl

193

CuF

Copper monofluoride

cuf

194

LiBr

Lithium Bromide

libr

195

LiBr^-

lithium bromide anion

libr-

196

LiBr⁺

lithium bromide cation

libr+

197

CuCl

Copper monochloride

cucl

198

NaBr

Sodium Bromide

nabr

199

NaBr^-

sodium bromide anion

nabr-

200

NaBr⁺

sodium bromide cation

nabr+

201

KBr

Potassium Bromide

kbr

202

LiI

Lithium Iodide

lii

203

NaI

Sodium Iodide

nai

204

Potassium Iodide

205

CaF

Calcium monofluoride

caf

206

CaCl

calcium monochloride

cacl

207

TiCl

Titanium Monochloride

ticl

208

ZnF

Zinc monofluoride

znf

209

ZnF^-

Zinc monofluoride anion

znf-

210

ZnF⁺

Zinc monofluoride cation

znf+

211

ZnCl

Zinc monochloride

zncl

212

CaBr

Calcium monobromide

cabr

213

ScF

Scandium monofluoride

scf

214

BBr

Boron monobromide

bbr

215

GaF

Gallium monofluoride

gaf

216

GaF⁺

Gallium monofluoride cation

gaf+

217

AlBr

Aluminum monobromide

albr

218

GaCl

Gallium monochloride

gacl

219

GaCl⁺

Gallium monochloride cation

gacl+

220

AlI

Aluminum monoiodide

ali

221

GaBr

Gallium monobromide

gabr

222

CBr

Carbon monobromide

cbr

223

GeF

Germanium monofluoride

gef

224

GeF⁺

Germanium monofluoride cation

gef+

225

GeCl

Germanium monochloride

gecl

226

GeCl⁺

Germanium monochloride cation

gecl+

227

SiBr

Silicon monobromide

sibr

228

SiBr⁺

Silicon monobromide cation

sibr+

229

AsF

Arsenic monofluoride

asf

230

NBr

nitrogen monobromide

nbr

231

AsCl

Arsenic monochloride

ascl

232

PBr

Phosphorus monobromide

pbr

233

SbF

Antimony monofluoride

sbf

234

SbCl

Antimony monochloride

sbcl

235

BrO

Bromine monoxide

bro

236

BrO^-

Bromine monoxide anion

bro-

237

BrO⁺

Bromine monoxide cation

bro+

238

SeF

Selenium monofluoride

sef

239

SBr

Sulfur monobromide radical

sbr

240

SBr⁺

Sulfur monobromide cation

sbr+

241

SeCl

Selenium monochloride

secl

242

Iodine monoxide

243

SeBr

Selenium monobromide

sebr

244

BrCl

Bromine monochloride

brcl

245

ClF^-

clorine monofluoride anion

clf-

246

BrF

Bromine monofluoride

brf

247

BrF^-

bromine fluoride anion

brf-

248

BrF⁺

bromine fluoride cation

brf+

249

BrCl^-

bromine chloride anion

brcl-

250

BrCl⁺

bromine chloride cation

brcl+

251

Iodine monofluoride

252

Br₂

Bromine diatomic

br2

253

Br₂^-

bromine diatomic anion

br2-

254

Br₂⁺

bromine diatomic cation

br2+

255

ICl

Iodine monochloride

icl

256

IBr

Iodine monobromide

ibr

257

I₂

Iodine diatomic

258

I₂⁺

Iodine diatomic cation

i2+

259

HSiBr

monobromosilylene

hsibr

260

CHBr

bromomethylene

chbr

261

HOBr

Hypobromous acid

hobr

262

HOBr⁺

Hypobromous acid cation

hobr+

263

HOI

Hypoiodous acid

hoi

264

FHF

Hydrogen difluoride

fhf

265

CH₂Br

bromomethyl radical

ch2br

266

H₂F₂

Hydrogen fluoride dimer

h2f2

267

CH₃Br

methyl bromide

ch3br

268

GeH₃F

monofluorogermane

geh3f

269

SiH₃Br

bromosilane

sih3br

270

CH₃I

methyl iodide

ch3i

271

SiH₃I

Silyl Iodide

sih3i

272

LiNe⁺

Lithium Neon cation

line+

273

Ne₂

Neon diatomic

ne2

274

Ne₂⁺

Neon diatomic cation

ne2+

275

Ar₂

Argon diatomic

ar2

276

Ar₂⁺

Argon diatomic cation

ar2+

277

Zn(CH₃)₂

dimethyl zinc

dmz

278

KCN

Potassium cyanide

kcn

279

CuCN

Copper cyanide

cucn

280

ZnCN

Zinc monocyanide

zncn

281

ZnNC

Zinc isocyanide

znnc

282

HCNN

diazomethyl radical

hcnn

283

NH₂BHNH₂

diaminoborane

nh2bhnh2

284

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

285

TiO₂

Titanium dioxide

tio2

286

GeO₂

Germanium dioxide

geo2

287

SCSe

Carbon sulfide selenide

scse

288

GeS₂

Germanium disulfide

ges2

289

CSe₂

Carbon diselenide

cse2

290

SCTe

Carbon sulfide Telluride

scte

291

AsO₂

Aresenic dioxide

aso2

292

SeO₂

Selenium dioxide

seo2

293

SeO₂⁺

Selenium dioxide cation

seo2+

294

TeO₂

Tellurium Dioxide

teo2

295

CS₂H⁺

Carbon disulfide, protonated

cs2h+

296

HNNO

nitrosoazane

hnno

297

CH₃CO^-

Acetyl anion

ch3co-

298

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

299

H₂OH₂CO

water formaldehyde dimer

h2oh2co

300

CH₃SeCH₃

dimethylselenide

dmse

301

CH₃OHH₂O

methanol water dimer

ch3ohh2o

302

H₂OCH₃OH

water methanol dimer

h2och3oh

303

CuF₂

Copper difluoride

cuf2

304

ZnF₂

Zinc difluoride

znf2

305

BrCN

Cyanogen bromide

brcn

306

ICN

Cyanogen iodide

icn

307

CaCl₂

Calcium Chloride

cacl2

308

ZnCl₂

Zinc dichloride

zncl2

309

BeBr₂

Beryllium bromide

bebr2

310

CaBr₂

Calcium dibromide

cabr2

311

CaF₂

Calcium difluoride

caf2

312

BrNO

Nitrosyl bromide

brno

313

INO

Nitrosyl iodide

ino

314

GeF₂

Germanium difluoride

gef2

315

GeCl₂

Germanium dichloride

gecl2

316

CBr₂

dibromomethylene

cbr2

317

FOO

Dioxygen monofluoride radical

foo

318

BrOO

Bromine dioxide

broo

319

OBrO

Bromine dioxide radical

obro

320

SeF₂

Selenium difluoride

sef2

321

BrOCl

Bromine hypochlorite

brocl

322

SeCl₂

Selenium Dichloride

secl2

323

SBr₂

Sulfur dibromide

sbr2

324

SeBr₂

Selenium dibromide

sebr2

325

BrOBr

Bromine oxide

brobr

326

Br₃^-

tribromide anion

br3-

327

I₃^-

triiodide

i3-

328

HCCBr

bromoacetylene

hccbr

329

CHBr₂

dibromomethyl radical

chbr2

330

CH₂BrF

Methane, bromofluoro-

ch2fbr

331

CH₂BrCl

Methane, bromochloro-

ch2clbr

332

CH₂FI

fluoroiodomethane

ch2fi

333

CH₂Br₂

dibromomethane

ch2br2

334

CH₂ClI

chloroiodomethane

ch2cli

335

CH₂BrI

bromoiodomethane

ch2bri

336

CH₂I₂

Diiodomethane

ch2i2

337

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

338

CH₂CHF⁺

fluoroethene cation

ch2chf+

339

C₂H₃Br

vinyl bromide

c2h3br

340

C₂H₃I

Vinyl iodide

c2h3i

341

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

342

C₂H₅Br

Ethyl bromide

etbr

343

C₂H₅I

Ethyl iodide

c2h5i

344

KrF₂

Krypton difluoride

krf2

345

XeF₂

Xenon difluoride

xef2

346

B(CH₃)₃

trimethylborane

bme3

347

SiH(CH₃)₃

trimethylsilane

trimsi

348

As₄

Arsenic tetramer

as4

349

C₃H₇N

Azetidine

azet

350

As(CH₃)₃

trimethyl arsine

tmas

351

Li₂O₂

dilithium dioxide

li2o2

352

K₂O₂

dipotassium dioxide

k2o2

353

SeO₃

selenium trioxide

seo3

354

TeO₃

Tellurium trioxide

teo3

355

C₂H₂CO

cyclopropenone

c2h2co

356

HCCCHO

2-propynal

hcccho

357

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

358

H₂CS₃

thiocarbonic acid

h2cs3

359

C₂H₃NO

Nitrosoethylene

c2h3no

360

C₃H₄O

2-Propyn-1-ol

c107197

361

C₃H₄O

Methylketene

c6004440

362

NH₂CONH₂⁺

Urea cation

urea+

363

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

364

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

365

HCOOHH₂O

Formic acid water dimer

hcoohh2o

366

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

367

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

368

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

369

Na₂F₂

Sodium Fluoride Dimer

na2f2

370

BrONO

Bromine nitrite

brono

371

COBr₂

Carbonic dibromide

cobr2

372

ScF₃

Scandium trifluoride

ScF3

373

GaF₃

Gallium trifluoride

gaf3

374

GaCl₃

Gallium trichloride

gacl3

375

BBr₃

Boron tribromide

bbr3

376

AlBr₃

Aluminum Bromide

albr3

377

ClO₃

Chlorine trioxide

clo3

378

BrO₃^-

Bromate anion

bro3-

379

CBr₃

tribromomethyl radical

cbr3

380

SeOCl₂

selenium oxychloride

seocl2

381

AsF₃

Arsenic trifluoride

asf3

382

SbF₃

Antimony Trifluoride

sbf3

383

AsCl₃

Arsenous trichloride

ascl3

384

SbCl₃

Antimony Trichloride

sbcl3

385

NBr₃

Nitrogen Tribromide

nbr3

386

PBr₃

Phosphorus tribromide

pbr3

387

AsBr₃

Arsenic tribromide

asbr3

388

NI₃

Nitrogen triiodide

ni3

389

PI₃

Phosphorus triiodide

pi3

390

BrF₃

Bromine trifluoride

brf3

391

IF₃

iodone trifluoride

if3

392

CHBrF₂

Methane, bromodifluoro-

chbrf2

393

CHFClBr

fluorochlorobromomethane

chfclbr

394

CHBrCl₂

Methane, bromodichloro-

chbrcl2

395

CHF₂I

difluoroiodomethane

chf2i

396

CHBr₂F

dibromofluoromethane

chbr2f

397

CHFClI

fluorochloroiodomethane

chfcli

398

CHCl₂I

dichloroiodomethane

chcl2i

399

CHClBr₂

Methane, dibromochloro-

chclbr2

400

CHBr₃

bromoform

chbr3

401

CHI₃

Iodoform

chi3

402

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

403

CHBrCHBr

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

chbrchbre

404

CHBrCHBr

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

chbrchbrz

405

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

406

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

407

CH₂CFCH₃

2-fluoropropene

2fpro

408

CH₃CH₂CH₂Br

n-propyl bromide

prbr

409

CH₃CHBrCH₃

i-propyl bromide

iprbr

410

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

411

C₅H₇

1,3-pentadienyl radical

pdyl

412

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

413

C₂H₃N₃

1H-1,2,4-Triazole

c288880

414

C₄H₅N

2H-pyrrole

pyrrole2

415

C₄H₅N

3H-pyrrole

pyrrole3

416

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

417

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

418

CaCO₃

Calcium Carbonate

caco3

419

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

420

H₂SeO₄

Selenic acid

h2seo4

421

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

422

C₄H₄O⁺

Furan cation

furan+

423

C₄H₄Se

selenophene

c4h4se

424

C₄H₈O

Furan, tetrahydro-

thf

425

C₄H₁₀O⁺

1-Butanol cation

butanol1+

426

BrONO₂

Bromine nitrate

brono2

427

TiCl₄

Titanium tetrachloride

ticl4

428

TiF₄

Titanium tetrafluoride

tif4

429

CF₃Br

Bromotrifluoromethane

cf3br

430

GeF₄

Germanium tetrafluoride

gef4

431

CCl₄⁺

Carbon tetrachloride cation

ccl4+

432

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

433

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

434

CF₃I

trifluoroiodomethane

cf3i

435

CBrCl₃

Methane, bromotrichloro-

cbrcl3

436

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

437

GeCl₄

Germanium Tetrachloride

gecl4

438

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

439

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

440

CCl₃I

trichloroiodomethane

ccl3i

441

CFBr₃

fluorotribromomethane

cfbr3

442

CFClBrI

fluorochlorobromoiodomethane

cfclbri

443

CBr₃Cl

tribromochloromethane

cbr3cl

444

CF₂I₂

difluorodiiodomethane

cf2i2

445

CBr₄

Carbon tetrabromide

cbr4

446

CCl₂I₂

dichlorodiiodomethane

ccl2i2

447

SiBr₄

Silicon tetrabromide

sibr4

448

CBr₃I

tribromoiododmethane

cbr3i

449

GeBr₄

Germanium tetrabromide

gebr4

450

CI₄

tetraiodomethane

ci4

451

SiI₄

silicon tetraiodide

sii4

452

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

453

CHClCCHCl

1,3-dichloroallene

chclcchcl

454

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

455

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

456

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

457

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

458

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

459

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

460

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

461

C₄H₉F

1-fluorobutane

butaf1

462

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

463

XeF₄

Xenon tetrafluoride

xef4

464

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

465

C₆H₆⁺

Benzene cation

c6h6+

466

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

467

C₆H₁₂

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

dmcb12t

468

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

469

C₆H₁₂

3-methylenepentane

c760214

470

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

471

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

472

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

473

C₅H₅N

E-2,4-pentadienenitrile

bdcn

474

Li₂CO₃

Lithium Carbonate

li2co3

475

C₄H₄O₂

2(5H)-Furanone

furanone

476

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

477

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

478

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

479

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

480

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

481

CH₃CH(NH₂)COOH

Alanine

alanine

482

NH₂CH₂CH₂COOH

β–alanine

betaalanine

483

C₅H₁₂O

3-Pentanol

pentan3ol

484

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

485

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

486

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

487

C₂FCl₃

fluorotrichloroethene

c2fcl3

488

C₂Br₄

tetrabromoethene

c2br4

489

AsF₅

Arsenic pentafluoride

asf5

490

SbCl₅

Antimony pentachloride

sbcl5

491

BrF₅

bromine pentafluoride

brf5

492

IF₅

pentafluoroiodine

if5

493

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

494

C₄H₈Cl₂

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

c2211678

495

C₇H₈

cycloheptatriene

cht

496

C₇H₈

Quadricyclane

qucy

497

C₆H₇N

2-Methylpyridine

498

C₆H₁₃N

cyclohexanamine

cham

499

C₅H₅NO

2(1H)-Pyridinone

c72762006

500

C₅H₅NO

2(3H)-Pyridinone

c9000048

501

C₅H₅NO

2(5H)-Pyridinone

c9000037

502

C₅H₅NO

2-Pyridinol

c109104

503

C₅H₅NO

3(2H)-Pyridinone

c9000004

504

C₅H₅NO

3(4H)-Pyridinone

c9000026

505

C₅H₅NO

3(6H)-Pyridinone

c9000015

506

C₅H₅NO

3-Pyridinol

c109002

507

C₅H₅NO

4(1H)-Pryidinone

c9000060

508

C₅H₅NO

4(3H)-Pryidinone

c9000059

509

C₅H₅NO

4-Pyridinol

c626642

510

C₆H₆O

2,4-Cyclohexadienone

c24599573

511

C₆H₅SH

Benzenethiol

phsh

512

C₄H₈O₂S

Sulfolane

sulfolane

513

CH(C₂H₃)₃

trivinyl methane

tvm

514

C₆H₁₂O

hexanal

c6h12o

515

CF₃COCl

trifluoroacetyl chloride

cf3cocl

516

SeF₆

Selenium hexafluoride

sef6

517

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

518

CF₃CHCl₂

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

cf3chcl2

519

CHCl₂CClF₂

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

chcl2cclf2

520

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

521

C₆H₅Br

bromobenzene

bzbr

522

CH₃C₆H₄CH₃

meta-xylene

mxylene

523

CH₃C₆H₄CH₃

paraxylene

pxylene

524

C₈H₁₈

Octane

c8h18

525

C₄O₄^--

squarate dianion

c4o4--

526

C₄H₄N₂O₂

Uracil

uracil

527

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

528

CF₃CCl₃

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

cf3ccl3

529

IF₇

Iodine heptafluoride

if7

530

C₆H₄F₂

metadifluorobenzene

mdfb

531

Fe(CO)₅

Iron pentacarbonyl

ipc

532

Fe(C₅H₅)₂

ferrocene

fecp2

533

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

534

C₁₂H₈

Acenaphthylene

acenaph

535

C₁₄H₁₀

Phenanthrene

phenanthrene

536

C₁₈H₁₂

Tetracene

tetracene

	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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