CCCBDB List of Species with completed calculations

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List of which calculations are completed at HF /CEP-121G*

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count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
11	He	Helium atom	¹S	K_h
12	He	Helium atom
13	He^-	Helium atom anion	²S	K_h
14	He⁺	Helium atom cation	²S	K_h
15	HeH⁺	Helium hydride cation	¹Σ	C_∞v
16	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
17	Li	Lithium atom	²S	K_h
18	Li^-	Lithium atom anion	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH^-	lithium hydride anion	²Σ	C_∞v
23	LiH⁺	lithium hydride cation	²Σ	C_∞v
24	NaH	sodium hydride	¹Σ	C_∞v
25	NaH^-	sodium hydride anion	²Σ	C_∞v
26	NaH⁺	sodium hydride cation	²Σ	C_∞v
27	Be	Beryllium atom	¹S	K_h
28	Be^-	Beryllium atom anion	²P	K_h
29	Be⁺	Beryllium atom cation	²S	K_h
30	Mg	Magnesium atom	¹S	K_h
31	Mg^-	Magnesium atom anion	²P	K_h
32	Mg⁺	Magnesium atom cation	²S	K_h
33	BeH	beryllium monohydride	²Σ	C_∞v
34	BeH^-	berylium monohydride anion	¹Σ	C_∞v
35	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
36	MgH	magnesium monohydride	²Σ	C_∞v
37	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
38	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
39	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
40	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
41	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
42	BeH₂⁺	Beryllium dihydride cation
43	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
44	B	Boron atom	²P	K_h
45	B	Boron atom	⁴P	K_h
46	B^-	Boron atom anion	³P	K_h
47	B⁺	Boron atom cation	¹S	K_h
48	Al	Aluminum atom	²P	K_h
49	Al^-	Aluminum atom anion	³P	K_h
50	Al⁺	Aluminum atom cation	¹S	K_h
51	BH	Boron monohydride	¹Σ	C_∞v
52	BH	Boron monohydride	³Π	C_∞v
53	BH^-	boron monohydride anion	²Π	C_∞v
54	BH^-	boron monohydride anion	⁴Σ	C_∞v
55	BH⁺	boron monohydride cation	²Σ	C_∞v
56	AlH	aluminum monohydride	¹Σ	C_∞v
57	AlH^-	aluminum monohydride anion	²Π	C_∞v
58	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
59	BH₂	boron dihydride	²A₁	C_2v
60	BH₂^-	boron dihydride anion	³B₁	C_2v
61	BH₂^-	boron dihydride anion	¹A₁	C_2v
62	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
63	AlH₂	aluminum dihydride	²A₁	C_2v
64	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
65	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
66	BH₃	boron trihydride	¹A₁^'	D_3h
67	BH₃^-	boron trihydride anion	²A₂^"	D_3h
68	BH₃⁺	boron trihydride cation	²E^'	D_3h
69	BH₃⁺	boron trihydride cation	²B₂	C_2v
70	BH₃⁺	boron trihydride cation		C_2v
71	AlH₃	aluminum trihydride	¹A₁^'	D_3h
72	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
73	AlH₃^-	aluminum trihydride anion		C_3v
74	AlH₃⁺	aluminum trihydride cation	²E	D_3h
75	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
76	BH₄	borohydride	²B₂	C_2v
77	BH₄^-	borohydride anion	¹A₁	T_d
78	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
79	C	Carbon atom	³P₀	K_h
80	C	Carbon atom	³P₁	K_h
81	C^-	Carbon atom anion	⁴S	K_h
82	C^-	Carbon atom anion	²D	K_h
83	C⁺	Carbon atom cation	²P	K_h
84	Si	Silicon atom	³P	K_h
85	Si	Silicon atom	¹S	K_h
86	Si^-	Silicon atom anion	⁴S	K_h
87	Si⁺	Silicon atom cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	CH	Methylidyne	⁴Σ^-	C_∞v
90	CH^-	methylidyne anion	³Σ	C_∞v
91	CH⁺	Methylidyne cation	¹Σ	C_∞v
92	SiH	Silylidyne	²Π	C_∞v
93	SiH^-	silicon monohydride anion	³Σ	C_∞v
94	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
95	CH₂	Methylene	³B₁	C_2v
96	CH₂	Methylene	³Σ_G	D_∞h
97	CH₂	Methylene	¹A₁	C_2v
98	CH₂^-	methylene anion	²B₁	C_2v
99	CH₂⁺	methylene cation	²A₁	C_2v
100	CH₂⁺	methylene cation	²Π	D_∞h
101	SiH₂	silicon dihydride	¹A₁	C_2v
102	SiH₂	silicon dihydride	³B₁	C_2v
103	SiH₂^-	silicon dihydride anion	²B₁	C_2v
104	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
105	CH₃	Methyl radical	²A₁	D_3h
106	CH₃^-	methyl anion	¹A₁	C_3v
107	CH₃⁺	methyl cation	¹A₁^'	D_3h
108	SiH₃	Silyl radical	²A₁	C_3v
109	SiH₃^-	Silyl anion	¹A₁	C_3v
110	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
111	CD₄	methane-d4	¹A₁	T_d
112	CH₂D₂	methane-d2	¹A₁	C_2v
113	CH₃D	methane-d	¹A₁	C_3v
114	CH₄	Methane	¹A₁	T_d
115	CH₄^-	Methane anion	²A₁	T_d
116	CH₄^-	Methane anion	²A₁	C_3v
117	CH₄⁺	Methane cation	²B₁	C_2v
118	CH₄⁺	Methane cation	²T₂	T_d
119	CH₄⁺	Methane cation	²B₂	D_2d
120	CHD₃	methane-d3	¹A₁	C_3v
121	SiH₂D₂	silane-d2
122	SiH₄	Silane	¹A₁	T_d
123	SiH₅⁺	Silane, protonated
124	N	Nitrogen atom	⁴S	K_h
125	N^-	Nitrogen atom anion	³S	K_h
126	N⁺	Nitrogen atom cation	³P	K_h
127	P	Phosphorus atom	⁴S	K_h
128	P^-	Phosphorus atom anion	³P	K_h
129	P⁺	Phosphorus atom cation	³P	K_h
130	NH	Imidogen	³Σ^-	C_∞v
131	NH	Imidogen	¹Σ⁺	C_∞v
132	NH^-	Imidogen anion	²Π	C_∞v
133	NH⁺	imidogen cation	²Π	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	PH	phosphorus monohydride	¹Δ	C_∞v
136	PH^-	phosphorus monohydride anion	²Π	C_∞v
137	PH⁺	phosphorus monohydride cation	²Π	C_∞v
138	ND₂	Amidogen-d2	²B₁	C_2v
139	NH₂	Amino radical	²B₁	C_2v
140	NH₂^-	amino anion	¹A₁	C_2v
141	NH₂⁺	Amino cation	³B₁	C_2v
142	NH₂⁺	Amino cation	¹A₁	C_2v
143	PH₂	Phosphino radical	²B₁	C_2v
144	PH₂^-	Phosphino anion	¹A₁	C_2v
145	PH₂⁺	Phosphino cation	¹A₁	C_2v
146	ND₃	Ammonia-d3	¹A₁	C_3v
147	NH₃	Ammonia	¹A₁	C_3v
148	NH₃^-	Ammonia anion	²A₁	C_3v
149	NH₃⁺	ammonia cation	²A₂^"	D_3h
150	PH₃	Phosphine	¹A₁	C_3v
151	PH₃⁺	Phosphine cation	²A₁	C_3v
152	NH₄	Ammonium radical
153	NH₄⁺	ammonium cation	¹A₁	T_d
154	PH₄	Phosphoranyl radical
155	PH₄⁺	phosphonium cation
156	O	Oxygen atom	³S	K_h
157	O^-	Oxygen atom anion	²P	K_h
158	O⁺	Oxygen atom cation	⁴S	K_h
159	S	Sulfur atom	³P	K_h
160	S	Sulfur atom
161	S^-	Sulfur atom anion	²P	K_h
162	S⁺	Sulfur atom cation	⁴S	K_h
163	DO	Hydroxyl-d	²Π	C_∞v
164	OH	Hydroxyl radical	²Π	C_∞v
165	OH^-	hydroxide anion	¹Σ	C_∞v
166	OH⁺	hydoxyl cation	³Σ	C_∞v
167	OH⁺	hydoxyl cation	¹Σ	C_∞v
168	DS	Mercapto-d	²Π	C_∞v
169	HS	Mercapto radical	²Π	C_∞v
170	HS^-	mercapto anion	¹Σ	C_∞v
171	HS⁺	sulfur monohydride cation	³Σ	C_∞v
172	D₂O	Deuterium oxide	¹A₁	C_2v
173	H₂O	Water	¹A₁	C_2v
174	H₂O^-	water anion	²A₁	C_2v
175	H₂O^-	water anion	²A^'	C_s
176	H₂O⁺	water cation	²B₁	C_2v
177	HDO	Water-d1	¹A₁	C_2v
178	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
179	H₂S	Hydrogen sulfide	¹A₁	C_2v
180	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
181	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
182	H₃O⁺	hydronium cation	¹A₁	C_3v
183	H₃S⁺	Sulfonium cation	¹A₁	C_3v
184	F	Fluorine atom	²P	K_h
185	F^-	Fluorine atom anion	¹S	K_h
186	F⁺	Fluorine atom cation	³S	K_h
187	F⁺	Fluorine atom cation	¹D	K_h
188	Cl	Chlorine atom	²P	K_h
189	Cl^-	Chlorine atom anion	¹S	K_h
190	Cl⁺	Chlorine atom cation	³P	K_h
191	Cl⁺	Chlorine atom cation	¹D	K_h
192	DF	Hydrofluoric acid-d	¹Σ	C_∞v
193	HF	Hydrogen fluoride	¹Σ	C_∞v
194	HF^-	hydrogen fluoride anion	²Σ	C_∞v
195	HF⁺	hydrogen fluoride cation	²Π	C_∞v
196	DCl	Hydrochloric acid-d	¹Σ	C_∞v
197	HCl	Hydrogen chloride	¹Σ	C_∞v
198	HCl^-	hydrogen chloride anion	²Σ	C_∞v
199	HCl⁺	hydrogen chloride cation	²Π	C_∞v
200	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
201	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
202	Ne	Neon atom	¹S	K_h
203	Ar	Argon atom	¹S	K_h
204	HeLi⁺	Helium Lithium cation
205	Li₂	Lithium diatomic	¹Σ_g	D_∞v
206	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
207	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
208	NaLi	lithium sodium	¹Σ	C_∞v
209	NaLi^-	lithium sodium anion	²Σ	C_∞v
210	NaLi⁺	lithium sodium cation	²Σ	C_∞v
211	Na₂	Sodium diatomic	¹Σ_g	D_∞h
212	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
213	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
214	LiBe	Lithium Beryllium	²Σ	C_∞v
215	LiMg	Lithium magnesium	²Σ	C_∞v
216	NaBe	Sodium Beryllium	²Σ	C_∞v
217	NaMg	Sodium Magnesium	²Σ	C_∞v
218	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
219	Be₂	Beryllium diatomic	³Π_g	D_∞h
220	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
221	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
222	BeMg	Beryllium Magnesium	¹Σ	C_∞v
223	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
224	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
225	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
226	LiB	Lithium boride	³Π	C_∞v
227	LiAl	Lithium Aluminum
228	NaAl	Sodium aluminum	¹Σ	C_∞v
229	BeB	Beryllium monoboride	²Π	C_∞v
230	B₂	Boron diatomic	³Σ_g	D_∞h
231	B₂	Boron diatomic	¹Σ_g	D_∞h
232	B₂	Boron diatomic	⁵Σ_u	D_∞h
233	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
234	B₂⁺	Boron diatomic cation	²Π	D_∞h
235	BAl	Boron Aluminum	³Σ	C_∞v
236	Al₂	Aluminum diatomic	³Σ_g	D_∞h
237	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
238	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
239	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
240	HBBH	Diborane(2)	³Σ_G	D_∞h
241	LiBH₄	Lithium borohydride	¹A₁	C_3v
242	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
243	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
244	B₂H₆	Diborane	¹A_g	D_2h
245	B₂H₆⁺	Diborane cation
246	LiC	Lithium Carbide	⁴Σ	C_∞v
247	BeC	Beryllium Carbide	³Σ^-	C_∞v
248	BeC	Beryllium Carbide
249	BC	boron monocarbide	⁴Σ^-	C_∞v
250	BC	boron monocarbide	²Π	C_∞v
251	BC^-	boron monocarbide anion	³Π_u	C_∞v
252	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
253	BC⁺	boron monocarbide cation	³Σ	C_∞v
254	BC⁺	boron monocarbide cation	¹Σ	C_∞v
255	AlC	Aluminum carbide	⁴Σ	C_∞v
256	BSi	Boron silicide	⁴Σ	C_∞v
257	BSi	Boron silicide	²Σ	C_∞v
258	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
259	C₂	Carbon diatomic	³Π_u	D_∞h
260	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
261	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
262	C₂⁺	carbon diatomic cation	²Π	D_∞h
263	SiC	silicon monocarbide	³Σ	C_∞v
264	SiC	silicon monocarbide	¹Σ	C_∞v
265	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
266	SiC⁺	silicon monocarbide cation	²Π	C_∞v
267	Si₂	Silicon diatomic	³Σ_g	D_∞h
268	Si₂	Silicon diatomic	¹Σ_g	D_∞h
269	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
270	Si₂⁺	silcon diatomic cation	²Π	D_∞h
271	C₂H	Ethynyl radical	²Σ	C_∞v
272	C₂H^-	Ethynyl anion	¹Σ	C_∞v
273	C₂H⁺	Ethynyl cation	³Π	C_∞v
274	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
275	C₂H₂	Acetylene	¹Σ_g	D_∞h
276	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
277	C₂H₂⁺	acetylene cation
278	CCH₂	vinylidene	¹A₁	C_2v
279	CCH₂	vinylidene	³B₂	C_2v
280	H₂CC^-	vinylidene anion
281	HCCH^-	acetylene anion
282	HCCH^-	acetylene anion
283	Si₂H₂	disilyne
284	Si₂H₂	disilyne
285	Si₂H₂	disilyne
286	Si₂H₂	disilyne
287	CH₃Li	methyl lithium	¹A₁	C_3v
288	CH₂BH	methyleneborane	¹A₁	C_2v
289	C₂H₃	vinyl	²A^'	C_s
290	C₂H₃^-	vinyl anion	¹A^'	C_s
291	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
292	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
293	C₂H₄	Ethylene	¹A_g	D_2h
294	C₂H₄^-	Ethylene anion	²B_2g	D_2h
295	C₂H₄^-	Ethylene anion	²A_g	C_2h
296	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
297	C₂H₄⁺	Ethylene cation	²B₃	D₂
298	CH₃CH	methylmethylene	³A^"	C_s
299	CH₂SiH₂	silaethylene	¹A₁	C_2v
300	Si₂H₄	Disilene
301	Si₂H₄	Disilene
302	Si₂H₄	Disilene
303	CH₃BH₂	methylborane	¹A^'	C_s
304	C₂H₅	Ethyl radical	²A^'	C_s
305	C₂H₅^-	Ethyl anion	¹A^'	C_s
306	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
307	C₂H₆	Ethane	¹A_1g	D_3d
308	C₂H₆	Ethane	¹A₁^'	D_3h
309	C₂H₆⁺	ethane cation	²B_g	C_2h
310	C₂H₆⁺	ethane cation	²A_g	C_i
311	CH₃SiH₃	methyl silane	¹A₁	C₃
312	Si₂H₆	disilane	¹E_u	D_3d
313	C₂H₇⁺	Ethane, protonated	¹A	C₂
314	LiN	Lithium Nitride	³Σ	C_∞v
315	LiN	Lithium Nitride	¹Σ	C_∞v
316	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
317	LiP	Lithium monophosphide
318	LiP	Lithium monophosphide
319	BeN	Beryllium mononitride	⁴Σ	C_∞v
320	BeN	Beryllium mononitride	²Π	C_∞v
321	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
322	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
323	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
324	MgN	Magnesium Nitride
325	MgN	Magnesium Nitride
326	BN^-	boron nitride anion	²Σ	C_∞v
327	AlN^-	aluminum mononitride anion	²Σ	C_∞v
328	AlN⁺	aluminum mononitride cation	²Π	C_∞v
329	BP	Boron monophosphide	³Π	C_∞v
330	BP	Boron monophosphide	¹Σ	C_∞v
331	AlP	Aluminum monophosphide	³Σ	C_∞v
332	AlP	Aluminum monophosphide	³Π	C_∞v
333	AlP	Aluminum monophosphide	¹Σ	C_∞v
334	BN	boron nitride	³Π	C_∞v
335	BN	boron nitride	¹Σ	C_∞v
336	BN⁺	boron nitride cation	²Π	C_∞v
337	AlN	Aluminum nitride	³Π_i	C_∞v
338	AlN	Aluminum nitride	¹Σ	C_∞v
339	CN	Cyano radical	²Σ	C_∞v
340	CN^-	cyanide anion	¹Σ	C_∞v
341	CN⁺	Cyano cation	¹Σ	C_∞v
342	CP	Carbon monophosphide	²Σ	C_∞v
343	CP^-	carbon monophosphide anion	¹Σ	C_∞v
344	CP⁺	carbon monophosphide cation	³Σ	C_∞v
345	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
346	SiN	Silicon nitride	²Σ	C_∞v
347	SiN^-	silicon mononitride anion	¹Σ	C_∞v
348	SiN⁺	silicon mononitride cation	³Π	C_∞v
349	SiP	Silicon monophosphide	²Π	C_∞v
350	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
351	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
352	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
353	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
354	N₂	Nitrogen diatomic
355	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
356	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
357	PN	Phosphorus mononitride	¹Σ	C_∞v
358	PN^-	phosphorus nitride anion	²Π	C_∞v
359	PN⁺	phosphorus nitride cation	²Π	C_∞v
360	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
361	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
362	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
363	HNB	hydrogen nitrogen boron	²Σ	C_∞v
364	HNC	hydrogen isocyanide	¹Σ	C_∞v
365	HCN	Hydrogen cyanide	¹Σ	C_∞v
366	HCN^-	Hydrogen cyanide anion	²A^'	C_s
367	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
368	HNC⁺	hydrogen isocyanide cation
369	HCP	Phosphaethyne	¹Σ	C_∞v
370	HCP⁺	Phosphaethyne cation
371	NNH	Dinitrogen monohydride	²A^'	C_s
372	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
373	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
374	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
375	LiNH₂	lithium amide
376	HBNH	Boranimine	¹Σ	C_∞v
377	CNH₂	Aminomethylidyne radical	²B₂	C_2v
378	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
379	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
380	H₂CN⁺	hydrocyanonium cation	¹A₁	C_2v
381	HCNH	methyleneazane	²A^'	CS cis
382	HCNH	methyleneazane	²A^'	CS trans
383	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
384	H₂NN	Isodiazene
385	N₂H₂	(E)-diazene	¹A_g	C_2h
386	N₂H₂	(Z)-Diazene	¹A₁	C_2v
387	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
388	CH₂NH	Methanimine	¹A^'	C_s
389	CH₂NH⁺	Methanimine cation
390	CHNH₂	aminomethylene
391	CHNH₂⁺	Aminocarbene cation
392	CH₂PH	Phosphaethene	¹A^'	C_s
393	BH₂NH₂	Boranamine
394	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
395	N₂H₄	Hydrazine	¹A	C₂
396	N₂H₄⁺	hydrazine cation	²A_G	C_2h
397	P₂H₄	Diphosphine	¹A	C₂
398	CH₃NH₂	methyl amine	¹A^'	C_s
399	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
400	CH₃PH₂	Methyl phosphine	¹A^'	C_s
401	SiH₃NH₂	Silane, amino
402	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
403	BH₃PH₃	borane phosphine
404	BH₃NH₃	borane ammonia	¹A₁	C_3v
405	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
406	CH₃NH₃⁺	protonated methylamine	¹A₁	C_3v
407	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
408	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
409	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
410	N₂H₇⁺	ammonia ammonium dimer
411	LiO	lithium oxide	²Σ	C_∞v
412	LiO^-	lithium oxide anion	¹Σ	C_∞v
413	LiO^-	lithium oxide anion	³Σ	C_∞v
414	LiO⁺	lithium oxide cation	³Σ	C_∞v
415	LiO⁺	lithium oxide cation	¹Σ	C_∞v
416	LiS	Lithium monosulfide	²Π	C_∞v
417	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
418	NaO	sodium monoxide	²Σ	C_∞v
419	NaO^-	sodium oxide anion	¹Σ	C_∞v
420	NaO⁺	sodium oxide cation	³Σ	C_∞v
421	NaS	Sodium sulfide	²Π	C_∞v
422	BeO	beryllium oxide	¹Σ	C_∞v
423	BeO^-	Beryllium monoxide anion	²Σ	C_∞v
424	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
425	BeS	beryllium sulfide	¹Σ	C_∞v
426	MgO	magnesium oxide	¹Σ⁺	C_∞v
427	MgO^-	magnesium oxide anion	²Σ	C_∞v
428	MgO⁺	magnesium oxide cation	²Π	C_∞v
429	MgS	magnesium sulfide	¹Σ	C_∞v
430	MgS^-	magnesium sulfide anion	²Σ	C_∞v
431	MgS⁺	magnesium sulfide cation	²Π	C_∞v
432	BeS^-	Beryllium monosulfide anion	²Σ	C_∞v
433	BeS⁺	Beryllium monosulfide cation	²Π	C_∞v
434	BO	boron monoxide	²Σ	C_∞v
435	BO^-	boron monoxide anion	¹Σ	C_∞v
436	AlO	Aluminum monoxide	²Σ	C_∞v
437	AlO^-	Aluminum monoxide anion	¹Σ	C_∞v
438	AlO⁺	aluminum monoxide cation	¹Σ	C_∞v
439	BS	boron sulfide	²Σ	C_∞v
440	BS^-	boron monosulfide anion	¹Σ	C_∞v
441	BS⁺	boron monosulfide cation	¹Σ	C_∞v
442	AlS	Aluminum sulfide	²Σ	C_∞v
443	AlS^-	aluminum monosulfide anion	¹Σ	C_∞v
444	AlS⁺	aluminum monosulfide cation	¹Σ	C_∞v
445	BO⁺	boron monoxide cation	¹Σ	C_∞v
446	CO	Carbon monoxide	¹Σ	C_∞v
447	CO	Carbon monoxide	³Π	C_∞v
448	CO^-	carbon monoxide anion	²Π	C_∞v
449	CO⁺	carbon monoxide cation	²Σ	C_∞v
450	CS	carbon monosulfide	¹Σ	C_∞v
451	CS^-	carbon monosulfide anion	²Π	C_∞v
452	CS⁺	carbon monosulfide cation	²Σ	C_∞v
453	SiO	Silicon monoxide	¹Σ	C_∞v
454	SiO^-	silicon monoxide anion	²Π	C_∞v
455	SiO⁺	silicon monoxide cation	²Σ	C_∞v
456	SiS	silicon monosulfide	¹Σ	C_∞v
457	SiS^-	silicon monosulfide anion	²Π	C_∞v
458	SiS⁺	silicon monosulfide cation	²Σ	C_∞v
459	NO	Nitric oxide	²Π	C_∞v
460	NO^-	nitric oxide anion	³Σ	C_∞v
461	NO^-	nitric oxide anion	¹Δ	C_∞v
462	NO⁺	nitric oxide cation	¹Σ	C_∞v
463	NS	Mononitrogen monosulfide	²Π	C_∞v
464	NS^-	nitrogen sulfide anion	³Σ	C_∞v
465	NS^-	nitrogen sulfide anion	¹Σ	C_∞v
466	NS⁺	nitrogen sulfide cation	¹Σ	C_∞v
467	PO	Phosphorus monoxide	²Π	C_∞v
468	PO^-	phosphorus monoxide anion	³Σ	C_∞v
469	PO⁺	phosphorus monoxide cation	¹Σ	C_∞v
470	PS	phosphorus sulfide	²Σ	C_∞v
471	PS^-	phosphorus monosulfide anion	³Σ	C_∞v
472	PS^-	phosphorus monosulfide anion	¹Σ	C_∞v
473	PS⁺	phosphorus monosulfide cation	¹Σ	C_∞v
474	O₂	Oxygen diatomic	³Σ_g	D_∞h
475	O₂	Oxygen diatomic	¹Δ_g	D_∞h
476	O₂^-	oxygen diatomic anion	²Π	D_∞h
477	O₂^--	dioxygen dianion
478	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
479	SO	Sulfur monoxide	³Σ	C_∞v
480	SO	Sulfur monoxide	¹Σ	C_∞v
481	SO^-	sulfur monoxide anion	²Π	C_∞v
482	SO⁺	sulfur monoxide cation	²Π	C_∞v
483	S₂	Sulfur diatomic	³Σ_g	D_∞h
484	S₂	Sulfur diatomic	¹Σ	D_∞h
485	S₂^-	sulfur diatomic anion	²Π	D_∞h
486	S₂⁺	sulfur diatomic cation	²Π	D_∞h
487	LiOH	lithium hydroxide	¹Σ	C_∞v
488	NaOH	sodium hydroxide	¹Σ	C_∞v
489	BeOH	beryllium monohydroxide	²A^'	C_s
490	BeOH	beryllium monohydroxide	²Σ	C_∞v
491	MgOH	magnesium hydroxide	²A^'	C_s
492	HBO	Boron hydride oxide	¹Σ	C_∞v
493	HBS	hydrogen boron sulfide	¹Σ	C_∞v
494	COH	Hydroxymethylidyne
495	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
496	HCO	Formyl radical	²A^'	C_s
497	HCO^-	formyl anion	¹A^'	C_s
498	HCO⁺	Formyl cation	¹Σ	C_∞v
499	HCS	Thioformyl radical	²A^'	C_s
500	HCS^-	Thioformyl anion	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

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

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

100

CH₂⁺

methylene cation

²Π

D_∞h

101

SiH₂

silicon dihydride

¹A₁

C_2v

102

SiH₂

silicon dihydride

³B₁

C_2v

103

SiH₂^-

silicon dihydride anion

²B₁

C_2v

104

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

105

CH₃

Methyl radical

²A₁

D_3h

106

CH₃^-

methyl anion

¹A₁

C_3v

107

CH₃⁺

methyl cation

¹A₁^'

D_3h

108

SiH₃

Silyl radical

²A₁

C_3v

109

SiH₃^-

Silyl anion

¹A₁

C_3v

110

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

111

CD₄

methane-d4

¹A₁

T_d

112

CH₂D₂

methane-d2

¹A₁

C_2v

113

CH₃D

methane-d

¹A₁

C_3v

114

CH₄

Methane

¹A₁

T_d

115

CH₄^-

Methane anion

²A₁

T_d

116

CH₄^-

Methane anion

²A₁

C_3v

117

CH₄⁺

Methane cation

²B₁

C_2v

118

CH₄⁺

Methane cation

²T₂

T_d

119

CH₄⁺

Methane cation

²B₂

D_2d

120

CHD₃

methane-d3

¹A₁

C_3v

121

SiH₂D₂

silane-d2

122

SiH₄

Silane

¹A₁

T_d

123

SiH₅⁺

Silane, protonated

124

Nitrogen atom

⁴S

K_h

125

N^-

Nitrogen atom anion

³S

K_h

126

N⁺

Nitrogen atom cation

³P

K_h

127

Phosphorus atom

⁴S

K_h

128

P^-

Phosphorus atom anion

³P

K_h

129

P⁺

Phosphorus atom cation

³P

K_h

130

Imidogen

³Σ^-

C_∞v

131

Imidogen

¹Σ⁺

C_∞v

132

NH^-

Imidogen anion

²Π

C_∞v

133

NH⁺

imidogen cation

²Π

C_∞v

134

phosphorus monohydride

³Σ^-

C_∞v

135

phosphorus monohydride

¹Δ

C_∞v

136

PH^-

phosphorus monohydride anion

²Π

C_∞v

137

PH⁺

phosphorus monohydride cation

²Π

C_∞v

138

ND₂

Amidogen-d2

²B₁

C_2v

139

NH₂

Amino radical

²B₁

C_2v

140

NH₂^-

amino anion

¹A₁

C_2v

141

NH₂⁺

Amino cation

³B₁

C_2v

142

NH₂⁺

Amino cation

¹A₁

C_2v

143

PH₂

Phosphino radical

²B₁

C_2v

144

PH₂^-

Phosphino anion

¹A₁

C_2v

145

PH₂⁺

Phosphino cation

¹A₁

C_2v

146

ND₃

Ammonia-d3

¹A₁

C_3v

147

NH₃

Ammonia

¹A₁

C_3v

148

NH₃^-

Ammonia anion

²A₁

C_3v

149

NH₃⁺

ammonia cation

²A₂^"

D_3h

150

PH₃

Phosphine

¹A₁

C_3v

151

PH₃⁺

Phosphine cation

²A₁

C_3v

152

NH₄

Ammonium radical

153

NH₄⁺

ammonium cation

¹A₁

T_d

154

PH₄

Phosphoranyl radical

155

PH₄⁺

phosphonium cation

156

Oxygen atom

³S

K_h

157

O^-

Oxygen atom anion

²P

K_h

158

O⁺

Oxygen atom cation

⁴S

K_h

159

Sulfur atom

³P

K_h

160

Sulfur atom

161

S^-

Sulfur atom anion

²P

K_h

162

S⁺

Sulfur atom cation

⁴S

K_h

163

Hydroxyl-d

²Π

C_∞v

164

Hydroxyl radical

²Π

C_∞v

165

OH^-

hydroxide anion

¹Σ

C_∞v

166

OH⁺

hydoxyl cation

³Σ

C_∞v

167

OH⁺

hydoxyl cation

¹Σ

C_∞v

168

Mercapto-d

²Π

C_∞v

169

Mercapto radical

²Π

C_∞v

170

HS^-

mercapto anion

¹Σ

C_∞v

171

HS⁺

sulfur monohydride cation

³Σ

C_∞v

172

D₂O

Deuterium oxide

¹A₁

C_2v

173

H₂O

Water

¹A₁

C_2v

174

H₂O^-

water anion

²A₁

C_2v

175

H₂O^-

water anion

²A^'

C_s

176

H₂O⁺

water cation

²B₁

C_2v

177

HDO

Water-d1

¹A₁

C_2v

178

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

179

H₂S

Hydrogen sulfide

¹A₁

C_2v

180

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

181

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

182

H₃O⁺

hydronium cation

¹A₁

C_3v

183

H₃S⁺

Sulfonium cation

¹A₁

C_3v

184

Fluorine atom

²P

K_h

185

F^-

Fluorine atom anion

¹S

K_h

186

F⁺

Fluorine atom cation

³S

K_h

187

F⁺

Fluorine atom cation

¹D

K_h

188

Chlorine atom

²P

K_h

189

Cl^-

Chlorine atom anion

¹S

K_h

190

Cl⁺

Chlorine atom cation

³P

K_h

191

Cl⁺

Chlorine atom cation

¹D

K_h

192

Hydrofluoric acid-d

¹Σ

C_∞v

193

Hydrogen fluoride

¹Σ

C_∞v

194

HF^-

hydrogen fluoride anion

²Σ

C_∞v

195

HF⁺

hydrogen fluoride cation

²Π

C_∞v

196

DCl

Hydrochloric acid-d

¹Σ

C_∞v

197

HCl

Hydrogen chloride

¹Σ

C_∞v

198

HCl^-

hydrogen chloride anion

²Σ

C_∞v

199

HCl⁺

hydrogen chloride cation

²Π

C_∞v

200

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

201

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

202

Neon atom

¹S

K_h

203

Argon atom

¹S

K_h

204

HeLi⁺

Helium Lithium cation

205

Li₂

Lithium diatomic

¹Σ_g

D_∞v

206

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

207

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

208

NaLi

lithium sodium

¹Σ

C_∞v

209

NaLi^-

lithium sodium anion

²Σ

C_∞v

210

NaLi⁺

lithium sodium cation

²Σ

C_∞v

211

Na₂

Sodium diatomic

¹Σ_g

D_∞h

212

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

213

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

214

LiBe

Lithium Beryllium

²Σ

C_∞v

215

LiMg

Lithium magnesium

²Σ

C_∞v

216

NaBe

Sodium Beryllium

²Σ

C_∞v

217

NaMg

Sodium Magnesium

²Σ

C_∞v

218

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

219

Be₂

Beryllium diatomic

³Π_g

D_∞h

220

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

221

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

222

BeMg

Beryllium Magnesium

¹Σ

C_∞v

223

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

224

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

225

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

226

LiB

Lithium boride

³Π

C_∞v

227

LiAl

Lithium Aluminum

228

NaAl

Sodium aluminum

¹Σ

C_∞v

229

BeB

Beryllium monoboride

²Π

C_∞v

230

B₂

Boron diatomic

³Σ_g

D_∞h

231

B₂

Boron diatomic

¹Σ_g

D_∞h

232

B₂

Boron diatomic

⁵Σ_u

D_∞h

233

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

234

B₂⁺

Boron diatomic cation

²Π

D_∞h

235

BAl

Boron Aluminum

³Σ

C_∞v

236

Al₂

Aluminum diatomic

³Σ_g

D_∞h

237

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

238

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

239

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

240

HBBH

Diborane(2)

³Σ_G

D_∞h

241

LiBH₄

Lithium borohydride

¹A₁

C_3v

242

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

243

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

244

B₂H₆

Diborane

¹A_g

D_2h

245

B₂H₆⁺

Diborane cation

246

LiC

Lithium Carbide

⁴Σ

C_∞v

247

BeC

Beryllium Carbide

³Σ^-

C_∞v

248

BeC

Beryllium Carbide

249

boron monocarbide

⁴Σ^-

C_∞v

250

boron monocarbide

²Π

C_∞v

251

BC^-

boron monocarbide anion

³Π_u

C_∞v

252

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

253

BC⁺

boron monocarbide cation

³Σ

C_∞v

254

BC⁺

boron monocarbide cation

¹Σ

C_∞v

255

AlC

Aluminum carbide

⁴Σ

C_∞v

256

BSi

Boron silicide

⁴Σ

C_∞v

257

BSi

Boron silicide

²Σ

C_∞v

258

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

259

C₂

Carbon diatomic

³Π_u

D_∞h

260

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

261

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

262

C₂⁺

carbon diatomic cation

²Π

D_∞h

263

SiC

silicon monocarbide

³Σ

C_∞v

264

SiC

silicon monocarbide

¹Σ

C_∞v

265

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

266

SiC⁺

silicon monocarbide cation

²Π

C_∞v

267

Si₂

Silicon diatomic

³Σ_g

D_∞h

268

Si₂

Silicon diatomic

¹Σ_g

D_∞h

269

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

270

Si₂⁺

silcon diatomic cation

²Π

D_∞h

271

C₂H

Ethynyl radical

²Σ

C_∞v

272

C₂H^-

Ethynyl anion

¹Σ

C_∞v

273

C₂H⁺

Ethynyl cation

³Π

C_∞v

274

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

275

C₂H₂

Acetylene

¹Σ_g

D_∞h

276

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

277

C₂H₂⁺

acetylene cation

278

CCH₂

vinylidene

¹A₁

C_2v

279

CCH₂

vinylidene

³B₂

C_2v

280

H₂CC^-

vinylidene anion

281

HCCH^-

acetylene anion

282

HCCH^-

acetylene anion

283

Si₂H₂

disilyne

284

Si₂H₂

disilyne

285

Si₂H₂

disilyne

286

Si₂H₂

disilyne

287

CH₃Li

methyl lithium

¹A₁

C_3v

288

CH₂BH

methyleneborane

¹A₁

C_2v

289

C₂H₃

vinyl

²A^'

C_s

290

C₂H₃^-

vinyl anion

¹A^'

C_s

291

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

292

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

293

C₂H₄

Ethylene

¹A_g

D_2h

294

C₂H₄^-

Ethylene anion

²B_2g

D_2h

295

C₂H₄^-

Ethylene anion

²A_g

C_2h

296

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

297

C₂H₄⁺

Ethylene cation

²B₃

D₂

298

CH₃CH

methylmethylene

³A^"

C_s

299

CH₂SiH₂

silaethylene

¹A₁

C_2v

300

Si₂H₄

Disilene

301

Si₂H₄

Disilene

302

Si₂H₄

Disilene

303

CH₃BH₂

methylborane

¹A^'

C_s

304

C₂H₅

Ethyl radical

²A^'

C_s

305

C₂H₅^-

Ethyl anion

¹A^'

C_s

306

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

307

C₂H₆

Ethane

¹A_1g

D_3d

308

C₂H₆

Ethane

¹A₁^'

D_3h

309

C₂H₆⁺

ethane cation

²B_g

C_2h

310

C₂H₆⁺

ethane cation

²A_g

C_i

311

CH₃SiH₃

methyl silane

¹A₁

C₃

312

Si₂H₆

disilane

¹E_u

D_3d

313

C₂H₇⁺

Ethane, protonated

¹A

C₂

314

LiN

Lithium Nitride

³Σ

C_∞v

315

LiN

Lithium Nitride

¹Σ

C_∞v

316

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

317

LiP

Lithium monophosphide

318

LiP

Lithium monophosphide

319

BeN

Beryllium mononitride

⁴Σ

C_∞v

320

BeN

Beryllium mononitride

²Π

C_∞v

321

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

322

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

323

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

324

MgN

Magnesium Nitride

325

MgN

Magnesium Nitride

326

BN^-

boron nitride anion

²Σ

C_∞v

327

AlN^-

aluminum mononitride anion

²Σ

C_∞v

328

AlN⁺

aluminum mononitride cation

²Π

C_∞v

329

Boron monophosphide

³Π

C_∞v

330

Boron monophosphide

¹Σ

C_∞v

331

AlP

Aluminum monophosphide

³Σ

C_∞v

332

AlP

Aluminum monophosphide

³Π

C_∞v

333

AlP

Aluminum monophosphide

¹Σ

C_∞v

334

boron nitride

³Π

C_∞v

335

boron nitride

¹Σ

C_∞v

336

BN⁺

boron nitride cation

²Π

C_∞v

337

AlN

Aluminum nitride

³Π_i

C_∞v

338

AlN

Aluminum nitride

¹Σ

C_∞v

339

Cyano radical

²Σ

C_∞v

340

CN^-

cyanide anion

¹Σ

C_∞v

341

CN⁺

Cyano cation

¹Σ

C_∞v

342

Carbon monophosphide

²Σ

C_∞v

343

CP^-

carbon monophosphide anion

¹Σ

C_∞v

344

CP⁺

carbon monophosphide cation

³Σ

C_∞v

345

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

346

SiN

Silicon nitride

²Σ

C_∞v

347

SiN^-

silicon mononitride anion

¹Σ

C_∞v

348

SiN⁺

silicon mononitride cation

³Π

C_∞v

349

SiP

Silicon monophosphide

²Π

C_∞v

350

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

351

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

352

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

353

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

354

N₂

Nitrogen diatomic

355

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

356

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

357

Phosphorus mononitride

¹Σ

C_∞v

358

PN^-

phosphorus nitride anion

²Π

C_∞v

359

PN⁺

phosphorus nitride cation

²Π

C_∞v

360

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

361

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

362

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

363

HNB

hydrogen nitrogen boron

²Σ

C_∞v

364

HNC

hydrogen isocyanide

¹Σ

C_∞v

365

HCN

Hydrogen cyanide

¹Σ

C_∞v

366

HCN^-

Hydrogen cyanide anion

²A^'

C_s

367

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

368

HNC⁺

hydrogen isocyanide cation

369

HCP

Phosphaethyne

¹Σ

C_∞v

370

HCP⁺

Phosphaethyne cation

371

NNH

Dinitrogen monohydride

²A^'

C_s

372

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

373

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

374

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

375

LiNH₂

lithium amide

376

HBNH

Boranimine

¹Σ

C_∞v

377

CNH₂

Aminomethylidyne radical

²B₂

C_2v

378

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

379

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

380

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

381

HCNH

methyleneazane

²A^'

CS cis

382

HCNH

methyleneazane

²A^'

CS trans

383

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

384

H₂NN

Isodiazene

385

N₂H₂

(E)-diazene

¹A_g

C_2h

386

N₂H₂

(Z)-Diazene

¹A₁

C_2v

387

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

388

CH₂NH

Methanimine

¹A^'

C_s

389

CH₂NH⁺

Methanimine cation

390

CHNH₂

aminomethylene

391

CHNH₂⁺

Aminocarbene cation

392

CH₂PH

Phosphaethene

¹A^'

C_s

393

BH₂NH₂

Boranamine

394

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

395

N₂H₄

Hydrazine

¹A

C₂

396

N₂H₄⁺

hydrazine cation

²A_G

C_2h

397

P₂H₄

Diphosphine

¹A

C₂

398

CH₃NH₂

methyl amine

¹A^'

C_s

399

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

400

CH₃PH₂

Methyl phosphine

¹A^'

C_s

401

SiH₃NH₂

Silane, amino

402

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

403

BH₃PH₃

borane phosphine

404

BH₃NH₃

borane ammonia

¹A₁

C_3v

405

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

406

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

407

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

408

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

409

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

410

N₂H₇⁺

ammonia ammonium dimer

411

LiO

lithium oxide

²Σ

C_∞v

412

LiO^-

lithium oxide anion

¹Σ

C_∞v

413

LiO^-

lithium oxide anion

³Σ

C_∞v

414

LiO⁺

lithium oxide cation

³Σ

C_∞v

415

LiO⁺

lithium oxide cation

¹Σ

C_∞v

416

LiS

Lithium monosulfide

²Π

C_∞v

417

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

418

NaO

sodium monoxide

²Σ

C_∞v

419

NaO^-

sodium oxide anion

¹Σ

C_∞v

420

NaO⁺

sodium oxide cation

³Σ

C_∞v

421

NaS

Sodium sulfide

²Π

C_∞v

422

BeO

beryllium oxide

¹Σ

C_∞v

423

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

424

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

425

BeS

beryllium sulfide

¹Σ

C_∞v

426

MgO

magnesium oxide

¹Σ⁺

C_∞v

427

MgO^-

magnesium oxide anion

²Σ

C_∞v

428

MgO⁺

magnesium oxide cation

²Π

C_∞v

429

MgS

magnesium sulfide

¹Σ

C_∞v

430

MgS^-

magnesium sulfide anion

²Σ

C_∞v

431

MgS⁺

magnesium sulfide cation

²Π

C_∞v

432

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

433

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

434

boron monoxide

²Σ

C_∞v

435

BO^-

boron monoxide anion

¹Σ

C_∞v

436

AlO

Aluminum monoxide

²Σ

C_∞v

437

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

438

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

439

boron sulfide

²Σ

C_∞v

440

BS^-

boron monosulfide anion

¹Σ

C_∞v

441

BS⁺

boron monosulfide cation

¹Σ

C_∞v

442

AlS

Aluminum sulfide

²Σ

C_∞v

443

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

444

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

445

BO⁺

boron monoxide cation

¹Σ

C_∞v

446

Carbon monoxide

¹Σ

C_∞v

447

Carbon monoxide

³Π

C_∞v

448

CO^-

carbon monoxide anion

²Π

C_∞v

449

CO⁺

carbon monoxide cation

²Σ

C_∞v

450

carbon monosulfide

¹Σ

C_∞v

451

CS^-

carbon monosulfide anion

²Π

C_∞v

452

CS⁺

carbon monosulfide cation

²Σ

C_∞v

453

SiO

Silicon monoxide

¹Σ

C_∞v

454

SiO^-

silicon monoxide anion

²Π

C_∞v

455

SiO⁺

silicon monoxide cation

²Σ

C_∞v

456

SiS

silicon monosulfide

¹Σ

C_∞v

457

SiS^-

silicon monosulfide anion

²Π

C_∞v

458

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

459

Nitric oxide

²Π

C_∞v

460

NO^-

nitric oxide anion

³Σ

C_∞v

461

NO^-

nitric oxide anion

¹Δ

C_∞v

462

NO⁺

nitric oxide cation

¹Σ

C_∞v

463

Mononitrogen monosulfide

²Π

C_∞v

464

NS^-

nitrogen sulfide anion

³Σ

C_∞v

465

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

466

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

467

Phosphorus monoxide

²Π

C_∞v

468

PO^-

phosphorus monoxide anion

³Σ

C_∞v

469

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

470

phosphorus sulfide

²Σ

C_∞v

471

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

472

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

473

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

474

O₂

Oxygen diatomic

³Σ_g

D_∞h

475

O₂

Oxygen diatomic

¹Δ_g

D_∞h

476

O₂^-

oxygen diatomic anion

²Π

D_∞h

477

O₂^--

dioxygen dianion

478

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

479

Sulfur monoxide

³Σ

C_∞v

480

Sulfur monoxide

¹Σ

C_∞v

481

SO^-

sulfur monoxide anion

²Π

C_∞v

482

SO⁺

sulfur monoxide cation

²Π

C_∞v

483

S₂

Sulfur diatomic

³Σ_g

D_∞h

484

S₂

Sulfur diatomic

¹Σ

D_∞h

485

S₂^-

sulfur diatomic anion

²Π

D_∞h

486

S₂⁺

sulfur diatomic cation

²Π

D_∞h

487

LiOH

lithium hydroxide

¹Σ

C_∞v

488

NaOH

sodium hydroxide

¹Σ

C_∞v

489

BeOH

beryllium monohydroxide

²A^'

C_s

490

BeOH

beryllium monohydroxide

²Σ

C_∞v

491

MgOH

magnesium hydroxide

²A^'

C_s

492

HBO

Boron hydride oxide

¹Σ

C_∞v

493

HBS

hydrogen boron sulfide

¹Σ

C_∞v

494

COH

Hydroxymethylidyne

495

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

496

HCO

Formyl radical

²A^'

C_s

497

HCO^-

formyl anion

¹A^'

C_s

498

HCO⁺

Formyl cation

¹Σ

C_∞v

499

HCS

Thioformyl radical

²A^'

C_s

500

HCS^-

Thioformyl anion

¹A^'

C_s

501

HCS⁺

Thioformyl cation

¹Σ

C_∞v

502

HNO

Nitrosyl hydride

¹A^'

C_s

503

HNO^-

Nitrosyl hydride anion

²A^"

C_s

504

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

505

NOH

Hydroxyimidogen

³A^"

C_s

506

NOH⁺

O-protonated nitric oxide

²A^'

C_s

507

HNS

Sulfur imide

¹A^'

C_s

508

HNS^-

Sulfur imide anion

²A

C_s

509

HO₂

Hydroperoxy radical

²A^"

C_s

510

HO₂^-

Hydroperoxy anion

¹A^'

C_s

511

HO₂⁺

Hydroperoxy cation

³A^"

C_s

512

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

513

HSO⁺

Sulfur Monoxide, S-protonated

514

SOH

Sulfur Hydroxide

515

SOH⁺

Sulfur Monoxide, protonated

516

HS₂

Thiosulfeno radical

²A^"

C_s

517

H₂CO

Formaldehyde

¹A₁

C_2v

518

H₂CO^-

formaldehyde anion

²A^'

C_s

519

H₂CO^-

formaldehyde anion

520

H₂CO⁺

formaldehyde cation

²B₂

C_2v

521

HOCH

hydroxycarbene

¹A^'

CS trans

522

HOCH

hydroxycarbene

¹A^'

CS cis

523

H₂CS

Thioformaldehyde

¹A₁

C_2v

524

H₂CS^-

thioformaldehyde anion

525

H₂CS^-

thioformaldehyde anion

526

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

527

H₂NO

nitroxide

²B₁

C_2v

528

H₂NO

nitroxide

²A^'

C_s

529

H₂O₂

Hydrogen peroxide

¹A

C₂

530

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

531

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

532

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

533

H₂OO

water oxide

534

HOSH

hydrogen thioperoxide

535

H₂S₂

Disulfane

¹A

C₂

536

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

537

CH₂OH

Hydroxymethyl radical

²A

C₁

538

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

539

CH₃O

Methoxy radical

²A^'

C₁

540

CH₃O^-

methoxy anion

¹A₁

C_3v

541

CH₃O⁺

Methoxy cation

³A₁

C_3v

542

CH₃S

thiomethoxy

²A^'

C_3v

543

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

544

NH₂OH

hydroxylamine

¹A^'

C_s

545

NH₂OH⁺

Hydroxylamine cation

546

NH₃O

Ammonia Oxide

¹A₁

C_3v

547

H₂POH

Phosphinous acid

¹A₁^'

CS trans

548

H₂POH

Phosphinous acid

¹A₁^'

CS cis

549

H₃PO

Phosphine oxide

¹A₁

C_3v

550

NH₂SH

Thiohydroxylamine

551

NH₂SH

Thiohydroxylamine

552

NH₃S

sulfidoazane

553

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

554

CH₃OH

Methyl alcohol

¹A^'

C_s

555

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

556

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

557

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

558

CH₃OH⁺

Methyl alcohol cation

²A

C₁

559

CH₃SH

Methanethiol

¹A^'

C_s

560

CH₃SH⁺

Methanethiol cation

²A^"

C_s

561

SiH₃OH

silanol

562

NH₂OH₂⁺

protonated hydroxylamine

563

NH₃OH⁺

N-protonated hydroxylamine

564

H₂OH₂O

water dimer

¹A^'

C_s

565

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

566

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

567

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

568

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

569

LiF

lithium fluoride

¹Σ

C_∞v

570

LiCl

lithium chloride

¹Σ

C_∞v

571

LiCl^-

lithium chloride anion

²Σ

C_∞v

572

LiCl⁺

lithium chloride cation

²Π

C_∞v

573

NaF

sodium fluoride

¹Σ

C_∞v

574

NaF^-

sodium fluoride anion

²Σ

C_∞v

575

NaF⁺

sodium fluoride cation

²Σ

C_∞v

576

NaCl

Sodium Chloride

¹Σ

C_∞v

577

NaCl^-

sodium chloride anion

²Σ

C_∞v

578

NaCl⁺

sodium chloride cation

²Π

C_∞v

579

LiF^-

lithium fluoride anion

²Σ

C_∞v

580

LiF⁺

lithium fluoride cation

²Π

C_∞v

581

BeF

Beryllium monofluoride

²Σ

C_∞v

582

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

583

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

584

BeCl

beryllium monochloride

²Σ

C_∞v

585

MgF

Magnesium monofluoride

²Σ

C_∞v

586

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

587

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

588

MgCl

magnesium monochloride

²Σ

C_∞v

589

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

590

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

591

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

592

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

593

Boron monofluoride

¹Σ

C_∞v

594

BF^-

Boron monofluoride anion

²Π

C_∞v

595

BF⁺

Boron monofluoride cation

²Σ

C_∞v

596

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

597

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

598

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

599

BCl

boron monochloride

¹Σ

C_∞v

600

BCl^-

boron monochloride anion

²Π

C_∞v

601

BCl⁺

boron monochloride cation

²Σ

C_∞v

602

AlCl

Aluminum monochloride

¹Σ

C_∞v

603

AlCl^-

aluminum monochloride anion

²Π

C_∞v

604

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

605

Fluoromethylidyne

²Π

C_∞v

606

CF^-

carbon monofluoride anion

³Σ

C_∞v

607

CF^-

carbon monofluoride anion

¹Σ

C_∞v

608

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

609

CCl

carbon monochloride

²Π

C_∞v

610

CCl^-

carbon monochloride anion

³Σ

C_∞v

611

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

612

SiF

silicon monofluoride

²Π

C_∞v

613

SiF^-

silicon monofluoride anion

³Σ

C_∞v

614

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

615

SiCl

Clorosilylidyne

²Π

C_∞v

616

SiCl^-

silicon monochloride anion

³Σ

C_∞v

617

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

618

nitrogen fluoride

³Σ

C_∞v

619

nitrogen fluoride

¹Σ

C_∞v

620

NF^-

nitrogen monofluorine anion

²Π

C_∞v

621

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

622

NCl

nitrogen monochloride

³Σ

C_∞v

623

NCl

nitrogen monochloride

¹Σ

C_∞v

624

NCl^-

nitrogen monochloride anion

²Π

C_∞v

625

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

626

phosphorus monofluoride

³Σ

C_∞v

627

phosphorus monofluoride

¹Δ

C_∞v

628

PF^-

phosphorus monofluoride anion

²Π

C_∞v

629

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

630

PCl

phosphorus chloride

³Σ

C_∞v

631

PCl

phosphorus chloride

¹Σ

C_∞v

632

PCl^-

phosphorus monochloride anion

²Π

C_∞v

633

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

634

Oxygen monofluoride

²Π

C_∞v

635

FO^-

flourine oxide anion

¹Σ

C_∞v

636

FO⁺

fluorine monoxide cation

³Σ

C_∞v

637

ClO

Monochlorine monoxide

²Π

C_∞v

638

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

639

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

640

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

641

Monosulfur monofluoride

²Π

C_∞v

642

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

643

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

644

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

645

SCl

sulfur monochloride

²Π

C_∞v

646

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

647

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

648

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

649

F₂

Fluorine diatomic

¹Σ_g

D_∞h

650

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

651

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

652

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

653

ClF^-

clorine monofluoride anion

²Σ

C_∞v

654

ClF⁺

clorine monofluoride cation

²Π

C_∞v

655

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

656

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

657

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

658

HCF

Fluoromethylene

¹A^'

C_s

659

HCF

Fluoromethylene

³A^"

C_s

660

HCCl

Chloromethylene

¹A^'

C_s

661

HCCl

Chloromethylene

³A^"

C_s

662

HSiF

fluorosilylene

663

HSiCl

Chlorosilylene

664

HOF

Hypofluorous acid

¹A^'

C_s

665

DOCl

Hypochlorous acid-d

¹A^'

C_s

666

HOCl

hypochlorous acid

¹A^'

C_s

667

HOCl⁺

hypochlorous acid cation

668

F₂H⁺

Fluorine, protonated

¹A^'

C_s

669

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

670

ClFH⁺

Chlorine fluoride, F-protonated

671

FClH⁺

Chlorine fluoride, Cl-protonated

672

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

673

CH₂F

fluoromethyl radical

²A

C_s

674

CH₂F⁺

fluoromethyl cation

675

CH₂Cl⁺

chloromethyl cation

676

CH₂Cl

chloromethyl radical

²A^'

C_s

677

CH₂Cl

chloromethyl radical

²B₁

C_2v

678

NH₂F

monofluoroamine

¹A^'

C_s

679

NH₂Cl

chloramine

¹A^'

C_s

680

CH₃F⁺

methyl fluoride cation

681

CD₃F

methylfluoride-d3

¹A₁

C_3v

682

CH₃F

Methyl fluoride

¹A₁

C_3v

683

CD₃Cl

methyl chloride d3

¹A₁

C_3v

684

CH₃Cl

Methyl chloride

¹A₁

C_3v

685

CH₃Cl⁺

Methyl chloride cation

686

SiH₃F

monofluorosilane

¹A₁

C_3v

687

SiH₃Cl

chlorosilane

¹A₁

C₁

688

GeH₃Cl

monochlorogermane

689

NH₃Cl⁺

protonated monochloroammonia

690

CH₃ClH⁺

methyl chloride, protonated

691

NH₄Cl

Ammonium chloride

692

Li₃

Lithium trimer

²B₂

C_2v

693

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

694

C₃

carbon trimer

¹Σ_g

D_∞h

695

C₃

carbon trimer

¹A₁

C_2v

696

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

697

SiC₂

Silicon dicarbide

698

C₃H₃

cyclopropenyl radical

²A^'

C_s

699

C₃H₃

Propargyl radical

²B₁

C_s

700

C₃H₃^-

Propargyl anion

¹A^'

C_s

701

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

702

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

703

C₃H₄

cyclopropene

¹A₁

C_2v

704

CH₂CCH₂

allene

¹A₁

D_2d

705

CH₃CCH

propyne

¹A^'

C_3v

706

C₃H₅

Allyl radical

²A₂

C_2v

707

C₃H₅⁺

Allyl cation

¹A₁

C_2v

708

CH₃CHCH

1-propenyl radical

²A^'

C_s

709

C₃H₆

Cyclopropane

¹A₁^'

D_3h

710

CH₂CHCH₃

Propene

¹A^'

C_s

711

C₃H₇

n-Propyl radical

²A^"

C₁

712

C₃H₇⁺

cyclopropane, protonated

713

CH₃CHCH₃

Isopropyl radical

²A

C₂

714

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

715

C₃H₈

Propane

¹A₁

C_2v

716

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

717

Si₃H₈

trisilane

718

LiCN

lithium cyanide

¹Σ

C*V LiCN

719

LiCN

lithium cyanide

¹A^'

C_s

720

LiCN

lithium cyanide

¹Σ

C*V LiNC

721

NaCN

Sodium Cyanide

¹Σ

C_∞v

722

NaCN

Sodium Cyanide

¹A

C_s

723

NaCN

Sodium Cyanide

¹Σ

C_∞v

724

AlCN

Aluminum monocyanide

725

AlNC

Aluminum isocyanide

726

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

727

CNN

Diazocarbene

728

NCN

Cyanoimidogen

³Σ_g

D_∞h

729

NCN

Cyanoimidogen

¹Σ_g

D_∞h

730

N₃

azide radical

²Π_g

D_∞h

731

N₃^-

azide anion

¹Σ_G

D_∞h

732

N₃⁺

azide cation

³Σ_g

D_∞h

733

N₃⁺

azide cation

³Σ

C_∞v

734

HCCN

cyanomethylene

³A^"

C_s

735

HCCN

cyanomethylene

³Σ

C_∞v

736

HCCN

cyanomethylene

737

HN₃

hydrogen azide

¹A^'

C_s

738

HN₃⁺

Hydrazoic acid cation

739

HNCNH

diiminomethane

¹A

C₂

740

CH₂N₂

diazirine

¹A₁

C_2v

741

CH₂NN

diazomethane

¹A₁

C_2v

742

NH₂CN

cyanamide

¹A^'

C_s

743

NH₂CN

cyanamide

¹A₁

C_2v

744

HNNNH⁺

1,2-Triazadienium

745

NH₂NN⁺

hydrazoic acid, protonated

746

CH₃CN

Acetonitrile

¹A₁

C_3v

747

CH₃CN^-

acetonitrile anion

²E

C_3v

748

CH₃CN^-

acetonitrile anion

²A^'

C_s

749

CH₃CN⁺

Acetonitrile cation

²E

C_3v

750

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

751

CH₃NC

methyl isocyanide

¹A₁

C_3v

752

CHNCH₂

2H-Azirine

753

CHNHCH

1H-Azirine

754

H₂CCNH

Ethenimine

755

H₂CNCH

methyleneaminomethylene

756

HCCNH₂

Ethynamine

757

HCNCH₂⁺

2H-Azirine cation

758

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

759

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

760

NH₂CNH⁺

cyanamide, cn protonated

761

NH₃CN⁺

cyanamide, amine protonated

762

CH₂CHNH

vinylazine

²A^"

CS cis

763

CH₂CHNH

vinylazine

²A^"

CS trans

764

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

765

NHCHNH₂

aminomethanimine

¹A

C₁

766

C₂H₅N

Aziridine

¹A^'

C₁

767

CH₂CHNH₂

aminoethene

¹A

C₁

768

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

769

CH₃CHNH

ethanimine

¹A^'

CS NH up

770

CH₃CHNH

ethanimine

¹A^'

CS NH down

771

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

772

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

773

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

774

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

775

CH₃CH₂NH₂

Ethylamine

776

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

777

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

778

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

779

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

780

Li₂O

dilithium oxide

¹Σ_g

D_∞h

781

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

782

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

783

Li₂S

dilithium sulfide

¹A₁

C_2v

784

Na₂O

disodium monoxide

¹Σ_g

Linear

785

Na₂O

disodium monoxide

¹A₁

C_2v

786

Na₂S

Sodium sulfide

787

Na₂S

Sodium sulfide

788

LiO₂

Lithium dioxide

789

NaO₂

Sodium superoxide

790

CCO

Dicarbon monoxide

³Σ

C_∞v

791

CCO

Dicarbon monoxide

¹Π

C_∞v

792

CNO^-

fulminate

¹Σ

C_∞v

793

NCO

isocyanato radical

²Π

C_∞v

794

NCO^-

cyanate

¹Σ

C_∞v

795

SCN

thiocyanato radical

²Π

C_∞v

796

SCN^-

thiocyanide anion

¹Σ

C_∞v

797

BO₂

Boron dioxide

²A^'

D_∞h

798

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

799

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

800

N₂O

Nitrous oxide

¹Σ

C_∞v

801

N₂O^-

Nitrous oxide anion

²A^'

C_s

802

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

803

NNS

Nitrogen sulfide

¹Σ

C_∞v

804

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

805

CO₂

Carbon dioxide

¹Σ_g

D_∞h

806

CO₂^-

Carbon dioxide anion

²A₁

C_2v

807

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

808

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

809

OCS

Carbonyl sulfide

¹Σ

C_∞v

810

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

811

SiO₂

silicon dioxide

¹Σ_g

D_∞h

812

CS₂

Carbon disulfide

¹Σ_g

D_∞h

813

CS₂^-

Carbon disulfide anion

²A₁

C_2v

814

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

815

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

816

NO₂

Nitrogen dioxide

²A₁

C_2v

817

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

818

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

819

NSO

sulfinyl amidogen

820

PO₂

Phosphorus dioxide

²A₁

C_2v

821

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

822

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

823

SNO

Nitrogen oxide sulfide

824

O₃

Ozone

¹A₁

C_s

825

O₃^-

Ozone anion

²B₁

C_2v

826

O₃⁺

Ozone cation

²A₁

C_2v

827

SO₂

Sulfur dioxide

¹A₁

C_2v

828

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

829

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

830

SSO

Disulfur monoxide

¹A^'

C_s

831

S₃

Sulfur trimer

¹A₁

C_2v

832

S₃

Sulfur trimer

833

S₃^-

Sulfur trimer anion

²B₁

C_2v

834

S₃⁺

Sulfur trimer cation

²B₂

C_2v

835

HCCO

ketenyl radical

²Π

C_∞v

836

HCCO

ketenyl radical

²A^"

C_s

837

HCNO

fulminic acid

¹Σ

C_∞v

838

HCNO

fulminic acid

¹A^'

C_s

839

HNCO

Isocyanic acid

¹A^'

C_s

840

HOCN

cyanic acid

¹A^'

C_s

841

HNCS

Isothiocyanic acid

842

HNCS

Isothiocyanic acid

843

HSCN

thiocyanic acid

¹A^'

C_s

844

HCO₂^-

formate anion

¹A₁

C_2v

845

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

846

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

847

HCOO

formate neutral radical

²A^'

C_s

848

HOCO

Hydrocarboxyl radical

¹A^'

cis

849

HOCO

Hydrocarboxyl radical

¹A^'

trans

850

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

851

HNO₂

Nitrous acid

¹A^'

C_s

852

HNO₂⁺

nitrous acid cation

²A^'

C_s

853

O₃H⁺

protonated ozone

¹A^'

C_s

854

O₃H⁺

protonated ozone

855

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

856

C₂H₂O

Oxirene

¹A₁

C_2v

857

CH₂CO

Ketene

¹A₁

C_2v

858

CH₂CO⁺

Ketene cation

²B₁

C_2v

859

HCCOH

ethynol

¹A^'

C_s

860

CH₂CS

Thioketene

861

Be(OH)₂

Beryllium hydroxide

862

Be(OH)₂

Beryllium hydroxide

863

Be(OH)₂

Beryllium hydroxide

864

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

865

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

866

NH₂NO

Nitrosamide

¹A

C₁

867

CH₂O₂

Dioxirane

¹A₁

C_2v

868

H₂COO

Dioxymethyl radical

²A^'

C_s

869

H₂COO⁺

dioxymethyl cation

²A^'

C_s

870

HCOOH

Formic acid

¹A^'

C_s

871

HCOOH

Formic acid

872

H₂O₃

Hydrogen trioxide

¹A

C₂

873

HSSSH

trisulfane

¹A

C₂

874

HSSSH

trisulfane

¹A^'

C_s

875

NaOCH₃

Sodium methoxide

¹A₁

C_3v

876

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

877

BH₃CO

Borane carbonyl

¹A₁

C_3v

878

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

879

CH₂CHO

Vinyloxy radical

²A^"

C_s

880

CH₂COH⁺

ketene, protonated

881

CH₃CO

Acetyl radical

²A^'

C_s

882

CH₃CO⁺

acetyl cation

¹A₁

C_3v

883

CH₂NOH

formaldoxime

¹A^'

C_s

884

CH₃NO

nitrosomethane

¹A^'

C_s

885

CHONH₂

formamide

¹A^'

Planar

886

CHONH₂

formamide

¹A

Non-Planar

887

CNOH₃

1,2-oxaziridine

¹A

C₁

888

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

889

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

890

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

891

CHSNH₂

thioformamide

892

NHCHSH

Methanimidothioic acid

893

CH₂OOH

CH2OOH radical

²A

C₁

894

CH₃OO

methylperoxy radical

²A^"

C_s

895

CH₃OO^-

methylperoxy anion

¹A^'

C_s

896

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

897

C₂H₄O

Ethylene oxide

¹A₁

C_2v

898

C₂H₄O⁺

ethylene oxide cation

899

CH₂CHOH

ethenol

¹A^'

C_s

900

CH₃CHO

Acetaldehyde

¹A^'

C_s

901

CH₃CHO⁺

acetaldehyde cation

902

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

903

C₂H₄S

Thiirane

¹A₁

C_2v

904

CH₂CHSH

Ethenethiol

905

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

906

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

907

NH₂CHOH⁺

Formamide, O-protonated

908

CH₂(OH)₂

methanediol

¹A

C₂

909

CH₃OOH

Methyl peroxide

¹A

C₁

910

CH₃SSH

Hydrogen methyl disulfide

911

HSCH₂SH

Methanedithiol

912

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

913

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

914

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

915

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

916

CH₃CH₂O

Ethoxy radical

²A^'

C_s

917

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

918

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

919

CH₃OCH₂

methoxymethyl radical

²A

C₁

920

NH₂CH₂OH

aminomethanol

921

CH₃CH₂OH

Ethanol

¹A^'

C_s

922

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

923

CH₃CH₂SH

ethanethiol

¹A^'

C_s

924

CH₃CH₂SH

ethanethiol

¹A

C₁

925

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

926

CH₃SCH₃⁺

dimethyl sulfide cation

927

H₂OCH₃OH

water methanol dimer

¹A

C₁

928

CNF

iso cyanogen fluoride

¹Σ

C_∞v

929

FCN

Cyanogen fluoride

¹Σ

C_∞v

930

ClCN

chlorocyanogen

¹Σ

C_∞v

931

FBO

Boron monofluoride monoxide

932

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

933

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

934

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

935

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

936

FCO

Carbonyl fluoride

²A^'

C_s

937

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

938

ClCO

carbonyl monochloride

²A^'

C_s

939

BF₂

Boron difluoride radical

²A₁

C_2v

940

FNO

Nitrosyl fluoride

¹A^'

C_s

941

ClNO

Nitrosyl chloride

¹A^'

C_s

942

FNS

Thionitrosyl fluoride

¹A^'

C_s

943

FSN

Thiazyl fluoride

¹A^'

C_s

944

OPCl

Phosphorus oxychloride

945

CF₂

Difluoromethylene

¹A₁

D_∞h

946

CF₂

Difluoromethylene

³B₁

C_2v

947

CF₂^-

Difluoromethylene anion

²B₁

C_2v

948

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

949

CFCl

chlorofluoromethylene

¹A^'

C_s

950

SiF₂

Silicon difluoride

¹A₁

C_2v

951

SiF₂

Silicon difluoride

³B₁

C_2v

952

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

953

CCl₂

dichloromethylene

¹A₁

C_2v

954

CCl₂^-

dichloromethylene anion

²B₁

C_2v

955

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

956

SiCl₂

Dichlorosilylene

¹A₁

C_2v

957

FOO⁺

Fluorine dioxide cation

958

ClOO

chloroperoxy radical

²A^"

C_s

959

ClOO⁺

chloroperoxy cation

¹A^'

C_s

960

OClO

Chlorine dioxide

²B₁

D_∞h

961

OClO^-

Chlorine dioxide anion

¹A^'

C_s

962

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

963

ClSO

Sulfur chloride oxide

²A^"

C_s

964

ClS₂

Sulfur chloride

²A^"

C_s

965

NF₂

Difluoroamino radical

²B₁

C_2v

966

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

967

PF₂

Phosphorus difluoride

968

PF₂⁺

Phosphorus difluoride cation

969

FClO

chlorosyl fluoride

¹A^'

C_s

970

F₂O

Difluorine monoxide

¹A₁

C_2v

971

ClOF

Chlorine hypofluorite

¹A^'

C_s

972

SF₂

sulfur difluoride

¹A₁

C_2v

973

SF₂^-

sulfur difluoride anion

²A^'

C_s

974

SF₂^-

sulfur difluoride anion

²Π

D_∞h

975

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

976

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

977

SCl₂

Sulfur dichloride

¹A₁

C_2v

978

F₃^-

trifluoride anion

¹Σ_g

D_∞h

979

F₃^-

trifluoride anion

¹Σ

C_∞v

980

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

981

SFCl

Sulfur chloride fluoride

982

HCCF

Fluoroacetylene

¹Σ

C_∞v

983

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

984

HCCCl

Chloroacetylene

¹Σ

C_∞v

985

HFCO

formyl fluoride

¹A^'

C_s

986

HFCO⁺

formyl fluoride cation

²A^'

C_s

987

COHCl

Formyl chloride

¹A^'

C_s

988

BHF₂

Difluoroborane

¹A₁

C_2v

989

BHCl₂

Borane, dichloro-

¹A₁

C_2v

990

CHCl₂

dichloromethyl radical

²B₁

C_2v

991

CHCl₂

dichloromethyl radical

²A^'

C_s

992

CHF₂

difluoromethyl radical

²A

C_s

993

CHF₂⁺

difluoromethyl cation

994

CHFCl

Chlorofluoromethyl radical

995

CHFCl⁺

Chlorofluoromethyl cation

996

CHCl₂⁺

dichloromethyl cation

997

HOClO

Chlorous acid

¹A

C₁

998

NHF₂

difluoramine

999

NHCl₂

dichloroamine

1000

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1001

CH₂FCl

fluorochloromethane

¹A^'

C_s

1002

SiH₂F₂

difluorosilane

1003

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1004

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1005

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1006

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1007

CH₂FOH

fluoromethanol

1008

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1009

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1010

CHClCH₃

1-chloroethyl radical

²A

C₁

1011

C₂H₅F

fluoroethane

¹A^'

C_s

1012

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1013

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

1014

C₄

Carbon tetramer

³Σ_g

D_∞h

1015

C₄

Carbon tetramer

1016

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1017

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1018

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1019

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1020

C₄H₄

cyclobutadiene

¹A_g

D_2h

1021

C₄H₄

Tetrahedrane

1022

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1023

C₄H₆

1-Methylcyclopropene

¹A

C₁

1024

C₄H₆

Cyclobutene

¹A₁

C_2v

1025

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1026

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1027

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1028

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1029

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1030

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1031

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1032

C₄H₈

methylcyclopropane

¹A^'

C_s

1033

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1034

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1035

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1036

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1037

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1038

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1039

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1040

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1041

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1042

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1043

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1044

Li₃N

trilithium nitride

¹A^'

D_3h

1045

Li₃N

trilithium nitride

¹A₁

C_3v

1046

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1047

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1048

P₄

Phosphorus tetramer

¹A₁

T_d

1049

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1050

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1051

H₂CNCN

cyanamide, methylene

1052

HNCCNH

Ethenediimine

1053

C₃H₃N

acrylonitrile

¹A^'

C_s

1054

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1055

CH₃N₃

methyl azide

¹A^'

C_s

1056

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1057

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

1058

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1059

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

1060

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1061

CH₅N₃

Guanidine

¹A

C₁

1062

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1063

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1064

H₂NCHCHNH₂

diaminoethylene

1065

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1066

CH₆N₃⁺

guanidinium

¹A₁

D₃

1067

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1068

CH₇N₃

triaminomethane

1069

C₄H₈

cyclobutane

¹A₁

D_2d

1070

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1071

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1072

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1073

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1074

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1075

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

1076

N(SiH₃)₃

trisilylamine

1077

(CH₃)₃NH⁺

protonated trimethyl amine

1078

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1079

Na₂O₂

disodium dioxide

1080

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1081

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1082

ONNO

NO dimer

¹A_g

trans C2H

1083

ONNO

NO dimer

¹A₁

cis C2V

1084

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1085

CO₃^--

carbonate

¹A₁^'

D_3h

1086

CS₃^--

Carbonotrithioate

1087

NO₃

Nitrogen trioxide

²B₂

one long, two short

1088

NO₃^-

nitrate anion

¹A₁^'

D_3h

1089

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1090

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1091

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1092

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1093

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1094

SO₃^--

Sulfate dianion

1095

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1096

S₄

Sulfur tetramer

1097

S₄

Sulfur tetramer

1098

S₄

Sulfur tetramer

1099

HCO₃^-

bicarbonate anion

1100

HNO₃

Nitric acid

¹A^'

C_s

1101

HSO₃

Hydroxysulfonyl radical

²A

C₁

1102

NH₂NO₂

nitramide

¹A^'

C_s

1103

C₃H₂O

Propadienal

1104

C₃H₂O

Propadienal

1105

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1106

H₂CO₃

Carbonic acid

¹A₁

C_2v

1107

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1108

H₂SO₃

Sulfurous acid

¹A^'

C_s

1109

C₂H₃NO

Nitrosoethylene

1110

CH₃NCO

methylisocyante

1111

HOCH₂CN

cyanomethanol

1112

CH₃COO^-

acetate anion

¹A^'

eclipsed

1113

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1114

CH₃ONO

Methyl nitrite

¹A^'

C₁

1115

NH₂COOH

Carbamic acid

¹A^'

C_s

1116

NH₂COOH

Carbamic acid

¹A

C₁

1117

H₃BO₃

Boric acid

¹A^'

C_3h

1118

H₃AlO₃

Aluminum hydroxide

1119

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1120

C₃H₄O

allenol

¹A^'

C_s

1121

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1122

CH₂CHCHO

Acrolein

¹A^'

C_s

1123

CH₂CHCHO

Acrolein

1124

NH₂CONH₂

Urea

¹A

C₂

1125

NH₂CONH₂

Urea

¹A^'

C_s

1126

NH₂CONH₂

Urea

¹A₁

C_2v

1127

NH₂CSNH₂

Thiourea

¹A

C₂

1128

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1129

CH₃COOH

Acetic acid

¹A^'

C_s

1130

CH₃OCHO

methyl formate

¹A^'

C_s

1131

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1132

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

1133

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

1134

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1135

CH₃COCH₂

Acetonyl radical

²A^"

C_s

1136

CH₂C(OH)NH₂

1-amino vinyl alchohol

1137

CH₃C(OH)=NH

Ethaninidic acid

1138

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1139

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1140

CH₃CONH₂

Acetamide

¹A^'

C₁

1141

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1142

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1143

CH₃CSNH₂

Ethanethioamide

1144

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1145

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1146

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1147

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1148

C₃H₅OH

Cyclopropanol

¹A

C₁

1149

C₃H₆O

2-Propen-1-ol

¹A

C₁

1150

C₃H₆O

Acetone enol

¹A^'

C_s

1151

C₃H₆O

Oxetane

¹A₁

C_2v

1152

C₃H₆O

Oxetane

¹A^'

C_s

1153

C₃H₆O

Propylene oxide

¹A

C₁

1154

CH₃CH₂CHO

Propanal

¹A^'

C_s

1155

CH₃COCH₃

Acetone

¹A₁

C_2v

1156

CH₃COCH₃^-

acetone anion

²A^'

C_s

1157

C₃H₆S

Thietane

¹A^'

C_s

1158

C₃H₆S

Thiirane, methyl-

¹A

C₁

1159

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1160

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1161

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1162

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1163

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1164

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1165

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1166

C₃H₇OH

1-Propanol

¹A^'

C_s

1167

C₃H₇OH

1-Propanol

1168

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1169

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1170

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1171

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1172

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1173

Li₂F₂

Lithium fluoride dimer

1174

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1175

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1176

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1177

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1178

FNO₂

Nitryl fluoride

¹A₁

C_2v

1179

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1180

ClNO₂

Nitryl chloride

¹A₁

C_2v

1181

ClONO

chlorine nitrite

¹A^'

CS cis

1182

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1183

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1184

CF₂O

Carbonic difluoride

¹A₁

C_2v

1185

CF₂O⁺

Carbonic difluoride cation

1186

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1187

CCl₂O

Phosgene

¹A₁

C_2v

1188

Cl₂CS

Thiophosgene

¹A₁

C_2v

1189

BF₃

Borane, trifluoro-

¹A^'

D_3h

1190

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1191

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1192

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1193

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1194

BF₃⁺

boron trifluoride cation

1195

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1196

BClF₂

Chlorodifluoroborane

1197

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1198

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1199

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1200

BCl₃⁺

Boron Trichloride cation

1201

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1202

ClO₃^-

chlorate anion

¹A₁

C_3v

1203

CF₃

Trifluoromethyl radical

²A₁

C_3v

1204

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1205

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1206

CF₂Cl

difluorochloromethyl radical

1207

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1208

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1209

CFCl₂

dichlorofluoromethyl radical

1210

CCl₃

Trichloromethyl radical

²A₁

C₃

1211

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1212

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1213

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1214

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1215

FOOF

Perfluoroperoxide

¹A

C₂

1216

ClO₂F

Chloryl fluoride

¹A^'

C_s

1217

F₂SO

Thionyl Fluoride

¹A^'

C_s

1218

ClOOCl

Dichlorine dioxide

¹A

C₂

1219

FSSF

Difluorodisulfane

¹A

C₂

1220

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1221

SOCl₂

thionyl chloride

¹A^'

C_s

1222

SSCl₂

Thiothionyl chloride

1223

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1224

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1225

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1226

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1227

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1228

NCl₃

nitrogen trichloride

¹A₁

C_3v

1229

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1230

ClSSCl

Disulfur dichloride

¹A

C₂

1231

SF₃

Sulfur trifluoride

²A^'

C_s

1232

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1233

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1234

HClO₃

Chloric Acid

¹A^'

C_s

1235

HClO₃

Chloric Acid

¹A

C₁

1236

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1237

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1238

SiHF₃

trifluorosilane

1239

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1240

CDCl₃

trichloromethane-d

¹A₁

C_3v

1241

CHCl₃

Chloroform

¹A₁

C_3v

1242

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1243

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1244

C₂H₂F₂

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

¹A_g

C_2h

1245

C₂H₂F₂

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

¹A₁

C_2v

1246

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1247

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1248

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1249

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1250

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1251

CHClCHCl

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

¹A_g

C_2h

1252

CHClCHCl

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

¹A₁

C_2v

1253

CH₃COF

Acetyl fluoride

¹A^'

NULL

1254

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1255

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1256

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1257

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1258

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1259

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1260

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1261

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1262

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1263

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1264

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1265

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1266

CH₂CHCH₂F

Allyl Fluoride

1267

CH₂CHCH₂F

Allyl Fluoride

1268

CH₃CHCHF

trans-1-Fluoro-1-propene

1269

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1270

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1271

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1272

CH₂FCH₂OH

2-fluoroethanol

1273

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1274

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1275

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1276

CH₂FCH₂CH₃

1-Fluoropropane

1277

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1278

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1279

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1280

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1281

B₅H₉

pentaborane9

1282

C₅H₄

pentatetraene

1283

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1284

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1285

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1286

C₅H₆

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

¹A^'

C_s

1287

C₅H₆

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

¹A^'

C_s

1288

C₅H₆

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

¹A^'

C_s

1289

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1290

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1291

C₅H₆

Propellane

¹A₁

D_3h

1292

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1293

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1294

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1295

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1296

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1297

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1298

C₅H₈

1,4-Pentadiene

¹A

C₂

1299

C₅H₈

1-pentyne

¹A^'

C_s

1300

C₅H₈

2,3-Pentadiene

¹A

C₁

1301

C₅H₈

Bicyclo[1.1.1]pentane

1302

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1303

C₅H₈

Cyclopentene

¹A^'

C_s

1304

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1305

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1306

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1307

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1308

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1309

C₅H₁₀

Cyclopentane

¹A

C₁

1310

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1311

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1312

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1313

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1314

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1315

C₅H₁₂

Pentane

¹A₁

C_2v

1316

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1317

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1318

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1319

C₃H₂N₂

Malononitrile

¹A₁

C_s

1320

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1321

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1322

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1323

C₄H₄N

pyrrolide radical

²A₂

C_2v

1324

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1325

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1326

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1327

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1328

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1329

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1330

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1331

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1332

C₄H₅N

Pyrrole

¹A₁

C_2v

1333

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1334

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1335

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1336

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1337

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1338

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1339

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1340

C₅H₈

Spiropentane

¹A₁

D_2d

1341

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1342

C₄H₉N

Pyrrolidine

¹A^'

C_s

1343

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1344

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1345

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1346

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1347

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1348

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1349

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1350

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1351

B₂O₃

diboron trioxide

1352

B₂O₃

diboron trioxide

1353

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1354

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1355

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1356

PO₄^---

phosphate

¹A₁

T_d

1357

SO₄^--

sulfate

¹A₁

T_d

1358

HOONO₂

peroxy nitric acid

¹A

C₁

1359

HSO₄^-

bisulfate anion

¹A^'

C_s

1360

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1361

CHOCOOH

oxo acetic acid

¹A^'

C_s

1362

CHOOCHO

diformyl ether

1363

H₂SO₄

Sulfuric acid

¹A

C₁

1364

C₃H₃NO

Isoxazole

¹A^'

C_s

1365

C₃H₃NO

Oxazole

¹A^'

C_s

1366

C₃H₃NS

Thiazole

1367

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1368

H₃PO₄

Phosphoric Acid

¹A

C₃

1369

C₄H₄O

Furan

¹A₁

C₂

1370

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1371

C₄H₄S

Thiophene

¹A₁

C_2v

1372

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1373

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1374

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1375

C₃H₄O₂

propanedial

¹A

C₁

1376

C₃H₄O₂

propenalol

¹A^'

C_s

1377

HOCHCCHOH

allenediol

¹A

C₂

1378

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1379

C₂H₄O₃

trioxolane124

¹A

C₂

1380

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1381

CH₂CHCONH₂

Acrylamide

¹A

C_s

1382

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1383

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1384

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1385

H₂NCH₂COOH

Glycine

¹A^'

C_s

1386

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1387

C₄H₆O

cis-2-butenal

¹A

C_s

1388

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1389

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1390

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1391

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1392

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1393

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1394

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1395

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1396

CH₂CHSCHCH₂

Divinyl sulfide

1397

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1398

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1399

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1400

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1401

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1402

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1403

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1404

C₃H₇NO

dimethylformamide

¹A^'

C_s

1405

C₃H₇NO

Propanamide

¹A^'

C₁

1406

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1407

C₄H₈O

Cyclobutanol

¹A^'

C₁

1408

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1409

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1410

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1411

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1412

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1413

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1414

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1415

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1416

C₃H₈O₂

Propylene glycol

¹A

C₁

1417

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1418

C₄H₁₀O

1-Butanol

¹A^'

C_s

1419

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1420

C₄H₁₀O

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

¹A

C₁

1421

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1422

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1423

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1424

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1425

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1426

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1427

C₄H₉SH

1-Butanethiol

1428

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1429

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1430

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1431

FNO₃

Fluorine nitrate

¹A^'

C_s

1432

ClONO₂

Chlorine nitrate

¹A^'

C_s

1433

ClO₄^-

perchlorate anion

¹A₁

T_d

1434

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1435

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1436

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1437

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1438

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1439

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1440

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1441

CF₄

Carbon tetrafluoride

¹A₁

T_d

1442

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1443

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1444

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1445

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1446

CCl₄

Carbon tetrachloride

¹A₁

T_d

1447

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1448

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1449

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1450

SCl₄

Sulfur tetrachloride

1451

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1452

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1453

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1454

HClO₄

perchloric acid

¹A

C_s

1455

HSO₃F

Fluorosulfonic acid

¹A

C₁

1456

CF₃OH

trifluoromethanol

¹A^'

C_s

1457

CH₂ClCCCl

1,3-dichloropropyne

1458

CHCl₂CCH

3,3-dichloropropyne

1459

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1460

CHCl₂CHO

dichloroacetaldehyde

1461

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1462

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1463

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1464

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1465

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1466

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1467

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1468

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1469

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1470

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1471

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1472

CH₂FCH₂CH₂F

1,3-difluoropropane

1473

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1474

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1475

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1476

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1477

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1478

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1479

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1480

CH₃CClCHCH₃

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

¹A^'

C_s

1481

CH₃CClCHCH₃

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

¹A^'

C_s

1482

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1483

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1484

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1485

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1486

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1487

C₂H₂N₂O

Furazan

1488

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1489

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1490

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1491

C₆H₄

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

¹A_g

C_s

1492

C₆H₄

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

¹A₁

C_2v

1493

C₆H₄

Benzyne

¹A₁

C_2v

1494

C₆H₅

phenyl

²A₁

C_2v

1495

C₆H₅^-

phenyl anion

¹A₁

C_2v

1496

C₆H₆

Prismane

1497

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1498

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1499

C₆H₆

Benzene

¹A_1g

D_6h

1500

C₆H₆

Benzvalene

¹A₁

C_2v

1501

C₆H₆

Dewar Benzene

1502

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1503

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1504

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1505

C₆H₈

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

¹A_g

C_s

1506

C₆H₈

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

¹A^'

C_2h

1507

C₆H₈

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

¹A₁

C_2v

1508

C₆H₈

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

¹A₁

C_2v

1509

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1510

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1511

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1512

C₆H₈

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

¹A_g

D_2h

1513

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1514

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1515

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1516

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1517

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1518

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1519

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1520

C₆H₁₀

1-Hexyne

¹A^'

C_s

1521

C₆H₁₀

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

¹A_g

C_2h

1522

C₆H₁₀

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

¹A^'

C_s

1523

C₆H₁₀

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

¹A^'

C_s

1524

C₆H₁₀

2-Hexyne

¹A^'

C₁

1525

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1526

C₆H₁₀

cyclohexene

¹A

C₂

1527

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1528

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1529

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1530

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1531

C₆H₁₂

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

¹A^'

C_s

1532

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1533

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1534

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1535

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1536

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1537

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1538

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1539

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1540

C₆H₁₂

Cyclohexane

¹A

twist boat

1541

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1542

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1543

C₆H₁₂

hex-1-ene

¹A^'

C_s

1544

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1545

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1546

C₆H₁₄

Hexane

¹A_g

C_2h

1547

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1548

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1549

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1550

N₃P₃

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

1551

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1552

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1553

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1554

CH₃N₅

5-Aminotetrazole

¹A

C₁

1555

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1556

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1557

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1558

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1559

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1560

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1561

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1562

C₅H₅N

Pyridine

¹A₁

C_2v

1563

B₃N₃H₆

borazine

¹A₁^'

D_3h

1564

C₆H₆

Fulvene

¹A₁

C_2v

1565

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1566

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1567

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1568

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1569

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1570

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1571

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1572

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1573

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1574

C₅H₉N

Pentanenitrile

¹A^'

C_s

1575

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1576

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1577

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1578

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1579

C₅H₁₁N

Piperidine

¹A^'

NH axial

1580

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1581

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1582

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1583

C₂O₄^--

oxalate anion

¹A₁

D_2d

1584

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1585

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1586

C₃H₂O₃

vinylene carbonate

1587

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1588

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1589

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1590

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1591

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1592

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1593

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1594

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1595

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1596

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1597

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1598

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1599

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1600

C₄H₅NS

4-Methylthiazole

¹A

C₁

1601

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1602

C₅H₆O

2H-Pyran

1603

C₅H₆O

2-methylfuran

¹A^'

C_s

1604

C₅H₆O

3-Methylfuran

¹A^'

C_s

1605

C₅H₆O

Pentadienal

1606

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1607

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1608

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1609

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1610

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1611

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1612

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1613

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1614

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1615

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1616

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1617

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1618

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1619

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1620

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1621

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1622

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1623

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1624

C₄H₇NO

Methacrylamide

¹A

C₁

1625

C₄H₇NO

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

¹A^'

C₁

1626

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1627

C₃H₇ONO

Propyl nitrite

¹A

C₁

1628

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1629

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1630

NH₂COOC₂H₅

Urethane

¹A

C₁

1631

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1632

C₅H₈O

Cyclopentanone

¹A

C₂

1633

C₅H₈O

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

¹A

C₁

1634

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1635

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1636

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1637

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1638

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

1639

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

1640

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

1641

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

1642

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1643

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

1644

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

1645

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

1646

C₄H₉NO

Butanamide

¹A

C₁

1647

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

1648

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

1649

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

1650

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1651

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1652

C₅H₁₀O

Cyclopentanol

¹A

C₁

1653

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

1654

C₅H₁₀O

Pentanal

¹A^'

C₁

1655

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

1656

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

1657

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

1658

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

1659

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

1660

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

1661

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

1662

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

1663

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

1664

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

1665

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

1666

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

1667

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

1668

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

1669

C₅H₁₂O

1-Pentanol

¹A^'

C_s

1670

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

1671

C₅H₁₂O

2-Pentanol

¹A

C₁

1672

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

1673

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

1674

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

1675

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

1676

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

1677

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

1678

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

1679

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

1680

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

1681

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

1682

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

1683

C₅H₁₂S

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

¹A^'

C₁

1684

C₄F₂

difluorobutadiyne

1685

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1686

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

1687

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

1688

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1689

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

1690

C₂ClF₃

Ethene, chlorotrifluoro-

1691

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1692

CFClCClF

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

¹A_G

C_2h

1693

CFClCFCl

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

¹A₁

C_2v

1694

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

1695

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1696

SiF₅^-

silicon pentafluoride anion

1697

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1698

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1699

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

1700

SF₅

Sulfur pentafluoride

²A₁

C_4v

1701

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1702

ClF₅

chlorinepentafluoride

¹A₁

C_4v

1703

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1704

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1705

CHFClCHClF

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

¹A_G

C_i

1706

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

1707

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1708

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1709

CHFClCHFCl

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

¹A

C₂

1710

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1711

CHCl₂CHCl₂

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

1712

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1713

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1714

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1715

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1716

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

1717

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

1718

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

1719

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

1720

C₄H₈Cl₂

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

¹A_g

C_i

1721

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

1722

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

1723

C₄H₈O₂

Butanoic acid

¹A

C₁

1724

C₆H₅CH₂

benzyl radical

²B₁

C_s

1725

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1726

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1727

C₆H₅CH₃

toluene

¹A^'

C_s

1728

C₇H₈

Norbornadiene

¹A₁

C_2v

1729

C₇H₁₂

Norbornane

¹A₁

C_2v

1730

C₇H₁₄

cycloheptane

¹A

C₂

1731

C₇H₁₆

2-methylhexane

¹A

C₁

1732

C₇H₁₆

3-methylhexane

¹A

C₁

1733

C₇H₁₆

heptane

¹A₁

C_2v

1734

CH(CN)₃

tricyanomethane

1735

HN=C=C(CN)₂

Dicyanoketenimine

1736

C₆H₅NH₂

aniline

¹A^'

C_s

1737

C₆H₁₃N

cyclohexanamine

¹A

C₁

1738

C₆H₁₅N

triethylamine

¹A

C₃

1739

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

1740

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

1741

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

1742

C₅H₄O₂

furfural

¹A^'

OCCO cis

1743

C₅H₄O₂

furfural

¹A^'

OCCO trans

1744

C₆H₅OH

phenol

¹A^'

C_s

1745

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1746

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1747

C₅H₈O₂

Acetylacetone

¹A

C₂

1748

C₇H₁₀

Norbornene

1749

C₆H₁₀O

cyclohexanone

¹A^'

C_s

1750

C₆H₁₂O

Oxepane

1751

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1752

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1753

F₂CCCF₂

tetrafluoroallene

1754

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1755

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1756

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1757

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1758

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1759

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1760

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1761

C₆H₅F

Fluorobenzene

¹A₁

C_2v

1762

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

1763

C₈H₆

Calicene

¹A₁

C_2v

1764

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

1765

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1766

C₈H₆

Pentalene

¹A_g

C_2h

1767

C₆H₅CHCH₂

Styrene

¹A^'

C_s

1768

C₈H₈

cubane

¹A_1G

O_h

1769

C₈H₈

cyclooctatetraene

¹A₁

D_2d

1770

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

1771

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1772

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

1773

C₈H₁₆

cyclooctane

¹A₁

D_4d

1774

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1775

C₈H₁₈

Octane

¹A_G

C_2h

1776

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

1777

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

1778

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1779

S₄N₄

Tetrasulfur tetranitride

1780

S₈

Octasulfur

¹A₁

D_4d

1781

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

1782

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1783

C₆H₅OCH₃

Anisole

¹A^'

C_s

1784

C₅H₉NO₂

Proline

¹A

C₁

1785

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

1786

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

1787

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1788

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1789

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1790

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1791

CF₂ClCF₂Cl

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

¹A_g

C_2h

1792

CF₂ClCFCl₂

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

¹A

C₁

1793

C₂F₆

hexafluoroethane

¹A_1g

D_3d

1794

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1795

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

1796

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1797

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1798

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1799

C₆H₄Cl₂

1,4-dichlorobenzene

1800

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1801

C₉H₈

Indene

¹A^'

C_s

1802

C₉H₈

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

¹A₁

D_2d

1803

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1804

C₉H₂₀

Nonane

¹A₁

C_2v

1805

C(CN)₄

tetracyanomethane

¹A₁

T_d

1806

C₅H₄N₄

purine

¹A

C_s

1807

C₈H₇N

Indole

¹A^'

C_s

1808

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1809

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

1810

C₆H₅COOH

benzoic acid

¹A^'

C_s

1811

CH₃COC₆H₅

acetophenone

¹A

C₁

1812

C₃Cl₃N₃

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

¹A₁^'

D_3h

1813

C₃F₆

hexafluoropropene

1814

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1815

C₈H₁₈O

1-Octanol

1816

C₁₀H₈

Azulene

¹A₁

C_2v

1817

C₁₀H₈

naphthalene

¹A_g

D_2h

1818

C₁₀H₁₀

bullvalene

1819

C₁₀H₁₆

adamantane

¹A₁

T_d

1820

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1821

C₁₀H₂₂

Decane

¹A_G

C_2h

1822

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1823

C₄F₆

perfluorobutadiene

¹A

C₂

1824

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

1825

C₃F₈

perfluoropropane

¹A₁

C_2v

1826

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1827

C₁₂H₈

biphenylene

¹A_g

D_2h

1828

C₁₂H₁₀

biphenyl

¹A

D₂

1829

C₁₂H₁₀

Heptalene

¹A

C₂

1830

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1831

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

1832

S₂F₁₀

disulphur decafluoride

1833

C₁₃H₁₀

Fluorene

1834

C₁₄H₁₀

Anthracene

¹A_g

D_2h

1835

C₁₄H₁₄

Bibenzyl

¹A

C₂

1836

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1837

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1838

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1839

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1840

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1841

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	HeH	Helium hydride	heh
4	Na⁺	Sodium atom cation	na+
5	K	Potassium atom	k
6	K^-	Potassium atom anion	k-
7	K⁺	Potassium atom cation	k+
8	Cu	Copper atom	cu
9	Cu^-	Copper atom anion	cu-
10	Cu⁺	Copper atom cation	cu+
11	KH	Potassium hydride	kh
12	KH⁺	Potassium hydrogen cation	kh+
13	CuH	Copper monohydride	cuh
14	Ca	Calcium atom	ca
15	Ca^-	Calcium atom anion	ca-
16	Ca⁺	Calcium atom cation	ca+
17	Zn	Zinc atom	zn
18	Zn^-	Zinc atom anion	zn-
19	Zn⁺	Zinc atom cation	zn+
20	CaH	Calcium monohydride	cah
21	CaH⁺	Calcium monohydride cation	cah+
22	TiH	Titanium monohydride	tih
23	ZnH	Zinc monohydride	znh
24	ZnH⁺	Zinc, protonated	znh+
25	CaH₂	Calcium Hydride	cah2
26	ZnH₂	Zinc hydride	znh2
27	Sc	Scandium atom	sc
28	Sc⁺	Scandium cation	sc+
29	Ga	Gallium atom	ga
30	Ga^-	Gallium atom anion	ga-
31	Ga⁺	Gallium atom cation	ga+
32	ScH	Scandium monohydride	sch
33	ScH⁺	Scandium monohydride cation	sch+
34	GaH	Gallium monohydride	gah
35	GaH⁺	Gallium monohydride cation	gah+
36	ScH₃	Scandium trihydride	sch3
37	GaH₃	Gallium trihydride	gah3
38	Ti	Titanium atom	ti
39	Ti^-	Titanium atom anion	ti-
40	Ti⁺	Titanium atom cation	ti+
41	Ge	Germanium atom	ge
42	Ge^-	Germanium anion	ge-
43	Ge⁺	Germanium cation	ge+
44	Sn	Tin atom	sn
45	Sn⁺	Tin cation	sn+
46	GeH	germylidene	geh
47	GeH⁺	Germaniun monohyrdide cation	geh+
48	GeH₂	germylene	geh2
49	GeH₂^-	germylene anion	geh2-
50	GeH₃	Germyl radical	geh3
51	GeH₃⁺	germyl cation	geh3+
52	GeH₄	Germane	geh4
53	SnH₄	Stannane	snh4
54	V	Vanadium atom	v
55	V⁺	Vanadium atom cation	v+
56	As	Arsenic atomic	as
57	As^-	Arsenic anion	as-
58	As⁺	Arsenic cation	as+
59	Sb	Antimony atom	sb
60	AsH	Arsenic monohydride	ash
61	AsH⁺	Arsenic monohydride cation	ash+
62	SbH	Antimony monohydride	sbh
63	AsH₂	Arsenic dihydride	ash2
64	AsH₂⁺	Arsenic dihydride cation	ash2+
65	AsH₃	Arsine	ash3
66	AsH₃⁺	Arsine cation	ash3+
67	SbH₃	Stibine	sbh3
68	AsH₄⁺	Arsonium	ash4+
69	Cr	Chromium atom	cr
70	Se	Selenium atom	se
71	Se^-	Selenium atom anion	se-
72	Se⁺	Selenium atom cation	se+
73	Te	Tellurium atom	te
74	Te⁺	Tellurium atom cation	te+
75	CrH⁺	Chromium hydride cation	crh+
76	HSe	Selenium monohydride	hse
77	HSe^-	selenium monohydride anion	hse-
78	HSe⁺	selenium monohydride cation	hse+
79	TeH	Telluryl radical	teh
80	H₂Se	Hydrogen selenide	h2se
81	H₂Se⁺	Hydrogen selenide cation	h2se+
82	H₂Te	Hydrogen Telluride	h2te
83	H₃Se⁺	Hydrogen Selenide, protonated	h3se+
84	Mn	Manganese atom	mn
85	Br	Bromine atom	br
86	Br^-	Bromine atom anion	br-
87	Br⁺	Bromine atom cation	br+
88	I	Iodine atom	iodine
89	I^-	Iodine atom anion	iodine-
90	I⁺	Iodine atom cation	iodine+
91	HBr	hydrogen bromide	hbr
92	HBr^-	hydrogen bromide anion	hbr-
93	HBr⁺	hydrogen bromide cation	hbr+
94	HI	Hydrogen iodide	hi
95	HI⁺	Hydrogen iodide cation	hi+
96	H₂Br⁺	protonated hydrogen bromide	h2br+
97	H₂I⁺	Iodonium	h2i+
98	Ne^-	Neon atom anion	ne-
99	Ne⁺	Neon atom cation	ne+
100	Ar^-	Argon atom anion	ar-
101	Ar⁺	Argon atom cation	ar+
102	Fe	Iron atom	fe
103	Kr	Krypton atom	kr
104	Kr⁺	Krypton cation	kr+
105	Xe	Xenon atom	xe
106	NeH	neon hydrogen	neh
107	NeH⁺	neon hydrogen cation	neh+
108	ArH⁺	Argon hydride cation	arh+
109	KrH⁺	Protonated Krypton	krh+
110	XeH⁺	Xenon, protonated	xeh+
111	H₂Ar	H2 Ar dimer	h2ar
112	Co	Cobalt atom	cobalt
113	Ni	Nickel atom	ni
114	LiK	Lithium Potassium	lik
115	NaK	Sodium Potassium	nak
116	NaK⁺	Sodium Potassium diatomic cation	nak+
117	K₂	Potassium diatomic	k2
118	Cu₂	Copper diatomic	cu2
119	Ca₂	Calcium diatomic	ca2
120	BGa	Boron Gallium	bga
121	AlGa	Aluminum Gallium	alga
122	Ga₂	Gallium diatomic	ga2
123	Al₂H₆	dialane	al2h6
124	Ga₂H₆	digallane	ga2h6
125	CaC	Calcium monocarbide	cac
126	GeC	Germanium monocarbide	gec
127	SiGe	Silicon Germanium	sige
128	Ge₂	Germanium diatomic	ge2
129	ZnCH₂	Zinc methylene	znch2
130	CuCH₃	monomethyl copper	cuch3
131	ZnCH₃	Zinc monomethyl	znch3
132	GeH₃CH₃	methyl germane	geh3ch3
133	GaN	Gallium mononitride	gan
134	GaP	Gallium monophosphide	gap
135	GaAs	Gallium arsenide	gaas
136	TiN	Titanium mononitride	tin
137	AsN	Arsenic mononitride	asn
138	AsP	Arsenic monophosphide	asp
139	SbN	Antimony nitride	sbn
140	As₂	Arsenic diatomic	as2
141	KO	Potassium monoxide	ko
142	KO⁺	Potassium monoxide cation	ko+
143	CuO	Copper Monoxide	cuo
144	LiSe	Lithium monoselenide	lise
145	CaO	Calcium monoxide	cao
146	CaS	Calcium sulfide	cas
147	ZnO	zinc monoxide	zno
148	ZnS	Zinc sulfide	zns
149	ScO	Scandium monoxide	sco
150	GaO	Gallium monoxide	gao
151	GaS	Gallium monosulfide	gas
152	TiO	Titanium monoxide	tio
153	CSe	Carbon monoselenide	cse
154	CSe^-	Carbon monoselenide anion	cse-
155	CSe⁺	Carbon monoselenide cation	cse+
156	GeO	Germanium monoxide	geo
157	GeO⁺	Germanium monoxide cation	geo+
158	GeS	Germanium monosulfide	ges
159	SiSe	Silicon Monoselenide	sise
160	SiSe⁺	Silicon Monoselenide cation	sise+
161	GeSe	Germanium monoselenide	gese
162	VO	Vanadium monoxide	vo
163	AsO	Arsenic monoxide	aso
164	NSe	Nitrogen monoselenide	nse
165	AsS	Arsenic monosulfide	ass
166	PSe	Phosphorus monoselenide	pse
167	SeO	Selenium monoxide	seo
168	SeO^-	selenium monoxide anion	seo-
169	SeO⁺	selenium monoxide cation	seo+
170	SeS	Selenium monosulfide	ses
171	SeS^-	selenium monosulfide anion	ses-
172	SeS⁺	selenium monosulfide cation	ses+
173	TeO	Tellurium monoxide	teo
174	Se₂	Selenium diatomic	se2
175	Se₂^-	selenium diatomic anion	se2-
176	Se₂⁺	selenium diatomic cation	se2+
177	Te₂	Tellurium diatomic	te2
178	KOH	Potassium hydroxide	koh
179	CaOH	Calcium monohydroxide	caoh
180	H₂CSe	Selenoformaldehyde	h2cse
181	H₂Se₂	hydrogen diselenide	h2se2
182	CH₃SeH	Methane selenol	ch3seh
183	KF	Potassium Fluoride	kf
184	KCl	Potassium Chloride	kcl
185	CuF	Copper monofluoride	cuf
186	LiBr	Lithium Bromide	libr
187	LiBr^-	lithium bromide anion	libr-
188	LiBr⁺	lithium bromide cation	libr+
189	CuCl	Copper monochloride	cucl
190	NaBr	Sodium Bromide	nabr
191	NaBr^-	sodium bromide anion	nabr-
192	NaBr⁺	sodium bromide cation	nabr+
193	KBr	Potassium Bromide	kbr
194	LiI	Lithium Iodide	lii
195	NaI	Sodium Iodide	nai
196	KI	Potassium Iodide	ki
197	CaF	Calcium monofluoride	caf
198	CaCl	calcium monochloride	cacl
199	TiCl	Titanium Monochloride	ticl
200	ZnF	Zinc monofluoride	znf
201	ZnF^-	Zinc monofluoride anion	znf-
202	ZnF⁺	Zinc monofluoride cation	znf+
203	ZnCl	Zinc monochloride	zncl
204	CaBr	Calcium monobromide	cabr
205	ScF	Scandium monofluoride	scf
206	BBr	Boron monobromide	bbr
207	GaF	Gallium monofluoride	gaf
208	GaF⁺	Gallium monofluoride cation	gaf+
209	AlBr	Aluminum monobromide	albr
210	GaCl	Gallium monochloride	gacl
211	GaCl⁺	Gallium monochloride cation	gacl+
212	AlI	Aluminum monoiodide	ali
213	GaBr	Gallium monobromide	gabr
214	CBr	Carbon monobromide	cbr
215	GeF	Germanium monofluoride	gef
216	GeF⁺	Germanium monofluoride cation	gef+
217	GeCl	Germanium monochloride	gecl
218	GeCl⁺	Germanium monochloride cation	gecl+
219	SiBr	Silicon monobromide	sibr
220	SiBr⁺	Silicon monobromide cation	sibr+
221	AsF	Arsenic monofluoride	asf
222	NBr	nitrogen monobromide	nbr
223	AsCl	Arsenic monochloride	ascl
224	PBr	Phosphorus monobromide	pbr
225	SbF	Antimony monofluoride	sbf
226	SbCl	Antimony monochloride	sbcl
227	BrO	Bromine monoxide	bro
228	BrO^-	Bromine monoxide anion	bro-
229	BrO⁺	Bromine monoxide cation	bro+
230	SeF	Selenium monofluoride	sef
231	SBr	Sulfur monobromide radical	sbr
232	SBr⁺	Sulfur monobromide cation	sbr+
233	SeCl	Selenium monochloride	secl
234	IO	Iodine monoxide	io
235	SeBr	Selenium monobromide	sebr
236	BrCl	Bromine monochloride	brcl
237	BrF	Bromine monofluoride	brf
238	BrF^-	bromine fluoride anion	brf-
239	BrF⁺	bromine fluoride cation	brf+
240	BrCl^-	bromine chloride anion	brcl-
241	BrCl⁺	bromine chloride cation	brcl+
242	IF	Iodine monofluoride	if
243	Br₂	Bromine diatomic	br2
244	Br₂^-	bromine diatomic anion	br2-
245	Br₂⁺	bromine diatomic cation	br2+
246	ICl	Iodine monochloride	icl
247	IBr	Iodine monobromide	ibr
248	I₂	Iodine diatomic	i2
249	I₂⁺	Iodine diatomic cation	i2+
250	HSiBr	monobromosilylene	hsibr
251	CHBr	bromomethylene	chbr
252	HOBr	Hypobromous acid	hobr
253	HOBr⁺	Hypobromous acid cation	hobr+
254	HOI	Hypoiodous acid	hoi
255	FHF	Hydrogen difluoride	fhf
256	CH₂Br	bromomethyl radical	ch2br
257	H₂F₂	Hydrogen fluoride dimer	h2f2
258	CH₃Br	methyl bromide	ch3br
259	GeH₃F	monofluorogermane	geh3f
260	SiH₃Br	bromosilane	sih3br
261	CH₃I	methyl iodide	ch3i
262	SiH₃I	Silyl Iodide	sih3i
263	LiNe⁺	Lithium Neon cation	line+
264	Ne₂	Neon diatomic	ne2
265	Ne₂⁺	Neon diatomic cation	ne2+
266	Ar₂	Argon diatomic	ar2
267	Ar₂⁺	Argon diatomic cation	ar2+
268	Zn(CH₃)₂	dimethyl zinc	dmz
269	KCN	Potassium cyanide	kcn
270	CuCN	Copper cyanide	cucn
271	ZnCN	Zinc monocyanide	zncn
272	ZnNC	Zinc isocyanide	znnc
273	HCNN	diazomethyl radical	hcnn
274	NH₂BHNH₂	diaminoborane	nh2bhnh2
275	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
276	TiO₂	Titanium dioxide	tio2
277	GeO₂	Germanium dioxide	geo2
278	SCSe	Carbon sulfide selenide	scse
279	GeS₂	Germanium disulfide	ges2
280	CSe₂	Carbon diselenide	cse2
281	SCTe	Carbon sulfide Telluride	scte
282	AsO₂	Aresenic dioxide	aso2
283	SeO₂	Selenium dioxide	seo2
284	SeO₂⁺	Selenium dioxide cation	seo2+
285	TeO₂	Tellurium Dioxide	teo2
286	CS₂H⁺	Carbon disulfide, protonated	cs2h+
287	HNNO	nitrosoazane	hnno
288	CH₃CO^-	Acetyl anion	ch3co-
289	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
290	CH₃SeCH₃	dimethylselenide	dmse
291	CH₃OHH₂O	methanol water dimer	ch3ohh2o
292	CuF₂	Copper difluoride	cuf2
293	ZnF₂	Zinc difluoride	znf2
294	BrCN	Cyanogen bromide	brcn
295	ICN	Cyanogen iodide	icn
296	CaCl₂	Calcium Chloride	cacl2
297	ZnCl₂	Zinc dichloride	zncl2
298	BeBr₂	Beryllium bromide	bebr2
299	CaBr₂	Calcium dibromide	cabr2
300	CaF₂	Calcium difluoride	caf2
301	BrNO	Nitrosyl bromide	brno
302	INO	Nitrosyl iodide	ino
303	GeF₂	Germanium difluoride	gef2
304	GeCl₂	Germanium dichloride	gecl2
305	CBr₂	dibromomethylene	cbr2
306	FOO	Dioxygen monofluoride radical	foo
307	BrOO	Bromine dioxide	broo
308	OBrO	Bromine dioxide radical	obro
309	SeF₂	Selenium difluoride	sef2
310	BrOCl	Bromine hypochlorite	brocl
311	SeCl₂	Selenium Dichloride	secl2
312	SBr₂	Sulfur dibromide	sbr2
313	SeBr₂	Selenium dibromide	sebr2
314	BrOBr	Bromine oxide	brobr
315	Br₃^-	tribromide anion	br3-
316	I₃^-	triiodide	i3-
317	HCCBr	bromoacetylene	hccbr
318	CHBr₂	dibromomethyl radical	chbr2
319	CH₂BrF	Methane, bromofluoro-	ch2fbr
320	CH₂BrCl	Methane, bromochloro-	ch2clbr
321	CH₂FI	fluoroiodomethane	ch2fi
322	CH₂Br₂	dibromomethane	ch2br2
323	CH₂ClI	chloroiodomethane	ch2cli
324	CH₂BrI	bromoiodomethane	ch2bri
325	CH₂I₂	Diiodomethane	ch2i2
326	CH₃MgBr	Methyl Magnesium Bromide	ch3mgbr
327	CH₂CHF⁺	fluoroethene cation	ch2chf+
328	C₂H₃Br	vinyl bromide	c2h3br
329	C₂H₃I	Vinyl iodide	c2h3i
330	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
331	C₂H₅Br	Ethyl bromide	etbr
332	C₂H₅I	Ethyl iodide	c2h5i
333	KrF₂	Krypton difluoride	krf2
334	XeF₂	Xenon difluoride	xef2
335	B(CH₃)₃	trimethylborane	bme3
336	SiH(CH₃)₃	trimethylsilane	trimsi
337	As₄	Arsenic tetramer	as4
338	C₃H₇N	Azetidine	azet
339	As(CH₃)₃	trimethyl arsine	tmas
340	Li₂O₂	dilithium dioxide	li2o2
341	K₂O₂	dipotassium dioxide	k2o2
342	SeO₃	selenium trioxide	seo3
343	TeO₃	Tellurium trioxide	teo3
344	C₂H₂CO	cyclopropenone	c2h2co
345	HCCCHO	2-propynal	hcccho
346	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
347	H₂CS₃	thiocarbonic acid	h2cs3
348	C₃H₄O	2-Propyn-1-ol	c107197
349	C₃H₄O	Methylketene	c6004440
350	NH₂CONH₂⁺	Urea cation	urea+
351	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
352	HCOOHH₂O	Formic acid water dimer	hcoohh2o
353	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
354	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
355	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
356	Na₂F₂	Sodium Fluoride Dimer	na2f2
357	BrONO	Bromine nitrite	brono
358	COBr₂	Carbonic dibromide	cobr2
359	ScF₃	Scandium trifluoride	ScF3
360	GaF₃	Gallium trifluoride	gaf3
361	GaCl₃	Gallium trichloride	gacl3
362	BBr₃	Boron tribromide	bbr3
363	AlBr₃	Aluminum Bromide	albr3
364	ClO₃	Chlorine trioxide	clo3
365	BrO₃^-	Bromate anion	bro3-
366	CBr₃	tribromomethyl radical	cbr3
367	SeOCl₂	selenium oxychloride	seocl2
368	AsF₃	Arsenic trifluoride	asf3
369	SbF₃	Antimony Trifluoride	sbf3
370	AsCl₃	Arsenous trichloride	ascl3
371	SbCl₃	Antimony Trichloride	sbcl3
372	NBr₃	Nitrogen Tribromide	nbr3
373	PBr₃	Phosphorus tribromide	pbr3
374	AsBr₃	Arsenic tribromide	asbr3
375	NI₃	Nitrogen triiodide	ni3
376	PI₃	Phosphorus triiodide	pi3
377	BrF₃	Bromine trifluoride	brf3
378	IF₃	iodone trifluoride	if3
379	CHBrF₂	Methane, bromodifluoro-	chbrf2
380	CHFClBr	fluorochlorobromomethane	chfclbr
381	CHBrCl₂	Methane, bromodichloro-	chbrcl2
382	CHF₂I	difluoroiodomethane	chf2i
383	CHBr₂F	dibromofluoromethane	chbr2f
384	CHFClI	fluorochloroiodomethane	chfcli
385	CHCl₂I	dichloroiodomethane	chcl2i
386	CHClBr₂	Methane, dibromochloro-	chclbr2
387	CHBr₃	bromoform	chbr3
388	CHI₃	Iodoform	chi3
389	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
390	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-	chbrchbre
391	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-	chbrchbrz
392	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
393	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
394	CH₂CFCH₃	2-fluoropropene	2fpro
395	CH₃CH₂CH₂Br	n-propyl bromide	prbr
396	CH₃CHBrCH₃	i-propyl bromide	iprbr
397	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
398	C₅H₇	1,3-pentadienyl radical	pdyl
399	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
400	C₂H₃N₃	1H-1,2,4-Triazole	c288880
401	C₄H₅N	2H-pyrrole	pyrrole2
402	C₄H₅N	3H-pyrrole	pyrrole3
403	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
404	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
405	CaCO₃	Calcium Carbonate	caco3
406	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
407	H₂SeO₄	Selenic acid	h2seo4
408	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
409	C₄H₄O⁺	Furan cation	furan+
410	C₄H₄Se	selenophene	c4h4se
411	C₄H₈O	Furan, tetrahydro-	thf
412	C₄H₁₀O⁺	1-Butanol cation	butanol1+
413	BrONO₂	Bromine nitrate	brono2
414	TiCl₄	Titanium tetrachloride	ticl4
415	TiF₄	Titanium tetrafluoride	tif4
416	CF₃Br	Bromotrifluoromethane	cf3br
417	GeF₄	Germanium tetrafluoride	gef4
418	CCl₄⁺	Carbon tetrachloride cation	ccl4+
419	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
420	CBrCl₂F	bromodichlorofluoromethane	cbrcl2f
421	CF₃I	trifluoroiodomethane	cf3i
422	CBrCl₃	Methane, bromotrichloro-	cbrcl3
423	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
424	GeCl₄	Germanium Tetrachloride	gecl4
425	CBr₂ClF	dibromochlorofluoromethane	cbr2clf
426	CBr₂Cl₂	dibromodichloromethane	cbr2cl2
427	CCl₃I	trichloroiodomethane	ccl3i
428	CFBr₃	fluorotribromomethane	cfbr3
429	CFClBrI	fluorochlorobromoiodomethane	cfclbri
430	CBr₃Cl	tribromochloromethane	cbr3cl
431	CF₂I₂	difluorodiiodomethane	cf2i2
432	CBr₄	Carbon tetrabromide	cbr4
433	CCl₂I₂	dichlorodiiodomethane	ccl2i2
434	SiBr₄	Silicon tetrabromide	sibr4
435	CBr₃I	tribromoiododmethane	cbr3i
436	GeBr₄	Germanium tetrabromide	gebr4
437	CI₄	tetraiodomethane	ci4
438	SiI₄	silicon tetraiodide	sii4
439	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
440	CHClCCHCl	1,3-dichloroallene	chclcchcl
441	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
442	CH₃CBr₃	1,1,1-tribromoethane	ch3cbr3
443	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
444	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
445	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
446	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
447	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
448	C₄H₉F	1-fluorobutane	butaf1
449	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
450	XeF₄	Xenon tetrafluoride	xef4
451	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
452	C₆H₆⁺	Benzene cation	c6h6+
453	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
454	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
455	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
456	C₆H₁₂	3-methylenepentane	c760214
457	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
458	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
459	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
460	C₅H₅N	E-2,4-pentadienenitrile	bdcn
461	Li₂CO₃	Lithium Carbonate	li2co3
462	C₄H₄O₂	2(5H)-Furanone	furanone
463	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
464	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
465	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
466	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
467	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
468	CH₃CH(NH₂)COOH	Alanine	alanine
469	NH₂CH₂CH₂COOH	β–alanine	betaalanine
470	C₅H₁₂O	3-Pentanol	pentan3ol
471	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
472	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
473	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
474	C₂FCl₃	fluorotrichloroethene	c2fcl3
475	C₂Br₄	tetrabromoethene	c2br4
476	AsF₅	Arsenic pentafluoride	asf5
477	SbCl₅	Antimony pentachloride	sbcl5
478	BrF₅	bromine pentafluoride	brf5
479	IF₅	pentafluoroiodine	if5
480	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane	c2h2br4
481	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
482	C₇H₈	cycloheptatriene	cht
483	C₇H₈	Quadricyclane	qucy
484	C₆H₇N	2-Methylpyridine	mp
485	C₅H₅NO	2(1H)-Pyridinone	c72762006
486	C₅H₅NO	2(3H)-Pyridinone	c9000048
487	C₅H₅NO	2(5H)-Pyridinone	c9000037
488	C₅H₅NO	2-Pyridinol	c109104
489	C₅H₅NO	3(2H)-Pyridinone	c9000004
490	C₅H₅NO	3(4H)-Pyridinone	c9000026
491	C₅H₅NO	3(6H)-Pyridinone	c9000015
492	C₅H₅NO	3-Pyridinol	c109002
493	C₅H₅NO	4(1H)-Pryidinone	c9000060
494	C₅H₅NO	4(3H)-Pryidinone	c9000059
495	C₅H₅NO	4-Pyridinol	c626642
496	C₆H₆O	2,4-Cyclohexadienone	c24599573
497	C₆H₅SH	Benzenethiol	phsh
498	C₄H₈O₂S	Sulfolane	sulfolane
499	CH(C₂H₃)₃	trivinyl methane	tvm
500	C₆H₁₂O	hexanal	c6h12o

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

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+

H₂Br⁺

protonated hydrogen bromide

h2br+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

Ne⁺

Neon atom cation

ne+

100

Ar^-

Argon atom anion

ar-

101

Ar⁺

Argon atom cation

ar+

102

Iron atom

103

Krypton atom

104

Kr⁺

Krypton cation

kr+

105

Xenon atom

106

NeH

neon hydrogen

neh

107

NeH⁺

neon hydrogen cation

neh+

108

ArH⁺

Argon hydride cation

arh+

109

KrH⁺

Protonated Krypton

krh+

110

XeH⁺

Xenon, protonated

xeh+

111

H₂Ar

H2 Ar dimer

h2ar

112

Cobalt atom

cobalt

113

Nickel atom

114

LiK

Lithium Potassium

lik

115

NaK

Sodium Potassium

nak

116

NaK⁺

Sodium Potassium diatomic cation

nak+

117

K₂

Potassium diatomic

118

Cu₂

Copper diatomic

cu2

119

Ca₂

Calcium diatomic

ca2

120

BGa

Boron Gallium

bga

121

AlGa

Aluminum Gallium

alga

122

Ga₂

Gallium diatomic

ga2

123

Al₂H₆

dialane

al2h6

124

Ga₂H₆

digallane

ga2h6

125

CaC

Calcium monocarbide

cac

126

GeC

Germanium monocarbide

gec

127

SiGe

Silicon Germanium

sige

128

Ge₂

Germanium diatomic

ge2

129

ZnCH₂

Zinc methylene

znch2

130

CuCH₃

monomethyl copper

cuch3

131

ZnCH₃

Zinc monomethyl

znch3

132

GeH₃CH₃

methyl germane

geh3ch3

133

GaN

Gallium mononitride

gan

134

GaP

Gallium monophosphide

gap

135

GaAs

Gallium arsenide

gaas

136

TiN

Titanium mononitride

tin

137

AsN

Arsenic mononitride

asn

138

AsP

Arsenic monophosphide

asp

139

SbN

Antimony nitride

sbn

140

As₂

Arsenic diatomic

as2

141

Potassium monoxide

142

KO⁺

Potassium monoxide cation

ko+

143

CuO

Copper Monoxide

cuo

144

LiSe

Lithium monoselenide

lise

145

CaO

Calcium monoxide

cao

146

CaS

Calcium sulfide

cas

147

ZnO

zinc monoxide

zno

148

ZnS

Zinc sulfide

zns

149

ScO

Scandium monoxide

sco

150

GaO

Gallium monoxide

gao

151

GaS

Gallium monosulfide

gas

152

TiO

Titanium monoxide

tio

153

CSe

Carbon monoselenide

cse

154

CSe^-

Carbon monoselenide anion

cse-

155

CSe⁺

Carbon monoselenide cation

cse+

156

GeO

Germanium monoxide

geo

157

GeO⁺

Germanium monoxide cation

geo+

158

GeS

Germanium monosulfide

ges

159

SiSe

Silicon Monoselenide

sise

160

SiSe⁺

Silicon Monoselenide cation

sise+

161

GeSe

Germanium monoselenide

gese

162

Vanadium monoxide

163

AsO

Arsenic monoxide

aso

164

NSe

Nitrogen monoselenide

nse

165

AsS

Arsenic monosulfide

ass

166

PSe

Phosphorus monoselenide

pse

167

SeO

Selenium monoxide

seo

168

SeO^-

selenium monoxide anion

seo-

169

SeO⁺

selenium monoxide cation

seo+

170

SeS

Selenium monosulfide

ses

171

SeS^-

selenium monosulfide anion

ses-

172

SeS⁺

selenium monosulfide cation

ses+

173

TeO

Tellurium monoxide

teo

174

Se₂

Selenium diatomic

se2

175

Se₂^-

selenium diatomic anion

se2-

176

Se₂⁺

selenium diatomic cation

se2+

177

Te₂

Tellurium diatomic

te2

178

KOH

Potassium hydroxide

koh

179

CaOH

Calcium monohydroxide

caoh

180

H₂CSe

Selenoformaldehyde

h2cse

181

H₂Se₂

hydrogen diselenide

h2se2

182

CH₃SeH

Methane selenol

ch3seh

183

Potassium Fluoride

184

KCl

Potassium Chloride

kcl

185

CuF

Copper monofluoride

cuf

186

LiBr

Lithium Bromide

libr

187

LiBr^-

lithium bromide anion

libr-

188

LiBr⁺

lithium bromide cation

libr+

189

CuCl

Copper monochloride

cucl

190

NaBr

Sodium Bromide

nabr

191

NaBr^-

sodium bromide anion

nabr-

192

NaBr⁺

sodium bromide cation

nabr+

193

KBr

Potassium Bromide

kbr

194

LiI

Lithium Iodide

lii

195

NaI

Sodium Iodide

nai

196

Potassium Iodide

197

CaF

Calcium monofluoride

caf

198

CaCl

calcium monochloride

cacl

199

TiCl

Titanium Monochloride

ticl

200

ZnF

Zinc monofluoride

znf

201

ZnF^-

Zinc monofluoride anion

znf-

202

ZnF⁺

Zinc monofluoride cation

znf+

203

ZnCl

Zinc monochloride

zncl

204

CaBr

Calcium monobromide

cabr

205

ScF

Scandium monofluoride

scf

206

BBr

Boron monobromide

bbr

207

GaF

Gallium monofluoride

gaf

208

GaF⁺

Gallium monofluoride cation

gaf+

209

AlBr

Aluminum monobromide

albr

210

GaCl

Gallium monochloride

gacl

211

GaCl⁺

Gallium monochloride cation

gacl+

212

AlI

Aluminum monoiodide

ali

213

GaBr

Gallium monobromide

gabr

214

CBr

Carbon monobromide

cbr

215

GeF

Germanium monofluoride

gef

216

GeF⁺

Germanium monofluoride cation

gef+

217

GeCl

Germanium monochloride

gecl

218

GeCl⁺

Germanium monochloride cation

gecl+

219

SiBr

Silicon monobromide

sibr

220

SiBr⁺

Silicon monobromide cation

sibr+

221

AsF

Arsenic monofluoride

asf

222

NBr

nitrogen monobromide

nbr

223

AsCl

Arsenic monochloride

ascl

224

PBr

Phosphorus monobromide

pbr

225

SbF

Antimony monofluoride

sbf

226

SbCl

Antimony monochloride

sbcl

227

BrO

Bromine monoxide

bro

228

BrO^-

Bromine monoxide anion

bro-

229

BrO⁺

Bromine monoxide cation

bro+

230

SeF

Selenium monofluoride

sef

231

SBr

Sulfur monobromide radical

sbr

232

SBr⁺

Sulfur monobromide cation

sbr+

233

SeCl

Selenium monochloride

secl

234

Iodine monoxide

235

SeBr

Selenium monobromide

sebr

236

BrCl

Bromine monochloride

brcl

237

BrF

Bromine monofluoride

brf

238

BrF^-

bromine fluoride anion

brf-

239

BrF⁺

bromine fluoride cation

brf+

240

BrCl^-

bromine chloride anion

brcl-

241

BrCl⁺

bromine chloride cation

brcl+

242

Iodine monofluoride

243

Br₂

Bromine diatomic

br2

244

Br₂^-

bromine diatomic anion

br2-

245

Br₂⁺

bromine diatomic cation

br2+

246

ICl

Iodine monochloride

icl

247

IBr

Iodine monobromide

ibr

248

I₂

Iodine diatomic

249

I₂⁺

Iodine diatomic cation

i2+

250

HSiBr

monobromosilylene

hsibr

251

CHBr

bromomethylene

chbr

252

HOBr

Hypobromous acid

hobr

253

HOBr⁺

Hypobromous acid cation

hobr+

254

HOI

Hypoiodous acid

hoi

255

FHF

Hydrogen difluoride

fhf

256

CH₂Br

bromomethyl radical

ch2br

257

H₂F₂

Hydrogen fluoride dimer

h2f2

258

CH₃Br

methyl bromide

ch3br

259

GeH₃F

monofluorogermane

geh3f

260

SiH₃Br

bromosilane

sih3br

261

CH₃I

methyl iodide

ch3i

262

SiH₃I

Silyl Iodide

sih3i

263

LiNe⁺

Lithium Neon cation

line+

264

Ne₂

Neon diatomic

ne2

265

Ne₂⁺

Neon diatomic cation

ne2+

266

Ar₂

Argon diatomic

ar2

267

Ar₂⁺

Argon diatomic cation

ar2+

268

Zn(CH₃)₂

dimethyl zinc

dmz

269

KCN

Potassium cyanide

kcn

270

CuCN

Copper cyanide

cucn

271

ZnCN

Zinc monocyanide

zncn

272

ZnNC

Zinc isocyanide

znnc

273

HCNN

diazomethyl radical

hcnn

274

NH₂BHNH₂

diaminoborane

nh2bhnh2

275

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

276

TiO₂

Titanium dioxide

tio2

277

GeO₂

Germanium dioxide

geo2

278

SCSe

Carbon sulfide selenide

scse

279

GeS₂

Germanium disulfide

ges2

280

CSe₂

Carbon diselenide

cse2

281

SCTe

Carbon sulfide Telluride

scte

282

AsO₂

Aresenic dioxide

aso2

283

SeO₂

Selenium dioxide

seo2

284

SeO₂⁺

Selenium dioxide cation

seo2+

285

TeO₂

Tellurium Dioxide

teo2

286

CS₂H⁺

Carbon disulfide, protonated

cs2h+

287

HNNO

nitrosoazane

hnno

288

CH₃CO^-

Acetyl anion

ch3co-

289

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

290

CH₃SeCH₃

dimethylselenide

dmse

291

CH₃OHH₂O

methanol water dimer

ch3ohh2o

292

CuF₂

Copper difluoride

cuf2

293

ZnF₂

Zinc difluoride

znf2

294

BrCN

Cyanogen bromide

brcn

295

ICN

Cyanogen iodide

icn

296

CaCl₂

Calcium Chloride

cacl2

297

ZnCl₂

Zinc dichloride

zncl2

298

BeBr₂

Beryllium bromide

bebr2

299

CaBr₂

Calcium dibromide

cabr2

300

CaF₂

Calcium difluoride

caf2

301

BrNO

Nitrosyl bromide

brno

302

INO

Nitrosyl iodide

ino

303

GeF₂

Germanium difluoride

gef2

304

GeCl₂

Germanium dichloride

gecl2

305

CBr₂

dibromomethylene

cbr2

306

FOO

Dioxygen monofluoride radical

foo

307

BrOO

Bromine dioxide

broo

308

OBrO

Bromine dioxide radical

obro

309

SeF₂

Selenium difluoride

sef2

310

BrOCl

Bromine hypochlorite

brocl

311

SeCl₂

Selenium Dichloride

secl2

312

SBr₂

Sulfur dibromide

sbr2

313

SeBr₂

Selenium dibromide

sebr2

314

BrOBr

Bromine oxide

brobr

315

Br₃^-

tribromide anion

br3-

316

I₃^-

triiodide

i3-

317

HCCBr

bromoacetylene

hccbr

318

CHBr₂

dibromomethyl radical

chbr2

319

CH₂BrF

Methane, bromofluoro-

ch2fbr

320

CH₂BrCl

Methane, bromochloro-

ch2clbr

321

CH₂FI

fluoroiodomethane

ch2fi

322

CH₂Br₂

dibromomethane

ch2br2

323

CH₂ClI

chloroiodomethane

ch2cli

324

CH₂BrI

bromoiodomethane

ch2bri

325

CH₂I₂

Diiodomethane

ch2i2

326

CH₃MgBr

Methyl Magnesium Bromide

ch3mgbr

327

CH₂CHF⁺

fluoroethene cation

ch2chf+

328

C₂H₃Br

vinyl bromide

c2h3br

329

C₂H₃I

Vinyl iodide

c2h3i

330

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

331

C₂H₅Br

Ethyl bromide

etbr

332

C₂H₅I

Ethyl iodide

c2h5i

333

KrF₂

Krypton difluoride

krf2

334

XeF₂

Xenon difluoride

xef2

335

B(CH₃)₃

trimethylborane

bme3

336

SiH(CH₃)₃

trimethylsilane

trimsi

337

As₄

Arsenic tetramer

as4

338

C₃H₇N

Azetidine

azet

339

As(CH₃)₃

trimethyl arsine

tmas

340

Li₂O₂

dilithium dioxide

li2o2

341

K₂O₂

dipotassium dioxide

k2o2

342

SeO₃

selenium trioxide

seo3

343

TeO₃

Tellurium trioxide

teo3

344

C₂H₂CO

cyclopropenone

c2h2co

345

HCCCHO

2-propynal

hcccho

346

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

347

H₂CS₃

thiocarbonic acid

h2cs3

348

C₃H₄O

2-Propyn-1-ol

c107197

349

C₃H₄O

Methylketene

c6004440

350

NH₂CONH₂⁺

Urea cation

urea+

351

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

352

HCOOHH₂O

Formic acid water dimer

hcoohh2o

353

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

354

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

355

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

356

Na₂F₂

Sodium Fluoride Dimer

na2f2

357

BrONO

Bromine nitrite

brono

358

COBr₂

Carbonic dibromide

cobr2

359

ScF₃

Scandium trifluoride

ScF3

360

GaF₃

Gallium trifluoride

gaf3

361

GaCl₃

Gallium trichloride

gacl3

362

BBr₃

Boron tribromide

bbr3

363

AlBr₃

Aluminum Bromide

albr3

364

ClO₃

Chlorine trioxide

clo3

365

BrO₃^-

Bromate anion

bro3-

366

CBr₃

tribromomethyl radical

cbr3

367

SeOCl₂

selenium oxychloride

seocl2

368

AsF₃

Arsenic trifluoride

asf3

369

SbF₃

Antimony Trifluoride

sbf3

370

AsCl₃

Arsenous trichloride

ascl3

371

SbCl₃

Antimony Trichloride

sbcl3

372

NBr₃

Nitrogen Tribromide

nbr3

373

PBr₃

Phosphorus tribromide

pbr3

374

AsBr₃

Arsenic tribromide

asbr3

375

NI₃

Nitrogen triiodide

ni3

376

PI₃

Phosphorus triiodide

pi3

377

BrF₃

Bromine trifluoride

brf3

378

IF₃

iodone trifluoride

if3

379

CHBrF₂

Methane, bromodifluoro-

chbrf2

380

CHFClBr

fluorochlorobromomethane

chfclbr

381

CHBrCl₂

Methane, bromodichloro-

chbrcl2

382

CHF₂I

difluoroiodomethane

chf2i

383

CHBr₂F

dibromofluoromethane

chbr2f

384

CHFClI

fluorochloroiodomethane

chfcli

385

CHCl₂I

dichloroiodomethane

chcl2i

386

CHClBr₂

Methane, dibromochloro-

chclbr2

387

CHBr₃

bromoform

chbr3

388

CHI₃

Iodoform

chi3

389

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

390

CHBrCHBr

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

chbrchbre

391

CHBrCHBr

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

chbrchbrz

392

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

393

CH₂BrCH₂Cl

1-bromo-2-chloroethane

ch2brch2cl

394

CH₂CFCH₃

2-fluoropropene

2fpro

395

CH₃CH₂CH₂Br

n-propyl bromide

prbr

396

CH₃CHBrCH₃

i-propyl bromide

iprbr

397

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

398

C₅H₇

1,3-pentadienyl radical

pdyl

399

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

400

C₂H₃N₃

1H-1,2,4-Triazole

c288880

401

C₄H₅N

2H-pyrrole

pyrrole2

402

C₄H₅N

3H-pyrrole

pyrrole3

403

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

404

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

405

CaCO₃

Calcium Carbonate

caco3

406

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

407

H₂SeO₄

Selenic acid

h2seo4

408

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

409

C₄H₄O⁺

Furan cation

furan+

410

C₄H₄Se

selenophene

c4h4se

411

C₄H₈O

Furan, tetrahydro-

thf

412

C₄H₁₀O⁺

1-Butanol cation

butanol1+

413

BrONO₂

Bromine nitrate

brono2

414

TiCl₄

Titanium tetrachloride

ticl4

415

TiF₄

Titanium tetrafluoride

tif4

416

CF₃Br

Bromotrifluoromethane

cf3br

417

GeF₄

Germanium tetrafluoride

gef4

418

CCl₄⁺

Carbon tetrachloride cation

ccl4+

419

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

420

CBrCl₂F

bromodichlorofluoromethane

cbrcl2f

421

CF₃I

trifluoroiodomethane

cf3i

422

CBrCl₃

Methane, bromotrichloro-

cbrcl3

423

CBr₂F₂

Methane, dibromodifluoro-

cbr2f2

424

GeCl₄

Germanium Tetrachloride

gecl4

425

CBr₂ClF

dibromochlorofluoromethane

cbr2clf

426

CBr₂Cl₂

dibromodichloromethane

cbr2cl2

427

CCl₃I

trichloroiodomethane

ccl3i

428

CFBr₃

fluorotribromomethane

cfbr3

429

CFClBrI

fluorochlorobromoiodomethane

cfclbri

430

CBr₃Cl

tribromochloromethane

cbr3cl

431

CF₂I₂

difluorodiiodomethane

cf2i2

432

CBr₄

Carbon tetrabromide

cbr4

433

CCl₂I₂

dichlorodiiodomethane

ccl2i2

434

SiBr₄

Silicon tetrabromide

sibr4

435

CBr₃I

tribromoiododmethane

cbr3i

436

GeBr₄

Germanium tetrabromide

gebr4

437

CI₄

tetraiodomethane

ci4

438

SiI₄

silicon tetraiodide

sii4

439

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

440

CHClCCHCl

1,3-dichloroallene

chclcchcl

441

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

442

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

443

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

444

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

445

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

446

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

447

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

448

C₄H₉F

1-fluorobutane

butaf1

449

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

450

XeF₄

Xenon tetrafluoride

xef4

451

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

452

C₆H₆⁺

Benzene cation

c6h6+

453

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

454

C₆H₁₂

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

dmcb12t

455

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

456

C₆H₁₂

3-methylenepentane

c760214

457

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

458

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

459

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

460

C₅H₅N

E-2,4-pentadienenitrile

bdcn

461

Li₂CO₃

Lithium Carbonate

li2co3

462

C₄H₄O₂

2(5H)-Furanone

furanone

463

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

464

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

465

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

466

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

467

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

468

CH₃CH(NH₂)COOH

Alanine

alanine

469

NH₂CH₂CH₂COOH

β–alanine

betaalanine

470

C₅H₁₂O

3-Pentanol

pentan3ol

471

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

472

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

473

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

474

C₂FCl₃

fluorotrichloroethene

c2fcl3

475

C₂Br₄

tetrabromoethene

c2br4

476

AsF₅

Arsenic pentafluoride

asf5

477

SbCl₅

Antimony pentachloride

sbcl5

478

BrF₅

bromine pentafluoride

brf5

479

IF₅

pentafluoroiodine

if5

480

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

c2h2br4

481

C₄H₈Cl₂

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

c2211678

482

C₇H₈

cycloheptatriene

cht

483

C₇H₈

Quadricyclane

qucy

484

C₆H₇N

2-Methylpyridine

485

C₅H₅NO

2(1H)-Pyridinone

c72762006

486

C₅H₅NO

2(3H)-Pyridinone

c9000048

487

C₅H₅NO

2(5H)-Pyridinone

c9000037

488

C₅H₅NO

2-Pyridinol

c109104

489

C₅H₅NO

3(2H)-Pyridinone

c9000004

490

C₅H₅NO

3(4H)-Pyridinone

c9000026

491

C₅H₅NO

3(6H)-Pyridinone

c9000015

492

C₅H₅NO

3-Pyridinol

c109002

493

C₅H₅NO

4(1H)-Pryidinone

c9000060

494

C₅H₅NO

4(3H)-Pryidinone

c9000059

495

C₅H₅NO

4-Pyridinol

c626642

496

C₆H₆O

2,4-Cyclohexadienone

c24599573

497

C₆H₅SH

Benzenethiol

phsh

498

C₄H₈O₂S

Sulfolane

sulfolane

499

CH(C₂H₃)₃

trivinyl methane

tvm

500

C₆H₁₂O

hexanal

c6h12o

501

CF₃COCl

trifluoroacetyl chloride

cf3cocl

502

SeF₆

Selenium hexafluoride

sef6

503

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

504

CF₃CHCl₂

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

cf3chcl2

505

CHCl₂CClF₂

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

chcl2cclf2

506

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

507

C₆H₅Br

bromobenzene

bzbr

508

CH₃C₆H₄CH₃

meta-xylene

mxylene

509

CH₃C₆H₄CH₃

paraxylene

pxylene

510

C₄O₄^--

squarate dianion

c4o4--

511

C₄H₄N₂O₂

Uracil

uracil

512

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

513

CF₃CCl₃

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

cf3ccl3

514

IF₇

Iodine heptafluoride

if7

515

C₆H₄F₂

metadifluorobenzene

mdfb

516

Fe(CO)₅

Iron pentacarbonyl

ipc

517

Fe(C₅H₅)₂

ferrocene

fecp2

518

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

519

C₁₂H₈

Acenaphthylene

acenaph

520

C₁₄H₁₀

Phenanthrene

phenanthrene

521

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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