III.F.1. (I.A.4.)

List of which calculations are completed at MP4 /TZVP

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Na	Sodium atom	²S	K_h
14	LiH	Lithium Hydride	¹Σ	C_∞v
15	LiH⁺	lithium hydride cation	²Σ	C_∞v
16	NaH	sodium hydride	¹Σ	C_∞v
17	NaH⁺	sodium hydride cation	²Σ	C_∞v
18	KH	Potassium hydride	¹Σ	C_∞v
19	Be	Beryllium atom	¹S	K_h
20	Be⁺	Beryllium atom cation	²S	K_h
21	Mg	Magnesium atom	¹S	K_h
22	Mg⁺	Magnesium atom cation	²S	K_h
23	BeH	beryllium monohydride	²Σ	C_∞v
24	MgH	magnesium monohydride	²Σ	C_∞v
25	CaH	Calcium monohydride	²Σ	C_∞v
26	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
27	TiH	Titanium monohydride	⁴Φ	C_∞v
28	ZnH⁺	Zinc, protonated
29	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
30	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
31	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
32	BeH₂⁺	Beryllium dihydride cation
33	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
34	B	Boron atom	²P	K_h
35	B	Boron atom	⁴P	K_h
36	B⁺	Boron atom cation	¹S	K_h
37	Al	Aluminum atom	²P	K_h
38	Al^-	Aluminum atom anion	³P	K_h
39	Al⁺	Aluminum atom cation	¹S	K_h
40	Sc	Scandium atom	²D	K_h
41	Sc⁺	Scandium cation	³D	K_h
42	Ga	Gallium atom	²P
43	Ga^-	Gallium atom anion	³P	O_h
44	Ga⁺	Gallium atom cation	¹S
45	BH	Boron monohydride	¹Σ	C_∞v
46	BH	Boron monohydride	³Π	C_∞v
47	BH^-	boron monohydride anion	⁴Σ	C_∞v
48	ScH	Scandium monohydride	¹Σ	C_∞v
49	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
50	GaH	Gallium monohydride	¹Σ	C_∞v
51	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
52	BH₂^-	boron dihydride anion	³B₁	C_2v
53	BH₂^-	boron dihydride anion	¹A₁	C_2v
54	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
55	BH₃	boron trihydride	¹A₁^'	D_3h
56	BH₃⁺	boron trihydride cation	²B₂	C_2v
57	BH₃⁺	boron trihydride cation		C_2v
58	AlH₃	aluminum trihydride	¹A₁^'	D_3h
59	AlH₃^-	aluminum trihydride anion		C_3v
60	ScH₃	Scandium trihydride	¹A₁^'	D_3h
61	ScH₃	Scandium trihydride	¹A₁	C_3v
62	GaH₃	Gallium trihydride	¹A₁^'	D_3h
63	BH₄	borohydride	²B₂	C_2v
64	BH₄^-	borohydride anion	¹A₁	T_d
65	C	Carbon atom	³P₀	K_h
66	C	Carbon atom	³P₁	K_h
67	C^-	Carbon atom anion	²D	K_h
68	C⁺	Carbon atom cation	²P	K_h
69	Si	Silicon atom	³P	K_h
70	Si	Silicon atom	¹S	K_h
71	Si^-	Silicon atom anion	⁴S	K_h
72	Si⁺	Silicon atom cation	²P	K_h
73	Ge^-	Germanium anion	⁴S	K_h
74	Ge⁺	Germanium cation	²P	K_h
75	SiH	Silylidyne	²Π	C_∞v
76	SiH^-	silicon monohydride anion	³Σ	C_∞v
77	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
78	GeH	germylidene	²Π	C_∞v
79	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
80	CH₂	Methylene	³B₁	C_2v
81	CH₂	Methylene	³Σ_G	D_∞h
82	CH₂	Methylene	¹A₁	C_2v
83	CH₂^-	methylene anion	²B₁	C_2v
84	CH₂⁺	methylene cation	²A₁	C_2v
85	CH₂⁺	methylene cation	²Π	D_∞h
86	SiH₂	silicon dihydride	³B₁	C_2v
87	GeH₂	germylene	¹A₁	C_2v
88	GeH₂^-	germylene anion	²B₁	C_2v
89	CH₃	Methyl radical	²A₁	D_3h
90	CH₃^-	methyl anion	¹A₁	C_3v
91	CH₃⁺	methyl cation	¹A₁^'	D_3h
92	SiH₃	Silyl radical	²A₁	C_3v
93	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
94	GeH₃⁺	germyl cation	¹A₁^'	D_3h
95	CD₄	methane-d4	¹A₁	T_d
96	CH₂D₂	methane-d2	¹A₁	C_2v
97	CH₃D	methane-d	¹A₁	C_3v
98	CH₄	Methane	¹A₁	T_d
99	CH₄^-	Methane anion	²A₁	T_d
100	CH₄^-	Methane anion	²A₁	C_3v
101	CHD₃	methane-d3	¹A₁	C_3v
102	SiH₂D₂	silane-d2
103	SiH₄	Silane	¹A₁	T_d
104	GeH₄	Germane	¹A₁	T_d
105	SiH₅⁺	Silane, protonated
106	N	Nitrogen atom	⁴S	K_h
107	N	Nitrogen atom	²D	K_h
108	N⁺	Nitrogen atom cation	³P	K_h
109	P	Phosphorus atom	⁴S	K_h
110	V	Vanadium atom	⁴F	K_h
111	V⁺	Vanadium atom cation	⁵D	K_h
112	As	Arsenic atomic	⁴S	K_h
113	As^-	Arsenic anion	³P	K_h
114	As⁺	Arsenic cation	³P	K_h
115	PH	phosphorus monohydride	³Σ^-	C_∞v
116	AsH	Arsenic monohydride	¹Σ	C_∞v
117	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
118	NH₂	Amino radical	²B₁	C_2v
119	NH₂⁺	Amino cation	³B₁	C_2v
120	NH₂⁺	Amino cation	¹A₁	C_2v
121	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
122	NH₃	Ammonia	¹A₁	C_3v
123	NH₃^-	Ammonia anion	²A₁	C_3v
124	NH₃⁺	ammonia cation	²A₂^"	D_3h
125	PH₃	Phosphine	¹A₁	C_3v
126	PH₃⁺	Phosphine cation	²A₁	C_3v
127	AsH₃	Arsine	¹A₁	C_3v
128	NH₄	Ammonium radical
129	NH₄⁺	ammonium cation	¹A₁	T_d
130	PH₄	Phosphoranyl radical
131	PH₄⁺	phosphonium cation
132	O	Oxygen atom	³S	K_h
133	O⁺	Oxygen atom cation	⁴S	K_h
134	S	Sulfur atom	³P	K_h
135	S	Sulfur atom
136	S^-	Sulfur atom anion	²P	K_h
137	S⁺	Sulfur atom cation	⁴S	K_h
138	Se	Selenium atom	³P	K_h
139	Se^-	Selenium atom anion	²P	K_h
140	Se⁺	Selenium atom cation	⁴S	K_h
141	OH	Hydroxyl radical	²Π	C_∞v
142	OH^-	hydroxide anion	¹Σ	C_∞v
143	OH⁺	hydoxyl cation	³Σ	C_∞v
144	HS	Mercapto radical	²Π	C_∞v
145	HS^-	mercapto anion	¹Σ	C_∞v
146	HS⁺	sulfur monohydride cation	³Σ	C_∞v
147	CrH	Chromium hydride	⁶Σ	C_∞v
148	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
149	HSe	Selenium monohydride	²Π	C_∞v
150	HSe^-	selenium monohydride anion	¹Σ	C_∞v
151	HSe⁺	selenium monohydride cation	³Σ	C_∞v
152	H₂O	Water	¹A₁	C_2v
153	H₂O^-	water anion	²A₁	C_2v
154	H₂O^-	water anion	²A^'	C_s
155	H₂O⁺	water cation	²B₁	C_2v
156	HDO	Water-d1	¹A₁	C_2v
157	H₂S	Hydrogen sulfide	¹A₁	C_2v
158	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
159	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
160	H₂Se	Hydrogen selenide	¹A₁	C_2v
161	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
162	H₃O⁺	hydronium cation	¹A₁	C_3v
163	H₃S⁺	Sulfonium cation	¹A₁	C_3v
164	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
165	F	Fluorine atom	²P	K_h
166	F^-	Fluorine atom anion	¹S	K_h
167	F⁺	Fluorine atom cation	³S	K_h
168	F⁺	Fluorine atom cation	¹D	K_h
169	Cl	Chlorine atom	²P	K_h
170	Cl^-	Chlorine atom anion	¹S	K_h
171	Cl⁺	Chlorine atom cation	³P	K_h
172	Cl⁺	Chlorine atom cation	¹D	K_h
173	Br	Bromine atom	²P	K_h
174	Br^-	Bromine atom anion	¹S	K_h
175	Br⁺	Bromine atom cation	³P	K_h
176	HF	Hydrogen fluoride	¹Σ	C_∞v
177	HCl	Hydrogen chloride	¹Σ	C_∞v
178	HCl⁺	hydrogen chloride cation	²Π	C_∞v
179	HBr	hydrogen bromide	¹Σ	C_∞v
180	HBr^-	hydrogen bromide anion	²Σ	C_∞v
181	HBr⁺	hydrogen bromide cation	²Π	C_∞v
182	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
183	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
184	Ne	Neon atom	¹S	K_h
185	Ne	Neon atom
186	Ne⁺	Neon atom cation	²P	K_h
187	Ar	Argon atom	¹S	K_h
188	Kr	Krypton atom	¹S	K_h
189	Kr⁺	Krypton cation	²P	K_h
190	HeLi⁺	Helium Lithium cation
191	NeH	neon hydrogen	²Σ	C_∞v
192	ArH⁺	Argon hydride cation	¹Σ	C_∞v
193	KrH⁺	Protonated Krypton	¹Σ	C_∞v
194	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
195	Li₂	Lithium diatomic	¹Σ_g	D_∞v
196	Na₂	Sodium diatomic	¹Σ_g	D_∞h
197	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
198	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
199	NaK⁺	Sodium Potassium diatomic cation		1
200	K₂	Potassium diatomic	¹Σ_g	D_∞h
201	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
202	Be₂	Beryllium diatomic	³Π_g	D_∞h
203	BeMg	Beryllium Magnesium	¹Σ	C_∞v
204	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
205	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
206	LiB	Lithium boride	³Π	C_∞v
207	LiAl	Lithium Aluminum
208	NaAl	Sodium aluminum	¹Σ	C_∞v
209	BeB	Beryllium monoboride	²Π	C_∞v
210	B₂	Boron diatomic	³Σ_g	D_∞h
211	B₂	Boron diatomic	¹Σ_g	D_∞h
212	B₂	Boron diatomic	⁵Σ_u	D_∞h
213	B₂⁺	Boron diatomic cation	²Π	D_∞h
214	BAl	Boron Aluminum	³Σ	C_∞v
215	BGa	Boron Gallium	³Σ	C_∞v
216	AlGa	Aluminum Gallium	³Σ	C_∞v
217	AlGa	Aluminum Gallium	¹Σ	C_∞v
218	Ga₂	Gallium diatomic	³P_iu
219	HBBH	Diborane(2)	³Σ_G	D_∞h
220	LiBH₄	Lithium borohydride	¹A₁	C_3v
221	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
222	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
223	B₂H₆	Diborane	¹A_g	D_2h
224	B₂H₆⁺	Diborane cation
225	Al₂H₆	dialane	¹A_G	D_2h
226	Ga₂H₆	digallane	¹A_G	D_2h
227	LiC	Lithium Carbide	⁴Σ	C_∞v
228	BeC	Beryllium Carbide	³Σ^-	C_∞v
229	BeC	Beryllium Carbide
230	CaC	Calcium monocarbide
231	BC	boron monocarbide	⁴Σ^-	C_∞v
232	AlC	Aluminum carbide	⁴Σ	C_∞v
233	BSi	Boron silicide	⁴Σ	C_∞v
234	BSi	Boron silicide	²Σ	C_∞v
235	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
236	C₂	Carbon diatomic	³Σ_g^-
237	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
238	SiC	silicon monocarbide	³Σ	C_∞v
239	SiC	silicon monocarbide	¹Σ	C_∞v
240	SiGe	Silicon Germanium
241	C₂H	Ethynyl radical	²Σ	C_∞v
242	C₂H^-	Ethynyl anion	¹Σ	C_∞v
243	C₂H₂	Acetylene	¹Σ_g	D_∞h
244	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
245	C₂H₂⁺	acetylene cation
246	CCH₂	vinylidene	³B₂	C_2v
247	H₂CC^-	vinylidene anion
248	HCCH^-	acetylene anion
249	HCCH^-	acetylene anion
250	CH₃Li	methyl lithium	¹A₁	C_3v
251	CH₂BH	methyleneborane	¹A₁	C_2v
252	C₂H₃	vinyl	²A^'	C_s
253	C₂H₃^-	vinyl anion	¹A^'	C_s
254	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
255	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
256	C₂H₄	Ethylene	¹A_g	D_2h
257	C₂H₄^-	Ethylene anion	²A_g	C_2h
258	C₂H₄⁺	Ethylene cation	²B₃	D₂
259	Si₂H₄	Disilene
260	CH₃BH₂	methylborane	¹A^'	C_s
261	C₂H₅	Ethyl radical	²A^'	C_s
262	C₂H₅^-	Ethyl anion	¹A^'	C_s
263	C₂H₆	Ethane	¹A_1g	D_3d
264	C₂H₆	Ethane	¹A₁^'	D_3h
265	Si₂H₆	disilane	¹E_u	D_3d
266	LiP	Lithium monophosphide
267	LiP	Lithium monophosphide
268	BeN	Beryllium mononitride	⁴Σ	C_∞v
269	BeN	Beryllium mononitride	²Π	C_∞v
270	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
271	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
272	MgN	Magnesium Nitride
273	MgN	Magnesium Nitride
274	BP	Boron monophosphide	³Π	C_∞v
275	BP	Boron monophosphide	¹Σ	C_∞v
276	AlP	Aluminum monophosphide	³Σ	C_∞v
277	AlP	Aluminum monophosphide	³Π	C_∞v
278	AlP	Aluminum monophosphide	¹Σ	C_∞v
279	GaN	Gallium mononitride	³Π	C_∞v
280	GaN	Gallium mononitride	¹Σ	C_∞v
281	GaP	Gallium monophosphide	³Σ	C_∞v
282	GaP	Gallium monophosphide	¹Σ	C_∞v
283	GaAs	Gallium arsenide	³Π
284	GaAs	Gallium arsenide	¹Σ
285	BN	boron nitride	³Π	C_∞v
286	BN	boron nitride	¹Σ	C_∞v
287	CN	Cyano radical	²Σ	C_∞v
288	CN^-	cyanide anion	¹Σ	C_∞v
289	SiP	Silicon monophosphide	²Π	C_∞v
290	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
291	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
292	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
293	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
294	AsN	Arsenic mononitride	¹Σ	C_∞v
295	AsP	Arsenic monophosphide	¹Σ	C_∞v
296	HCN	Hydrogen cyanide	¹Σ	C_∞v
297	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
298	HNC⁺	hydrogen isocyanide cation
299	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
300	LiNH₂	lithium amide
301	HBNH	Boranimine	¹Σ	C_∞v
302	CNH₂	Aminomethylidyne radical	²B₂	C_2v
303	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
304	HCNH	methyleneazane	²A^'	CS cis
305	HCNH	methyleneazane	²A^'	CS trans
306	N₂H₂	(E)-diazene	¹A_g	C_2h
307	N₂H₂	(Z)-Diazene	¹A₁	C_2v
308	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
309	CH₂NH	Methanimine	¹A^'	C_s
310	CH₂NH⁺	Methanimine cation
311	CHNH₂	aminomethylene
312	CHNH₂⁺	Aminocarbene cation
313	CH₂PH	Phosphaethene	¹A^'	C_s
314	BH₂NH₂	Boranamine
315	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
316	N₂H₄	Hydrazine	¹A	C₂
317	N₂H₄⁺	hydrazine cation	²A_G	C_2h
318	CH₃NH₂	methyl amine	¹A^'	C_s
319	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
320	SiH₃NH₂	Silane, amino
321	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
322	BH₃PH₃	borane phosphine
323	BH₃NH₃	borane ammonia	¹A₁	C_3v
324	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
325	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
326	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
327	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
328	N₂H₇⁺	ammonia ammonium dimer
329	LiO	lithium oxide	²Σ	C_∞v
330	LiS	Lithium monosulfide	²Π	C_∞v
331	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
332	NaO	sodium monoxide	²Σ	C_∞v
333	KO	Potassium monoxide	²Σ	C_∞v
334	KO⁺	Potassium monoxide cation	³Σ	C_∞v
335	NaS	Sodium sulfide	²Π	C_∞v
336	BeO	beryllium oxide	¹Σ	C_∞v
337	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
338	CaO	Calcium monoxide	¹Σ	C_∞v
339	CaS	Calcium sulfide	¹Σ	C_∞v
340	BO	boron monoxide	²Σ	C_∞v
341	ScO	Scandium monoxide	²Σ	C_∞v
342	GaO	Gallium monoxide	²Σ	C_∞v
343	CO	Carbon monoxide	¹Σ	C_∞v
344	CO^-	carbon monoxide anion	²Π	C_∞v
345	CO⁺	carbon monoxide cation	²Σ	C_∞v
346	TiO	Titanium monoxide	³Δ	C_∞v
347	GeO	Germanium monoxide	¹Σ	C_∞v
348	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
349	GeS	Germanium monosulfide	¹Σ	C_∞v
350	SiSe	Silicon Monoselenide
351	SiSe⁺	Silicon Monoselenide cation
352	NO	Nitric oxide	²Π	C_∞v
353	NO^-	nitric oxide anion	³Σ	C_∞v
354	NO⁺	nitric oxide cation	¹Σ	C_∞v
355	NS	Mononitrogen monosulfide	²Π	C_∞v
356	NS^-	nitrogen sulfide anion	³Σ	C_∞v
357	PO	Phosphorus monoxide	²Π	C_∞v
358	PS	phosphorus sulfide	²Σ	C_∞v
359	VO	Vanadium monoxide	⁴Σ^-
360	NSe	Nitrogen monoselenide	²Π	C_∞v
361	AsS	Arsenic monosulfide	²Π	C_∞v
362	PSe	Phosphorus monoselenide	²Π	C_∞v
363	AsSe	Arsenic monoselenide	²Π	C_∞v
364	O₂	Oxygen diatomic	³Σ_g	D_∞h
365	O₂	Oxygen diatomic	¹Δ_g	D_∞h
366	O₂^-	oxygen diatomic anion	²Π	D_∞h
367	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
368	SO	Sulfur monoxide	³Σ	C_∞v
369	SO⁺	sulfur monoxide cation	²Π	C_∞v
370	S₂	Sulfur diatomic	³Σ_g	D_∞h
371	SeO	Selenium monoxide	³Σ	C_∞v
372	LiOH	lithium hydroxide	¹Σ	C_∞v
373	KOH	Potassium hydroxide	¹Σ	C_∞v
374	BeOH	beryllium monohydroxide	²A^'	C_s
375	BeOH	beryllium monohydroxide	²Σ	C_∞v
376	HBO	Boron hydride oxide	¹Σ	C_∞v
377	COH	Hydroxymethylidyne
378	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
379	HCO^-	formyl anion	¹A^'	C_s
380	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
381	NOH	Hydroxyimidogen	³A^"	C_s
382	NOH⁺	O-protonated nitric oxide	²A^'	C_s
383	HO₂	Hydroperoxy radical	²A^"	C_s
384	HO₂⁺	Hydroperoxy cation	³A^"	C_s
385	HSO⁺	Sulfur Monoxide, S-protonated
386	SOH	Sulfur Hydroxide
387	SOH⁺	Sulfur Monoxide, protonated
388	HS₂	Thiosulfeno radical	²A^"	C_s
389	H₂CO	Formaldehyde	¹A₁	C_2v
390	H₂CO^-	formaldehyde anion	²A^'	C_s
391	H₂CO^-	formaldehyde anion
392	H₂CO⁺	formaldehyde cation	²B₂	C_2v
393	HOCH	hydroxycarbene	¹A^'	CS trans
394	HOCH	hydroxycarbene	¹A^'	CS cis
395	H₂CS	Thioformaldehyde	¹A₁	C_2v
396	H₂CS^-	thioformaldehyde anion
397	H₂CS^-	thioformaldehyde anion
398	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
399	H₂NO	nitroxide	²B₁	C_2v
400	H₂NO	nitroxide	²A^'	C_s
401	H₂O₂	Hydrogen peroxide	¹A	C₂
402	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
403	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
404	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
405	H₂OO	water oxide
406	HOSH	hydrogen thioperoxide
407	H₂S₂	Disulfane	¹A	C₂
408	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
409	CH₂OH	Hydroxymethyl radical	²A	C₁
410	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
411	CH₃O^-	methoxy anion	¹A₁	C_3v
412	CH₃O⁺	Methoxy cation	³A₁	C_3v
413	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
414	NH₂OH	hydroxylamine	¹A^'	C_s
415	NH₂OH⁺	Hydroxylamine cation
416	NH₃O	Ammonia Oxide	¹A₁	C_3v
417	H₂POH	Phosphinous acid	¹A₁^'	CS trans
418	H₂POH	Phosphinous acid	¹A₁^'	CS cis
419	H₃PO	Phosphine oxide	¹A₁	C_3v
420	NH₂SH	Thiohydroxylamine
421	NH₂SH	Thiohydroxylamine
422	NH₃S	sulfidoazane
423	CH₃OH	Methyl alcohol	¹A^'	C_s
424	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
425	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
426	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
427	CH₃OH⁺	Methyl alcohol cation	²A	C₁
428	CH₃SH	Methanethiol	¹A^'	C_s
429	CH₃SH⁺	Methanethiol cation	²A^"	C_s
430	SiH₃OH	silanol
431	NH₂OH₂⁺	protonated hydroxylamine
432	NH₃OH⁺	N-protonated hydroxylamine
433	H₂OH₂O	water dimer	¹A^'	C_s
434	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
435	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
436	LiF	lithium fluoride	¹Σ	C_∞v
437	LiCl	lithium chloride	¹Σ	C_∞v
438	NaF	sodium fluoride	¹Σ	C_∞v
439	NaF⁺	sodium fluoride cation	²Σ	C_∞v
440	NaCl	Sodium Chloride	¹Σ	C_∞v
441	LiBr	Lithium Bromide	¹Σ	C_∞v
442	LiF⁺	lithium fluoride cation	²Π	C_∞v
443	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
444	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
445	TiCl	Titanium Monochloride	⁴Σ	C_∞v
446	ZnF	Zinc monofluoride	²Σ	C_∞v
447	CaBr	Calcium monobromide
448	BF	Boron monofluoride	¹Σ	C_∞v
449	AlCl	Aluminum monochloride	¹Σ	C_∞v
450	ScF	Scandium monofluoride	¹Σ	C_∞v
451	BBr	Boron monobromide	¹Σ	C_∞v
452	GaF	Gallium monofluoride	¹Σ	C_∞v
453	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
454	AlBr	Aluminum monobromide
455	GaCl	Gallium monochloride	¹Σ_G	C_∞v
456	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
457	CF	Fluoromethylidyne	²Π	C_∞v
458	SiF	silicon monofluoride	²Π	C_∞v
459	SiF^-	silicon monofluoride anion	³Σ	C_∞v
460	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
461	CBr	Carbon monobromide	²Π	C_∞v
462	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
463	GeCl⁺	Germanium monochloride cation
464	SiBr	Silicon monobromide	²Π	C_∞v
465	SiBr⁺	Silicon monobromide cation
466	NCl	nitrogen monochloride	³Σ	C_∞v
467	AsF	Arsenic monofluoride	³Σ	C_∞v
468	AsF	Arsenic monofluoride	¹Δ	C_∞v
469	NBr	nitrogen monobromide	³Σ^-	C_∞v
470	AsCl	Arsenic monochloride	³Σ	C_∞v
471	PBr	Phosphorus monobromide
472	FO	Oxygen monofluoride	²Π	C_∞v
473	SF	Monosulfur monofluoride	²Π	C_∞v
474	SCl	sulfur monochloride	²Π	C_∞v
475	BrO	Bromine monoxide	²Π	C_∞v
476	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
477	SeF	Selenium monofluoride	²Π	C_∞v
478	SeCl	Selenium monochloride	²Π	C_∞v
479	BrCl	Bromine monochloride	¹Σ	C_∞v
480	F₂	Fluorine diatomic	¹Σ_g	D_∞h
481	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
482	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
483	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
484	ClF⁺	clorine monofluoride cation	²Π	C_∞v
485	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
486	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
487	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
488	BrF	Bromine monofluoride	¹Σ	C_∞v
489	Br₂	Bromine diatomic	¹Σ_g	D_∞h
490	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
491	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
492	HCF	Fluoromethylene	¹A^'	C_s
493	HCF	Fluoromethylene	³A^"	C_s
494	HCCl	Chloromethylene	¹A^'	C_s
495	HCCl	Chloromethylene	³A^"	C_s
496	HOCl	hypochlorous acid	¹A^'	C_s
497	HOCl⁺	hypochlorous acid cation
498	HOBr	Hypobromous acid	¹A^'	C_s
499	HOBr⁺	Hypobromous acid cation	²A^"	C_s
500	F₂H⁺	Fluorine, protonated	¹A^'	C_s
501	ClFH⁺	Chlorine fluoride, F-protonated
502	FClH⁺	Chlorine fluoride, Cl-protonated
503	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
504	CH₂Br	bromomethyl radical
505	CH₂F	fluoromethyl radical	²A	C_s
506	CH₂F⁺	fluoromethyl cation
507	CH₂Cl⁺	chloromethyl cation
508	CH₂Cl	chloromethyl radical	²A^'	C_s
509	CH₂Cl	chloromethyl radical	²B₁	C_2v
510	NH₂Cl	chloramine	¹A^'	C_s
511	CH₃F⁺	methyl fluoride cation
512	CD₃F	methylfluoride-d3	¹A₁	C_3v
513	CH₃F	Methyl fluoride	¹A₁	C_3v
514	CD₃Cl	methyl chloride d3	¹A₁	C_3v
515	CH₃Cl	Methyl chloride	¹A₁	C_3v
516	SiH₃Cl	chlorosilane	¹A₁	C₁
517	CH₃Br	methyl bromide	¹A₁	C_3v
518	NH₃Cl⁺	protonated monochloroammonia
519	CH₃ClH⁺	methyl chloride, protonated
520	NH₄Cl	Ammonium chloride
521	LiNe⁺	Lithium Neon cation
522	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
523	Ar₂	Argon diatomic	¹S_g	D_∞h
524	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
525	Li₃	Lithium trimer	²B₂	C_2v
526	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
527	C₃	carbon trimer	¹Σ_g	D_∞h
528	C₃	carbon trimer	¹A₁	C_2v
529	C₃H₃	cyclopropenyl radical	²A^'	C_s
530	C₃H₄	cyclopropene	¹A₁	C_2v
531	CH₃CCH	propyne	¹A^'	C_3v
532	C₃H₅	Allyl radical	²A₂	C_2v
533	C₃H₅	Allyl radical	²A^"	C_s
534	CH₃CHCH	1-propenyl radical	²A^'	C_s
535	C₃H₆	Cyclopropane	¹A₁^'	D_3h
536	CH₂CHCH₃	Propene	¹A^'	C_s
537	C₃H₇	n-Propyl radical	²A^"	C₁
538	C₃H₇⁺	cyclopropane, protonated
539	CH₃CHCH₃	Isopropyl radical	²A	C₂
540	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
541	C₃H₈	Propane	¹A₁	C_2v
542	Si₃H₈	trisilane
543	LiCN	lithium cyanide	¹Σ	C*V LiCN
544	LiCN	lithium cyanide	¹A^'	C_s
545	LiCN	lithium cyanide	¹Σ	C*V LiNC
546	NaCN	Sodium Cyanide	¹Σ	C_∞v
547	NaCN	Sodium Cyanide	¹A	C_s
548	NaCN	Sodium Cyanide	¹Σ	C_∞v
549	KCN	Potassium cyanide	¹Σ	C_∞v
550	KCN	Potassium cyanide	¹Σ	C_∞v
551	KCN	Potassium cyanide	¹A^'	C_s
552	ZnCN	Zinc monocyanide	²Σ	C_∞v
553	ZnNC	Zinc isocyanide	²Σ	C_∞v
554	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
555	NCN	Cyanoimidogen	³Σ_g	D_∞h
556	NCN	Cyanoimidogen	¹Σ_g	D_∞h
557	N₃	azide radical	²Π_g	D_∞h
558	N₃⁺	azide cation	³Σ_g	D_∞h
559	N₃⁺	azide cation	³Σ	C_∞v
560	HCCN	cyanomethylene	³A^"	C_s
561	HCCN	cyanomethylene	³Σ	C_∞v
562	HCCN	cyanomethylene
563	HN₃⁺	Hydrazoic acid cation
564	HNCNH	diiminomethane	¹A	C₂
565	NH₂CN	cyanamide	¹A₁	C_2v
566	HNNNH⁺	1,2-Triazadienium
567	CH₃CN	Acetonitrile	¹A₁	C_3v
568	CH₃CN^-	acetonitrile anion	²E	C_3v
569	CH₃CN^-	acetonitrile anion	²A^'	C_s
570	CHNCH₂	2H-Azirine
571	CHNHCH	1H-Azirine
572	H₂CCNH	Ethenimine
573	H₂CNCH	methyleneaminomethylene
574	HCCNH₂	Ethynamine
575	HCNCH₂⁺	2H-Azirine cation
576	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
577	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
578	NH₂CNH⁺	cyanamide, cn protonated
579	NH₃CN⁺	cyanamide, amine protonated
580	CH₂CHNH	vinylazine	²A^"	CS cis
581	CH₂CHNH	vinylazine	²A^"	CS trans
582	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
583	CH₃CHNH	ethanimine	¹A^'	CS NH down
584	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
585	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
586	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
587	CH₃CH₂NH₂	Ethylamine
588	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
589	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
590	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
591	Li₂O	dilithium oxide	¹Σ_g	D_∞h
592	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
593	Li₂S	dilithium sulfide	¹A₁	C_2v
594	Na₂O	disodium monoxide	¹Σ_g	Linear
595	Na₂O	disodium monoxide	¹A₁	C_2v
596	Na₂S	Sodium sulfide
597	Na₂S	Sodium sulfide
598	NaO₂	Sodium superoxide
599	CCO	Dicarbon monoxide	³Σ	C_∞v
600	CCO	Dicarbon monoxide	¹Π	C_∞v
601	NCO	isocyanato radical	²Π	C_∞v
602	N₂O	Nitrous oxide	¹Σ	C_∞v
603	N₂O^-	Nitrous oxide anion	²A^'	C_s
604	NNS	Nitrogen sulfide	¹Σ	C_∞v
605	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
606	CO₂	Carbon dioxide	¹Σ_g	D_∞h
607	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
608	OCS	Carbonyl sulfide	¹Σ	C_∞v
609	CS₂	Carbon disulfide	¹Σ_g	D_∞h
610	CS₂^-	Carbon disulfide anion	²A₁	C_2v
611	TiO₂	Titanium dioxide	¹A₁	C_2v
612	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
613	OCSe	Carbonyl selenide	¹Σ	C_∞v
614	SCSe	Carbon sulfide selenide
615	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
616	CSe₂	Carbon diselenide	¹A₁	D_∞h
617	NO₂	Nitrogen dioxide	²A₁	C_2v
618	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
619	NSO	sulfinyl amidogen
620	SNO	Nitrogen oxide sulfide
621	AsO₂	Aresenic dioxide	²A₁	C_2v
622	O₃	Ozone	¹A₁	C_s
623	SO₂	Sulfur dioxide	¹A₁	C_2v
624	S₃	Sulfur trimer	¹A₁	C_2v
625	S₃	Sulfur trimer
626	S₃⁺	Sulfur trimer cation	²B₂	C_2v
627	SeO₂	Selenium dioxide	¹A₁	C_2v
628	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
629	HCCO	ketenyl radical	²Π	C_∞v
630	HCCO	ketenyl radical	²A^"	C_s
631	HCNO	fulminic acid	¹Σ	C_∞v
632	HCNO	fulminic acid	¹A^'	C_s
633	HNCS	Isothiocyanic acid
634	HSCN	thiocyanic acid	¹A^'	C_s
635	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
636	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
637	HCOO	formate neutral radical	²A^'	C_s
638	HOCO	Hydrocarboxyl radical	¹A^'	cis
639	HOCO	Hydrocarboxyl radical	¹A^'	trans
640	O₃H⁺	protonated ozone	¹A^'	C_s
641	O₃H⁺	protonated ozone
642	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
643	C₂H₂O	Oxirene	¹A₁	C_2v
644	CH₂CO	Ketene	¹A₁	C_2v
645	CH₂CS	Thioketene
646	Be(OH)₂	Beryllium hydroxide
647	Be(OH)₂	Beryllium hydroxide
648	NH₂NO	Nitrosamide	¹A	C₁
649	H₂COO	Dioxymethyl radical	²A^'	C_s
650	H₂COO⁺	dioxymethyl cation	²A^'	C_s
651	HCOOH	Formic acid	¹A^'	C_s
652	HCOOH	Formic acid
653	H₂O₃	Hydrogen trioxide	¹A	C₂
654	HSSSH	trisulfane	¹A^'	C_s
655	NaOCH₃	Sodium methoxide	¹A₁	C_3v
656	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
657	BH₃CO	Borane carbonyl	¹A₁	C_3v
658	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
659	CH₂COH⁺	ketene, protonated
660	CH₂NOH	formaldoxime	¹A^'	C_s
661	CH₃NO	nitrosomethane	¹A^'	C_s
662	CHONH₂	formamide	¹A^'	Planar
663	CHONH₂	formamide	¹A	Non-Planar
664	CNOH₃	1,2-oxaziridine	¹A	C₁
665	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
666	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
667	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
668	CHSNH₂	thioformamide
669	NHCHSH	Methanimidothioic acid
670	C₂H₄O	Ethylene oxide	¹A₁	C_2v
671	C₂H₄O⁺	ethylene oxide cation
672	CH₃CHO	Acetaldehyde	¹A^'	C_s
673	CH₃CHO⁺	acetaldehyde cation
674	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
675	C₂H₄S	Thiirane	¹A₁	C_2v
676	CH₂CHSH	Ethenethiol
677	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
678	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
679	NH₂CHOH⁺	Formamide, O-protonated
680	CH₂(OH)₂	methanediol	¹A	C₂
681	CH₃SSH	Hydrogen methyl disulfide
682	HSCH₂SH	Methanedithiol
683	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
684	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
685	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
686	NH₂CH₂OH	aminomethanol
687	CH₃CH₂SH	ethanethiol	¹A^'	C_s
688	CH₃CH₂SH	ethanethiol	¹A	C₁
689	CH₃SCH₃⁺	dimethyl sulfide cation
690	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
691	CuF₂	Copper difluoride	²Π_g	D_∞h
692	CNF	iso cyanogen fluoride	¹Σ	C_∞v
693	BrCN	Cyanogen bromide	¹Σ	C_∞v
694	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
695	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
696	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
697	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
698	CaBr₂	Calcium dibromide
699	FCO	Carbonyl fluoride	²A^'	C_s
700	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
701	ClCO	carbonyl monochloride	²A^'	C_s
702	BF₂	Boron difluoride radical	²A₁	C_2v
703	FNS	Thionitrosyl fluoride	¹A^'	C_s
704	FSN	Thiazyl fluoride	¹A^'	C_s
705	OPCl	Phosphorus oxychloride
706	CF₂	Difluoromethylene	¹A₁	D_∞h
707	CFCl	chlorofluoromethylene	¹A^'	C_s
708	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
709	GeF₂	Germanium difluoride	¹A₁	C_2v
710	CBr₂	dibromomethylene	¹A₁	C_2v
711	CBr₂	dibromomethylene	³B₁	C_2v
712	OClO^-	Chlorine dioxide anion	¹A^'	C_s
713	ClSO	Sulfur chloride oxide	²A^"	C_s
714	BrOO	Bromine dioxide
715	OBrO	Bromine dioxide radical	²B₁	C_2v
716	PF₂	Phosphorus difluoride
717	FClO	chlorosyl fluoride	¹A^'	C_s
718	ClOF	Chlorine hypofluorite	¹A^'	C_s
719	SF₂	sulfur difluoride	¹A₁	C_2v
720	SF₂^-	sulfur difluoride anion	²A^'	C_s
721	SF₂^-	sulfur difluoride anion	²Π	D_∞h
722	SCl₂	Sulfur dichloride	¹A₁	C_2v
723	F₃^-	trifluoride anion	¹Σ_g	D_∞h
724	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
725	SFCl	Sulfur chloride fluoride
726	HCCCl	Chloroacetylene	¹Σ	C_∞v
727	HCCBr	bromoacetylene	¹Σ	C_∞v
728	HFCO⁺	formyl fluoride cation	²A^'	C_s
729	CHCl₂	dichloromethyl radical	²B₁	C_2v
730	CHCl₂	dichloromethyl radical	²A^'	C_s
731	CHF₂⁺	difluoromethyl cation
732	CHFCl	Chlorofluoromethyl radical
733	CHFCl⁺	Chlorofluoromethyl cation
734	CHCl₂⁺	dichloromethyl cation
735	CHBr₂	dibromomethyl radical
736	NHF₂	difluoramine
737	NHCl₂	dichloroamine
738	SiH₂F₂	difluorosilane
739	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
740	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
741	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
742	CH₂Br₂	dibromomethane	¹A₁	C_2v
743	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
744	CH₃MgBr	Methyl Magnesium Bromide
745	CH₂FOH	fluoromethanol
746	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
747	CHClCH₃	1-chloroethyl radical	²A	C₁
748	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
749	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
750	C₄	Carbon tetramer	³Σ_g	D_∞h
751	C₄	Carbon tetramer
752	C₄H₂	Diacetylene	¹Σ_g	D_∞h
753	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
754	C₄H₄	cyclobutadiene	¹A_g	D_2h
755	C₄H₄	Tetrahedrane
756	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
757	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
758	C₄H₈	methylcyclopropane	¹A^'	C_s
759	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
760	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
761	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
762	Li₃N	trilithium nitride	¹A^'	D_3h
763	Li₃N	trilithium nitride	¹A₁	C_3v
764	C₂N₂	Cyanogen	¹Σ_g	D_∞h
765	As₄	Arsenic tetramer	¹A₁	T_d
766	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
767	H₂CNCN	cyanamide, methylene
768	HNCCNH	Ethenediimine
769	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
770	CH₃N₃	methyl azide	¹A^'	C_s
771	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
772	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
773	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
774	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
775	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
776	H₂NCHCHNH₂	diaminoethylene
777	CH₇N₃	triaminomethane
778	C₄H₈	cyclobutane	¹A₁	D_2d
779	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
780	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
781	N(SiH₃)₃	trisilylamine
782	(CH₃)₃NH⁺	protonated trimethyl amine
783	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
784	C₃O	Tricarbon monoxide	¹Σ	C_∞v
785	ONNO	NO dimer	¹A₁	cis C2V
786	S₂N₂	Disulfur dinitride	¹A_G	D_2h
787	CS₃^--	Carbonotrithioate
788	NO₃^-	nitrate anion	¹A₁^'	D_3h
789	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
790	SO₃	Sulfur trioxide	¹A₁^'	D_3h
791	SeO₃	selenium trioxide	¹A₁^'	D_3h
792	S₄	Sulfur tetramer
793	S₄	Sulfur tetramer
794	S₄	Sulfur tetramer
795	NH₂NO₂	nitramide	¹A^'	C_s
796	C₃H₂O	Propadienal
797	C₃H₂O	Propadienal
798	H₂SO₃	Sulfurous acid	¹A^'	C_s
799	CH₃NCO	methylisocyante
800	HOCH₂CN	cyanomethanol
801	CH₃NO₂	Methane, nitro-	¹A^'	C_s
802	NH₂COOH	Carbamic acid	¹A^'	C_s
803	NH₂COOH	Carbamic acid	¹A	C₁
804	H₃AlO₃	Aluminum hydroxide
805	NH₂CONH₂	Urea	¹A	C₂
806	NH₂CONH₂	Urea	¹A^'	C_s
807	NH₂CONH₂	Urea	¹A₁	C_2v
808	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
809	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
810	CH₃COCH₂	Acetonyl radical	²A^"	C_s
811	CH₂C(OH)NH₂	1-amino vinyl alchohol
812	CH₃C(OH)=NH	Ethaninidic acid
813	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
814	HCONHCH₃	N-methylformamide	¹A^'	CS cis
815	HCONHCH₃	N-methylformamide	¹A^'	CS trans
816	CH₃CSNH₂	Ethanethioamide
817	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
818	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
819	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
820	C₃H₅OH	Cyclopropanol	¹A	C₁
821	C₃H₆O	2-Propen-1-ol	¹A	C₁
822	C₃H₆O	Acetone enol	¹A^'	C_s
823	C₃H₆O	Oxetane	¹A₁	C_2v
824	C₃H₆O	Oxetane	¹A^'	C_s
825	CH₃CH₂CHO	Propanal	¹A^'	C_s
826	CH₃COCH₃^-	acetone anion	²A^'	C_s
827	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
828	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
829	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
830	Li₂F₂	Lithium fluoride dimer
831	FNO₂	Nitryl fluoride	¹A₁	C_2v
832	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
833	ClONO	chlorine nitrite	¹A^'	CS cis
834	CF₂O⁺	Carbonic difluoride cation
835	Cl₂CS	Thiophosgene	¹A₁	C_2v
836	BF₃	Borane, trifluoro-	¹A^'	D_3h
837	BF₃⁺	boron trifluoride cation	²B₂	C_2v
838	BF₃⁺	boron trifluoride cation
839	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
840	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
841	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
842	BCl₃⁺	Boron Trichloride cation
843	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
844	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
845	BBr₃	Boron tribromide	¹A₁^'	D_3h
846	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
847	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
848	CF₂Cl	difluorochloromethyl radical
849	SiF₃	Silicon trifluoride radical	²A₁	C_3v
850	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
851	CFCl₂	dichlorofluoromethyl radical
852	CBr₃	tribromomethyl radical
853	ClO₂F	Chloryl fluoride	¹A^'	C_s
854	F₂SO	Thionyl Fluoride	¹A^'	C_s
855	ClOOCl	Dichlorine dioxide	¹A	C₂
856	SSCl₂	Thiothionyl chloride
857	NCl₃	nitrogen trichloride	¹A₁	C_3v
858	AsCl₃	Arsenous trichloride	¹A₁	C_3v
859	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
860	PBr₃	Phosphorus tribromide	¹A₁	C_3v
861	SF₃	Sulfur trifluoride	²A^'	C_s
862	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
863	ClF₃	Chlorine trifluoride	¹A₁	C_2v
864	HClO₃	Chloric Acid	¹A^'	C_s
865	HClO₃	Chloric Acid	¹A	C₁
866	SiHF₃	trifluorosilane
867	CDCl₃	trichloromethane-d	¹A₁	C_3v
868	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
869	CHFClBr	fluorochlorobromomethane	¹A	C₁
870	CHBr₂F	dibromofluoromethane
871	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
872	AsF₃H⁺	Arsenic trifluoride, protonated
873	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
874	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
875	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
876	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
877	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
878	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
879	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
880	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
881	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
882	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
883	CH₂CHCH₂F	Allyl Fluoride
884	CH₂FCH₂OH	2-fluoroethanol
885	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
886	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
887	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
888	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
889	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
890	B₅H₉	pentaborane9
891	C₅H₄	pentatetraene
892	C₅H₆	Propellane	¹A₁	D_3h
893	C₅H₈	Bicyclo[1.1.1]pentane
894	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
895	CH₂N₄	1H-Tetrazole	¹A^'	C_s
896	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
897	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
898	C₄H₄N	pyrrolide radical	²A₂	C_2v
899	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
900	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
901	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
902	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
903	C₄H₅N	Pyrrole	¹A₁	C_2v
904	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
905	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
906	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
907	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
908	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
909	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
910	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
911	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
912	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
913	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
914	ONONO	Nitrosyl nitrite	¹A₁	C_2v
915	HOONO₂	peroxy nitric acid	¹A	C₁
916	HSO₄^-	bisulfate anion	¹A^'	C_s
917	C₃H₂O₂	Propiolic acid	¹A^'	C_s
918	CHOOCHO	diformyl ether
919	H₂SeO₄	Selenic acid	¹A	C₂
920	C₃H₃NO	Oxazole	¹A^'	C_s
921	C₃H₃NS	Thiazole
922	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
923	C₄H₄Se	selenophene
924	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
925	HOCHCCHOH	allenediol	¹A	C₂
926	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
927	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
928	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
929	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
930	CH₂CHSCHCH₂	Divinyl sulfide
931	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
932	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
933	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
934	C₄H₁₀O	1-Butanol	¹A^'	C_s
935	C₄H₁₀O	Methyl propyl ether	¹A	C₁
936	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
937	C₄H₉SH	1-Butanethiol
938	BrONO₂	Bromine nitrate	¹A^'	C_s
939	TiF₄	Titanium tetrafluoride	¹A₁	T_d
940	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
941	CBrCl₂F	bromodichlorofluoromethane
942	CBr₂ClF	dibromochlorofluoromethane
943	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
944	CFBr₃	fluorotribromomethane	¹A₁	C_3v
945	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
946	CBr₄	Carbon tetrabromide	¹A₁	T_d
947	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
948	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
949	SeF₄	Selenium tetrafluoride
950	CF₃OH	trifluoromethanol	¹A^'	C_s
951	CH₂ClCCCl	1,3-dichloropropyne
952	CHCl₂CCH	3,3-dichloropropyne
953	CHCl₂CHO	dichloroacetaldehyde
954	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
955	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
956	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
957	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
958	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
959	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
960	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
961	C₂H₂N₂O	Furazan
962	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
963	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
964	C₆H₂	hexatriyne	¹Σ_g	D_∞h
965	C₆H₅^-	phenyl anion	¹A₁	C_2v
966	C₆H₆	Prismane
967	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
968	C₆H₆	Benzvalene	¹A₁	C_2v
969	C₆H₆	Dewar Benzene
970	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
971	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
972	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
973	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
974	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
975	C₆H₁₀	3-Hexyne	¹A₁	C_2v
976	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
977	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
978	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
979	C₆H₁₂	hex-1-ene	¹A^'	C_s
980	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
981	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
982	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
983	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
984	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
985	C₃H₂O₃	vinylene carbonate
986	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
987	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
988	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
989	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
990	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
991	C₅H₆O	2H-Pyran
992	C₅H₆O	Pentadienal
993	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
994	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
995	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
996	C₅H₈O	Cyclopentanone	¹A	C₂
997	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
998	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
999	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1000	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1001	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1002	C₄F₂	difluorobutadiyne
1003	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1004	C₂ClF₃	Ethene, chlorotrifluoro-
1005	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1006	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1007	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1008	C₂Br₄	tetrabromoethene
1009	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1010	SiF₅^-	silicon pentafluoride anion
1011	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1012	SF₅	Sulfur pentafluoride	²A₁	C_4v
1013	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1014	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1015	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1016	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1017	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1018	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1019	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1020	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1021	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1022	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1023	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1024	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1025	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1026	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1027	C₇H₁₀	Norbornene
1028	F₂CCCF₂	tetrafluoroallene
1029	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1030	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1031	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1032	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1033	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1034	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1035	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1036	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1037	C₈H₆	Calicene	¹A₁	C_2v
1038	S₄N₄	Tetrasulfur tetranitride
1039	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1040	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1041	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1042	C₆H₄Cl₂	1,4-dichlorobenzene
1043	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1044	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1045	C₉H₂₀	Nonane	¹A₁	C_2v
1046	C(CN)₄	tetracyanomethane	¹A₁	T_d
1047	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1048	C₃F₆	hexafluoropropene
1049	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1050	C₁₀H₈	Azulene	¹A₁	C_2v
1051	C₁₀H₈	naphthalene	¹A_g	D_2h
1052	C₁₀H₁₀	bullvalene
1053	C₁₂H₈	biphenylene	¹A_g	D_2h
1054	C₆H₅COC₆H₅	benzophenone	¹A	C₂

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Li⁺	Lithium atom cation	li+
11	Na^-	Sodium atom anion	na-
12	Na⁺	Sodium atom cation	na+
13	K	Potassium atom	k
14	K^-	Potassium atom anion	k-
15	K⁺	Potassium atom cation	k+
16	Cu	Copper atom	cu
17	Cu^-	Copper atom anion	cu-
18	Cu⁺	Copper atom cation	cu+
19	LiH^-	lithium hydride anion	lih-
20	NaH^-	sodium hydride anion	nah-
21	KH⁺	Potassium hydrogen cation	kh+
22	CuH	Copper monohydride	cuh
23	Be^-	Beryllium atom anion	be-
24	Mg^-	Magnesium atom anion	mg-
25	Ca	Calcium atom	ca
26	Ca^-	Calcium atom anion	ca-
27	Ca⁺	Calcium atom cation	ca+
28	Zn	Zinc atom	zn
29	Zn^-	Zinc atom anion	zn-
30	Zn⁺	Zinc atom cation	zn+
31	BeH^-	berylium monohydride anion	beh-
32	BeH⁺	beryllium monohydride cation	beh+
33	MgH^-	magnesium monohydride anion	mgh-
34	MgH⁺	magnesium monohydride cation	mgh+
35	ZnH	Zinc monohydride	znh
36	CaH₂	Calcium Hydride	cah2
37	ZnH₂	Zinc hydride	znh2
38	B^-	Boron atom anion	b-
39	BH^-	boron monohydride anion	bh-
40	BH⁺	boron monohydride cation	bh+
41	AlH	aluminum monohydride	alh
42	AlH^-	aluminum monohydride anion	alh-
43	AlH⁺	aluminum monohydride cation	alh+
44	BH₂	boron dihydride	bh2
45	AlH₂	aluminum dihydride	alh2
46	AlH₂^-	aluminum dihydride anion	alh2-
47	AlH₂⁺	aluminum dihydride cation	alh2+
48	BH₃^-	boron trihydride anion	bh3-
49	AlH₃⁺	aluminum trihydride cation	alh3+
50	AlH₄^-	Aluminum tetrahydride anion	alh4-
51	C^-	Carbon atom anion	c-
52	Ti	Titanium atom	ti
53	Ti^-	Titanium atom anion	ti-
54	Ti⁺	Titanium atom cation	ti+
55	Ge	Germanium atom	ge
56	Sn	Tin atom	sn
57	Sn⁺	Tin cation	sn+
58	CH	Methylidyne	ch
59	CH^-	methylidyne anion	ch-
60	CH⁺	Methylidyne cation	ch+
61	SiH₂	silicon dihydride	sih2
62	SiH₂^-	silicon dihydride anion	sih2-
63	SiH₂⁺	silicon dihydride cation	sih2+
64	SiH₃^-	Silyl anion	sih3-
65	GeH₃	Germyl radical	geh3
66	CH₄⁺	Methane cation	ch4+
67	SiH₄⁺	Silane cation	sih4+
68	SnH₄	Stannane	snh4
69	N^-	Nitrogen atom anion	n-
70	P^-	Phosphorus atom anion	p-
71	P⁺	Phosphorus atom cation	p+
72	Sb	Antimony atom	sb
73	NH	Imidogen	nh
74	NH^-	Imidogen anion	nh-
75	NH⁺	imidogen cation	nh+
76	PH^-	phosphorus monohydride anion	ph-
77	PH⁺	phosphorus monohydride cation	ph+
78	AsH	Arsenic monohydride	ash
79	SbH	Antimony monohydride	sbh
80	ND₂	Amidogen-d2	nd2
81	NH₂^-	amino anion	nh2-
82	PH₂	Phosphino radical	ph2
83	PH₂^-	Phosphino anion	ph2-
84	PH₂⁺	Phosphino cation	ph2+
85	AsH₂	Arsenic dihydride	ash2
86	ND₃	Ammonia-d3	nd3
87	AsH₃⁺	Arsine cation	ash3+
88	SbH₃	Stibine	sbh3
89	AsH₄⁺	Arsonium	ash4+
90	O^-	Oxygen atom anion	o-
91	Cr	Chromium atom	cr
92	Te	Tellurium atom	te
93	Te⁺	Tellurium atom cation	te+
94	DO	Hydroxyl-d	od
95	DS	Mercapto-d	ds
96	TeH	Telluryl radical	teh
97	D₂O	Deuterium oxide	d2o
98	D₂S	Hydrogen sulfide-d2	d2s
99	H₂Te	Hydrogen Telluride	h2te
100	Mn	Manganese atom	mn
101	I	Iodine atom	iodine
102	I^-	Iodine atom anion	iodine-
103	I⁺	Iodine atom cation	iodine+
104	DF	Hydrofluoric acid-d	df
105	HF^-	hydrogen fluoride anion	hf-
106	HF⁺	hydrogen fluoride cation	hf+
107	DCl	Hydrochloric acid-d	dcl
108	HCl^-	hydrogen chloride anion	hcl-
109	HI	Hydrogen iodide	hi
110	HI⁺	Hydrogen iodide cation	hi+
111	H₂F⁺	dihydrogen fluoride cation	h2f+
112	H₂I⁺	Iodonium	h2i+
113	Ne^-	Neon atom anion	ne-
114	Ar^-	Argon atom anion	ar-
115	Ar⁺	Argon atom cation	ar+
116	Fe	Iron atom	fe
117	Xe	Xenon atom	xe
118	NeH⁺	neon hydrogen cation	neh+
119	XeH⁺	Xenon, protonated	xeh+
120	Co	Cobalt atom	cobalt
121	Ni	Nickel atom	ni
122	Li₂^-	lithium diatomic anion	li2-
123	Li₂⁺	lithium diatomic cation	li2+
124	NaLi	lithium sodium	lina
125	NaLi^-	lithium sodium anion	lina-
126	NaLi⁺	lithium sodium cation	lina+
127	LiK	Lithium Potassium	lik
128	NaK	Sodium Potassium	nak
129	Cu₂	Copper diatomic	cu2
130	LiBe	Lithium Beryllium	libe
131	LiMg	Lithium magnesium	limg
132	NaBe	Sodium Beryllium	nabe
133	NaMg	Sodium Magnesium	namg
134	Be₂^-	Beryllium diatomic anion	be2-
135	Be₂⁺	Beryllium diatomic cation	be2+
136	Mg₂^-	magnesium diatomic anion	mg2-
137	Mg₂⁺	magnesium diatomic cation	mg2+
138	B₂^-	Boron diatomic anion	b2-
139	Al₂	Aluminum diatomic	al2
140	Al₂^-	aluminum diatomic anion	al2-
141	Al₂⁺	aluminum diatomic cation	al2+
142	BC^-	boron monocarbide anion	bc-
143	BC⁺	boron monocarbide cation	bc+
144	C₂^-	carbon diatomic anion	c2-
145	SiC^-	silicon monocarbide anion	sic-
146	SiC⁺	silicon monocarbide cation	sic+
147	Si₂	Silicon diatomic	si2
148	Si₂^-	silcon diatomic anion	si2-
149	Si₂⁺	silcon diatomic cation	si2+
150	GeC	Germanium monocarbide	gec
151	Ge₂	Germanium diatomic	ge2
152	C₂H⁺	Ethynyl cation	c2h+
153	ZnCH₂	Zinc methylene	znch2
154	CCH₂	vinylidene	vinylidene
155	Si₂H₂	disilyne	si2h2
156	CuCH₃	monomethyl copper	cuch3
157	ZnCH₃	Zinc monomethyl	znch3
158	CH₃CH	methylmethylene	ch3ch
159	CH₂SiH₂	silaethylene	ch2sih2
160	C₂H₅⁺	Ethyl cation	c2h5+
161	C₂H₆⁺	ethane cation	c2h6+
162	CH₃SiH₃	methyl silane	ch3sih3
163	GeH₃CH₃	methyl germane	geh3ch3
164	C₂H₇⁺	Ethane, protonated	c2h7+
165	LiN	Lithium Nitride	lin
166	LiN⁺	Lithium Nitride cation	lin+
167	BeN^-	Beryllium mononitride anion	ben-
168	BN^-	boron nitride anion	bn-
169	AlN^-	aluminum mononitride anion	aln-
170	AlN⁺	aluminum mononitride cation	aln+
171	BN⁺	boron nitride cation	bn+
172	AlN	Aluminum nitride	aln
173	CN⁺	Cyano cation	cn+
174	CP	Carbon monophosphide	cp
175	CP^-	carbon monophosphide anion	cp-
176	CP⁺	carbon monophosphide cation	cp+
177	SiN	Silicon nitride	sin
178	SiN^-	silicon mononitride anion	sin-
179	SiN⁺	silicon mononitride cation	sin+
180	SiP^-	Silicon monophosphide anion	sip-
181	SiP⁺	Silicon monophosphide cation	sip+
182	TiN	Titanium mononitride	tin
183	PN	Phosphorus mononitride	pn
184	PN^-	phosphorus nitride anion	pn-
185	PN⁺	phosphorus nitride cation	pn+
186	P₂^-	phosphorus diatomic anion	p2-
187	P₂⁺	phosphorus diatomic cation	p2+
188	SbN	Antimony nitride	sbn
189	As₂	Arsenic diatomic	as2
190	HNB	hydrogen nitrogen boron	hnb
191	HNC	hydrogen isocyanide	hnc
192	HCN^-	Hydrogen cyanide anion	hcn-
193	HCP	Phosphaethyne	hcp
194	HCP⁺	Phosphaethyne cation	hcp+
195	NNH	Dinitrogen monohydride	nnh
196	HPO	Hydrogen phosphorus oxide	hpo
197	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
198	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
199	H₂CN⁺	hydrocyanonium cation	h2cn+
200	HCNH⁺	N-protonated HCN	hcnh+
201	H₂NN	Isodiazene	h2nn
202	P₂H₄	Diphosphine	p2h4
203	CH₃PH₂	Methyl phosphine	ch3ph2
204	CH₃NH₃⁺	protonated methylamine	ch3nh3+
205	LiO^-	lithium oxide anion	lio-
206	LiO⁺	lithium oxide cation	lio+
207	NaO^-	sodium oxide anion	nao-
208	NaO⁺	sodium oxide cation	nao+
209	CuO	Copper Monoxide	cuo
210	LiSe	Lithium monoselenide	lise
211	BeO^-	Beryllium monoxide anion	beo-
212	BeS	beryllium sulfide	bes
213	MgO	magnesium oxide	mgo
214	MgO^-	magnesium oxide anion	mgo-
215	MgO⁺	magnesium oxide cation	mgo+
216	MgS	magnesium sulfide	mgs
217	MgS^-	magnesium sulfide anion	mgs-
218	MgS⁺	magnesium sulfide cation	mgs+
219	ZnO	zinc monoxide	zno
220	ZnS	Zinc sulfide	zns
221	BeS^-	Beryllium monosulfide anion	bes-
222	BeS⁺	Beryllium monosulfide cation	bes+
223	BO^-	boron monoxide anion	bo-
224	AlO	Aluminum monoxide	alo
225	AlO^-	Aluminum monoxide anion	alo-
226	AlO⁺	aluminum monoxide cation	alo+
227	BS	boron sulfide	bs
228	BS^-	boron monosulfide anion	bs-
229	BS⁺	boron monosulfide cation	bs+
230	AlS	Aluminum sulfide	als
231	AlS^-	aluminum monosulfide anion	als-
232	AlS⁺	aluminum monosulfide cation	als+
233	GaS	Gallium monosulfide	gas
234	BO⁺	boron monoxide cation	bo+
235	CS	carbon monosulfide	cs
236	CS^-	carbon monosulfide anion	cs-
237	CS⁺	carbon monosulfide cation	cs+
238	SiO	Silicon monoxide	sio
239	SiO^-	silicon monoxide anion	sio-
240	SiO⁺	silicon monoxide cation	sio+
241	SiS	silicon monosulfide	sis
242	SiS^-	silicon monosulfide anion	sis-
243	SiS⁺	silicon monosulfide cation	sis+
244	CSe	Carbon monoselenide	cse
245	CSe^-	Carbon monoselenide anion	cse-
246	CSe⁺	Carbon monoselenide cation	cse+
247	GeSe	Germanium monoselenide	gese
248	NS⁺	nitrogen sulfide cation	ns+
249	PO^-	phosphorus monoxide anion	po-
250	PO⁺	phosphorus monoxide cation	po+
251	PS^-	phosphorus monosulfide anion	ps-
252	PS⁺	phosphorus monosulfide cation	ps+
253	AsO	Arsenic monoxide	aso
254	O₂^--	dioxygen dianion	o2--
255	SO^-	sulfur monoxide anion	so-
256	S₂^-	sulfur diatomic anion	s2-
257	S₂⁺	sulfur diatomic cation	s2+
258	SeO^-	selenium monoxide anion	seo-
259	SeO⁺	selenium monoxide cation	seo+
260	SeS	Selenium monosulfide	ses
261	SeS^-	selenium monosulfide anion	ses-
262	SeS⁺	selenium monosulfide cation	ses+
263	TeO	Tellurium monoxide	teo
264	Se₂	Selenium diatomic	se2
265	Se₂^-	selenium diatomic anion	se2-
266	Se₂⁺	selenium diatomic cation	se2+
267	Te₂	Tellurium diatomic	te2
268	NaOH	sodium hydroxide	naoh
269	MgOH	magnesium hydroxide	mgoh
270	CaOH	Calcium monohydroxide	caoh
271	HBS	hydrogen boron sulfide	hbs
272	HCO	Formyl radical	hco
273	HCO⁺	Formyl cation	hco+
274	HCS	Thioformyl radical	hcs
275	HCS^-	Thioformyl anion	hcs-
276	HCS⁺	Thioformyl cation	hcs+
277	HNO	Nitrosyl hydride	hno
278	HNO^-	Nitrosyl hydride anion	hno-
279	HNS	Sulfur imide	hns
280	HNS^-	Sulfur imide anion	hns-
281	HO₂^-	Hydroperoxy anion	ho2-
282	H₂CSe	Selenoformaldehyde	h2cse
283	H₂Se₂	hydrogen diselenide	h2se2
284	CH₃O	Methoxy radical	ch3o
285	CH₃S	thiomethoxy	ch3s
286	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
287	CH₃SeH	Methane selenol	ch3seh
288	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
289	H₂ONH₃	Water Ammonia Dimer	h2onh3
290	LiCl^-	lithium chloride anion	licl-
291	LiCl⁺	lithium chloride cation	licl+
292	NaF^-	sodium fluoride anion	naf-
293	KF	Potassium Fluoride	kf
294	NaCl^-	sodium chloride anion	nacl-
295	NaCl⁺	sodium chloride cation	nacl+
296	KCl	Potassium Chloride	kcl
297	CuF	Copper monofluoride	cuf
298	LiBr^-	lithium bromide anion	libr-
299	LiBr⁺	lithium bromide cation	libr+
300	CuCl	Copper monochloride	cucl
301	NaBr	Sodium Bromide	nabr
302	NaBr^-	sodium bromide anion	nabr-
303	NaBr⁺	sodium bromide cation	nabr+
304	KBr	Potassium Bromide	kbr
305	LiI	Lithium Iodide	lii
306	NaI	Sodium Iodide	nai
307	KI	Potassium Iodide	ki
308	LiF^-	lithium fluoride anion	lif-
309	BeF	Beryllium monofluoride	bef
310	BeF⁺	Beryllium monofluoride cation	bef+
311	BeCl	beryllium monochloride	becl
312	MgF	Magnesium monofluoride	mgf
313	MgF^-	magnesium fluoride anion	mgf-
314	CaF	Calcium monofluoride	caf
315	MgCl	magnesium monochloride	mgcl
316	MgCl^-	magnesium monochloride anion	mgcl-
317	MgCl⁺	magnesium monochloride cation	mgcl+
318	CaCl	calcium monochloride	cacl
319	ZnF^-	Zinc monofluoride anion	znf-
320	ZnF⁺	Zinc monofluoride cation	znf+
321	ZnCl	Zinc monochloride	zncl
322	BeCl^-	beryllium monochloride anion	becl-
323	BeCl⁺	beryllium monochloride cation	becl+
324	BF^-	Boron monofluoride anion	bf-
325	BF⁺	Boron monofluoride cation	bf+
326	AlF	Aluminum monofluoride	alf
327	AlF^-	Aluminum monofluoride anion	alf-
328	AlF⁺	Aluminum monofluoride cation	alf+
329	BCl	boron monochloride	bcl
330	BCl^-	boron monochloride anion	bcl-
331	BCl⁺	boron monochloride cation	bcl+
332	AlCl^-	aluminum monochloride anion	alcl-
333	AlCl⁺	aluminum monochloride cation	alcl+
334	AlI	Aluminum monoiodide	ali
335	GaBr	Gallium monobromide	gabr
336	CF^-	carbon monofluoride anion	cf-
337	CF⁺	carbon monofluoride cation	cf+
338	CCl	carbon monochloride	ccl
339	CCl^-	carbon monochloride anion	ccl-
340	CCl⁺	carbon monochloride cation	ccl+
341	SiCl	Clorosilylidyne	sicl
342	SiCl^-	silicon monochloride anion	sicl-
343	SiCl⁺	silicon monochloride cation	sicl+
344	GeF	Germanium monofluoride	gef
345	GeCl	Germanium monochloride	gecl
346	NF	nitrogen fluoride	nf
347	NF^-	nitrogen monofluorine anion	nf-
348	NF⁺	nitrogen monofluoirde cation	nf+
349	NCl^-	nitrogen monochloride anion	ncl-
350	NCl⁺	nitrogen monochloride cation	ncl+
351	PF	phosphorus monofluoride	pf
352	PF^-	phosphorus monofluoride anion	pf-
353	PF⁺	phosphorus monofluoride cation	pf+
354	PCl	phosphorus chloride	pcl
355	PCl^-	phosphorus monochloride anion	pcl-
356	PCl⁺	phosphorus monochloride cation	pcl+
357	SbF	Antimony monofluoride	sbf
358	SbCl	Antimony monochloride	sbcl
359	FO^-	flourine oxide anion	fo-
360	FO⁺	fluorine monoxide cation	fo+
361	ClO	Monochlorine monoxide	clo
362	ClO^-	chlorine monoxide anion	clo-
363	ClO⁺	chlorine monoxide cation	clo+
364	SF^-	sulfur monofluoride anion	sf-
365	SF⁺	sulfur monofluoride cation	sf+
366	SCl^-	sulfur monochloride anion	scl-
367	SCl⁺	sulfur monochloride cation	scl+
368	BrO⁺	Bromine monoxide cation	bro+
369	SBr	Sulfur monobromide radical	sbr
370	SBr⁺	Sulfur monobromide cation	sbr+
371	IO	Iodine monoxide	io
372	SeBr	Selenium monobromide	sebr
373	ClF^-	clorine monofluoride anion	clf-
374	BrF^-	bromine fluoride anion	brf-
375	BrF⁺	bromine fluoride cation	brf+
376	BrCl^-	bromine chloride anion	brcl-
377	BrCl⁺	bromine chloride cation	brcl+
378	IF	Iodine monofluoride	if
379	ICl	Iodine monochloride	icl
380	IBr	Iodine monobromide	ibr
381	I₂	Iodine diatomic	i2
382	I₂⁺	Iodine diatomic cation	i2+
383	HSiF	fluorosilylene	hsif
384	HSiCl	Chlorosilylene	hsicl
385	HSiBr	monobromosilylene	hsibr
386	CHBr	bromomethylene	chbr
387	HOF	Hypofluorous acid	hfo
388	DOCl	Hypochlorous acid-d	docl
389	HOI	Hypoiodous acid	hoi
390	FHF	Hydrogen difluoride	fhf
391	FHF^-	Hydrogen difluoride anion	fhf-
392	NH₂F	monofluoroamine	nh2f
393	H₂F₂	Hydrogen fluoride dimer	h2f2
394	CH₃Cl⁺	Methyl chloride cation	ch3cl+
395	SiH₃F	monofluorosilane	sih3f
396	GeH₃F	monofluorogermane	geh3f
397	GeH₃Cl	monochlorogermane	geh3cl
398	SiH₃Br	bromosilane	sih3br
399	CH₃I	methyl iodide	ch3i
400	SiH₃I	Silyl Iodide	sih3i
401	Ne₂	Neon diatomic	ne2
402	C₃⁺	carbon trimer cation	c3+
403	SiC₂	Silicon dicarbide	sic2
404	C₃H₃	Propargyl radical	propargyl
405	C₃H₃^-	Propargyl anion	c3h3-
406	C₃H₃⁺	cyclopropenyl cation	cpr+
407	C₃H₃⁺	Propargyl cation	c3h3+
408	CH₂CCH₂	allene	allene
409	C₃H₅⁺	Allyl cation	allyl+
410	Zn(CH₃)₂	dimethyl zinc	dmz
411	SiH₂(CH₃)₂	dimethylsilane	dms
412	CuCN	Copper cyanide	cucn
413	AlCN	Aluminum monocyanide	alcn
414	AlNC	Aluminum isocyanide	alnc
415	CNN	Diazocarbene	cnn
416	N₃^-	azide anion	n3-
417	HCNN	diazomethyl radical	hcnn
418	HN₃	hydrogen azide	hn3
419	CH₂N₂	diazirine	ch2n2
420	CH₂NN	diazomethane	ch2nn
421	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
422	CH₃CN⁺	Acetonitrile cation	ch3cn+
423	CH₃NC	methyl isocyanide	ch3nc
424	NHCHNH₂	aminomethanimine	cn2h4
425	C₂H₅N	Aziridine	c2h5n
426	CH₂CHNH₂	aminoethene	aminoethene
427	CH₂NCH₃	N-methylmethanimine	nmm
428	NH₂BHNH₂	diaminoborane	nh2bhnh2
429	CH₃NHCH₃	Dimethylamine	ch3nhch3
430	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
431	Li₂O⁺	dilithium oxide cation	li2o+
432	LiO₂	Lithium dioxide	lio2
433	CNO^-	fulminate	cno-
434	NCO^-	cyanate	nco-
435	SCN	thiocyanato radical	scn
436	SCN^-	thiocyanide anion	scn-
437	BO₂	Boron dioxide	bo2
438	BO₂^-	Boron dioxide anion	bo2-
439	BO₂⁺	Boron dioxide cation	bo2+
440	N₂O⁺	Nitrous oxide cation	n2o+
441	CO₂^-	Carbon dioxide anion	co2-
442	OCS⁺	Carbonyl sulfide cation	cos+
443	SiO₂	silicon dioxide	sio2
444	CS₂⁺	Carbon disulfide cation	cs2+
445	GeO₂	Germanium dioxide	geo2
446	SCTe	Carbon sulfide Telluride	scte
447	NO₂^-	Nitrogen dioxide anion	no2-
448	PO₂	Phosphorus dioxide	po2
449	PO₂^-	Phosphorus dioxide anion	po2-
450	PO₂⁺	Phosphorus dioxide cation	po2+
451	O₃^-	Ozone anion	o3-
452	O₃⁺	Ozone cation	o3+
453	SO₂^-	Sulfur dioxide anion	so2-
454	SO₂⁺	Sulfur dioxide cation	so2+
455	SSO	Disulfur monoxide	sso
456	S₃^-	Sulfur trimer anion	s3-
457	TeO₂	Tellurium Dioxide	teo2
458	CS₂H⁺	Carbon disulfide, protonated	cs2h+
459	HNCO	Isocyanic acid	hnco
460	HOCN	cyanic acid	hocn
461	HCO₂^-	formate anion	hco2-
462	HNNO	nitrosoazane	hnno
463	HOCO⁺	Hydrocarboxyl cation	hoco+
464	HNO₂	Nitrous acid	hno2
465	HNO₂⁺	nitrous acid cation	hno2+
466	CH₂CO⁺	Ketene cation	ch2co+
467	HCCOH	ethynol	hccoh
468	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
469	CH₂O₂	Dioxirane	diox
470	CH₂CHO	Vinyloxy radical	ch2cho
471	CH₃CO	Acetyl radical	ch3co
472	CH₃CO^-	Acetyl anion	ch3co-
473	CH₃CO⁺	acetyl cation	ch3co+
474	CH₂OOH	CH2OOH radical	ch2ooh
475	CH₃OO	methylperoxy radical	ch3oo
476	CH₃OO^-	methylperoxy anion	ch3oo-
477	CH₃OO⁺	methylperoxy cation	ch3oo+
478	CH₂CHOH	ethenol	ch2choh
479	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
480	CH₃OOH	Methyl peroxide	ch3ooh
481	H₂OH₂CO	water formaldehyde dimer	h2oh2co
482	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
483	CH₃CH₂O	Ethoxy radical	ethoxy
484	CH₃OCH₂	methoxymethyl radical	ch3och2
485	CH₃CH₂OH	Ethanol	etoh
486	CH₃OCH₃	Dimethyl ether	meome
487	CH₃SCH₃	Dimethyl sulfide	mesme
488	CH₃OHH₂O	methanol water dimer	ch3ohh2o
489	H₂OCH₃OH	water methanol dimer	h2och3oh
490	ZnF₂	Zinc difluoride	znf2
491	FCN	Cyanogen fluoride	fcn
492	ClCN	chlorocyanogen	clcn
493	ICN	Cyanogen iodide	icn
494	FBO	Boron monofluoride monoxide	fbo
495	MgCl₂	Magnesium dichloride	mgcl2
496	ZnCl₂	Zinc dichloride	zncl2
497	BeBr₂	Beryllium bromide	bebr2
498	CaF₂	Calcium difluoride	caf2
499	FNO	Nitrosyl fluoride	fno
500	ClNO	Nitrosyl chloride	clno
501	BrNO	Nitrosyl bromide	brno
502	INO	Nitrosyl iodide	ino
503	CF₂^-	Difluoromethylene anion	cf2-
504	CF₂⁺	Difluoromethylene cation	cf2+
505	SiF₂	Silicon difluoride	sif2
506	CCl₂	dichloromethylene	ccl2
507	CCl₂^-	dichloromethylene anion	ccl2-
508	CCl₂⁺	dichloromethylene cation	ccl2+
509	SiCl₂	Dichlorosilylene	sicl2
510	GeCl₂	Germanium dichloride	gecl2
511	FOO	Dioxygen monofluoride radical	foo
512	FOO⁺	Fluorine dioxide cation	foo+
513	ClOO	chloroperoxy radical	cloo
514	ClOO⁺	chloroperoxy cation	cloo+
515	OClO	Chlorine dioxide	oclo
516	OClO⁺	Chlorine dioxide cation	oclo+
517	ClS₂	Sulfur chloride	cls2
518	NF₂	Difluoroamino radical	nf2
519	NF₂⁺	Difluoroamino cation	nf2+
520	PF₂⁺	Phosphorus difluoride cation	pf2+
521	F₂O	Difluorine monoxide	f2o
522	SF₂⁺	sulfur difluoride cation	sf2+
523	Cl₂O	Dichlorine monoxide	cl2o
524	SeF₂	Selenium difluoride	sef2
525	BrOCl	Bromine hypochlorite	brocl
526	SeCl₂	Selenium Dichloride	secl2
527	SBr₂	Sulfur dibromide	sbr2
528	SeBr₂	Selenium dibromide	sebr2
529	BrOBr	Bromine oxide	brobr
530	Br₃^-	tribromide anion	br3-
531	I₃^-	triiodide	i3-
532	HCCF	Fluoroacetylene	hccf
533	HCCF⁺	fluoroacetylene cation	hccf+
534	HFCO	formyl fluoride	hfco
535	COHCl	Formyl chloride	cohcl
536	COHBr	Formyl bromide	cohbr
537	BHF₂	Difluoroborane	bhf2
538	BHCl₂	Borane, dichloro-	bhcl2
539	CHF₂	difluoromethyl radical	chf2
540	HOClO	Chlorous acid	hoclo
541	CH₂F₂	Methane, difluoro-	ch2f2
542	CH₂FCl	fluorochloromethane	ch2fcl
543	CH₂FI	fluoroiodomethane	ch2fi
544	CH₂ClI	chloroiodomethane	ch2cli
545	CH₂BrI	bromoiodomethane	ch2bri
546	CH₂I₂	Diiodomethane	ch2i2
547	CH₂CHF	Ethene, fluoro-	ch2chf
548	CH₂CHF⁺	fluoroethene cation	ch2chf+
549	C₂H₃Cl	Ethene, chloro-	ch2chcl
550	C₂H₃Br	vinyl bromide	c2h3br
551	C₂H₃I	Vinyl iodide	c2h3i
552	CH₃OCl	methyl hypochlorite	ch3ocl
553	C₂H₅F	fluoroethane	c2h5f
554	CH₃CH₂Cl	Ethyl chloride	c2h5cl
555	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
556	C₂H₅Br	Ethyl bromide	etbr
557	C₂H₅I	Ethyl iodide	c2h5i
558	XeF₂	Xenon difluoride	xef2
559	C₄⁺	Carbon tetramer cation	c4+
560	C₂H₃CCH	1-Buten-3-yne	c2h3cch
561	H₂CCCCH₂	Butatriene	h2cccch2
562	C₄H₆	1-Methylcyclopropene	c3100047
563	C₄H₆	Cyclobutene	c822355
564	C₄H₆	Methylenecyclopropane	c6142730
565	CH₂CCHCH₃	1,2-Butadiene	butad12
566	CH₂CHCHCH₂	1,3-Butadiene	c106990
567	CH₃CCCH₃	2-Butyne	c503173
568	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
569	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
570	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
571	B(CH₃)₃	trimethylborane	bme3
572	Al(CH₃)₃	trimethyl aluminum	tma
573	C(CH₃)₃	Tert-butyl radical	tbutyl
574	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
575	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
576	CH₃CH(CH₃)CH₃	Isobutane	isobutane
577	SiH(CH₃)₃	trimethylsilane	trimsi
578	C₂N₂⁺	Cyanogen cation	c2n2+
579	P₄	Phosphorus tetramer	p4
580	HCCCN	Cyanoacetylene	hcccn
581	C₃H₃N	acrylonitrile	ch2chcn
582	C₂H₅CN	ethyl cyanide	c2h5cn
583	CH₅N₃	Guanidine	guanidine
584	CH₆N₃⁺	guanidinium	ch6n3+
585	C₃H₇N	Cyclopropylamine	cpram
586	C₃H₇N	Azetidine	azet
587	C₂H₈N₂	Ethylenediamine	ethdiam
588	CH₃NHNHCH₃	dimethyl hydrazine	dmh
589	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
590	N(CH₃)₃	Trimethylamine	trimeam
591	As(CH₃)₃	trimethyl arsine	tmas
592	Li₂O₂	dilithium dioxide	li2o2
593	Na₂O₂	disodium dioxide	na2o2
594	K₂O₂	dipotassium dioxide	k2o2
595	B₂O₂	Diboron dioxide	b2o2
596	CO₃	Carbon trioxide	co3
597	CO₃^--	carbonate	co3--
598	NO₃	Nitrogen trioxide	no3
599	SO₃^-	Sulfur trioxide anion	so3-
600	SO₃^--	Sulfate dianion	so3--
601	SO₃⁺	Sulfur trioxide cation	so3+
602	TeO₃	Tellurium trioxide	teo3
603	HCO₃^-	bicarbonate anion	hco3-
604	HNO₃	Nitric acid	hno3
605	HSO₃	Hydroxysulfonyl radical	hso3
606	C₂H₂CO	cyclopropenone	c2h2co
607	HCCCHO	2-propynal	hcccho
608	C₂H₂O₂	Ethanedial	c2h2o2
609	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
610	H₂CO₃	Carbonic acid	h2co3
611	H₂CS₃	thiocarbonic acid	h2cs3
612	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
613	C₂H₃NO	Nitrosoethylene	c2h3no
614	CH₃COO^-	acetate anion	ch3coo-
615	CH₃ONO	Methyl nitrite	ch3ono
616	H₃BO₃	Boric acid	h3bo3
617	H₃CO₃⁺	carbonic acid, protonated	h3co3+
618	C₃H₄O	2-Propyn-1-ol	c107197
619	C₃H₄O	allenol	c9000071
620	C₃H₄O	Cyclopropanone	cpone
621	C₃H₄O	Methylketene	c6004440
622	CH₂CHCHO	Acrolein	c3h4o
623	NH₂CONH₂⁺	Urea cation	urea+
624	NH₂CSNH₂	Thiourea	thiourea
625	C₂H₄O₂	1,3-dioxetane	c2h4o2
626	CH₃COOH	Acetic acid	ch3cooh
627	CH₃OCHO	methyl formate	ch3ocho
628	CHOCH₂OH	hydroxy acetaldehyde	haa
629	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
630	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
631	HCOOHH₂O	Formic acid water dimer	hcoohh2o
632	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
633	CH₃CONH₂	Acetamide	acetamide
634	C₂H₅OO	ethylperoxy radical	c2h5oo
635	C₃H₆O	Propylene oxide	prox
636	CH₃COCH₃	Acetone	acetone
637	C₃H₆S	Thietane	thietane
638	C₃H₆S	Thiirane, methyl-	methiirane
639	C₂H₆O₂	1,2-Ethanediol	ethdiol
640	CH₃OOCH₃	dimethylperoxide	dmp
641	CH₃SOCH₃	Dimethyl sulfoxide	dmso
642	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
643	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
644	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
645	C₃H₇OH	1-Propanol	proh
646	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
647	C₃H₇SH	1-Propanethiol	prsh
648	CH₃CHSHCH₃	2-Propanethiol	isoprsh
649	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
650	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
651	Na₂F₂	Sodium Fluoride Dimer	na2f2
652	Na₂Cl₂	Disodium dichloride	na2cl2
653	C₂F₂	difluoroacetylene	c2f2
654	C₂Cl₂	dichloroacetylene	c2cl2
655	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
656	ClNO₂	Nitryl chloride	clno2
657	BrONO	Bromine nitrite	brono
658	N₂F₂	(Z)-Difluorodiazene	n2f2_z
659	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
660	CF₂O	Carbonic difluoride	f2co
661	COFCl	Carbonic chloride fluoride	cofcl
662	CCl₂O	Phosgene	cl2co
663	COBr₂	Carbonic dibromide	cobr2
664	BF₃^-	Borane, trifluoro- anion	bf3-
665	BClF₂	Chlorodifluoroborane	bclf2
666	AlF₂Cl	Aluminum chloride difluoride	alclf2
667	AlFCl₂	Aluminum dichloride fluoride	alcl2f
668	AlCl₃	Aluminum trichloride	alcl3
669	AlBr₃	Aluminum Bromide	albr3
670	ClO₃	Chlorine trioxide	clo3
671	ClO₃^-	chlorate anion	clo3-
672	BrO₃^-	Bromate anion	bro3-
673	CF₃	Trifluoromethyl radical	cf3
674	CCl₃	Trichloromethyl radical	ccl3
675	CCl₃^-	Trichloromethyl anion	ccl3-
676	CCl₃⁺	Trichloromethyl cation	ccl3+
677	SiCl₃	trichlorosilyl radical	sicl3
678	SiCl₃⁺	trichlorosilyl cation	sicl3+
679	FOOF	Perfluoroperoxide	foof
680	FSSF	Difluorodisulfane	fssf
681	S₂F₂	Thio-thionyl fluoride	s2f2
682	SOCl₂	thionyl chloride	socl2
683	SeOCl₂	selenium oxychloride	seocl2
684	NF₃	Nitrogen trifluoride	nf3
685	NF₃^-	Nitrogen trifluoride anion	nf3-
686	NF₃⁺	Nitrogen trifluoride cation	nf3+
687	PF₃	Phosphorus trifluoride	pf3
688	AsF₃	Arsenic trifluoride	asf3
689	PCl₃	Phosphorus trichloride	pcl3
690	SbF₃	Antimony Trifluoride	sbf3
691	SbCl₃	Antimony Trichloride	sbcl3
692	AsBr₃	Arsenic tribromide	asbr3
693	NI₃	Nitrogen triiodide	ni3
694	PI₃	Phosphorus triiodide	pi3
695	ClSSCl	Disulfur dichloride	s2cl2
696	BrF₃	Bromine trifluoride	brf3
697	IF₃	iodone trifluoride	if3
698	CHF₃	Methane, trifluoro-	chf3
699	CHF₂Cl	difluorochloromethane	chf2cl
700	CHFCl₂	fluorodichloromethane	chfcl2
701	CHCl₃	Chloroform	chcl3
702	SiHCl₃	Trichlorosilane	sihcl3
703	CHBrCl₂	Methane, bromodichloro-	chbrcl2
704	CHF₂I	difluoroiodomethane	chf2i
705	CHFClI	fluorochloroiodomethane	chfcli
706	CHCl₂I	dichloroiodomethane	chcl2i
707	CHClBr₂	Methane, dibromochloro-	chclbr2
708	CHBr₃	bromoform	chbr3
709	CHI₃	Iodoform	chi3
710	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
711	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
712	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
713	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
714	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
715	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
716	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
717	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
718	CH₃COF	Acetyl fluoride	ch3cof
719	CH₂ClCHO	chloroacetaldehyde	ch2clcho
720	CH₃COCl	Acetyl Chloride	ch3cocl
721	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
722	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
723	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
724	CH₂BrCH₂Cl	1-bromo-2-chloroethane	ch2brch2cl
725	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
726	CH₂CFCH₃	2-fluoropropene	2fpro
727	CH₃CHCHF	trans-1-Fluoro-1-propene	propene1ft
728	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
729	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
730	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
731	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
732	CH₃CH₂CH₂Br	n-propyl bromide	prbr
733	CH₃CHBrCH₃	i-propyl bromide	iprbr
734	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
735	C₅H₅	cyclopentadienyl radical	c5h5
736	C₅H₅^-	cylopentadienyl anion	c5h5-
737	C₅H₆	1,3-Cyclopentadiene	c542927
738	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
739	C₅H₆	3-Penten-1-yne, (E)-	c2004695
740	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
741	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
742	C₅H₆	Cyclopropylacetylene	c6746947
743	C₅H₇	1,3-pentadienyl radical	pdyl
744	C₅H₇	cyclopentenyl radical	cpyl
745	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
746	C₅H₈	1,2-Pentadiene	c591957
747	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
748	C₅H₈	1,3-Pentadiene, (E)-	c2004708
749	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
750	C₅H₈	1,4-Pentadiene	c591935
751	C₅H₈	1-pentyne	a1pentyne
752	C₅H₈	2,3-Pentadiene	c591968
753	C₅H₈	Cyclobutane, methylene-	c1120565
754	C₅H₈	Cyclopentene	c142290
755	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
756	C₅H₁₀	1-Butene, 2-methyl-	c563462
757	C₅H₁₀	2-Butene, 2-methyl-	c513359
758	C₅H₁₀	2-Pentene, (E)-	c646048
759	C₅H₁₀	2-Pentene, (Z)-	c627203
760	C₅H₁₀	Cyclopentane	c287923
761	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
762	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
763	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
764	C₅H₁₂	Butane, 2-methyl-	buta2
765	C₅H₁₂	Pentane	pentane
766	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
767	Si(CH₃)₄	tetramethylsilane	tms
768	N₂O₃	Dinitrogen trioxide	n2o3
769	C₃H₂N₂	Malononitrile	c3h2n2
770	C₂H₃N₃	1H-1,2,4-Triazole	c288880
771	C₃H₄N₂	1H-Pyrazole	1hpyraz
772	C₄H₅N	(E)-2-Butenenitrile	c627269
773	C₄H₅N	(Z)-2-Butenenitrile	c1190767
774	C₄H₅N	2H-pyrrole	pyrrole2
775	C₄H₅N	3H-pyrrole	pyrrole3
776	C₄H₅N	Cyclopropanecarbonitrile	c5500210
777	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
778	C₃H₆N₂	3-Aminopropionitrile	c151188
779	C₅H₈	Bicyclo[2.1.0]pentane	c185944
780	C₅H₈	Spiropentane	c157404
781	C₄H₉N	Cyclobutylamine	cbam
782	C₄H₉N	Pyrrolidine	pyrrolidine
783	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
784	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
785	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
786	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
787	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
788	C₃O₂⁺	Carbon suboxide cation	c3o2+
789	B₂O₃	diboron trioxide	b2o3
790	CaCO₃	Calcium Carbonate	caco3
791	PO₄^---	phosphate	po4---
792	SO₄^--	sulfate	so4--
793	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
794	CHOCOOH	oxo acetic acid	oaa
795	H₂SO₄	Sulfuric acid	h2so4
796	C₃H₃NO	Isoxazole	isox
797	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
798	CH₃NO₃	Methyl nitrate	ch3no3
799	H₃PO₄	Phosphoric Acid	h3po4
800	C₄H₄O	Furan	furan
801	C₄H₄O⁺	Furan cation	furan+
802	C₄H₄S	Thiophene	furans
803	C₃H₄O₂	β–Propiolactone	beta
804	C₃H₄O₂	2-Propenoic acid	propenoic2
805	C₃H₄O₂	propanedial	propanedial
806	C₃H₄O₂	propenalol	propenalol
807	C₂H₄O₃	trioxolane124	triox
808	HOCH₂COOH	Hydroxyacetic acid	hac
809	CH₂CHCONH₂	Acrylamide	c79061
810	CH₅N₃S	Hydrazinecarbothioamide	c79196
811	H₂NCH₂COOH	Glycine	glycine
812	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
813	C₄H₆O	cis-2-butenal	butenal2c
814	C₄H₆O	Cyclobutanone	cbutone
815	C₄H₆O	Furan, 2,3-dihydro-	furan23h
816	C₄H₆O	Furan, 2,5-dihydro-	furan25h
817	CHOCHCHCH₃	2-Butenal	butenal2
818	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
819	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
820	C₂H₆N₂O	Urea, methyl-	c598505
821	C₃H₆O₂	1,3-Dioxolane	dioxolane
822	CH₃CH₂COOH	Propanoic Acid	propanoic
823	CH₃COOCH₃	methyl acetate	aame
824	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
825	C₃H₇NO	dimethylformamide	dmf
826	C₃H₇NO	Propanamide	propanam
827	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
828	C₄H₈O	Cyclobutanol	c2919235
829	C₄H₈O	Furan, tetrahydro-	thf
830	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
831	CH₃COCH₂CH₃	2-Butanone	buta2one
832	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
833	CHOCH₂CH₂CH₃	Butanal	butanal
834	C₃H₈O₂	1,3-Propanediol	c504632
835	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
836	C₃H₈O₂	Methane, dimethoxy-	c109875
837	C₃H₈O₂	Propylene glycol	c57556
838	C₃H₈S₂	1,3-Propanedithiol	c109808
839	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
840	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
841	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
842	C₄H₁₀O	Ethoxy ethane	etoet
843	C₄H₁₀O	Propane, 2-methoxy-	c598538
844	C₄H₁₀O⁺	1-Butanol cation	butanol1+
845	C₂H₅SC₂H₅	Diethyl sulfide	etset
846	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
847	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
848	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
849	FNO₃	Fluorine nitrate	fno3
850	ClONO₂	Chlorine nitrate	clono2
851	TiCl₄	Titanium tetrachloride	ticl4
852	ClO₄^-	perchlorate anion	clo4-
853	BF₄^-	tetrafluoroboron anion	bf4-
854	ClFO₃	Perchloryl fluoride	clfo3
855	SO₂F₂	Sulfuryl fluoride	so2f2
856	SO₂Cl₂	Sulfuryl chloride	so2cl2
857	F₃NO	Nitrogen trifluoride oxide	f3no
858	F₃PO	Phosphoryl fluoride	pf3o
859	Cl₃PO	Phosphoryl chloride	pcl3o
860	CF₄	Carbon tetrafluoride	cf4
861	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
862	SiF₄	Silicon tetrafluoride	sif4
863	CF₂Cl₂	difluorodichloromethane	cf2cl2
864	CFCl₃	Trichloromonofluoromethane	cfcl3
865	GeF₄	Germanium tetrafluoride	gef4
866	CCl₄	Carbon tetrachloride	ccl4
867	CCl₄⁺	Carbon tetrachloride cation	ccl4+
868	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
869	SiCl₄	Silane, tetrachloro-	sicl4
870	CF₃I	trifluoroiodomethane	cf3i
871	CBrCl₃	Methane, bromotrichloro-	cbrcl3
872	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
873	GeCl₄	Germanium Tetrachloride	gecl4
874	CCl₃I	trichloroiodomethane	ccl3i
875	CFClBrI	fluorochlorobromoiodomethane	cfclbri
876	CF₂I₂	difluorodiiodomethane	cf2i2
877	CCl₂I₂	dichlorodiiodomethane	ccl2i2
878	SiBr₄	Silicon tetrabromide	sibr4
879	CBr₃I	tribromoiododmethane	cbr3i
880	GeBr₄	Germanium tetrabromide	gebr4
881	CI₄	tetraiodomethane	ci4
882	SiI₄	silicon tetraiodide	sii4
883	SCl₄	Sulfur tetrachloride	scl4
884	C₂HF₃	Trifluoroethylene	c2hf3
885	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
886	CHClCCl₂	Trichloroethylene	chclccl2
887	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
888	HClO₄	perchloric acid	hclo4
889	HSO₃F	Fluorosulfonic acid	hso3f
890	CHClCCHCl	1,3-dichloroallene	chclcchcl
891	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
892	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
893	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
894	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
895	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
896	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
897	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
898	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
899	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
900	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
901	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
902	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
903	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
904	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
905	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
906	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
907	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
908	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
909	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
910	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
911	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
912	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
913	C₄H₉F	1-fluorobutane	butaf1
914	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
915	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
916	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
917	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
918	XeF₄	Xenon tetrafluoride	xef4
919	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
920	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
921	C₆H₄	Benzyne	benzyne
922	C₆H₅	phenyl	phenyl
923	C₆H₆	2,4-Hexadiyne	hexadiyne
924	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
925	C₆H₆	Benzene	benzene
926	C₆H₆⁺	Benzene cation	c6h6+
927	C₆H₈	(E)-hexa-1,3,5-triene	c821078
928	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
929	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
930	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
931	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
932	C₆H₈	3-Methylenecyclopentene	c930267
933	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
934	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
935	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
936	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
937	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
938	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
939	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
940	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
941	C₆H₁₀	1-Hexyne	hexyne1
942	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
943	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
944	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
945	C₆H₁₀	2-Hexyne	c764352
946	C₆H₁₀	cyclohexene	cyclohexene
947	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
948	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
949	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
950	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
951	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
952	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
953	C₆H₁₂	(E)-2-Hexene	e2hexene
954	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
955	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
956	C₆H₁₂	(Z)-hex-2-ene	z2hexene
957	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
958	C₆H₁₂	3-methylenepentane	c760214
959	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
960	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
961	C₆H₁₂	Cyclohexane	cyclohexane
962	C₆H₁₂	Cyclopentane, methyl-	c96377
963	C₆H₁₂	Ethylcyclobutane	c4806615
964	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
965	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
966	C₆H₁₄	Hexane	hexane
967	C₆H₁₄	Pentane, 2-methyl-	penta2
968	C₆H₁₄	Pentane, 3-methyl-	penta3
969	C₄N₂	2-Butynedinitrile	c4n2
970	C₂H₂N₄	sym-tetrazine	ttz
971	C₃H₃N₃	1,3,5-Triazine	triazine135
972	CH₃N₅	5-Aminotetrazole	c4418615
973	C₄H₄N₂	1,3-Diazine	diazine13
974	C₄H₄N₂	Pyrazine	pyrazine
975	C₄H₄N₂	Pyridazine	pyridazine
976	C₄H₄N₂	Succinonitrile	c110612
977	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
978	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
979	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
980	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
981	C₅H₅N	E-2,4-pentadienenitrile	bdcn
982	C₅H₅N	Pyridine	pyridine
983	B₃N₃H₆	borazine	borazine
984	C₆H₆	Fulvene	fulvene
985	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
986	C₅H₇N	(E)-2-Pentenenitrile	c26294984
987	C₅H₇N	(E)-3-Pentenenitrile	c16529661
988	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
989	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
990	C₅H₇N	Cyclobutanecarbonitrile	c4426113
991	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
992	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
993	C₅H₉N	Pentanenitrile	c110598
994	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
995	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
996	C₅H₁₁N	Cyclopentanamine	cypentam
997	C₅H₁₁N	Piperidine	piper
998	C₄H₁₂N₂	1,2-Butanediamine	c4426486
999	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
1000	Li₂CO₃	Lithium Carbonate	li2co3
1001	C₂O₄^--	oxalate anion	c2o4
1002	N₂O₄	Dinitrogen tetroxide	n2o4
1003	C₂H₃NO₃	Oxamic acid	oxamic
1004	C₄H₄O₂	2(5H)-Furanone	furanone
1005	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
1006	C₂H₄N₂O₂	Oxalamide	oxalamide
1007	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
1008	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
1009	C₂H₄O₄	Formic acid dimer	fadimer
1010	C₄H₅NO	3-Methylisoxazole	isox3m
1011	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
1012	C₄H₅NS	4-Methylthiazole	c693958
1013	C₅H₆O	2-methylfuran	furan2m
1014	C₅H₆O	3-Methylfuran	furan3m
1015	C₅H₆S	Thiophene, 2-methyl-	c554143
1016	C₅H₆S	Thiophene, 3-methyl-	c616444
1017	C₄H₆O₂	γ–Butyrolactone	c96480
1018	C₄H₆O₂	2,3-Butanedione	c431038
1019	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
1020	C₄H₆O₂	Crotonic Acid	crot
1021	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
1022	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
1023	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
1024	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1025	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1026	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1027	C₄H₆OS	Vinyl sulfoxide	c1115157
1028	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1029	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1030	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1031	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1032	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1033	C₄H₇NO	2-Pyrrolidinone	c616455
1034	C₄H₇NO	Methacrylamide	c79390
1035	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1036	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1037	C₃H₇ONO	Propyl nitrite	prono
1038	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1039	CH₃CH(NH₂)COOH	Alanine	alanine
1040	CH₃NHCH₂COOH	Sarcosine	sarcosine
1041	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1042	NH₂COOC₂H₅	Urethane	urethane
1043	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1044	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1045	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1046	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1047	C₄H₈O₂	1,3-Dioxane	dioxan13
1048	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1049	C₄H₈O₂	1,4-Dioxane	dioxan14
1050	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1051	C₄H₈OS	s-Ethyl thioacetate	c625605
1052	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1053	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1054	C₄H₉NO	Butanamide	c541355
1055	C₄H₉NO	Propanamide, 2-methyl-	c563837
1056	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1057	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1058	C₅H₁₀O	2-Pentanone	mpk
1059	C₅H₁₀O	Cyclopentanol	c96413
1060	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1061	C₅H₁₀O	Pentanal	pal
1062	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1063	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1064	C₅H₁₀S	Cyclopentanethiol	c1679078
1065	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1066	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1067	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1068	C₄H₁₀O₂	1,3-Butanediol	budiol13
1069	C₄H₁₀O₂	1,4-Butanediol	budiol14
1070	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1071	C₄H₁₀OS	Diethyl sulfoxide	c70291
1072	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1073	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1074	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1075	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1076	C₅H₁₂O	1-Pentanol	pentanol1
1077	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1078	C₅H₁₂O	2-Pentanol	peol2
1079	C₅H₁₂O	3-Pentanol	pentan3ol
1080	C₅H₁₂O	Butane, 1-methoxy-	meobu
1081	C₅H₁₂O	Propane, 1-ethoxy-	proet
1082	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1083	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1084	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1085	C₅H₁₂S	1-Pentanethiol	c110667
1086	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1087	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1088	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1089	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1090	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1091	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1092	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1093	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1094	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1095	B₂F₄	Diboron tetrafluoride	b2f4
1096	B₂Cl₄	Diboron tetrachloride	b2cl4
1097	C₂F₄	Tetrafluoroethylene	c2f4
1098	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1099	C₂FCl₃	fluorotrichloroethene	c2fcl3
1100	C₂Cl₄	Tetrachloroethylene	c2cl4
1101	PF₅	Phosphorus pentafluoride	pf5
1102	AsF₅	Arsenic pentafluoride	asf5
1103	PCl₅	Phosphorus pentachloride	pcl5
1104	SbCl₅	Antimony pentachloride	sbcl5
1105	BrF₅	bromine pentafluoride	brf5
1106	ClF₅	chlorinepentafluoride	clf5
1107	IF₅	pentafluoroiodine	if5
1108	CF₃CHO	trifluoroacetaldehyde	cf3cho
1109	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1110	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1111	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1112	CH₂ClCCl₃	1,1,1,2-tetrachloroethane	ch2clccl3
1113	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1114	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1115	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1116	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1117	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1118	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1119	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1120	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1121	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1122	C₄H₈O₂	Butanoic acid	bua
1123	C₆H₅CH₂	benzyl radical	benzyl
1124	C₆H₅CH₃	toluene	toluene
1125	C₇H₈	cycloheptatriene	cht
1126	C₇H₈	Norbornadiene	norbor
1127	C₇H₈	Quadricyclane	qucy
1128	C₇H₁₂	Norbornane	nor
1129	C₇H₁₄	cycloheptane	c7h14
1130	C₇H₁₆	2-methylhexane	2mhex
1131	C₇H₁₆	3-methylhexane	hex3m
1132	C₇H₁₆	heptane	heptane
1133	CH(CN)₃	tricyanomethane	mecn3
1134	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1135	C₆H₇N	2-Methylpyridine	mp
1136	C₆H₅NH₂	aniline	aniline
1137	C₆H₁₃N	2-Methylpiperidine	pip2m
1138	C₆H₁₃N	cyclohexanamine	cham
1139	C₆H₁₅N	triethylamine	tea
1140	N₂O₅	Dinitrogen pentoxide	n2o5
1141	C₄H₂O₃	Maleic Anhydride	malan
1142	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1143	C₅H₄O₂	furfural	furfural
1144	C₆H₅O	phenoxy radical	phenoxy
1145	C₅H₅NO	2(1H)-Pyridinone	c72762006
1146	C₅H₅NO	2(3H)-Pyridinone	c9000048
1147	C₅H₅NO	2(5H)-Pyridinone	c9000037
1148	C₅H₅NO	2-Pyridinol	c109104
1149	C₅H₅NO	3(2H)-Pyridinone	c9000004
1150	C₅H₅NO	3(4H)-Pyridinone	c9000026
1151	C₅H₅NO	3(6H)-Pyridinone	c9000015
1152	C₅H₅NO	3-Pyridinol	c109002
1153	C₅H₅NO	4(1H)-Pryidinone	c9000060
1154	C₅H₅NO	4(3H)-Pryidinone	c9000059
1155	C₅H₅NO	4-Pyridinol	c626642
1156	C₆H₅OH	phenol	phenol
1157	C₆H₆O	2,4-Cyclohexadienone	c24599573
1158	C₆H₅SH	Benzenethiol	phsh
1159	C₅H₈O₂	Acetylacetone	acac
1160	C₄H₈O₂S	Sulfolane	sulfolane
1161	CH(C₂H₃)₃	trivinyl methane	tvm
1162	C₆H₁₀O	cyclohexanone	chexo
1163	C₆H₁₂O	hexanal	c6h12o
1164	C₆H₁₂O	Oxepane	oxepane
1165	C₃H₇OC₃H₇	di-n-propyl ether	propr
1166	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1167	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1168	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1169	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1170	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1171	C₆H₅F	Fluorobenzene	bzf
1172	C₆H₅Cl	chlorobenzene	bzcl
1173	C₆H₅Br	bromobenzene	bzbr
1174	C₆H₅CCH	phenylacetylene	phac
1175	C₈H₆	benzocyclobutadiene	bcbd
1176	C₈H₆	Pentalene	pentalene
1177	C₆H₅CHCH₂	Styrene	styrene
1178	C₈H₈	cubane	cubane
1179	C₈H₈	cyclooctatetraene	cot
1180	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1181	CH₃C₆H₄CH₃	meta-xylene	mxylene
1182	CH₃C₆H₄CH₃	paraxylene	pxylene
1183	C₈H₁₄	Bicyclo[2.2.2]octane	bico222
1184	C₈H₁₆	cyclooctane	cyclooct
1185	(CH₃)₃CC(CH₃)₃	tetramethylbutane	tmb
1186	C₈H₁₈	Octane	c8h18
1187	C₆H₅CN	phenyl cyanide	phcn
1188	C₆H₁₂N₂	Triethylenediamine	ted
1189	C₄O₄^--	squarate dianion	c4o4--
1190	S₈	Octasulfur	s8
1191	C₆H₄O₂	parabenzoquinone	pbq
1192	C₄H₄N₂O₂	Uracil	uracil
1193	C₆H₅CHO	benzaldehyde	benzal
1194	C₆H₅OCH₃	Anisole	anisole
1195	C₅H₉NO₂	Proline	proline
1196	C₆H₁₂O₂	Methyl pivalate	c598981
1197	C₆H₁₂O₂	Hexanoic acid	hexa
1198	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1199	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1200	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1201	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1202	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1203	C₂F₆	hexafluoroethane	c2f6
1204	C₂Cl₆	hexachloroethane	c2cl6
1205	IF₇	Iodine heptafluoride	if7
1206	C₆H₄F₂	metadifluorobenzene	mdfb
1207	C₆H₄F₂	orthodifluorobenzene	odfb
1208	C₆H₄F₂	1,4-difluorobenzene	pdfb
1209	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1210	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1211	C₉H₈	Indene	indene
1212	C₉H₁₂	n-propyl benzene	prbz
1213	C₅H₄N₄	purine	purine
1214	C₈H₇N	Indole	indole
1215	C₆H₅NO₂	Nitrobenzene	c6h5no2
1216	C₆H₅COOH	benzoic acid	benzo
1217	CH₃COC₆H₅	acetophenone	acph
1218	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1219	C₈H₁₈O	1-Octanol	octanol
1220	C₁₀H₁₆	adamantane	adamantane
1221	C₆N₄	Tetracyanoethylene	tcne
1222	C₆N₄^-	tetracyanoethylene anion	tcne-
1223	C₁₀H₂₂	Decane	decane
1224	C₄F₆	perfluorobutadiene	c4f6
1225	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1226	C₃F₈	perfluoropropane	c3f8
1227	Fe(CO)₅	Iron pentacarbonyl	ipc
1228	Fe(C₅H₅)₂	ferrocene	fecp2
1229	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1230	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1231	C₁₂H₈	Acenaphthylene	acenaph
1232	C₁₂H₁₀	biphenyl	biphenyl
1233	C₁₂H₁₀	Heptalene	heptalene
1234	C₆H₁₂O₆	Inositol	inositol
1235	C₆F₆	hexafluorobenzene	c6f6
1236	S₂F₁₀	disulphur decafluoride	s2f10
1237	C₁₃H₁₀	Fluorene	fluorene
1238	C₁₄H₁₀	Anthracene	anth
1239	C₁₄H₁₀	Phenanthrene	phenanthrene
1240	C₁₄H₁₄	Bibenzyl	bibenzyl
1241	C₁₂H₁₀N₂	azobenzene	azobenzene
1242	C₁₆H₁₀	Pyrene	pyrene
1243	C₁₈H₁₂	Tetracene	tetracene
1244	C₁₉H₁₆	Triphenylmethane	tpm
1245	C₂₄H₁₂	Coronene	coronene
1246	C₆₀	Buckminsterfullerene	c60

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities