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

List of which calculations are completed at MP4=FULL /3-21G

count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	LiH	Lithium Hydride	¹Σ	C_∞v
17	LiH⁺	lithium hydride cation	²Σ	C_∞v
18	NaH	sodium hydride	¹Σ	C_∞v
19	NaH⁺	sodium hydride cation	²Σ	C_∞v
20	KH	Potassium hydride	¹Σ	C_∞v
21	Be	Beryllium atom	¹S	K_h
22	Be⁺	Beryllium atom cation	²S	K_h
23	Mg	Magnesium atom	¹S	K_h
24	Mg⁺	Magnesium atom cation	²S	K_h
25	BeH	beryllium monohydride	²Σ	C_∞v
26	MgH	magnesium monohydride	²Σ	C_∞v
27	CaH	Calcium monohydride	²Σ	C_∞v
28	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
29	TiH	Titanium monohydride	⁴Φ	C_∞v
30	ZnH⁺	Zinc, protonated
31	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
32	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
33	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
34	BeH₂⁺	Beryllium dihydride cation
35	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
36	B	Boron atom	²P	K_h
37	B	Boron atom	⁴P	K_h
38	B⁺	Boron atom cation	¹S	K_h
39	Al	Aluminum atom	²P	K_h
40	Al^-	Aluminum atom anion	³P	K_h
41	Al⁺	Aluminum atom cation	¹S	K_h
42	Sc	Scandium atom	²D	K_h
43	Sc⁺	Scandium cation	³D	K_h
44	Ga	Gallium atom	²P
45	Ga^-	Gallium atom anion	³P	O_h
46	Ga⁺	Gallium atom cation	¹S
47	BH	Boron monohydride	¹Σ	C_∞v
48	BH	Boron monohydride	³Π	C_∞v
49	BH^-	boron monohydride anion	⁴Σ	C_∞v
50	ScH	Scandium monohydride	¹Σ	C_∞v
51	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
52	GaH	Gallium monohydride	¹Σ	C_∞v
53	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
54	BH₂^-	boron dihydride anion	³B₁	C_2v
55	BH₂^-	boron dihydride anion	¹A₁	C_2v
56	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
57	BH₃	boron trihydride	¹A₁^'	D_3h
58	BH₃⁺	boron trihydride cation	²B₂	C_2v
59	BH₃⁺	boron trihydride cation		C_2v
60	AlH₃	aluminum trihydride	¹A₁^'	D_3h
61	AlH₃^-	aluminum trihydride anion		C_3v
62	ScH₃	Scandium trihydride	¹A₁^'	D_3h
63	ScH₃	Scandium trihydride	¹A₁	C_3v
64	GaH₃	Gallium trihydride	¹A₁^'	D_3h
65	BH₄	borohydride	²B₂	C_2v
66	BH₄^-	borohydride anion	¹A₁	T_d
67	C	Carbon atom	³P₀	K_h
68	C	Carbon atom	³P₁	K_h
69	C^-	Carbon atom anion	²D	K_h
70	C⁺	Carbon atom cation	²P	K_h
71	Si	Silicon atom	³P	K_h
72	Si	Silicon atom	¹S	K_h
73	Si^-	Silicon atom anion	⁴S	K_h
74	Si⁺	Silicon atom cation	²P	K_h
75	Ge^-	Germanium anion	⁴S	K_h
76	Ge⁺	Germanium cation	²P	K_h
77	SiH	Silylidyne	²Π	C_∞v
78	SiH^-	silicon monohydride anion	³Σ	C_∞v
79	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
80	GeH	germylidene	²Π	C_∞v
81	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
82	CH₂	Methylene	³B₁	C_2v
83	CH₂	Methylene	³Σ_G	D_∞h
84	CH₂	Methylene	¹A₁	C_2v
85	CH₂^-	methylene anion	²B₁	C_2v
86	CH₂⁺	methylene cation	²A₁	C_2v
87	CH₂⁺	methylene cation	²Π	D_∞h
88	SiH₂	silicon dihydride	³B₁	C_2v
89	GeH₂	germylene	¹A₁	C_2v
90	GeH₂^-	germylene anion	²B₁	C_2v
91	CH₃	Methyl radical	²A₁	D_3h
92	CH₃^-	methyl anion	¹A₁	C_3v
93	CH₃⁺	methyl cation	¹A₁^'	D_3h
94	SiH₃	Silyl radical	²A₁	C_3v
95	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
96	GeH₃⁺	germyl cation	¹A₁^'	D_3h
97	CD₄	methane-d4	¹A₁	T_d
98	CH₂D₂	methane-d2	¹A₁	C_2v
99	CH₃D	methane-d	¹A₁	C_3v
100	CH₄	Methane	¹A₁	T_d
101	CH₄^-	Methane anion	²A₁	T_d
102	CH₄^-	Methane anion	²A₁	C_3v
103	CHD₃	methane-d3	¹A₁	C_3v
104	SiH₂D₂	silane-d2
105	SiH₄	Silane	¹A₁	T_d
106	GeH₄	Germane	¹A₁	T_d
107	SiH₅⁺	Silane, protonated
108	N	Nitrogen atom	⁴S	K_h
109	N	Nitrogen atom	²D	K_h
110	N⁺	Nitrogen atom cation	³P	K_h
111	P	Phosphorus atom	⁴S	K_h
112	V	Vanadium atom	⁴F	K_h
113	V⁺	Vanadium atom cation	⁵D	K_h
114	As	Arsenic atomic	⁴S	K_h
115	As^-	Arsenic anion	³P	K_h
116	As⁺	Arsenic cation	³P	K_h
117	PH	phosphorus monohydride	³Σ^-	C_∞v
118	AsH	Arsenic monohydride	¹Σ	C_∞v
119	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
120	NH₂	Amino radical	²B₁	C_2v
121	NH₂⁺	Amino cation	³B₁	C_2v
122	NH₂⁺	Amino cation	¹A₁	C_2v
123	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
124	NH₃	Ammonia	¹A₁	C_3v
125	NH₃^-	Ammonia anion	²A₁	C_3v
126	NH₃⁺	ammonia cation	²A₂^"	D_3h
127	PH₃	Phosphine	¹A₁	C_3v
128	PH₃⁺	Phosphine cation	²A₁	C_3v
129	AsH₃	Arsine	¹A₁	C_3v
130	NH₄	Ammonium radical
131	NH₄⁺	ammonium cation	¹A₁	T_d
132	PH₄	Phosphoranyl radical
133	PH₄⁺	phosphonium cation
134	O	Oxygen atom	³S	K_h
135	O⁺	Oxygen atom cation	⁴S	K_h
136	S	Sulfur atom	³P	K_h
137	S	Sulfur atom
138	S^-	Sulfur atom anion	²P	K_h
139	S⁺	Sulfur atom cation	⁴S	K_h
140	Se	Selenium atom	³P	K_h
141	Se^-	Selenium atom anion	²P	K_h
142	Se⁺	Selenium atom cation	⁴S	K_h
143	Te	Tellurium atom
144	OH	Hydroxyl radical	²Π	C_∞v
145	OH^-	hydroxide anion	¹Σ	C_∞v
146	OH⁺	hydoxyl cation	³Σ	C_∞v
147	HS	Mercapto radical	²Π	C_∞v
148	HS^-	mercapto anion	¹Σ	C_∞v
149	HS⁺	sulfur monohydride cation	³Σ	C_∞v
150	CrH	Chromium hydride	⁶Σ	C_∞v
151	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
152	HSe	Selenium monohydride	²Π	C_∞v
153	HSe^-	selenium monohydride anion	¹Σ	C_∞v
154	HSe⁺	selenium monohydride cation	³Σ	C_∞v
155	H₂O	Water	¹A₁	C_2v
156	H₂O^-	water anion	²A₁	C_2v
157	H₂O^-	water anion	²A^'	C_s
158	H₂O⁺	water cation	²B₁	C_2v
159	HDO	Water-d1	¹A₁	C_2v
160	H₂S	Hydrogen sulfide	¹A₁	C_2v
161	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
162	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
163	H₂Se	Hydrogen selenide	¹A₁	C_2v
164	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
165	H₃O⁺	hydronium cation	¹A₁	C_3v
166	H₃S⁺	Sulfonium cation	¹A₁	C_3v
167	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
168	F	Fluorine atom	²P	K_h
169	F^-	Fluorine atom anion	¹S	K_h
170	F⁺	Fluorine atom cation	³S	K_h
171	F⁺	Fluorine atom cation	¹D	K_h
172	Cl	Chlorine atom	²P	K_h
173	Cl^-	Chlorine atom anion	¹S	K_h
174	Cl⁺	Chlorine atom cation	³P	K_h
175	Cl⁺	Chlorine atom cation	¹D	K_h
176	Br	Bromine atom	²P	K_h
177	Br^-	Bromine atom anion	¹S	K_h
178	Br⁺	Bromine atom cation	³P	K_h
179	I^-	Iodine atom anion	¹S	K_h
180	I⁺	Iodine atom cation	³P	K_h
181	HF	Hydrogen fluoride	¹Σ	C_∞v
182	HCl	Hydrogen chloride	¹Σ	C_∞v
183	HCl⁺	hydrogen chloride cation	²Π	C_∞v
184	HBr	hydrogen bromide	¹Σ	C_∞v
185	HBr^-	hydrogen bromide anion	²Σ	C_∞v
186	HBr⁺	hydrogen bromide cation	²Π	C_∞v
187	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
188	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
189	Ne	Neon atom	¹S	K_h
190	Ne	Neon atom
191	Ne⁺	Neon atom cation	²P	K_h
192	Ar	Argon atom	¹S	K_h
193	Kr	Krypton atom	¹S	K_h
194	Kr⁺	Krypton cation	²P	K_h
195	Xe	Xenon atom	¹S	K_h
196	HeLi⁺	Helium Lithium cation
197	NeH	neon hydrogen	²Σ	C_∞v
198	ArH⁺	Argon hydride cation	¹Σ	C_∞v
199	KrH⁺	Protonated Krypton	¹Σ	C_∞v
200	XeH⁺	Xenon, protonated	¹Σ	C_∞v
201	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
202	Li₂	Lithium diatomic	¹Σ_g	D_∞v
203	Na₂	Sodium diatomic	¹Σ_g	D_∞h
204	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
205	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
206	NaK⁺	Sodium Potassium diatomic cation		1
207	K₂	Potassium diatomic	¹Σ_g	D_∞h
208	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
209	Be₂	Beryllium diatomic	³Π_g	D_∞h
210	BeMg	Beryllium Magnesium	¹Σ	C_∞v
211	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
212	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
213	LiB	Lithium boride	³Π	C_∞v
214	LiAl	Lithium Aluminum
215	NaAl	Sodium aluminum	¹Σ	C_∞v
216	BeB	Beryllium monoboride	²Π	C_∞v
217	B₂	Boron diatomic	³Σ_g	D_∞h
218	B₂	Boron diatomic	¹Σ_g	D_∞h
219	B₂	Boron diatomic	⁵Σ_u	D_∞h
220	B₂⁺	Boron diatomic cation	²Π	D_∞h
221	BAl	Boron Aluminum	³Σ	C_∞v
222	BGa	Boron Gallium	³Σ	C_∞v
223	AlGa	Aluminum Gallium	³Σ	C_∞v
224	AlGa	Aluminum Gallium	¹Σ	C_∞v
225	Ga₂	Gallium diatomic	³P_iu
226	HBBH	Diborane(2)	³Σ_G	D_∞h
227	LiBH₄	Lithium borohydride	¹A₁	C_3v
228	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
229	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
230	B₂H₆	Diborane	¹A_g	D_2h
231	B₂H₆⁺	Diborane cation
232	Al₂H₆	dialane	¹A_G	D_2h
233	Ga₂H₆	digallane	¹A_G	D_2h
234	LiC	Lithium Carbide	⁴Σ	C_∞v
235	BeC	Beryllium Carbide	³Σ^-	C_∞v
236	BeC	Beryllium Carbide
237	CaC	Calcium monocarbide
238	BC	boron monocarbide	⁴Σ^-	C_∞v
239	AlC	Aluminum carbide	⁴Σ	C_∞v
240	BSi	Boron silicide	⁴Σ	C_∞v
241	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
242	C₂	Carbon diatomic	³Σ_g^-
243	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
244	SiC	silicon monocarbide	³Σ	C_∞v
245	SiC	silicon monocarbide	¹Σ	C_∞v
246	SiGe	Silicon Germanium
247	C₂H	Ethynyl radical	²Σ	C_∞v
248	C₂H^-	Ethynyl anion	¹Σ	C_∞v
249	C₂H₂	Acetylene	¹Σ_g	D_∞h
250	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
251	C₂H₂⁺	acetylene cation
252	CCH₂	vinylidene	³B₂	C_2v
253	H₂CC^-	vinylidene anion
254	HCCH^-	acetylene anion
255	HCCH^-	acetylene anion
256	CH₃Li	methyl lithium	¹A₁	C_3v
257	CH₂BH	methyleneborane	¹A₁	C_2v
258	C₂H₃	vinyl	²A^'	C_s
259	C₂H₃^-	vinyl anion	¹A^'	C_s
260	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
261	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
262	C₂H₄	Ethylene	¹A_g	D_2h
263	C₂H₄^-	Ethylene anion	²A_g	C_2h
264	C₂H₄⁺	Ethylene cation	²B₃	D₂
265	Si₂H₄	Disilene
266	CH₃BH₂	methylborane	¹A^'	C_s
267	C₂H₅	Ethyl radical	²A^'	C_s
268	C₂H₅^-	Ethyl anion	¹A^'	C_s
269	C₂H₆	Ethane	¹A_1g	D_3d
270	C₂H₆	Ethane	¹A₁^'	D_3h
271	Si₂H₆	disilane	¹E_u	D_3d
272	LiP	Lithium monophosphide
273	LiP	Lithium monophosphide
274	BeN	Beryllium mononitride	⁴Σ	C_∞v
275	BeN	Beryllium mononitride	²Π	C_∞v
276	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
277	MgN	Magnesium Nitride
278	MgN	Magnesium Nitride
279	BP	Boron monophosphide	³Π	C_∞v
280	BP	Boron monophosphide	¹Σ	C_∞v
281	AlP	Aluminum monophosphide	³Σ	C_∞v
282	AlP	Aluminum monophosphide	³Π	C_∞v
283	AlP	Aluminum monophosphide	¹Σ	C_∞v
284	GaN	Gallium mononitride	³Π	C_∞v
285	GaN	Gallium mononitride	¹Σ	C_∞v
286	GaP	Gallium monophosphide	³Σ	C_∞v
287	GaP	Gallium monophosphide	¹Σ	C_∞v
288	GaAs	Gallium arsenide	³Π
289	GaAs	Gallium arsenide	¹Σ
290	BN	boron nitride	³Π	C_∞v
291	BN	boron nitride	¹Σ	C_∞v
292	CN	Cyano radical	²Σ	C_∞v
293	CN^-	cyanide anion	¹Σ	C_∞v
294	SiP	Silicon monophosphide	²Π	C_∞v
295	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
296	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
297	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
298	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
299	AsN	Arsenic mononitride	¹Σ	C_∞v
300	AsP	Arsenic monophosphide	¹Σ	C_∞v
301	HCN	Hydrogen cyanide	¹Σ	C_∞v
302	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
303	HNC⁺	hydrogen isocyanide cation
304	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
305	LiNH₂	lithium amide
306	HBNH	Boranimine	¹Σ	C_∞v
307	CNH₂	Aminomethylidyne radical	²B₂	C_2v
308	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
309	HCNH	methyleneazane	²A^'	CS cis
310	HCNH	methyleneazane	²A^'	CS trans
311	N₂H₂	(E)-diazene	¹A_g	C_2h
312	N₂H₂	(Z)-Diazene	¹A₁	C_2v
313	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
314	CH₂NH	Methanimine	¹A^'	C_s
315	CH₂NH⁺	Methanimine cation
316	CHNH₂	aminomethylene
317	CHNH₂⁺	Aminocarbene cation
318	CH₂PH	Phosphaethene	¹A^'	C_s
319	BH₂NH₂	Boranamine
320	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
321	N₂H₄	Hydrazine	¹A	C₂
322	N₂H₄⁺	hydrazine cation	²A_G	C_2h
323	CH₃NH₂	methyl amine	¹A^'	C_s
324	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
325	SiH₃NH₂	Silane, amino
326	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
327	BH₃PH₃	borane phosphine
328	BH₃NH₃	borane ammonia	¹A₁	C_3v
329	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
330	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
331	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
332	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
333	N₂H₇⁺	ammonia ammonium dimer
334	LiO	lithium oxide	²Σ	C_∞v
335	LiS	Lithium monosulfide	²Π	C_∞v
336	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
337	NaO	sodium monoxide	²Σ	C_∞v
338	KO	Potassium monoxide	²Σ	C_∞v
339	KO⁺	Potassium monoxide cation	³Σ	C_∞v
340	NaS	Sodium sulfide	²Π	C_∞v
341	BeO	beryllium oxide	¹Σ	C_∞v
342	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
343	CaO	Calcium monoxide	¹Σ	C_∞v
344	CaS	Calcium sulfide	¹Σ	C_∞v
345	BO	boron monoxide	²Σ	C_∞v
346	ScO	Scandium monoxide	²Σ	C_∞v
347	GaO	Gallium monoxide	²Σ	C_∞v
348	CO	Carbon monoxide	¹Σ	C_∞v
349	CO^-	carbon monoxide anion	²Π	C_∞v
350	CO⁺	carbon monoxide cation	²Σ	C_∞v
351	TiO	Titanium monoxide	³Δ	C_∞v
352	GeO	Germanium monoxide	¹Σ	C_∞v
353	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
354	GeS	Germanium monosulfide	¹Σ	C_∞v
355	SiSe	Silicon Monoselenide
356	SiSe⁺	Silicon Monoselenide cation
357	NO	Nitric oxide	²Π	C_∞v
358	NO^-	nitric oxide anion	³Σ	C_∞v
359	NO⁺	nitric oxide cation	¹Σ	C_∞v
360	NS	Mononitrogen monosulfide	²Π	C_∞v
361	NS^-	nitrogen sulfide anion	³Σ	C_∞v
362	PO	Phosphorus monoxide	²Π	C_∞v
363	PS	phosphorus sulfide	²Σ	C_∞v
364	VO	Vanadium monoxide	⁴Σ^-
365	NSe	Nitrogen monoselenide	²Π	C_∞v
366	AsS	Arsenic monosulfide	²Π	C_∞v
367	PSe	Phosphorus monoselenide	²Π	C_∞v
368	AsSe	Arsenic monoselenide	²Π	C_∞v
369	O₂	Oxygen diatomic	³Σ_g	D_∞h
370	O₂	Oxygen diatomic	¹Δ_g	D_∞h
371	O₂^-	oxygen diatomic anion	²Π	D_∞h
372	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
373	SO	Sulfur monoxide	³Σ	C_∞v
374	SO⁺	sulfur monoxide cation	²Π	C_∞v
375	S₂	Sulfur diatomic	³Σ_g	D_∞h
376	SeO	Selenium monoxide	³Σ	C_∞v
377	LiOH	lithium hydroxide	¹Σ	C_∞v
378	KOH	Potassium hydroxide	¹Σ	C_∞v
379	BeOH	beryllium monohydroxide	²A^'	C_s
380	BeOH	beryllium monohydroxide	²Σ	C_∞v
381	HBO	Boron hydride oxide	¹Σ	C_∞v
382	COH	Hydroxymethylidyne
383	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
384	HCO^-	formyl anion	¹A^'	C_s
385	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
386	NOH	Hydroxyimidogen	³A^"	C_s
387	NOH⁺	O-protonated nitric oxide	²A^'	C_s
388	HO₂	Hydroperoxy radical	²A^"	C_s
389	HO₂⁺	Hydroperoxy cation	³A^"	C_s
390	HSO⁺	Sulfur Monoxide, S-protonated
391	SOH	Sulfur Hydroxide
392	SOH⁺	Sulfur Monoxide, protonated
393	HS₂	Thiosulfeno radical	²A^"	C_s
394	H₂CO	Formaldehyde	¹A₁	C_2v
395	H₂CO^-	formaldehyde anion	²A^'	C_s
396	H₂CO^-	formaldehyde anion
397	H₂CO⁺	formaldehyde cation	²B₂	C_2v
398	HOCH	hydroxycarbene	¹A^'	CS trans
399	HOCH	hydroxycarbene	¹A^'	CS cis
400	H₂CS	Thioformaldehyde	¹A₁	C_2v
401	H₂CS^-	thioformaldehyde anion
402	H₂CS^-	thioformaldehyde anion
403	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
404	H₂NO	nitroxide	²B₁	C_2v
405	H₂NO	nitroxide	²A^'	C_s
406	H₂O₂	Hydrogen peroxide	¹A	C₂
407	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
408	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
409	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
410	H₂OO	water oxide
411	HOSH	hydrogen thioperoxide
412	H₂S₂	Disulfane	¹A	C₂
413	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
414	CH₂OH	Hydroxymethyl radical	²A	C₁
415	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
416	CH₃O^-	methoxy anion	¹A₁	C_3v
417	CH₃O⁺	Methoxy cation	³A₁	C_3v
418	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
419	NH₂OH	hydroxylamine	¹A^'	C_s
420	NH₂OH⁺	Hydroxylamine cation
421	NH₃O	Ammonia Oxide	¹A₁	C_3v
422	H₂POH	Phosphinous acid	¹A₁^'	CS trans
423	H₂POH	Phosphinous acid	¹A₁^'	CS cis
424	H₃PO	Phosphine oxide	¹A₁	C_3v
425	NH₂SH	Thiohydroxylamine
426	NH₂SH	Thiohydroxylamine
427	NH₃S	sulfidoazane
428	CH₃OH	Methyl alcohol	¹A^'	C_s
429	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
430	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
431	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
432	CH₃OH⁺	Methyl alcohol cation	²A	C₁
433	CH₃SH	Methanethiol	¹A^'	C_s
434	CH₃SH⁺	Methanethiol cation	²A^"	C_s
435	SiH₃OH	silanol
436	NH₂OH₂⁺	protonated hydroxylamine
437	NH₃OH⁺	N-protonated hydroxylamine
438	H₂OH₂O	water dimer	¹A^'	C_s
439	CH₃SH₂⁺	protonated methylsulfide	¹A^'	C_s
440	H₅O₂⁺	Dihydroxonium ion	¹A	C₂
441	LiF	lithium fluoride	¹Σ	C_∞v
442	LiCl	lithium chloride	¹Σ	C_∞v
443	NaF	sodium fluoride	¹Σ	C_∞v
444	NaF⁺	sodium fluoride cation	²Σ	C_∞v
445	NaCl	Sodium Chloride	¹Σ	C_∞v
446	LiBr	Lithium Bromide	¹Σ	C_∞v
447	LiI	Lithium Iodide
448	NaI	Sodium Iodide
449	LiF⁺	lithium fluoride cation	²Π	C_∞v
450	BeF^-	Beryllium monofluoride anion	¹Σ	C_∞v
451	MgF⁺	magnesium fluoride cation	¹Σ	C_∞v
452	TiCl	Titanium Monochloride	⁴Σ	C_∞v
453	ZnF	Zinc monofluoride	²Σ	C_∞v
454	CaBr	Calcium monobromide
455	BF	Boron monofluoride	¹Σ	C_∞v
456	AlCl	Aluminum monochloride	¹Σ	C_∞v
457	ScF	Scandium monofluoride	¹Σ	C_∞v
458	BBr	Boron monobromide	¹Σ	C_∞v
459	GaF	Gallium monofluoride	¹Σ	C_∞v
460	GaF⁺	Gallium monofluoride cation	²Σ	C_∞v
461	AlBr	Aluminum monobromide
462	GaCl	Gallium monochloride	¹Σ_G	C_∞v
463	GaCl⁺	Gallium monochloride cation	²Σ	C_∞v
464	CF	Fluoromethylidyne	²Π	C_∞v
465	SiF	silicon monofluoride	²Π	C_∞v
466	SiF^-	silicon monofluoride anion	³Σ	C_∞v
467	SiF⁺	silicon monofluoride cation	¹Σ	C_∞v
468	CBr	Carbon monobromide	²Π	C_∞v
469	GeF⁺	Germanium monofluoride cation	¹Σ	C_∞v
470	GeCl⁺	Germanium monochloride cation
471	SiBr	Silicon monobromide	²Π	C_∞v
472	SiBr⁺	Silicon monobromide cation
473	NCl	nitrogen monochloride	³Σ	C_∞v
474	AsF	Arsenic monofluoride	³Σ	C_∞v
475	AsF	Arsenic monofluoride	¹Δ	C_∞v
476	NBr	nitrogen monobromide	³Σ^-	C_∞v
477	AsCl	Arsenic monochloride	³Σ	C_∞v
478	PBr	Phosphorus monobromide
479	FO	Oxygen monofluoride	²Π	C_∞v
480	SF	Monosulfur monofluoride	²Π	C_∞v
481	SCl	sulfur monochloride	²Π	C_∞v
482	BrO	Bromine monoxide	²Π	C_∞v
483	BrO^-	Bromine monoxide anion	¹Σ	C_∞v
484	SeF	Selenium monofluoride	²Π	C_∞v
485	SeCl	Selenium monochloride	²Π	C_∞v
486	IO	Iodine monoxide
487	BrCl	Bromine monochloride	¹Σ	C_∞v
488	F₂	Fluorine diatomic	¹Σ_g	D_∞h
489	F₂^-	flourine diatomic anion	²Σ_u	D_∞h
490	F₂⁺	flourine diatomic cation	²Π_g	D_∞h
491	ClF	Chlorine monofluoride	¹Σ⁺	C_∞v
492	ClF⁺	clorine monofluoride cation	²Π	C_∞v
493	Cl₂	Chlorine diatomic	¹Σ_g	D_∞h
494	Cl₂^-	chlorine diatomic anion	²Σ_u	D_∞h
495	Cl₂⁺	chlorine diatomic cation	²Π_g	D_∞h
496	BrF	Bromine monofluoride	¹Σ	C_∞v
497	Br₂	Bromine diatomic	¹Σ_g	D_∞h
498	Br₂^-	bromine diatomic anion	²Σ_u	D_∞h
499	Br₂⁺	bromine diatomic cation	²Π_g	D_∞h
500	I₂⁺	Iodine diatomic cation	²Π_g	D_∞v
501	HCF	Fluoromethylene	¹A^'	C_s
502	HCF	Fluoromethylene	³A^"	C_s
503	HCCl	Chloromethylene	¹A^'	C_s
504	HCCl	Chloromethylene	³A^"	C_s
505	HOCl	hypochlorous acid	¹A^'	C_s
506	HOCl⁺	hypochlorous acid cation
507	HOBr	Hypobromous acid	¹A^'	C_s
508	HOBr⁺	Hypobromous acid cation	²A^"	C_s
509	F₂H⁺	Fluorine, protonated	¹A^'	C_s
510	ClFH⁺	Chlorine fluoride, F-protonated
511	FClH⁺	Chlorine fluoride, Cl-protonated
512	Cl₂H⁺	Chlorine, protonated	¹A^'	C_s
513	CH₂Br	bromomethyl radical
514	CH₂F	fluoromethyl radical	²A	C_s
515	CH₂F⁺	fluoromethyl cation
516	CH₂Cl⁺	chloromethyl cation
517	CH₂Cl	chloromethyl radical	²A^'	C_s
518	CH₂Cl	chloromethyl radical	²B₁	C_2v
519	NH₂Cl	chloramine	¹A^'	C_s
520	CH₃F⁺	methyl fluoride cation
521	CD₃F	methylfluoride-d3	¹A₁	C_3v
522	CH₃F	Methyl fluoride	¹A₁	C_3v
523	CD₃Cl	methyl chloride d3	¹A₁	C_3v
524	CH₃Cl	Methyl chloride	¹A₁	C_3v
525	SiH₃Cl	chlorosilane	¹A₁	C₁
526	CH₃Br	methyl bromide	¹A₁	C_3v
527	SiH₃Br	bromosilane	¹A₁	C_3v
528	NH₃Cl⁺	protonated monochloroammonia
529	CH₃ClH⁺	methyl chloride, protonated
530	NH₄Cl	Ammonium chloride
531	LiNe⁺	Lithium Neon cation
532	Ne₂⁺	Neon diatomic cation	²Σ_u	D_∞h
533	Ar₂	Argon diatomic	¹S_g	D_∞h
534	Ar₂⁺	Argon diatomic cation	²Σ_u	D_∞h
535	Li₃	Lithium trimer	²B₂	C_2v
536	Li₃⁺	Lithium trimer cation	¹A₁^'	D_3h
537	C₃	carbon trimer	¹Σ_g	D_∞h
538	C₃	carbon trimer	¹A₁	C_2v
539	C₃H₃	cyclopropenyl radical	²A^'	C_s
540	C₃H₄	cyclopropene	¹A₁	C_2v
541	CH₃CCH	propyne	¹A^'	C_3v
542	C₃H₅	Allyl radical	²A₂	C_2v
543	C₃H₅	Allyl radical	²A^"	C_s
544	CH₃CHCH	1-propenyl radical	²A^'	C_s
545	C₃H₆	Cyclopropane	¹A₁^'	D_3h
546	CH₂CHCH₃	Propene	¹A^'	C_s
547	C₃H₇	n-Propyl radical	²A^"	C₁
548	C₃H₇⁺	cyclopropane, protonated
549	CH₃CHCH₃	Isopropyl radical	²A	C₂
550	CH₃CHCH₃⁺	Isopropyl cation	¹A	C₂
551	C₃H₈	Propane	¹A₁	C_2v
552	Si₃H₈	trisilane
553	LiCN	lithium cyanide	¹Σ	C*V LiCN
554	LiCN	lithium cyanide	¹A^'	C_s
555	LiCN	lithium cyanide	¹Σ	C*V LiNC
556	NaCN	Sodium Cyanide	¹Σ	C_∞v
557	NaCN	Sodium Cyanide	¹A	C_s
558	NaCN	Sodium Cyanide	¹Σ	C_∞v
559	KCN	Potassium cyanide	¹Σ	C_∞v
560	KCN	Potassium cyanide	¹Σ	C_∞v
561	KCN	Potassium cyanide	¹A^'	C_s
562	ZnCN	Zinc monocyanide	²Σ	C_∞v
563	ZnNC	Zinc isocyanide	²Σ	C_∞v
564	CN₂	3H-Diazirin-3-ylidene	¹A₁	C_2v
565	NCN	Cyanoimidogen	³Σ_g	D_∞h
566	NCN	Cyanoimidogen	¹Σ_g	D_∞h
567	N₃	azide radical	²Π_g	D_∞h
568	N₃⁺	azide cation	³Σ_g	D_∞h
569	N₃⁺	azide cation	³Σ	C_∞v
570	HCCN	cyanomethylene	³A^"	C_s
571	HCCN	cyanomethylene	³Σ	C_∞v
572	HCCN	cyanomethylene
573	HN₃⁺	Hydrazoic acid cation
574	HNCNH	diiminomethane	¹A	C₂
575	NH₂CN	cyanamide	¹A₁	C_2v
576	HNNNH⁺	1,2-Triazadienium
577	CH₃CN	Acetonitrile	¹A₁	C_3v
578	CH₃CN^-	acetonitrile anion	²E	C_3v
579	CH₃CN^-	acetonitrile anion	²A^'	C_s
580	CHNCH₂	2H-Azirine
581	CHNHCH	1H-Azirine
582	H₂CCNH	Ethenimine
583	H₂CNCH	methyleneaminomethylene
584	HCCNH₂	Ethynamine
585	HCNCH₂⁺	2H-Azirine cation
586	HNCNH₂⁺	diiminomethane, protonated	¹A^'	C_s
587	NCNH₃⁺	Cyanamide, protonated	¹A₁	C_3v
588	NH₂CNH⁺	cyanamide, cn protonated
589	NH₃CN⁺	cyanamide, amine protonated
590	CH₂CHNH	vinylazine	²A^"	CS cis
591	CH₂CHNH	vinylazine	²A^"	CS trans
592	CH₃CHN	methylmethaniminyl radical	²A^'	C_s
593	CH₃CHNH	ethanimine	¹A^'	CS NH down
594	C₂H₅NH⁺	Protonated Aziridine	¹A₁	C_2v
595	C₂H₆N⁺	aziridine, protonated	¹A₁	C_2v
596	NH₂CH₂NH₂	diaminomethane	¹A₁	C_2v
597	CH₃CH₂NH₂	Ethylamine
598	CH₃PHCH₃	dimethylphosphine	¹A^'	C_s
599	(CH₃)₂NH₂⁺	dimethylammonium cation	¹A₁	C_2v
600	CH₃CH₂NH₃⁺	ethylamine, protonated	¹A^'	C_s
601	Li₂O	dilithium oxide	¹Σ_g	D_∞h
602	Li₂S	dilithium sulfide	¹Σ_G	D_∞h
603	Li₂S	dilithium sulfide	¹A₁	C_2v
604	Na₂O	disodium monoxide	¹Σ_g	Linear
605	Na₂O	disodium monoxide	¹A₁	C_2v
606	Na₂S	Sodium sulfide
607	Na₂S	Sodium sulfide
608	NaO₂	Sodium superoxide
609	CCO	Dicarbon monoxide	³Σ	C_∞v
610	CCO	Dicarbon monoxide	¹Π	C_∞v
611	NCO	isocyanato radical	²Π	C_∞v
612	N₂O	Nitrous oxide	¹Σ	C_∞v
613	N₂O^-	Nitrous oxide anion	²A^'	C_s
614	NNS	Nitrogen sulfide	¹Σ	C_∞v
615	PPO	Phosphorus oxide phosphide	¹Σ	C_∞v
616	CO₂	Carbon dioxide	¹Σ_g	D_∞h
617	CO₂⁺	Carbon dioxide cation	²Π	C_∞v
618	OCS	Carbonyl sulfide	¹Σ	C_∞v
619	CS₂	Carbon disulfide	¹Σ_g	D_∞h
620	CS₂^-	Carbon disulfide anion	²A₁	C_2v
621	TiO₂	Titanium dioxide	¹A₁	C_2v
622	SiS₂	Silicon disulfide	¹Σ_G	D_∞h
623	OCSe	Carbonyl selenide	¹Σ	C_∞v
624	SCSe	Carbon sulfide selenide
625	GeS₂	Germanium disulfide	¹Σ_G	D_∞h
626	CSe₂	Carbon diselenide	¹A₁	D_∞h
627	NO₂	Nitrogen dioxide	²A₁	C_2v
628	NO₂⁺	Nitrogen dioxide cation	¹Σ_G	D_∞h
629	NSO	sulfinyl amidogen
630	SNO	Nitrogen oxide sulfide
631	AsO₂	Aresenic dioxide	²A₁	C_2v
632	O₃	Ozone	¹A₁	C_s
633	SO₂	Sulfur dioxide	¹A₁	C_2v
634	S₃	Sulfur trimer	¹A₁	C_2v
635	S₃	Sulfur trimer
636	S₃⁺	Sulfur trimer cation	²B₂	C_2v
637	SeO₂	Selenium dioxide	¹A₁	C_2v
638	SeO₂⁺	Selenium dioxide cation	²A₁	C_2v
639	HCCO	ketenyl radical	²Π	C_∞v
640	HCCO	ketenyl radical	²A^"	C_s
641	HCNO	fulminic acid	¹Σ	C_∞v
642	HCNO	fulminic acid	¹A^'	C_s
643	HNCS	Isothiocyanic acid
644	HNCS	Isothiocyanic acid
645	HSCN	thiocyanic acid	¹A^'	C_s
646	HNNO⁺	Nitrous oxide, N-protonated	¹A^'	C_s
647	NNOH⁺	Nitrous Oxide, O-protonated	¹A^'	C_s
648	HCOO	formate neutral radical	²A^'	C_s
649	HOCO	Hydrocarboxyl radical	¹A^'	cis
650	HOCO	Hydrocarboxyl radical	¹A^'	trans
651	O₃H⁺	protonated ozone	¹A^'	C_s
652	O₃H⁺	protonated ozone
653	SO₂H⁺	protonated sulfur dioxide	¹A^'	C_s
654	C₂H₂O	Oxirene	¹A₁	C_2v
655	CH₂CO	Ketene	¹A₁	C_2v
656	CH₂CS	Thioketene
657	Be(OH)₂	Beryllium hydroxide
658	Be(OH)₂	Beryllium hydroxide
659	Be(OH)₂	Beryllium hydroxide
660	NH₂NO	Nitrosamide	¹A	C₁
661	H₂COO	Dioxymethyl radical	²A^'	C_s
662	H₂COO⁺	dioxymethyl cation	²A^'	C_s
663	HCOOH	Formic acid	¹A^'	C_s
664	HCOOH	Formic acid
665	H₂O₃	Hydrogen trioxide	¹A	C₂
666	HSSSH	trisulfane	¹A^'	C_s
667	NaOCH₃	Sodium methoxide	¹A₁	C_3v
668	CH₂BOH	hydroxy(methylene)borane	¹A^'	C_s
669	BH₃CO	Borane carbonyl	¹A₁	C_3v
670	CH₃BO	Borane, methyloxo-	¹A₁	C_3v
671	CH₂COH⁺	ketene, protonated
672	CH₂NOH	formaldoxime	¹A^'	C_s
673	CH₃NO	nitrosomethane	¹A^'	C_s
674	CHONH₂	formamide	¹A^'	Planar
675	CHONH₂	formamide	¹A	Non-Planar
676	CNOH₃	1,2-oxaziridine	¹A	C₁
677	HOCHNH	hydroxymethylimine	¹A^'	CS H all up
678	HOCHNH	hydroxymethylimine	¹A^'	CS OH down
679	HOCHNH	hydroxymethylimine	¹A^'	CS CH up
680	CHSNH₂	thioformamide
681	NHCHSH	Methanimidothioic acid
682	C₂H₄O	Ethylene oxide	¹A₁	C_2v
683	C₂H₄O⁺	ethylene oxide cation
684	CH₃CHO	Acetaldehyde	¹A^'	C_s
685	CH₃CHO⁺	acetaldehyde cation
686	H₂COCH₂⁺	Methyl, (methyleneoxoniumyl)-
687	C₂H₄S	Thiirane	¹A₁	C_2v
688	CH₂CHSH	Ethenethiol
689	CH₃CHS	Thioacetaldehyde	¹A^'	C₁
690	H₂CONH₂⁺	protonated formamide	¹A^'	C_s
691	NH₂CHOH⁺	Formamide, O-protonated
692	CH₂(OH)₂	methanediol	¹A	C₂
693	CH₃SSH	Hydrogen methyl disulfide
694	HSCH₂SH	Methanedithiol
695	C₂H₄OH⁺	ethylene oxide, protonated	¹A^'	C_s
696	CH₃CHOH	1-hydroxy-ethyl radical	²A	C₁
697	CH₃CHOH⁺	acetaldehyde, protonated	¹A^'	C_s
698	NH₂CH₂OH	aminomethanol
699	CH₃CH₂SH	ethanethiol	¹A^'	C_s
700	CH₃CH₂SH	ethanethiol	¹A	C₁
701	CH₃SCH₃⁺	dimethyl sulfide cation
702	CH₃SeCH₃	dimethylselenide	¹A₁	C_2v
703	CuF₂	Copper difluoride	²Π_g	D_∞h
704	CNF	iso cyanogen fluoride	¹Σ	C_∞v
705	BrCN	Cyanogen bromide	¹Σ	C_∞v
706	ICN	Cyanogen iodide	¹Σ	C_∞v
707	BeF₂	Beryllium fluoride	¹Σ_g	D_∞h
708	MgF₂	Magnesium fluoride	¹Σ_g	D_∞h
709	BeCl₂	Beryllium chloride	¹Σ_g	D_∞h
710	CaCl₂	Calcium Chloride	¹Σ_g	D_∞h
711	CaBr₂	Calcium dibromide
712	FCO	Carbonyl fluoride	²A^'	C_s
713	FCO⁺	Carbonyl fluoride cation	¹Σ	C_∞v
714	ClCO	carbonyl monochloride	²A^'	C_s
715	BF₂	Boron difluoride radical	²A₁	C_2v
716	FNS	Thionitrosyl fluoride	¹A^'	C_s
717	FSN	Thiazyl fluoride	¹A^'	C_s
718	OPCl	Phosphorus oxychloride
719	INO	Nitrosyl iodide	¹A^'	C_s
720	CF₂	Difluoromethylene	¹A₁	D_∞h
721	CFCl	chlorofluoromethylene	¹A^'	C_s
722	SiF₂⁺	Silicon difluoride cation	²A₁	C_2v
723	GeF₂	Germanium difluoride	¹A₁	C_2v
724	CBr₂	dibromomethylene	¹A₁	C_2v
725	CBr₂	dibromomethylene	³B₁	C_2v
726	OClO^-	Chlorine dioxide anion	¹A^'	C_s
727	ClSO	Sulfur chloride oxide	²A^"	C_s
728	BrOO	Bromine dioxide
729	PF₂	Phosphorus difluoride
730	FClO	chlorosyl fluoride	¹A^'	C_s
731	ClOF	Chlorine hypofluorite	¹A^'	C_s
732	SF₂	sulfur difluoride	¹A₁	C_2v
733	SF₂^-	sulfur difluoride anion	²A^'	C_s
734	SF₂^-	sulfur difluoride anion	²Π	D_∞h
735	SCl₂	Sulfur dichloride	¹A₁	C_2v
736	F₃^-	trifluoride anion	¹Σ_g	D_∞h
737	F₃^-	trifluoride anion	¹Σ	C_∞v
738	Cl₃^-	trichloride anion	¹Σ_g	D_∞h
739	SFCl	Sulfur chloride fluoride
740	HCCCl	Chloroacetylene	¹Σ	C_∞v
741	HCCBr	bromoacetylene	¹Σ	C_∞v
742	HFCO⁺	formyl fluoride cation	²A^'	C_s
743	CHCl₂	dichloromethyl radical	²B₁	C_2v
744	CHCl₂	dichloromethyl radical	²A^'	C_s
745	CHF₂⁺	difluoromethyl cation
746	CHFCl	Chlorofluoromethyl radical
747	CHFCl⁺	Chlorofluoromethyl cation
748	CHCl₂⁺	dichloromethyl cation
749	CHBr₂	dibromomethyl radical
750	NHF₂	difluoramine
751	NHCl₂	dichloroamine
752	SiH₂F₂	difluorosilane
753	CH₂Cl₂	Methylene chloride	¹A₁	C_2v
754	CH₂BrF	Methane, bromofluoro-	¹A^'	C_s
755	CH₂BrCl	Methane, bromochloro-	¹A^'	C_s
756	CH₂FI	fluoroiodomethane
757	CH₂Br₂	dibromomethane	¹A₁	C_2v
758	CH₂I₂	Diiodomethane
759	SiH₂Cl₂	dichlorosilane	¹A₁	C_2v
760	CH₃MgBr	Methyl Magnesium Bromide
761	C₂H₃I	Vinyl iodide
762	CH₂FOH	fluoromethanol
763	CH₂CH₂Cl	2-chloroethyl radical	²A^'	C_s
764	CHClCH₃	1-chloroethyl radical	²A	C₁
765	C₂H₅I	Ethyl iodide
766	KrF₂	Krypton difluoride	¹Σ_G	D_∞h
767	XeF₂	Xenon difluoride
768	B₄H₁₀	Tetraborane(10)	¹A₁	C_2v
769	C₄	Carbon tetramer	³Σ_g	D_∞h
770	C₄	Carbon tetramer
771	C₄H₂	Diacetylene	¹Σ_g	D_∞h
772	C₄H₂⁺	diacetlyene cation	²Π_g	D_∞h
773	C₄H₄	cyclobutadiene	¹A_g	D_2h
774	C₄H₄	Tetrahedrane
775	CH₂CHCHCH₂	1,3-Butadiene	¹A	C₂
776	CHCCH₂CH₃	1-Butyne	¹A^'	C_s
777	CH₃CHCHCH₂	methylallyl radical	²A^"	C_s
778	C₄H₈	methylcyclopropane	¹A^'	C_s
779	CH₂CHCH₂CH₃	1-Butene	¹A	C₁
780	CH₃CH₂CH₂CH₃	Butane	¹A_g	Anti
781	CH₃CH₂CH₂CH₃	Butane	¹A	Gauche
782	Li₃N	trilithium nitride	¹A^'	D_3h
783	Li₃N	trilithium nitride	¹A₁	C_3v
784	C₂N₂	Cyanogen	¹Σ_g	D_∞h
785	As₄	Arsenic tetramer	¹A₁	T_d
786	HCCCN⁺	Cyanoacetylene cation	²Π	C_∞v
787	H₂CNCN	cyanamide, methylene
788	HNCCNH	Ethenediimine
789	C₃H₃N⁺	acrylonitrile cation	²A^"	C_s
790	CH₃N₃	methyl azide	¹A^'	C_s
791	NH₂CCNH₂	Diaminoacetylene	¹A	C₂
792	NH₂CCNH₂	Diaminoacetylene	¹A₁	D_2d
793	NH₂CH₂CN	Aminoacetonitrile	¹A^'	C_s
794	CH₃NHN₂⁺	methyl azide, protonated	¹A	C₁
795	C₄H₆	Bicyclo[1.1.0]butane	¹A₁	C_2v
796	CH₃NNCH₃	(Z)-1,2-Dimethyldiazene	¹A₁	C_2v
797	H₂NCHCHNH₂	diaminoethylene
798	CH₇N₃	triaminomethane
799	C₄H₈	cyclobutane	¹A₁	D_2d
800	NH₂CH₂CH₂CH₃	1-Propanamine	¹A^'	C_s
801	P(CH₃)₃	trimethylphosphine	¹A₁	C_3v
802	N(SiH₃)₃	trisilylamine
803	(CH₃)₃NH⁺	protonated trimethyl amine
804	C₃H₇NH₃⁺	n-propylamine, protonated	¹A^'	C_s
805	C₃O	Tricarbon monoxide	¹Σ	C_∞v
806	ONNO	NO dimer	¹A₁	cis C2V
807	S₂N₂	Disulfur dinitride	¹A_G	D_2h
808	CS₃^--	Carbonotrithioate
809	NO₃^-	nitrate anion	¹A₁^'	D_3h
810	NO₃⁺	nitrogen trioxide cation	¹A₁	C_2v
811	SO₃	Sulfur trioxide	¹A₁^'	D_3h
812	SeO₃	selenium trioxide	¹A₁^'	D_3h
813	S₄	Sulfur tetramer
814	S₄	Sulfur tetramer
815	S₄	Sulfur tetramer
816	NH₂NO₂	nitramide	¹A^'	C_s
817	C₃H₂O	Propadienal
818	C₃H₂O	Propadienal
819	H₂SO₃	Sulfurous acid	¹A^'	C_s
820	CH₃NCO	methylisocyante
821	HOCH₂CN	cyanomethanol
822	CH₃NO₂	Methane, nitro-	¹A^'	C_s
823	NH₂COOH	Carbamic acid	¹A^'	C_s
824	NH₂COOH	Carbamic acid	¹A	C₁
825	H₃AlO₃	Aluminum hydroxide
826	NH₂CONH₂	Urea	¹A	C₂
827	NH₂CONH₂	Urea	¹A^'	C_s
828	NH₂CONH₂	Urea	¹A₁	C_2v
829	NH₂COOH₂⁺	Carbamic acid, O-protonated	¹A	C₁
830	NH₃COOH⁺	protonated Carbamic acid	¹A^'	C_s
831	CH₃COCH₂	Acetonyl radical	²A^"	C_s
832	CH₂C(OH)NH₂	1-amino vinyl alchohol
833	CH₃C(OH)=NH	Ethaninidic acid
834	CH₃CHNOH	Acetaldoxime	¹A^'	CS cis
835	HCONHCH₃	N-methylformamide	¹A^'	CS cis
836	CH₃CSNH₂	Ethanethioamide
837	CH₅N₂O⁺	urea, N-protonated	¹A^'	C_s
838	H₂NCOHNH₂⁺	urea, protonated	¹A^'	C_s
839	CH₃NNCH₃	(E)-1,2-Dimethyldiazene	¹A_G	C_2h
840	C₃H₅OH	Cyclopropanol	¹A	C₁
841	C₃H₆O	2-Propen-1-ol	¹A	C₁
842	C₃H₆O	Acetone enol	¹A^'	C_s
843	C₃H₆O	Oxetane	¹A₁	C_2v
844	C₃H₆O	Oxetane	¹A^'	C_s
845	CH₃CH₂CHO	Propanal	¹A^'	C_s
846	CH₃COCH₃^-	acetone anion	²A^'	C_s
847	CH₃CSCH₃	Thioacetone	¹A₁	C_2v
848	HOCH₂CH₂NH₂	monoethanolamine	¹A	C1 OH in
849	CH₃OC₂H₅	Ethane, methoxy-	¹A^'	C_s
850	Li₂F₂	Lithium fluoride dimer
851	FNO₂	Nitryl fluoride	¹A₁	C_2v
852	FONO	Nitrosyl hypofluorite	¹A^'	CS cis
853	ClONO	chlorine nitrite	¹A^'	CS cis
854	CF₂O⁺	Carbonic difluoride cation
855	Cl₂CS	Thiophosgene	¹A₁	C_2v
856	BF₃	Borane, trifluoro-	¹A^'	D_3h
857	BF₃⁺	boron trifluoride cation	²B₂	C_2v
858	BF₃⁺	boron trifluoride cation
859	AlF₃	Aluminum trifluoride	¹A₁^'	D_3h
860	ScF₃	Scandium trifluoride	¹A₁^'	D_3h
861	BCl₃	Borane, trichloro-	¹A₁^'	D_3h
862	BCl₃⁺	Boron Trichloride cation
863	GaF₃	Gallium trifluoride	¹A₁^'	D_3h
864	GaCl₃	Gallium trichloride	¹A₁^'	D_3h
865	BBr₃	Boron tribromide	¹A₁^'	D_3h
866	CF₃^-	Trifluoromethyl anion	¹A₁	C_3v
867	CF₃⁺	Trifluoromethyl cation	¹A₁^'	D_3h
868	CF₂Cl	difluorochloromethyl radical
869	SiF₃	Silicon trifluoride radical	²A₁	C_3v
870	SiF₃⁺	Silicon trifluoride cation	¹A₁^'	D_3h
871	CFCl₂	dichlorofluoromethyl radical
872	CBr₃	tribromomethyl radical
873	ClO₂F	Chloryl fluoride	¹A^'	C_s
874	F₂SO	Thionyl Fluoride	¹A^'	C_s
875	ClOOCl	Dichlorine dioxide	¹A	C₂
876	SSCl₂	Thiothionyl chloride
877	NCl₃	nitrogen trichloride	¹A₁	C_3v
878	AsCl₃	Arsenous trichloride	¹A₁	C_3v
879	NBr₃	Nitrogen Tribromide	¹A₁	C_3v
880	PBr₃	Phosphorus tribromide	¹A₁	C_3v
881	NI₃	Nitrogen triiodide
882	SF₃	Sulfur trifluoride	²A^'	C_s
883	ClF₃	Chlorine trifluoride	¹A₁^'	D_3h
884	ClF₃	Chlorine trifluoride	¹A₁	C_2v
885	HClO₃	Chloric Acid	¹A^'	C_s
886	HClO₃	Chloric Acid	¹A	C₁
887	SiHF₃	trifluorosilane
888	CDCl₃	trichloromethane-d	¹A₁	C_3v
889	CHBrF₂	Methane, bromodifluoro-	¹A^'	C_s
890	CHFClBr	fluorochlorobromomethane	¹A	C₁
891	CHBr₂F	dibromofluoromethane
892	NF₃H⁺	protonated nitrogen trifluoride	¹A₁	C_3v
893	AsF₃H⁺	Arsenic trifluoride, protonated
894	C₂H₂ClF	1-chloro-1-fluoroethylene	¹A^'	C_s
895	CHFCHCl	(E)-1-chloro-2-fluoroethene	¹A^'	C_s
896	CHFCHClz	(Z)-1-Chloro-2-fluoroethene	¹A^'	C_s
897	CHBrCHBr	Ethene, 1,2-dibromo-, (E)-
898	CHBrCHBr	Ethene, 1,2-dibromo-, (Z)-
899	C₂H₄F₂	1,2-difluoroethane	¹A_g	C2H anti
900	C₂H₄F₂	1,2-difluoroethane	¹A	C2 gauche
901	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A^'	C_s
902	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	¹A	C₁
903	CH₂ClCH₂Cl	Ethane, 1,2-dichloro-	¹A	C₂
904	CH₂BrCH₂Cl	1-bromo-2-chloroethane
905	CH₂CHCH₂F	Allyl Fluoride
906	CH₃CHCHF	trans-1-Fluoro-1-propene
907	CH₂FCH₂OH	2-fluoroethanol
908	CH₂ClCH₂OH	2-Chloroethanol	¹A^'	C_s
909	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	¹A	C₁
910	CH₂FCH₂CH₃	1-Fluoropropane	¹A^'	C_s
911	CH₂FCH₂CH₃	1-Fluoropropane
912	CH₃CHFCH₃	2-Fluoropropane	¹A^'	C_s
913	CH₃CHClCH₃	Propane, 2-chloro-	¹A^'	C_s
914	B₅H₉	pentaborane9
915	C₅H₄	pentatetraene
916	C₅H₅	cyclopentadienyl radical	²B₁	C_2v
917	C₅H₆	Propellane	¹A₁	D_3h
918	C₅H₈	Bicyclo[1.1.1]pentane
919	C₅H₈	Ethenylcyclopropane	¹A^'	C_s
920	CH₂N₄	1H-Tetrazole	¹A^'	C_s
921	C₃H₃N₂	imidazolyl radical	²B₁	C_2v
922	C₃H₃N₂^-	imidizolyl anion	¹A₁	C_2v
923	C₄H₄N	pyrrolide radical	²A₂	C_2v
924	C₄H₄N^-	pyrrolide anion	¹A₁	C_2v
925	C₃H₄N₂	1H-Imidazole	¹A^'	C_s
926	C₃H₄N₂	2H-Imidazole	¹A₁	C_2v
927	C₃H₄N₂	4H-Imidazole	¹A^'	C_s
928	C₄H₅N	Pyrrole	¹A₁	C_2v
929	C₄H₆N⁺	pyrrole, alpha-protonated	¹A^'	C_s
930	C₄H₆N⁺	pyrrole, beta-protonated	¹A^'	C_s
931	C₄H₆N⁺	pyrrole, protonated	¹A₁	C_2v
932	CH₃CH(CH₃)CN	Propanenitrile, 2-methyl-	¹A^'	C_s
933	CH₃CH₂CH₂CN	Butanenitrile	¹A^'	C_s
934	NH(C₂H₅)₂	diethylamine	¹A^'	C_s
935	NC₄H₁₂⁺	tetramethyl ammonium cation	¹A₁	T_d
936	C₃O₂	Carbon suboxide	¹Σ_G	D_∞h
937	MgCO₃	Magnesium Carbonate	¹A₁	C_2v
938	BeCO₃	Beryllium Carbonate	¹A₁	C_2v
939	ONONO	Nitrosyl nitrite	¹A₁	C_2v
940	HOONO₂	peroxy nitric acid	¹A	C₁
941	HSO₄^-	bisulfate anion	¹A^'	C_s
942	C₃H₂O₂	Propiolic acid	¹A^'	C_s
943	CHOOCHO	diformyl ether
944	H₂SeO₄	Selenic acid	¹A	C₂
945	C₃H₃NO	Oxazole	¹A^'	C_s
946	C₃H₃NS	Thiazole
947	CH₃COCCH	3-butyn-2-one	¹A^'	C_s
948	C₄H₄Se	selenophene
949	C₃H₄O₂	Methyl glyoxal	¹A^'	C_s
950	HOCHCCHOH	allenediol	¹A	C₂
951	C₂H₄O₃	1,2,3-trioxolane	¹A^'	C_s
952	CH₃OCH₂CN	Methoxyacetonitrile	¹A^'	C_s
953	CH₃OCH₂CN	Methoxyacetonitrile	¹A	C₁
954	CH₂CHOCHCH₂	Vinyl ether	¹A	C₁
955	CH₂CHSCHCH₂	Divinyl sulfide
956	CH₃CH₂COOH	Propanoic Acid	¹A^'	C_s
957	HCOOC₂H₅	Ethyl formate	¹A^'	C_s
958	C₂H₆O₂S	Dimethyl sulfone	¹A₁	C_2v
959	C₄H₈S	Thiophene, tetrahydro-	¹A	C₁
960	C₄H₁₀O	1-Butanol	¹A^'	C_s
961	C₄H₁₀O	Methyl propyl ether	¹A	C₁
962	C(CH₃)₃SH	2-Propanethiol, 2-methyl-	¹A^'	C_s
963	C₄H₉SH	1-Butanethiol
964	BrONO₂	Bromine nitrate	¹A^'	C_s
965	TiF₄	Titanium tetrafluoride	¹A₁	T_d
966	CF₃Br	Bromotrifluoromethane	¹A₁	C_3v
967	CBrCl₂F	bromodichlorofluoromethane
968	CBr₂ClF	dibromochlorofluoromethane
969	CBr₂Cl₂	dibromodichloromethane	¹A₁	C_2v
970	CFBr₃	fluorotribromomethane	¹A₁	C_3v
971	CBr₃Cl	tribromochloromethane	¹A₁	C_3v
972	CBr₄	Carbon tetrabromide	¹A₁	T_d
973	CI₄	tetraiodomethane
974	ClOF₃	Chlorine trifluoride oxide	¹A^'	C_s
975	SF₄	Sulfur tetrafluoride	¹A₁	C_2v
976	SeF₄	Selenium tetrafluoride
977	CF₃OH	trifluoromethanol	¹A^'	C_s
978	CH₂ClCCCl	1,3-dichloropropyne
979	CHCl₂CCH	3,3-dichloropropyne
980	CHCl₂CHO	dichloroacetaldehyde
981	PF₃CH₂	phosphorane, trifluoromethylene-	¹A^'	C_s
982	CHF₂CH₂F	Ethane, 1,1,2-trifluoro	¹A	C₁
983	SiCl₃CH₃	methyltrichlorosilane	¹A₁	C_3v
984	CH₃CBr₃	1,1,1-tribromoethane	¹A₁	C_3v
985	SiH₃CCl₃	(trichloromethyl)silane	¹A₁	C_3v
986	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A^'	C_s
987	CH₂ClCHCHCH₃	2-Butene, 1-chloro-	¹A	C₁
988	XeF₄	Xenon tetrafluoride
989	C₂H₂N₂O	Furazan
990	CF₃PH₂	phosphine, (trifluoromethyl)-	¹A^'	C_s
991	NH₃BF₃	Amminetrifluoroboron	¹A₁	C_3v
992	C₆H₂	hexatriyne	¹Σ_g	D_∞h
993	C₆H₅^-	phenyl anion	¹A₁	C_2v
994	C₆H₆	Prismane
995	C₆H₆	1,2,4,5-Hexatetraene	¹A_g	C_2h
996	C₆H₆	Benzvalene	¹A₁	C_2v
997	C₆H₆	Dewar Benzene
998	C₆H₆	Hexa-1,5-diene-3-yne	¹A_g	C_2h
999	C₆H₆	Trimethylenecycopropane	¹A^'	D_3h
1000	C₆H₇⁺	benzene, protonated	¹A₁	C_2v
1001	C₆H₈	(E)-hexa-2,3,4-triene	¹A^'	C_2h
1002	C₆H₁₀	1,5-Hexadiene	¹A_g	C₂
1003	C₆H₁₀	3-Hexyne	¹A₁	C_2v
1004	C₆H₁₂	(E)-hex-3-ene	¹A_G	C_i
1005	C₆H₁₂	(Z)-hex-3-ene	¹A	C₂
1006	C₆H₁₂	2,3-dimethylbut-1-ene	¹A^'	C₂
1007	C₆H₁₂	hex-1-ene	¹A^'	C_s
1008	N₃P₃	1,3,5,2,4,6-Triazatriphosphorine
1009	C₄H₂N₂	Fumaronitrile	¹A_g	C_2h
1010	C₅H₆N⁺	Pyridinium	¹A₁	C_2v
1011	Na₂CO₃	Sodium Carbonate	¹A₁	C_2v
1012	MgSO₄	Magnesium Sulfate	¹A₁	C_2v
1013	C₃H₂O₃	vinylene carbonate
1014	C₂H₂O₄	Oxalic Acid	¹A_g	C_2h
1015	C₂H₄N₂S₂	Ethanedithioamide	¹A_G	C_2h
1016	C₂H₄CO₃	Ethylene carbonate	¹A₁	C_2v
1017	C₂H₄CO₃	Ethylene carbonate	¹A	C₂
1018	C₂H₅NO₃	Nitric acid, ethyl ester	¹A^'	C₁
1019	C₅H₆O	2H-Pyran
1020	C₅H₆O	Pentadienal
1021	C₄H₆O₂	γ–Butyrolactone	¹A	C₁
1022	C₃H₆O₃	1,3,5-Trioxane	¹A₁	C₁
1023	C₃H₆S₃	1,3,5-Trithiane	¹A₁	C_3v
1024	C₄H₇NO	Ethoxyacetonitrile	¹A^'	C_s
1025	C₅H₈O	Cyclopentanone	¹A	C₂
1026	C₅H₈O	Methyl cyclopropyl ketone	¹A^'	C_s
1027	NH(CH₃)CONH(CH₃)	Urea, N,N'-dimethyl-	¹A	C₂
1028	C₄H₈O₂	Ethyl acetate	¹A^'	C_s
1029	C₅H₁₀O	2-methylbutyraldehyde	¹A	C₁
1030	C₅H₁₀O	3-Pentanone	¹A₁	C_2v
1031	C₄F₂	difluorobutadiyne
1032	ClCOClCO	Oxalyl chloride	¹A_G	C_2h
1033	C₂ClF₃	Ethene, chlorotrifluoro-
1034	CF₂CCl₂	difluorodichloroethylene	¹A₁	C_2v
1035	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	¹A_G	C_2h
1036	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	¹A₁	C_2v
1037	C₂Br₄	tetrabromoethene
1038	CF₃OF	Trifluoromethylhypofluorite	¹A^'	C_s
1039	SiF₅^-	silicon pentafluoride anion
1040	SOF₄	Sulfur tetrafluoride oxide	¹A₁	C_2v
1041	SF₅	Sulfur pentafluoride	²A₁	C_4v
1042	SF₅⁺	pentafluoro sulfur cation	¹A₁^'	D_3h
1043	IF₅	pentafluoroiodine
1044	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	¹A_G	C_i
1045	CHF₂CHF₂	1,1,2,2-tetrafluoroethane	¹A_G	C_2h
1046	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	¹A	C₂
1047	CH₂ClCCl₃	1,1,1,2-tetrachloroethane
1048	CHCl₂CHCl₂	Ethane, 1,1,2,2-tetrachloro-
1049	CH₂BrCBr₃	1,1,1,2-tetrabromo ethane
1050	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	¹A^'	C_s
1051	CF₃COOH	trifluoroacetic acid	¹A^'	C_s
1052	C₄H₃ClO	Furan, 2-chloro	¹A^'	C_s
1053	C₄H₃ClO	Furan,3-chloro	¹A^'	C_s
1054	C₇H₇	cycloheptatrienyl radical	²A₂	C_2v
1055	C₇H₇⁺	cycloheptatrienyl cation	¹A₁^'	D_7h
1056	C₇H₁₄	cycloheptane	¹A	C₂
1057	CH(CN)₃	tricyanomethane
1058	C₆H₁₅N	triethylamine	¹A	C₃
1059	C₆H₆O	2,5-Cyclohexadienone	¹A₁	C_2v
1060	HO₂CCHNH₂CH₂OH	Serine	¹A	C₁
1061	C₇H₁₀	Norbornene
1062	C₃H₇OC₃H₇	di-n-propyl ether	¹A	C₂
1063	F₂CCCF₂	tetrafluoroallene
1064	CF₃COO^-	trifluoro acetate anion	¹A^'	C_s
1065	CF₃COF	trifluoroacetyl fluoride	¹A^'	C_s
1066	PF₆	Hexafluorophosphate neutral	²B₂	C_2v
1067	PF₆^-	Hexafluorophosphate ion	¹A_1G	O_h
1068	SF₆	Sulfur Hexafluoride	¹A_1G	O_h
1069	SeF₆	Selenium hexafluoride	¹A_1G	O_h
1070	SF₅Cl	sulfur chloropentafluoride	¹A₁	C_4v
1071	CF₃CHF₂	pentafluoroethane	¹A^'	C_s
1072	C₈H₆	Calicene	¹A₁	C_2v
1073	C₈H₁₄	Bicyclo[2.2.2]octane	¹A₁^'	D_3h
1074	(CH₃)₃CC(CH₃)₃	tetramethylbutane	¹A₁	D_3d
1075	S₄N₄	Tetrasulfur tetranitride
1076	C₄F₄	tetrafluorcyclobutadiene	¹A_1G	D_4h
1077	C₄F₄	tetrafluorcyclobutadiene	¹A_G	C_2h
1078	Al₂Cl₆	Aluminum, di-μ-chlorotetrachlorodi-	¹A_G	D_2h
1079	C₂Cl₆	hexachloroethane	¹A_1g	D_3d
1080	C₆H₄Cl₂	1,4-dichlorobenzene
1081	C₆H₅NO	nitrosobenzene	¹A^'	C_s
1082	C₉H₈	spiro[4.4]nona-1,3,6,8-tetraene	¹A₁	D_2d
1083	C₉H₂₀	Nonane	¹A₁	C_2v
1084	C(CN)₄	tetracyanomethane	¹A₁	T_d
1085	C₃H₃N₃O₃	cyanuric acid	¹A₁^'	D_3h
1086	CH₃COC₆H₅	acetophenone	¹A	C₁
1087	C₃F₆	hexafluoropropene
1088	C₆H₃F₃	Benzene trifluoride 123	¹A₁	C_2v
1089	C₁₀H₈	Azulene	¹A₁	C_2v
1090	C₁₀H₁₀	bullvalene
1091	C₁₀H₂₂	Decane	¹A_G	C_2h
1092	C₁₂H₈	biphenylene	¹A_g	D_2h
1093	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	Na^-	Sodium atom anion	na-
11	K	Potassium atom	k
12	K^-	Potassium atom anion	k-
13	K⁺	Potassium atom cation	k+
14	Cu	Copper atom	cu
15	Cu^-	Copper atom anion	cu-
16	Cu⁺	Copper atom cation	cu+
17	LiH^-	lithium hydride anion	lih-
18	NaH^-	sodium hydride anion	nah-
19	KH⁺	Potassium hydrogen cation	kh+
20	CuH	Copper monohydride	cuh
21	Be^-	Beryllium atom anion	be-
22	Mg^-	Magnesium atom anion	mg-
23	Ca	Calcium atom	ca
24	Ca^-	Calcium atom anion	ca-
25	Ca⁺	Calcium atom cation	ca+
26	Zn	Zinc atom	zn
27	Zn^-	Zinc atom anion	zn-
28	Zn⁺	Zinc atom cation	zn+
29	BeH^-	berylium monohydride anion	beh-
30	BeH⁺	beryllium monohydride cation	beh+
31	MgH^-	magnesium monohydride anion	mgh-
32	MgH⁺	magnesium monohydride cation	mgh+
33	ZnH	Zinc monohydride	znh
34	CaH₂	Calcium Hydride	cah2
35	ZnH₂	Zinc hydride	znh2
36	B^-	Boron atom anion	b-
37	BH^-	boron monohydride anion	bh-
38	BH⁺	boron monohydride cation	bh+
39	AlH	aluminum monohydride	alh
40	AlH^-	aluminum monohydride anion	alh-
41	AlH⁺	aluminum monohydride cation	alh+
42	BH₂	boron dihydride	bh2
43	AlH₂	aluminum dihydride	alh2
44	AlH₂^-	aluminum dihydride anion	alh2-
45	AlH₂⁺	aluminum dihydride cation	alh2+
46	BH₃^-	boron trihydride anion	bh3-
47	AlH₃⁺	aluminum trihydride cation	alh3+
48	AlH₄^-	Aluminum tetrahydride anion	alh4-
49	C^-	Carbon atom anion	c-
50	Ti	Titanium atom	ti
51	Ti^-	Titanium atom anion	ti-
52	Ti⁺	Titanium atom cation	ti+
53	Ge	Germanium atom	ge
54	Sn	Tin atom	sn
55	Sn⁺	Tin cation	sn+
56	CH	Methylidyne	ch
57	CH^-	methylidyne anion	ch-
58	CH⁺	Methylidyne cation	ch+
59	SiH₂	silicon dihydride	sih2
60	SiH₂^-	silicon dihydride anion	sih2-
61	SiH₂⁺	silicon dihydride cation	sih2+
62	SiH₃^-	Silyl anion	sih3-
63	GeH₃	Germyl radical	geh3
64	CH₄⁺	Methane cation	ch4+
65	SiH₄⁺	Silane cation	sih4+
66	SnH₄	Stannane	snh4
67	N^-	Nitrogen atom anion	n-
68	P^-	Phosphorus atom anion	p-
69	P⁺	Phosphorus atom cation	p+
70	Sb	Antimony atom	sb
71	NH	Imidogen	nh
72	NH^-	Imidogen anion	nh-
73	NH⁺	imidogen cation	nh+
74	PH^-	phosphorus monohydride anion	ph-
75	PH⁺	phosphorus monohydride cation	ph+
76	AsH	Arsenic monohydride	ash
77	SbH	Antimony monohydride	sbh
78	ND₂	Amidogen-d2	nd2
79	NH₂^-	amino anion	nh2-
80	PH₂	Phosphino radical	ph2
81	PH₂^-	Phosphino anion	ph2-
82	PH₂⁺	Phosphino cation	ph2+
83	AsH₂	Arsenic dihydride	ash2
84	ND₃	Ammonia-d3	nd3
85	AsH₃⁺	Arsine cation	ash3+
86	SbH₃	Stibine	sbh3
87	AsH₄⁺	Arsonium	ash4+
88	O^-	Oxygen atom anion	o-
89	Cr	Chromium atom	cr
90	Te⁺	Tellurium atom cation	te+
91	DO	Hydroxyl-d	od
92	DS	Mercapto-d	ds
93	TeH	Telluryl radical	teh
94	D₂O	Deuterium oxide	d2o
95	D₂S	Hydrogen sulfide-d2	d2s
96	H₂Te	Hydrogen Telluride	h2te
97	Mn	Manganese atom	mn
98	I	Iodine atom	iodine
99	DF	Hydrofluoric acid-d	df
100	HF^-	hydrogen fluoride anion	hf-
101	HF⁺	hydrogen fluoride cation	hf+
102	DCl	Hydrochloric acid-d	dcl
103	HCl^-	hydrogen chloride anion	hcl-
104	HI	Hydrogen iodide	hi
105	HI⁺	Hydrogen iodide cation	hi+
106	H₂F⁺	dihydrogen fluoride cation	h2f+
107	H₂I⁺	Iodonium	h2i+
108	Ne^-	Neon atom anion	ne-
109	Ar^-	Argon atom anion	ar-
110	Ar⁺	Argon atom cation	ar+
111	Fe	Iron atom	fe
112	NeH⁺	neon hydrogen cation	neh+
113	Co	Cobalt atom	cobalt
114	Ni	Nickel atom	ni
115	Li₂^-	lithium diatomic anion	li2-
116	Li₂⁺	lithium diatomic cation	li2+
117	NaLi	lithium sodium	lina
118	NaLi^-	lithium sodium anion	lina-
119	NaLi⁺	lithium sodium cation	lina+
120	LiK	Lithium Potassium	lik
121	NaK	Sodium Potassium	nak
122	Cu₂	Copper diatomic	cu2
123	LiBe	Lithium Beryllium	libe
124	LiMg	Lithium magnesium	limg
125	NaBe	Sodium Beryllium	nabe
126	NaMg	Sodium Magnesium	namg
127	Be₂^-	Beryllium diatomic anion	be2-
128	Be₂⁺	Beryllium diatomic cation	be2+
129	Mg₂^-	magnesium diatomic anion	mg2-
130	Mg₂⁺	magnesium diatomic cation	mg2+
131	B₂^-	Boron diatomic anion	b2-
132	Al₂	Aluminum diatomic	al2
133	Al₂^-	aluminum diatomic anion	al2-
134	Al₂⁺	aluminum diatomic cation	al2+
135	BC^-	boron monocarbide anion	bc-
136	BC⁺	boron monocarbide cation	bc+
137	C₂^-	carbon diatomic anion	c2-
138	SiC^-	silicon monocarbide anion	sic-
139	SiC⁺	silicon monocarbide cation	sic+
140	Si₂	Silicon diatomic	si2
141	Si₂^-	silcon diatomic anion	si2-
142	Si₂⁺	silcon diatomic cation	si2+
143	GeC	Germanium monocarbide	gec
144	Ge₂	Germanium diatomic	ge2
145	C₂H⁺	Ethynyl cation	c2h+
146	ZnCH₂	Zinc methylene	znch2
147	CCH₂	vinylidene	vinylidene
148	Si₂H₂	disilyne	si2h2
149	CuCH₃	monomethyl copper	cuch3
150	ZnCH₃	Zinc monomethyl	znch3
151	CH₃CH	methylmethylene	ch3ch
152	CH₂SiH₂	silaethylene	ch2sih2
153	C₂H₅⁺	Ethyl cation	c2h5+
154	C₂H₆⁺	ethane cation	c2h6+
155	CH₃SiH₃	methyl silane	ch3sih3
156	GeH₃CH₃	methyl germane	geh3ch3
157	C₂H₇⁺	Ethane, protonated	c2h7+
158	LiN	Lithium Nitride	lin
159	LiN⁺	Lithium Nitride cation	lin+
160	BeN^-	Beryllium mononitride anion	ben-
161	BeN⁺	Beryllium mononitride cation	ben+
162	BN^-	boron nitride anion	bn-
163	AlN^-	aluminum mononitride anion	aln-
164	AlN⁺	aluminum mononitride cation	aln+
165	BN⁺	boron nitride cation	bn+
166	AlN	Aluminum nitride	aln
167	CN⁺	Cyano cation	cn+
168	CP	Carbon monophosphide	cp
169	CP^-	carbon monophosphide anion	cp-
170	CP⁺	carbon monophosphide cation	cp+
171	SiN	Silicon nitride	sin
172	SiN^-	silicon mononitride anion	sin-
173	SiN⁺	silicon mononitride cation	sin+
174	SiP^-	Silicon monophosphide anion	sip-
175	SiP⁺	Silicon monophosphide cation	sip+
176	TiN	Titanium mononitride	tin
177	PN	Phosphorus mononitride	pn
178	PN^-	phosphorus nitride anion	pn-
179	PN⁺	phosphorus nitride cation	pn+
180	P₂^-	phosphorus diatomic anion	p2-
181	P₂⁺	phosphorus diatomic cation	p2+
182	SbN	Antimony nitride	sbn
183	As₂	Arsenic diatomic	as2
184	HNB	hydrogen nitrogen boron	hnb
185	HNC	hydrogen isocyanide	hnc
186	HCN^-	Hydrogen cyanide anion	hcn-
187	HCP	Phosphaethyne	hcp
188	HCP⁺	Phosphaethyne cation	hcp+
189	NNH	Dinitrogen monohydride	nnh
190	HPO	Hydrogen phosphorus oxide	hpo
191	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
192	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
193	H₂CN⁺	hydrocyanonium cation	h2cn+
194	HCNH⁺	N-protonated HCN	hcnh+
195	H₂NN	Isodiazene	h2nn
196	P₂H₄	Diphosphine	p2h4
197	CH₃PH₂	Methyl phosphine	ch3ph2
198	CH₃NH₃⁺	protonated methylamine	ch3nh3+
199	LiO^-	lithium oxide anion	lio-
200	LiO⁺	lithium oxide cation	lio+
201	NaO^-	sodium oxide anion	nao-
202	NaO⁺	sodium oxide cation	nao+
203	CuO	Copper Monoxide	cuo
204	LiSe	Lithium monoselenide	lise
205	BeO^-	Beryllium monoxide anion	beo-
206	BeS	beryllium sulfide	bes
207	MgO	magnesium oxide	mgo
208	MgO^-	magnesium oxide anion	mgo-
209	MgO⁺	magnesium oxide cation	mgo+
210	MgS	magnesium sulfide	mgs
211	MgS^-	magnesium sulfide anion	mgs-
212	MgS⁺	magnesium sulfide cation	mgs+
213	ZnO	zinc monoxide	zno
214	ZnS	Zinc sulfide	zns
215	BeS^-	Beryllium monosulfide anion	bes-
216	BeS⁺	Beryllium monosulfide cation	bes+
217	BO^-	boron monoxide anion	bo-
218	AlO	Aluminum monoxide	alo
219	AlO^-	Aluminum monoxide anion	alo-
220	AlO⁺	aluminum monoxide cation	alo+
221	BS	boron sulfide	bs
222	BS^-	boron monosulfide anion	bs-
223	BS⁺	boron monosulfide cation	bs+
224	AlS	Aluminum sulfide	als
225	AlS^-	aluminum monosulfide anion	als-
226	AlS⁺	aluminum monosulfide cation	als+
227	GaS	Gallium monosulfide	gas
228	BO⁺	boron monoxide cation	bo+
229	CS	carbon monosulfide	cs
230	CS^-	carbon monosulfide anion	cs-
231	CS⁺	carbon monosulfide cation	cs+
232	SiO	Silicon monoxide	sio
233	SiO^-	silicon monoxide anion	sio-
234	SiO⁺	silicon monoxide cation	sio+
235	SiS	silicon monosulfide	sis
236	SiS^-	silicon monosulfide anion	sis-
237	SiS⁺	silicon monosulfide cation	sis+
238	CSe	Carbon monoselenide	cse
239	CSe^-	Carbon monoselenide anion	cse-
240	CSe⁺	Carbon monoselenide cation	cse+
241	GeSe	Germanium monoselenide	gese
242	NS⁺	nitrogen sulfide cation	ns+
243	PO^-	phosphorus monoxide anion	po-
244	PO⁺	phosphorus monoxide cation	po+
245	PS	phosphorus sulfide	ps
246	PS^-	phosphorus monosulfide anion	ps-
247	PS⁺	phosphorus monosulfide cation	ps+
248	AsO	Arsenic monoxide	aso
249	O₂^--	dioxygen dianion	o2--
250	SO^-	sulfur monoxide anion	so-
251	S₂^-	sulfur diatomic anion	s2-
252	S₂⁺	sulfur diatomic cation	s2+
253	SeO^-	selenium monoxide anion	seo-
254	SeO⁺	selenium monoxide cation	seo+
255	SeS	Selenium monosulfide	ses
256	SeS^-	selenium monosulfide anion	ses-
257	SeS⁺	selenium monosulfide cation	ses+
258	TeO	Tellurium monoxide	teo
259	Se₂	Selenium diatomic	se2
260	Se₂^-	selenium diatomic anion	se2-
261	Se₂⁺	selenium diatomic cation	se2+
262	Te₂	Tellurium diatomic	te2
263	NaOH	sodium hydroxide	naoh
264	MgOH	magnesium hydroxide	mgoh
265	CaOH	Calcium monohydroxide	caoh
266	HBS	hydrogen boron sulfide	hbs
267	HCO	Formyl radical	hco
268	HCO⁺	Formyl cation	hco+
269	HCS	Thioformyl radical	hcs
270	HCS^-	Thioformyl anion	hcs-
271	HCS⁺	Thioformyl cation	hcs+
272	HNO	Nitrosyl hydride	hno
273	HNO^-	Nitrosyl hydride anion	hno-
274	HNS	Sulfur imide	hns
275	HNS^-	Sulfur imide anion	hns-
276	HO₂^-	Hydroperoxy anion	ho2-
277	H₂CSe	Selenoformaldehyde	h2cse
278	H₂Se₂	hydrogen diselenide	h2se2
279	CH₃O	Methoxy radical	ch3o
280	CH₃S	thiomethoxy	ch3s
281	H₃O₂⁺	hydrogen peroxide, protonated	h3o2+
282	CH₃SeH	Methane selenol	ch3seh
283	CH₃OH₂⁺	Methanol, protonated	ch3oh2+
284	H₂ONH₃	Water Ammonia Dimer	h2onh3
285	LiCl^-	lithium chloride anion	licl-
286	LiCl⁺	lithium chloride cation	licl+
287	NaF^-	sodium fluoride anion	naf-
288	KF	Potassium Fluoride	kf
289	NaCl^-	sodium chloride anion	nacl-
290	NaCl⁺	sodium chloride cation	nacl+
291	KCl	Potassium Chloride	kcl
292	CuF	Copper monofluoride	cuf
293	LiBr^-	lithium bromide anion	libr-
294	LiBr⁺	lithium bromide cation	libr+
295	CuCl	Copper monochloride	cucl
296	NaBr	Sodium Bromide	nabr
297	NaBr^-	sodium bromide anion	nabr-
298	NaBr⁺	sodium bromide cation	nabr+
299	KBr	Potassium Bromide	kbr
300	KI	Potassium Iodide	ki
301	LiF^-	lithium fluoride anion	lif-
302	BeF	Beryllium monofluoride	bef
303	BeF⁺	Beryllium monofluoride cation	bef+
304	BeCl	beryllium monochloride	becl
305	MgF	Magnesium monofluoride	mgf
306	MgF^-	magnesium fluoride anion	mgf-
307	CaF	Calcium monofluoride	caf
308	MgCl	magnesium monochloride	mgcl
309	MgCl^-	magnesium monochloride anion	mgcl-
310	MgCl⁺	magnesium monochloride cation	mgcl+
311	CaCl	calcium monochloride	cacl
312	ZnF^-	Zinc monofluoride anion	znf-
313	ZnF⁺	Zinc monofluoride cation	znf+
314	ZnCl	Zinc monochloride	zncl
315	BeCl^-	beryllium monochloride anion	becl-
316	BeCl⁺	beryllium monochloride cation	becl+
317	BF^-	Boron monofluoride anion	bf-
318	BF⁺	Boron monofluoride cation	bf+
319	AlF	Aluminum monofluoride	alf
320	AlF^-	Aluminum monofluoride anion	alf-
321	AlF⁺	Aluminum monofluoride cation	alf+
322	BCl	boron monochloride	bcl
323	BCl^-	boron monochloride anion	bcl-
324	BCl⁺	boron monochloride cation	bcl+
325	AlCl^-	aluminum monochloride anion	alcl-
326	AlCl⁺	aluminum monochloride cation	alcl+
327	AlI	Aluminum monoiodide	ali
328	GaBr	Gallium monobromide	gabr
329	CF^-	carbon monofluoride anion	cf-
330	CF⁺	carbon monofluoride cation	cf+
331	CCl	carbon monochloride	ccl
332	CCl^-	carbon monochloride anion	ccl-
333	CCl⁺	carbon monochloride cation	ccl+
334	SiCl	Clorosilylidyne	sicl
335	SiCl^-	silicon monochloride anion	sicl-
336	SiCl⁺	silicon monochloride cation	sicl+
337	GeF	Germanium monofluoride	gef
338	GeCl	Germanium monochloride	gecl
339	NF	nitrogen fluoride	nf
340	NF^-	nitrogen monofluorine anion	nf-
341	NF⁺	nitrogen monofluoirde cation	nf+
342	NCl^-	nitrogen monochloride anion	ncl-
343	NCl⁺	nitrogen monochloride cation	ncl+
344	PF	phosphorus monofluoride	pf
345	PF^-	phosphorus monofluoride anion	pf-
346	PF⁺	phosphorus monofluoride cation	pf+
347	PCl	phosphorus chloride	pcl
348	PCl^-	phosphorus monochloride anion	pcl-
349	PCl⁺	phosphorus monochloride cation	pcl+
350	SbF	Antimony monofluoride	sbf
351	SbCl	Antimony monochloride	sbcl
352	FO^-	flourine oxide anion	fo-
353	FO⁺	fluorine monoxide cation	fo+
354	ClO	Monochlorine monoxide	clo
355	ClO^-	chlorine monoxide anion	clo-
356	ClO⁺	chlorine monoxide cation	clo+
357	SF^-	sulfur monofluoride anion	sf-
358	SF⁺	sulfur monofluoride cation	sf+
359	SCl^-	sulfur monochloride anion	scl-
360	SCl⁺	sulfur monochloride cation	scl+
361	BrO⁺	Bromine monoxide cation	bro+
362	SBr	Sulfur monobromide radical	sbr
363	SBr⁺	Sulfur monobromide cation	sbr+
364	SeBr	Selenium monobromide	sebr
365	ClF^-	clorine monofluoride anion	clf-
366	BrF^-	bromine fluoride anion	brf-
367	BrF⁺	bromine fluoride cation	brf+
368	BrCl^-	bromine chloride anion	brcl-
369	BrCl⁺	bromine chloride cation	brcl+
370	IF	Iodine monofluoride	if
371	ICl	Iodine monochloride	icl
372	IBr	Iodine monobromide	ibr
373	I₂	Iodine diatomic	i2
374	HSiF	fluorosilylene	hsif
375	HSiCl	Chlorosilylene	hsicl
376	HSiBr	monobromosilylene	hsibr
377	CHBr	bromomethylene	chbr
378	HOF	Hypofluorous acid	hfo
379	DOCl	Hypochlorous acid-d	docl
380	HOI	Hypoiodous acid	hoi
381	FHF	Hydrogen difluoride	fhf
382	FHF^-	Hydrogen difluoride anion	fhf-
383	NH₂F	monofluoroamine	nh2f
384	H₂F₂	Hydrogen fluoride dimer	h2f2
385	CH₃Cl⁺	Methyl chloride cation	ch3cl+
386	SiH₃F	monofluorosilane	sih3f
387	GeH₃F	monofluorogermane	geh3f
388	GeH₃Cl	monochlorogermane	geh3cl
389	CH₃I	methyl iodide	ch3i
390	SiH₃I	Silyl Iodide	sih3i
391	Ne₂	Neon diatomic	ne2
392	C₃⁺	carbon trimer cation	c3+
393	SiC₂	Silicon dicarbide	sic2
394	C₃H₃	Propargyl radical	propargyl
395	C₃H₃^-	Propargyl anion	c3h3-
396	C₃H₃⁺	cyclopropenyl cation	cpr+
397	C₃H₃⁺	Propargyl cation	c3h3+
398	CH₂CCH₂	allene	allene
399	C₃H₅⁺	Allyl cation	allyl+
400	Zn(CH₃)₂	dimethyl zinc	dmz
401	SiH₂(CH₃)₂	dimethylsilane	dms
402	CuCN	Copper cyanide	cucn
403	AlCN	Aluminum monocyanide	alcn
404	AlNC	Aluminum isocyanide	alnc
405	CNN	Diazocarbene	cnn
406	N₃^-	azide anion	n3-
407	HCNN	diazomethyl radical	hcnn
408	HN₃	hydrogen azide	hn3
409	CH₂N₂	diazirine	ch2n2
410	CH₂NN	diazomethane	ch2nn
411	NH₂NN⁺	hydrazoic acid, protonated	nh2nn+
412	CH₃CN⁺	Acetonitrile cation	ch3cn+
413	CH₃NC	methyl isocyanide	ch3nc
414	NHCHNH₂	aminomethanimine	cn2h4
415	C₂H₅N	Aziridine	c2h5n
416	CH₂CHNH₂	aminoethene	aminoethene
417	CH₂NCH₃	N-methylmethanimine	nmm
418	NH₂BHNH₂	diaminoborane	nh2bhnh2
419	CH₃NHCH₃	Dimethylamine	ch3nhch3
420	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
421	Li₂O⁺	dilithium oxide cation	li2o+
422	LiO₂	Lithium dioxide	lio2
423	CNO^-	fulminate	cno-
424	NCO^-	cyanate	nco-
425	SCN	thiocyanato radical	scn
426	SCN^-	thiocyanide anion	scn-
427	BO₂	Boron dioxide	bo2
428	BO₂^-	Boron dioxide anion	bo2-
429	BO₂⁺	Boron dioxide cation	bo2+
430	N₂O⁺	Nitrous oxide cation	n2o+
431	CO₂^-	Carbon dioxide anion	co2-
432	OCS⁺	Carbonyl sulfide cation	cos+
433	SiO₂	silicon dioxide	sio2
434	CS₂⁺	Carbon disulfide cation	cs2+
435	GeO₂	Germanium dioxide	geo2
436	SCTe	Carbon sulfide Telluride	scte
437	NO₂^-	Nitrogen dioxide anion	no2-
438	PO₂	Phosphorus dioxide	po2
439	PO₂^-	Phosphorus dioxide anion	po2-
440	PO₂⁺	Phosphorus dioxide cation	po2+
441	O₃^-	Ozone anion	o3-
442	O₃⁺	Ozone cation	o3+
443	SO₂^-	Sulfur dioxide anion	so2-
444	SO₂⁺	Sulfur dioxide cation	so2+
445	SSO	Disulfur monoxide	sso
446	S₃^-	Sulfur trimer anion	s3-
447	TeO₂	Tellurium Dioxide	teo2
448	CS₂H⁺	Carbon disulfide, protonated	cs2h+
449	HNCO	Isocyanic acid	hnco
450	HOCN	cyanic acid	hocn
451	HCO₂^-	formate anion	hco2-
452	HNNO	nitrosoazane	hnno
453	HOCO⁺	Hydrocarboxyl cation	hoco+
454	HNO₂	Nitrous acid	hno2
455	HNO₂⁺	nitrous acid cation	hno2+
456	CH₂CO⁺	Ketene cation	ch2co+
457	HCCOH	ethynol	hccoh
458	Mg(OH)₂	Magnesium dihydroxide	h2mgo2
459	CH₂O₂	Dioxirane	diox
460	CH₂CHO	Vinyloxy radical	ch2cho
461	CH₃CO	Acetyl radical	ch3co
462	CH₃CO^-	Acetyl anion	ch3co-
463	CH₃CO⁺	acetyl cation	ch3co+
464	CH₂OOH	CH2OOH radical	ch2ooh
465	CH₃OO	methylperoxy radical	ch3oo
466	CH₃OO^-	methylperoxy anion	ch3oo-
467	CH₃OO⁺	methylperoxy cation	ch3oo+
468	CH₂CHOH	ethenol	ch2choh
469	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
470	CH₃OOH	Methyl peroxide	ch3ooh
471	H₂OH₂CO	water formaldehyde dimer	h2oh2co
472	CH₂CH₂OH	2-hydroxy ethyl radical	ch2ch2oh
473	CH₃CH₂O	Ethoxy radical	ethoxy
474	CH₃OCH₂	methoxymethyl radical	ch3och2
475	CH₃CH₂OH	Ethanol	etoh
476	CH₃OCH₃	Dimethyl ether	meome
477	CH₃SCH₃	Dimethyl sulfide	mesme
478	CH₃OHH₂O	methanol water dimer	ch3ohh2o
479	H₂OCH₃OH	water methanol dimer	h2och3oh
480	ZnF₂	Zinc difluoride	znf2
481	FCN	Cyanogen fluoride	fcn
482	ClCN	chlorocyanogen	clcn
483	FBO	Boron monofluoride monoxide	fbo
484	MgCl₂	Magnesium dichloride	mgcl2
485	ZnCl₂	Zinc dichloride	zncl2
486	BeBr₂	Beryllium bromide	bebr2
487	CaF₂	Calcium difluoride	caf2
488	FNO	Nitrosyl fluoride	fno
489	ClNO	Nitrosyl chloride	clno
490	BrNO	Nitrosyl bromide	brno
491	CF₂^-	Difluoromethylene anion	cf2-
492	CF₂⁺	Difluoromethylene cation	cf2+
493	SiF₂	Silicon difluoride	sif2
494	CCl₂	dichloromethylene	ccl2
495	CCl₂^-	dichloromethylene anion	ccl2-
496	CCl₂⁺	dichloromethylene cation	ccl2+
497	SiCl₂	Dichlorosilylene	sicl2
498	GeCl₂	Germanium dichloride	gecl2
499	FOO	Dioxygen monofluoride radical	foo
500	FOO⁺	Fluorine dioxide cation	foo+
501	ClOO	chloroperoxy radical	cloo
502	ClOO⁺	chloroperoxy cation	cloo+
503	OClO	Chlorine dioxide	oclo
504	OClO⁺	Chlorine dioxide cation	oclo+
505	ClS₂	Sulfur chloride	cls2
506	OBrO	Bromine dioxide radical	obro
507	NF₂	Difluoroamino radical	nf2
508	NF₂⁺	Difluoroamino cation	nf2+
509	PF₂⁺	Phosphorus difluoride cation	pf2+
510	F₂O	Difluorine monoxide	f2o
511	SF₂⁺	sulfur difluoride cation	sf2+
512	Cl₂O	Dichlorine monoxide	cl2o
513	SeF₂	Selenium difluoride	sef2
514	BrOCl	Bromine hypochlorite	brocl
515	SeCl₂	Selenium Dichloride	secl2
516	SBr₂	Sulfur dibromide	sbr2
517	SeBr₂	Selenium dibromide	sebr2
518	BrOBr	Bromine oxide	brobr
519	Br₃^-	tribromide anion	br3-
520	I₃^-	triiodide	i3-
521	HCCF	Fluoroacetylene	hccf
522	HCCF⁺	fluoroacetylene cation	hccf+
523	HFCO	formyl fluoride	hfco
524	COHCl	Formyl chloride	cohcl
525	COHBr	Formyl bromide	cohbr
526	BHF₂	Difluoroborane	bhf2
527	BHCl₂	Borane, dichloro-	bhcl2
528	CHF₂	difluoromethyl radical	chf2
529	HOClO	Chlorous acid	hoclo
530	CH₂F₂	Methane, difluoro-	ch2f2
531	CH₂FCl	fluorochloromethane	ch2fcl
532	CH₂ClI	chloroiodomethane	ch2cli
533	CH₂BrI	bromoiodomethane	ch2bri
534	CH₂CHF	Ethene, fluoro-	ch2chf
535	CH₂CHF⁺	fluoroethene cation	ch2chf+
536	C₂H₃Cl	Ethene, chloro-	ch2chcl
537	C₂H₃Br	vinyl bromide	c2h3br
538	CH₃OCl	methyl hypochlorite	ch3ocl
539	C₂H₅F	fluoroethane	c2h5f
540	CH₃CH₂Cl	Ethyl chloride	c2h5cl
541	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
542	C₂H₅Br	Ethyl bromide	etbr
543	C₄⁺	Carbon tetramer cation	c4+
544	C₂H₃CCH	1-Buten-3-yne	c2h3cch
545	H₂CCCCH₂	Butatriene	h2cccch2
546	C₄H₆	1-Methylcyclopropene	c3100047
547	C₄H₆	Cyclobutene	c822355
548	C₄H₆	Methylenecyclopropane	c6142730
549	CH₂CCHCH₃	1,2-Butadiene	butad12
550	CH₃CCCH₃	2-Butyne	c503173
551	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
552	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
553	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
554	B(CH₃)₃	trimethylborane	bme3
555	Al(CH₃)₃	trimethyl aluminum	tma
556	C(CH₃)₃	Tert-butyl radical	tbutyl
557	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
558	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
559	CH₃CH(CH₃)CH₃	Isobutane	isobutane
560	SiH(CH₃)₃	trimethylsilane	trimsi
561	C₂N₂⁺	Cyanogen cation	c2n2+
562	P₄	Phosphorus tetramer	p4
563	HCCCN	Cyanoacetylene	hcccn
564	C₃H₃N	acrylonitrile	ch2chcn
565	C₂H₅CN	ethyl cyanide	c2h5cn
566	CH₅N₃	Guanidine	guanidine
567	CH₆N₃⁺	guanidinium	ch6n3+
568	C₃H₇N	Cyclopropylamine	cpram
569	C₃H₇N	Azetidine	azet
570	C₂H₈N₂	Ethylenediamine	ethdiam
571	CH₃NHNHCH₃	dimethyl hydrazine	dmh
572	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
573	N(CH₃)₃	Trimethylamine	trimeam
574	As(CH₃)₃	trimethyl arsine	tmas
575	Li₂O₂	dilithium dioxide	li2o2
576	Na₂O₂	disodium dioxide	na2o2
577	K₂O₂	dipotassium dioxide	k2o2
578	B₂O₂	Diboron dioxide	b2o2
579	CO₃	Carbon trioxide	co3
580	CO₃^--	carbonate	co3--
581	NO₃	Nitrogen trioxide	no3
582	SO₃^-	Sulfur trioxide anion	so3-
583	SO₃^--	Sulfate dianion	so3--
584	SO₃⁺	Sulfur trioxide cation	so3+
585	TeO₃	Tellurium trioxide	teo3
586	HCO₃^-	bicarbonate anion	hco3-
587	HNO₃	Nitric acid	hno3
588	HSO₃	Hydroxysulfonyl radical	hso3
589	C₂H₂CO	cyclopropenone	c2h2co
590	HCCCHO	2-propynal	hcccho
591	C₂H₂O₂	Ethanedial	c2h2o2
592	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
593	H₂CO₃	Carbonic acid	h2co3
594	H₂CS₃	thiocarbonic acid	h2cs3
595	H₂NO₃⁺	Nitric Acid, Protonated	h2no3+
596	C₂H₃NO	Nitrosoethylene	c2h3no
597	CH₃COO^-	acetate anion	ch3coo-
598	CH₃ONO	Methyl nitrite	ch3ono
599	H₃BO₃	Boric acid	h3bo3
600	H₃CO₃⁺	carbonic acid, protonated	h3co3+
601	C₃H₄O	2-Propyn-1-ol	c107197
602	C₃H₄O	allenol	c9000071
603	C₃H₄O	Cyclopropanone	cpone
604	C₃H₄O	Methylketene	c6004440
605	CH₂CHCHO	Acrolein	c3h4o
606	NH₂CONH₂⁺	Urea cation	urea+
607	NH₂CSNH₂	Thiourea	thiourea
608	C₂H₄O₂	1,3-dioxetane	c2h4o2
609	CH₃COOH	Acetic acid	ch3cooh
610	CH₃OCHO	methyl formate	ch3ocho
611	CHOCH₂OH	hydroxy acetaldehyde	haa
612	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
613	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
614	HCOOHH₂O	Formic acid water dimer	hcoohh2o
615	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
616	CH₃CONH₂	Acetamide	acetamide
617	C₂H₅OO	ethylperoxy radical	c2h5oo
618	C₃H₆O	Propylene oxide	prox
619	CH₃COCH₃	Acetone	acetone
620	C₃H₆S	Thietane	thietane
621	C₃H₆S	Thiirane, methyl-	methiirane
622	C₂H₆O₂	1,2-Ethanediol	ethdiol
623	CH₃OOCH₃	dimethylperoxide	dmp
624	CH₃SOCH₃	Dimethyl sulfoxide	dmso
625	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
626	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
627	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
628	C₃H₇OH	1-Propanol	proh
629	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
630	C₃H₇SH	1-Propanethiol	prsh
631	CH₃CHSHCH₃	2-Propanethiol	isoprsh
632	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
633	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
634	Na₂F₂	Sodium Fluoride Dimer	na2f2
635	Na₂Cl₂	Disodium dichloride	na2cl2
636	C₂F₂	difluoroacetylene	c2f2
637	C₂Cl₂	dichloroacetylene	c2cl2
638	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
639	ClNO₂	Nitryl chloride	clno2
640	BrONO	Bromine nitrite	brono
641	N₂F₂	(Z)-Difluorodiazene	n2f2_z
642	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
643	CF₂O	Carbonic difluoride	f2co
644	COFCl	Carbonic chloride fluoride	cofcl
645	CCl₂O	Phosgene	cl2co
646	COBr₂	Carbonic dibromide	cobr2
647	BF₃^-	Borane, trifluoro- anion	bf3-
648	BClF₂	Chlorodifluoroborane	bclf2
649	AlF₂Cl	Aluminum chloride difluoride	alclf2
650	AlFCl₂	Aluminum dichloride fluoride	alcl2f
651	AlCl₃	Aluminum trichloride	alcl3
652	AlBr₃	Aluminum Bromide	albr3
653	ClO₃	Chlorine trioxide	clo3
654	ClO₃^-	chlorate anion	clo3-
655	BrO₃^-	Bromate anion	bro3-
656	CF₃	Trifluoromethyl radical	cf3
657	CCl₃	Trichloromethyl radical	ccl3
658	CCl₃^-	Trichloromethyl anion	ccl3-
659	CCl₃⁺	Trichloromethyl cation	ccl3+
660	SiCl₃	trichlorosilyl radical	sicl3
661	SiCl₃⁺	trichlorosilyl cation	sicl3+
662	FOOF	Perfluoroperoxide	foof
663	FSSF	Difluorodisulfane	fssf
664	S₂F₂	Thio-thionyl fluoride	s2f2
665	SOCl₂	thionyl chloride	socl2
666	SeOCl₂	selenium oxychloride	seocl2
667	NF₃	Nitrogen trifluoride	nf3
668	NF₃^-	Nitrogen trifluoride anion	nf3-
669	NF₃⁺	Nitrogen trifluoride cation	nf3+
670	PF₃	Phosphorus trifluoride	pf3
671	AsF₃	Arsenic trifluoride	asf3
672	PCl₃	Phosphorus trichloride	pcl3
673	SbF₃	Antimony Trifluoride	sbf3
674	SbCl₃	Antimony Trichloride	sbcl3
675	AsBr₃	Arsenic tribromide	asbr3
676	PI₃	Phosphorus triiodide	pi3
677	ClSSCl	Disulfur dichloride	s2cl2
678	BrF₃	Bromine trifluoride	brf3
679	IF₃	iodone trifluoride	if3
680	CHF₃	Methane, trifluoro-	chf3
681	CHF₂Cl	difluorochloromethane	chf2cl
682	CHFCl₂	fluorodichloromethane	chfcl2
683	CHCl₃	Chloroform	chcl3
684	SiHCl₃	Trichlorosilane	sihcl3
685	CHBrCl₂	Methane, bromodichloro-	chbrcl2
686	CHF₂I	difluoroiodomethane	chf2i
687	CHFClI	fluorochloroiodomethane	chfcli
688	CHCl₂I	dichloroiodomethane	chcl2i
689	CHClBr₂	Methane, dibromochloro-	chclbr2
690	CHBr₃	bromoform	chbr3
691	CHI₃	Iodoform	chi3
692	C₂H₂F₂	Ethene, 1,2-difluoro-, (E)-	c2h2f2e
693	C₂H₂F₂	Ethene, 1,2-difluoro-, (Z)-	c2h2f2z
694	CH₂CF₂	Ethene, 1,1-difluoro-	ch2cf2
695	CH₂CCl₂	Ethene, 1,1-dichloro-	ch2ccl2
696	CHClCHCl	Ethene, 1,2-dichloro-, (E)-	chclchcle
697	CHClCHCl	Ethene, 1,2-dichloro-, (Z)-	chclchclz
698	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
699	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
700	CH₃COF	Acetyl fluoride	ch3cof
701	CH₂ClCHO	chloroacetaldehyde	ch2clcho
702	CH₃COCl	Acetyl Chloride	ch3cocl
703	CH₃CHF₂	Ethane, 1,1-difluoro-	ch3chf2
704	CH₃CHFCl	Ethane, 1-chloro-1-fluoro-	ch3chfcl
705	CH₃CHCl₂	Ethane, 1,1-dichloro-	ch3chcl2
706	CH₂BrCH₂Br	Ethane, 1,2-dibromo-	ch2brch2br
707	CH₂CFCH₃	2-fluoropropene	2fpro
708	C₃H₅Cl	1-Propene, 3-chloro-	prop1cl3
709	C₃H₅Cl	1-chloro-1-propene(E)	prop1cl1e
710	C₃H₅Cl	1-chloro-1-propene(Z)	prop1cl1z
711	CH₂ClCH₂CH₃	Propane, 1-chloro-	prcl1
712	CH₃CH₂CH₂Br	n-propyl bromide	prbr
713	CH₃CHBrCH₃	i-propyl bromide	iprbr
714	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
715	C₅H₅^-	cylopentadienyl anion	c5h5-
716	C₅H₆	1,3-Cyclopentadiene	c542927
717	C₅H₆	1-Buten-3-yne, 2-methyl-	c78808
718	C₅H₆	3-Penten-1-yne, (E)-	c2004695
719	C₅H₆	3-Penten-1-yne, (Z)-	c1574409
720	C₅H₆	Bicyclo[2.1.0]pent-2-ene	c5164352
721	C₅H₆	Cyclopropylacetylene	c6746947
722	C₅H₇	1,3-pentadienyl radical	pdyl
723	C₅H₇	cyclopentenyl radical	cpyl
724	C₅H₈	1,2-Butadiene, 3-methyl-	c598254
725	C₅H₈	1,2-Pentadiene	c591957
726	C₅H₈	1,3-Butadiene, 2-methyl-	c78795
727	C₅H₈	1,3-Pentadiene, (E)-	c2004708
728	C₅H₈	1,3-Pentadiene, (Z)-	c1574410
729	C₅H₈	1,4-Pentadiene	c591935
730	C₅H₈	1-pentyne	a1pentyne
731	C₅H₈	2,3-Pentadiene	c591968
732	C₅H₈	Cyclobutane, methylene-	c1120565
733	C₅H₈	Cyclopentene	c142290
734	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
735	C₅H₁₀	1-Butene, 2-methyl-	c563462
736	C₅H₁₀	2-Butene, 2-methyl-	c513359
737	C₅H₁₀	2-Pentene, (E)-	c646048
738	C₅H₁₀	2-Pentene, (Z)-	c627203
739	C₅H₁₀	Cyclopentane	c287923
740	C₅H₁₀	Cyclopropane, 1,1-dimethyl-	c1630940
741	CH₂CHCH₂CH₂CH₃	1-pentene	pentene
742	C₅H₁₁	2-Methylbut-2-yl radical	c4348350
743	C₅H₁₂	Butane, 2-methyl-	buta2
744	C₅H₁₂	Pentane	pentane
745	C₅H₁₂	Propane, 2,2-dimethyl-	neopentane
746	Si(CH₃)₄	tetramethylsilane	tms
747	N₂O₃	Dinitrogen trioxide	n2o3
748	C₃H₂N₂	Malononitrile	c3h2n2
749	C₂H₃N₃	1H-1,2,4-Triazole	c288880
750	C₃H₄N₂	1H-Pyrazole	1hpyraz
751	C₄H₅N	(E)-2-Butenenitrile	c627269
752	C₄H₅N	(Z)-2-Butenenitrile	c1190767
753	C₄H₅N	2H-pyrrole	pyrrole2
754	C₄H₅N	3H-pyrrole	pyrrole3
755	C₄H₅N	Cyclopropanecarbonitrile	c5500210
756	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
757	C₃H₆N₂	3-Aminopropionitrile	c151188
758	C₅H₈	Bicyclo[2.1.0]pentane	c185944
759	C₅H₈	Spiropentane	c157404
760	C₄H₉N	Cyclobutylamine	cbam
761	C₄H₉N	Pyrrolidine	pyrrolidine
762	C₃H₁₀N₂	1,2-Diaminopropane	diampr12
763	C(CH₃)₃NH₂	2-Propanamine, 2-methyl-	c75649
764	C(NH₂)H₂C(CH₃)HCH₃	1-Propanamine, 2-methyl-	c78819
765	C(NH₂)H₂CH₂CH₂CH₃	1-Butanamine	butam1
766	CH₃C(NH₂)HCH₂CH₃	2-Butanamine	butam2
767	C₃O₂⁺	Carbon suboxide cation	c3o2+
768	B₂O₃	diboron trioxide	b2o3
769	CaCO₃	Calcium Carbonate	caco3
770	PO₄^---	phosphate	po4---
771	SO₄^--	sulfate	so4--
772	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
773	CHOCOOH	oxo acetic acid	oaa
774	H₂SO₄	Sulfuric acid	h2so4
775	C₃H₃NO	Isoxazole	isox
776	CH₃C(O)OO	acetyl peroxy radical	ch3coo2
777	CH₃NO₃	Methyl nitrate	ch3no3
778	H₃PO₄	Phosphoric Acid	h3po4
779	C₄H₄O	Furan	furan
780	C₄H₄O⁺	Furan cation	furan+
781	C₄H₄S	Thiophene	furans
782	C₃H₄O₂	β–Propiolactone	beta
783	C₃H₄O₂	2-Propenoic acid	propenoic2
784	C₃H₄O₂	propanedial	propanedial
785	C₃H₄O₂	propenalol	propenalol
786	C₂H₄O₃	trioxolane124	triox
787	HOCH₂COOH	Hydroxyacetic acid	hac
788	CH₂CHCONH₂	Acrylamide	c79061
789	CH₅N₃S	Hydrazinecarbothioamide	c79196
790	H₂NCH₂COOH	Glycine	glycine
791	CH₃SO₂NH₂	methanesulfonamide	ch3so2nh2
792	C₄H₆O	cis-2-butenal	butenal2c
793	C₄H₆O	Cyclobutanone	cbutone
794	C₄H₆O	Furan, 2,3-dihydro-	furan23h
795	C₄H₆O	Furan, 2,5-dihydro-	furan25h
796	CHOCHCHCH₃	2-Butenal	butenal2
797	C₄H₆S	Thiophene, 2,3-dihydro-	thiop23h
798	C₄H₆S	Thiophene, 2,5-dihydro-	thiop25h
799	C₂H₆N₂O	Urea, methyl-	c598505
800	C₃H₆O₂	1,3-Dioxolane	dioxolane
801	CH₃COOCH₃	methyl acetate	aame
802	CH₃SSSCH₃	dimethyl trisulfide	c2h6s3
803	C₃H₇NO	dimethylformamide	dmf
804	C₃H₇NO	Propanamide	propanam
805	C₂H₃OC₂H₅	Ethene, ethoxy-	c109922
806	C₄H₈O	Cyclobutanol	c2919235
807	C₄H₈O	Furan, tetrahydro-	thf
808	CH₂C(CH₃)OCH₃	1-Propene, 2-methoxy-	pre1meo2
809	CH₃COCH₂CH₃	2-Butanone	buta2one
810	CHOCH(CH₃)CH₃	Propanal, 2-methyl-	c78842
811	CHOCH₂CH₂CH₃	Butanal	butanal
812	C₃H₈O₂	1,3-Propanediol	c504632
813	C₃H₈O₂	Hydroperoxide, 1-methylethyl	c3031752
814	C₃H₈O₂	Methane, dimethoxy-	c109875
815	C₃H₈O₂	Propylene glycol	c57556
816	C₃H₈S₂	1,3-Propanedithiol	c109808
817	C₄H₁₀O	1-Propanol, 2-methyl-	c78831
818	C₄H₁₀O	2-Butanol, (.+/-.)-	butanol2
819	C₄H₁₀O	Ethanol, 1,1-dimethyl-	tbuoh
820	C₄H₁₀O	Ethoxy ethane	etoet
821	C₄H₁₀O	Propane, 2-methoxy-	c598538
822	C₄H₁₀O⁺	1-Butanol cation	butanol1+
823	C₂H₅SC₂H₅	Diethyl sulfide	etset
824	CH₂(SH)CH(CH₃)CH₃	1-Propanethiol, 2-methyl-	c513440
825	CH₃C(SCH₃)HCH₃	Propane, 2-(methylthio)-	mesipr
826	CH₃CH(SH)CH₂CH₃	2-Butanethiol	butansl2
827	FNO₃	Fluorine nitrate	fno3
828	ClONO₂	Chlorine nitrate	clono2
829	TiCl₄	Titanium tetrachloride	ticl4
830	ClO₄^-	perchlorate anion	clo4-
831	BF₄^-	tetrafluoroboron anion	bf4-
832	ClFO₃	Perchloryl fluoride	clfo3
833	SO₂F₂	Sulfuryl fluoride	so2f2
834	SO₂Cl₂	Sulfuryl chloride	so2cl2
835	F₃NO	Nitrogen trifluoride oxide	f3no
836	F₃PO	Phosphoryl fluoride	pf3o
837	Cl₃PO	Phosphoryl chloride	pcl3o
838	CF₄	Carbon tetrafluoride	cf4
839	CF₃Cl	Methane, chlorotrifluoro-	cf3cl
840	SiF₄	Silicon tetrafluoride	sif4
841	CF₂Cl₂	difluorodichloromethane	cf2cl2
842	CFCl₃	Trichloromonofluoromethane	cfcl3
843	GeF₄	Germanium tetrafluoride	gef4
844	CCl₄	Carbon tetrachloride	ccl4
845	CCl₄⁺	Carbon tetrachloride cation	ccl4+
846	CBrClF₂	Methane, bromochlorodifluoro-	cbrclf2
847	SiCl₄	Silane, tetrachloro-	sicl4
848	CF₃I	trifluoroiodomethane	cf3i
849	CBrCl₃	Methane, bromotrichloro-	cbrcl3
850	CBr₂F₂	Methane, dibromodifluoro-	cbr2f2
851	GeCl₄	Germanium Tetrachloride	gecl4
852	CCl₃I	trichloroiodomethane	ccl3i
853	CFClBrI	fluorochlorobromoiodomethane	cfclbri
854	CF₂I₂	difluorodiiodomethane	cf2i2
855	CCl₂I₂	dichlorodiiodomethane	ccl2i2
856	SiBr₄	Silicon tetrabromide	sibr4
857	CBr₃I	tribromoiododmethane	cbr3i
858	GeBr₄	Germanium tetrabromide	gebr4
859	SiI₄	silicon tetraiodide	sii4
860	SCl₄	Sulfur tetrachloride	scl4
861	C₂HF₃	Trifluoroethylene	c2hf3
862	C₂HF₃⁺	Trifluoroethylene cation	c2hf3+
863	CHClCCl₂	Trichloroethylene	chclccl2
864	CHBrCF₂	1-Bromo-2,2-difluoroethylene	chbrcf2
865	HClO₄	perchloric acid	hclo4
866	HSO₃F	Fluorosulfonic acid	hso3f
867	CHClCCHCl	1,3-dichloroallene	chclcchcl
868	CH₃CF₃	Ethane, 1,1,1-trifluoro-	ch3cf3
869	CH₃CF₂Cl	1-Chloro-1,1-Difluoroethane	ch3cf2cl
870	CH₃CFCl₂	1,1-Dichloro-1-fluoroethane	ch3cfcl2
871	CH₂ClCHCl₂	1,1,2-trichloroethane	ch2clchcl2
872	CH₃CCl₃	Ethane, 1,1,1-trichloro-	ch3ccl3
873	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
874	CH₂CClCHCH₂	1,3-Butadiene, 2-chloro-	c4h5cl
875	C₃H₅ClO	Oxirane, (chloromethyl)-	c106898
876	CH₂FCH₂CH₂F	1,3-difluoropropane	ch2fch2ch2f
877	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
878	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
879	CH₂ClCHClCH₃	Propane, 1,2-dichloro-	prdicl12
880	CH₃CCl₂CH₃	Propane, 2,2-dichloro-	prdicl22
881	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
882	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
883	CH₂CClCH₂CH₃	1-Butene, 2-chloro-	bute1cl2
884	CH₂CHCH₂CH₂Cl	1-Butene, 4-chloro-	bute1cl4
885	CH₂CHCHClCH₃	1-Butene, 3-chloro-	bute1cl3
886	CH₃CClCHCH₃	2-Butene, 2-chloro-, (E)-	bute2cl2e
887	CH₃CClCHCH₃	2-Butene, 2-chloro-, (Z)-	bute2cl2z
888	CHClCHCH₂CH₃	(E)-1-Chloro-1-butene	bute1cl1
889	CHClCHCH₂CH₃	(Z)-1-Chloro-1-butene	bute1cl1z
890	C₄H₉F	1-fluorobutane	butaf1
891	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
892	CH₂ClCH₂CH₂CH₃	Butane, 1-chloro-	butacl1
893	CH₃CCl(CH₃)CH₃	Propane, 2-chloro-2-methyl-	procl2me2
894	CH₃CHClCH₂CH₃	Butane, 2-chloro-	butacl2
895	C₆H₄	(E)-Hexa-1,5-diyne-3-ene	c6h4e
896	C₆H₄	(Z)-Hexa-1,5-diyne-3-ene	c6h4z
897	C₆H₄	Benzyne	benzyne
898	C₆H₅	phenyl	phenyl
899	C₆H₆	2,4-Hexadiyne	hexadiyne
900	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
901	C₆H₆	Benzene	benzene
902	C₆H₆⁺	Benzene cation	c6h6+
903	C₆H₈	(E)-hexa-1,3,5-triene	c821078
904	C₆H₈	(Z)-hexa-1,3,5-triene	hexatri135
905	C₆H₈	(Z)-hexa-2,3,4-triene	hetr234c
906	C₆H₈	1,3-Cyclohexadiene	cyhexadiene13
907	C₆H₈	1,4-Cyclohexadiene	cyhexadiene14
908	C₆H₈	3-Methylenecyclopentene	c930267
909	C₆H₈	Bicyclo[2.1.1]hex-2-ene	c822413
910	C₆H₈	Bicyclo[2.2.0]hex-1(4)-ene	c30830207
911	C₆H₈	Bicyclo[3.1.0]hex-2-ene	c694019
912	C₆H₁₀	1,3-Hexadiene, (E)-	hexdi13e
913	C₆H₁₀	1,3-Hexadiene, (Z)-	hexdi13z
914	C₆H₁₀	1,4-Hexadiene, (E)-	hexdi14t
915	C₆H₁₀	1,4-Hexadiene, (Z)-	hexdi14z
916	C₆H₁₀	1-Butyne, 3,3-dimethyl-	c917920
917	C₆H₁₀	1-Hexyne	hexyne1
918	C₆H₁₀	2,4-Hexadiene, (E,E)-	hexdi24ee
919	C₆H₁₀	2,4-Hexadiene, (E,Z)-	hexdi24ez
920	C₆H₁₀	2,4-Hexadiene, (Z,Z)-	hexdi24zz
921	C₆H₁₀	2-Hexyne	c764352
922	C₆H₁₀	cyclohexene	cyclohexene
923	C₆H₁₀	Cyclopentene, 1-methyl-	c693890
924	C₆H₁₀	Cyclopentene, 3-methyl-	c1120623
925	C₆H₁₀	Cyclopentene, 4-methyl-	c1759815
926	C₄H₆(CH₃)₂	1,1-dimethylcyclobutane	dmcb11
927	C₆H₁₂	(1R,2R)-1,2-dimethylcyclobutane	dmcb12t
928	C₆H₁₂	(1r,3r)-1,3-dimethylcyclobutane	dmcb13t
929	C₆H₁₂	(E)-2-Hexene	e2hexene
930	C₆H₁₂	(E)-3-methylpent-2-ene	c616126
931	C₆H₁₂	(Z)-3-methylpent-2-ene	c922623
932	C₆H₁₂	(Z)-hex-2-ene	z2hexene
933	C₆H₁₂	2,3-dimethyl-but-2-ene	tmeet
934	C₆H₁₂	3-methylenepentane	c760214
935	C₆H₁₂	cis-1,2-dimethylcyclobutane	dmcb12c
936	C₆H₁₂	cis-1,3-dimethylcyclobutane	dmcb13c
937	C₆H₁₂	Cyclohexane	cyclohexane
938	C₆H₁₂	Cyclopentane, methyl-	c96377
939	C₆H₁₂	Ethylcyclobutane	c4806615
940	C₆H₁₄	Butane, 2,2-dimethyl-	buta22
941	C₆H₁₄	Butane, 2,3-dimethyl-	buta23
942	C₆H₁₄	Hexane	hexane
943	C₆H₁₄	Pentane, 2-methyl-	penta2
944	C₆H₁₄	Pentane, 3-methyl-	penta3
945	C₄N₂	2-Butynedinitrile	c4n2
946	C₂H₂N₄	sym-tetrazine	ttz
947	C₃H₃N₃	1,3,5-Triazine	triazine135
948	CH₃N₅	5-Aminotetrazole	c4418615
949	C₄H₄N₂	1,3-Diazine	diazine13
950	C₄H₄N₂	Pyrazine	pyrazine
951	C₄H₄N₂	Pyridazine	pyridazine
952	C₄H₄N₂	Succinonitrile	c110612
953	C₂H₄N₄	1H-Tetrazole, 1-methyl-	c16681779
954	C₂H₄N₄	1H-Tetrazole, 5-methyl-	c4076362
955	C₂H₄N₄	2H-Tetrazole, 2-methyl-	c16681780
956	C₅H₅N	Bicyclo[1.1.0]butane-1-carbonitrile	bibucn
957	C₅H₅N	E-2,4-pentadienenitrile	bdcn
958	C₅H₅N	Pyridine	pyridine
959	B₃N₃H₆	borazine	borazine
960	C₆H₆	Fulvene	fulvene
961	C₄H₆N₂	1H-Imidazole, 2-methyl-	c693981
962	C₅H₇N	(E)-2-Pentenenitrile	c26294984
963	C₅H₇N	(E)-3-Pentenenitrile	c16529661
964	C₅H₇N	(Z)-2-Pentenenitrile	c25899507
965	C₅H₇N	1H-Pyrrole, 1-methyl-	c96548
966	C₅H₇N	Cyclobutanecarbonitrile	c4426113
967	C₅H₉N	1,2,3,6-Tetrahydropyridine	c694053
968	C₅H₉N	Butanenitrile, 2-methyl-	c18936179
969	C₅H₉N	Pentanenitrile	c110598
970	C₅H₉N	Propanenitrile, 2,2-dimethyl-	c630182
971	C₆H₁₀	Bicyclo[3.1.0]hexane	c285585
972	C₅H₁₁N	Cyclopentanamine	cypentam
973	C₅H₁₁N	Piperidine	piper
974	C₄H₁₂N₂	1,2-Butanediamine	c4426486
975	C₄H₁₂N₂	2-Methyl-1,2-propanediamine	c811938
976	Li₂CO₃	Lithium Carbonate	li2co3
977	C₂O₄^--	oxalate anion	c2o4
978	N₂O₄	Dinitrogen tetroxide	n2o4
979	C₂H₃NO₃	Oxamic acid	oxamic
980	C₄H₄O₂	2(5H)-Furanone	furanone
981	C₄H₄O₂	2-Oxetanone, 4-methylene-	c674828
982	C₂H₄N₂O₂	Oxalamide	oxalamide
983	C₃H₄O₂S	2H-Thiete-1,1-dioxide	c7285327
984	C₃H₄S₃	1,3-Dithiolane-2-thione	c822388
985	C₂H₄O₄	Formic acid dimer	fadimer
986	C₄H₅NO	3-Methylisoxazole	isox3m
987	C₄H₅NO	Isoxazole, 5-methyl-	c5765446
988	C₄H₅NS	4-Methylthiazole	c693958
989	C₅H₆O	2-methylfuran	furan2m
990	C₅H₆O	3-Methylfuran	furan3m
991	C₅H₆S	Thiophene, 2-methyl-	c554143
992	C₅H₆S	Thiophene, 3-methyl-	c616444
993	C₄H₆O₂	2,3-Butanedione	c431038
994	C₄H₆O₂	2-Propenoic acid, methyl ester	c96333
995	C₄H₆O₂	Crotonic Acid	crot
996	C₄H₆OS	2,3-dihydrothiophene-2-ol	c9000117
997	C₄H₆OS	2,5-dihydrothiophene-3-ol	c9000093
998	C₄H₆OS	4,5-dihydrothiophene-2-ol	c9000106
999	C₄H₆OS	4,5-dihydrothiophene-3-ol	c9000082
1000	C₄H₆OS	Dihydro-2-(3H)-thiophenone	c1003107
1001	C₄H₆OS	Dihydro-3-(2H)-thiophenone	c1003049
1002	C₄H₆OS	Vinyl sulfoxide	c1115157
1003	CH₆N₄S	Carbonothioic dihydrazide	thiacarb
1004	C₂H₆N₂O₂	(E)-Azodioxymethane	c37765154
1005	C₂H₆N₂O₂	Dimethylnitroamine	c4164287
1006	C₃H₆S₃	Carbonotrithioic acid, dimethyl ester	c2314489
1007	C₂H₆O₃S	Sulfurous acid, dimethyl ester	c616422
1008	C₄H₇NO	2-Pyrrolidinone	c616455
1009	C₄H₇NO	Methacrylamide	c79390
1010	C₄H₇NO	Oxazole, 4,5-dihydro-2-methyl-	c1120645
1011	HCONH₂CN₂H₄	formamide aminomethanimine dimer	d13
1012	C₃H₇ONO	Propyl nitrite	prono
1013	CH₃CH(CH₃)ONO	Isopropyl nitrite	c541424
1014	CH₃CH(NH₂)COOH	Alanine	alanine
1015	CH₃NHCH₂COOH	Sarcosine	sarcosine
1016	NH₂CH₂CH₂COOH	β–alanine	betaalanine
1017	NH₂COOC₂H₅	Urethane	urethane
1018	C₅H₈O	2H-Pyran, 3,4-dihydro-	c110872
1019	C₅H₈O	Furan, 2,3-dihydro-5-methyl-	c1487156
1020	N(CH₃)₂CONH₂	Urea, N,N-dimethyl-	c598947
1021	NH₂CONHC₂H₅	Urea, ethyl-	c625525
1022	C₄H₈O₂	1,3-Dioxane	dioxan13
1023	C₄H₈O₂	1,3-Dioxolane, 2-methyl-	c497267
1024	C₄H₈O₂	1,4-Dioxane	dioxan14
1025	C₄H₈O₂	Ethene, 1,1-dimethoxy-	c922690
1026	C₄H₈OS	s-Ethyl thioacetate	c625605
1027	C₃H₈O₃	1,2,3-Propanetriol	glycerin
1028	C₃H₈O₂S	(Methylsulfonyl)ethane	c594434
1029	C₄H₉NO	Butanamide	c541355
1030	C₄H₉NO	Propanamide, 2-methyl-	c563837
1031	C₅H₁₀O	2-Butanone, 3-methyl-	c563804
1032	C₅H₁₀O	2H-Pyran, tetrahydro-	c142687
1033	C₅H₁₀O	2-Pentanone	mpk
1034	C₅H₁₀O	Cyclopentanol	c96413
1035	C₅H₁₀O	Oxetane, 3,3-dimethyl-	c6921353
1036	C₅H₁₀O	Pentanal	pal
1037	C₅H₁₀S	2H-Thiopyran, tetrahydro-	c1613510
1038	C₅H₁₀S	3-Ethylthio-1-propene	c5296628
1039	C₅H₁₀S	Cyclopentanethiol	c1679078
1040	C₅H₁₀S	Thiophene, tetrahydro-2-methyl-	c1795091
1041	C₅H₁₀S	Thiophene, tetrahydro-3-methyl-	c4740005
1042	C₄H₁₀O₂	1,1-Dimethoxyethane	c534156
1043	C₄H₁₀O₂	1,3-Butanediol	budiol13
1044	C₄H₁₀O₂	1,4-Butanediol	budiol14
1045	C₄H₁₀O₂	Ethane, 1,2-dimethoxy-	c110714
1046	C₄H₁₀OS	Diethyl sulfoxide	c70291
1047	C₄H₁₀S₂	1,4-Butanedithiol	budisl14
1048	C₄H₁₁NO	Diethylhydroxylamine	c3710847
1049	C₅H₁₂O	1-Butanol, 2-methyl-	c137326
1050	C₅H₁₂O	1-Butanol, 3-methyl-	c123513
1051	C₅H₁₂O	1-Pentanol	pentanol1
1052	C₅H₁₂O	2-Butanol, 3-methyl-	c598754
1053	C₅H₁₂O	2-Pentanol	peol2
1054	C₅H₁₂O	3-Pentanol	pentan3ol
1055	C₅H₁₂O	Butane, 1-methoxy-	meobu
1056	C₅H₁₂O	Propane, 1-ethoxy-	proet
1057	C₅H₁₂O	Propane, 2-methoxy-2-methyl-	c1634044
1058	C₅H₁₂S	1-Butanethiol, 2-methyl-	c1878188
1059	C₅H₁₂S	1-Butanethiol, 3-methyl-	c541311
1060	C₅H₁₂S	1-Pentanethiol	c110667
1061	C₅H₁₂S	1-Propanethiol, 2,2-dimethyl-	c1679089
1062	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
1063	C₅H₁₂S	2-Butanethiol, 3-methyl-	c2084186
1064	C₅H₁₂S	Butane, 1-(methylthio)-	c628295
1065	C₅H₁₂S	Ethyl propyl sulfide	c4110503
1066	C₅H₁₂S	Propane, 2-(ethylthio)-	c5145993
1067	C₅H₁₂S	Propane, 2-methyl-2-(methylthio)-	c6163640
1068	CF₃CN	Acetonitrile, trifluoro-	cf3cn
1069	CF₃CN⁺	Acetonitrile, trifluoro- cation	cf3cn+
1070	B₂F₄	Diboron tetrafluoride	b2f4
1071	B₂Cl₄	Diboron tetrachloride	b2cl4
1072	C₂F₄	Tetrafluoroethylene	c2f4
1073	C₂F₄⁺	Tetrafluoroethylene cation	c2f4+
1074	C₂FCl₃	fluorotrichloroethene	c2fcl3
1075	C₂Cl₄	Tetrachloroethylene	c2cl4
1076	PF₅	Phosphorus pentafluoride	pf5
1077	AsF₅	Arsenic pentafluoride	asf5
1078	PCl₅	Phosphorus pentachloride	pcl5
1079	SbCl₅	Antimony pentachloride	sbcl5
1080	BrF₅	bromine pentafluoride	brf5
1081	ClF₅	chlorinepentafluoride	clf5
1082	CF₃CHO	trifluoroacetaldehyde	cf3cho
1083	CCl₃CHO	trichloroacetaldehyde	ccl3cho
1084	CF₃CH₂F	1,1,1,2-tetrafluoroethane	cf3ch2f
1085	CF₃CH₂Cl	2,2,2-Trifluoroethyl chloride	cf3ch2cl
1086	C₃H₅ClO₂	Carbonochloridic acid, ethyl ester	c541413
1087	C₃H₅Cl₃	Propane, 1,2,3-trichloro-	prcl135
1088	C₄H₈Cl₂	1,4-Dichlorobutane	c110565
1089	C₄H₈Cl₂	Butane, 1,2-dichloro-	c616217
1090	C₄H₈Cl₂	Butane, 1,3-dichloro-	c1190223
1091	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,r)-(.+/-.)-	c2211678
1092	C₄H₈Cl₂	Butane, 2,3-dichloro-, (r,s)-	c4028562
1093	C₄H₉ClO	1-Chloro-2-ethoxyethane	c628342
1094	C₅H₁₁Cl	Pentane, 1-chloro-	pencl1
1095	C₄H₈O₂	Butanoic acid	bua
1096	C₆H₅CH₂	benzyl radical	benzyl
1097	C₆H₅CH₃	toluene	toluene
1098	C₇H₈	cycloheptatriene	cht
1099	C₇H₈	Norbornadiene	norbor
1100	C₇H₈	Quadricyclane	qucy
1101	C₇H₁₂	Norbornane	nor
1102	C₇H₁₆	2-methylhexane	2mhex
1103	C₇H₁₆	3-methylhexane	hex3m
1104	C₇H₁₆	heptane	heptane
1105	HN=C=C(CN)₂	Dicyanoketenimine	c4hn3
1106	C₆H₇N	2-Methylpyridine	mp
1107	C₆H₅NH₂	aniline	aniline
1108	C₆H₁₃N	2-Methylpiperidine	pip2m
1109	C₆H₁₃N	cyclohexanamine	cham
1110	N₂O₅	Dinitrogen pentoxide	n2o5
1111	C₄H₂O₃	Maleic Anhydride	malan
1112	C₅H₄O₂	4-Cyclopentene-1,3-dione	cpdio
1113	C₅H₄O₂	furfural	furfural
1114	C₆H₅O	phenoxy radical	phenoxy
1115	C₅H₅NO	2(1H)-Pyridinone	c72762006
1116	C₅H₅NO	2(3H)-Pyridinone	c9000048
1117	C₅H₅NO	2(5H)-Pyridinone	c9000037
1118	C₅H₅NO	2-Pyridinol	c109104
1119	C₅H₅NO	3(2H)-Pyridinone	c9000004
1120	C₅H₅NO	3(4H)-Pyridinone	c9000026
1121	C₅H₅NO	3(6H)-Pyridinone	c9000015
1122	C₅H₅NO	3-Pyridinol	c109002
1123	C₅H₅NO	4(1H)-Pryidinone	c9000060
1124	C₅H₅NO	4(3H)-Pryidinone	c9000059
1125	C₅H₅NO	4-Pyridinol	c626642
1126	C₆H₅OH	phenol	phenol
1127	C₆H₆O	2,4-Cyclohexadienone	c24599573
1128	C₆H₅SH	Benzenethiol	phsh
1129	C₅H₈O₂	Acetylacetone	acac
1130	C₄H₈O₂S	Sulfolane	sulfolane
1131	CH(C₂H₃)₃	trivinyl methane	tvm
1132	C₆H₁₀O	cyclohexanone	chexo
1133	C₆H₁₂O	hexanal	c6h12o
1134	C₆H₁₂O	Oxepane	oxepane
1135	CF₃COCl	trifluoroacetyl chloride	cf3cocl
1136	CF₃CHFCl	1,1,1,2-tetrafluorochloroethane	cf3chfcl
1137	CF₃CHCl₂	1,1-Dichloro-2,2,2-trifluoroethane	cf3chcl2
1138	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
1139	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
1140	C₆H₅F	Fluorobenzene	bzf
1141	C₆H₅Cl	chlorobenzene	bzcl
1142	C₆H₅Br	bromobenzene	bzbr
1143	C₆H₅CCH	phenylacetylene	phac
1144	C₈H₆	benzocyclobutadiene	bcbd
1145	C₈H₆	Pentalene	pentalene
1146	C₆H₅CHCH₂	Styrene	styrene
1147	C₈H₈	cubane	cubane
1148	C₈H₈	cyclooctatetraene	cot
1149	C₆H₅CH₂CH₃	Ethylbenzene	etbz
1150	CH₃C₆H₄CH₃	meta-xylene	mxylene
1151	CH₃C₆H₄CH₃	paraxylene	pxylene
1152	C₈H₁₆	cyclooctane	cyclooct
1153	C₈H₁₈	Octane	c8h18
1154	C₆H₅CN	phenyl cyanide	phcn
1155	C₆H₁₂N₂	Triethylenediamine	ted
1156	C₄O₄^--	squarate dianion	c4o4--
1157	S₈	Octasulfur	s8
1158	C₆H₄O₂	parabenzoquinone	pbq
1159	C₄H₄N₂O₂	Uracil	uracil
1160	C₆H₅CHO	benzaldehyde	benzal
1161	C₆H₅OCH₃	Anisole	anisole
1162	C₅H₉NO₂	Proline	proline
1163	C₆H₁₂O₂	Methyl pivalate	c598981
1164	C₆H₁₂O₂	Hexanoic acid	hexa
1165	CF₃CF₂Cl	pentafluorochloroethane	cf3cf2cl
1166	CF₂ClCF₂Cl	1,2-Dichloro-1,1,2,2-tetrafluoroethane	cf2clcf2cl
1167	CF₃CFCl₂	1,1-Dichlorotetrafluoroethane	cf3cfcl2
1168	CF₂ClCFCl₂	Ethane, 1,1,2-trichloro-1,2,2-trifluoro-	cf2clcfcl2
1169	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
1170	C₂F₆	hexafluoroethane	c2f6
1171	IF₇	Iodine heptafluoride	if7
1172	C₆H₄F₂	metadifluorobenzene	mdfb
1173	C₆H₄F₂	orthodifluorobenzene	odfb
1174	C₆H₄F₂	1,4-difluorobenzene	pdfb
1175	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
1176	C₆H₄Cl₂	1,3-dichlorobenzene	dcb13
1177	C₉H₈	Indene	indene
1178	C₉H₁₂	n-propyl benzene	prbz
1179	C₅H₄N₄	purine	purine
1180	C₈H₇N	Indole	indole
1181	C₆H₅NO₂	Nitrobenzene	c6h5no2
1182	C₆H₅COOH	benzoic acid	benzo
1183	C₃Cl₃N₃	1,3,5-Triazine, 2,4,6-trichloro-	c3cl3n3
1184	C₈H₁₈O	1-Octanol	octanol
1185	C₁₀H₈	naphthalene	naph
1186	C₁₀H₁₆	adamantane	adamantane
1187	C₆N₄	Tetracyanoethylene	tcne
1188	C₆N₄^-	tetracyanoethylene anion	tcne-
1189	C₄F₆	perfluorobutadiene	c4f6
1190	SF₅CF₃	Sulfur, pentafluoro(trifluoromethyl)-	sf5cf3
1191	C₃F₈	perfluoropropane	c3f8
1192	Fe(CO)₅	Iron pentacarbonyl	ipc
1193	Fe(C₅H₅)₂	ferrocene	fecp2
1194	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1195	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
1196	C₁₂H₈	Acenaphthylene	acenaph
1197	C₁₂H₁₀	biphenyl	biphenyl
1198	C₁₂H₁₀	Heptalene	heptalene
1199	C₆H₁₂O₆	Inositol	inositol
1200	C₆F₆	hexafluorobenzene	c6f6
1201	S₂F₁₀	disulphur decafluoride	s2f10
1202	C₁₃H₁₀	Fluorene	fluorene
1203	C₁₄H₁₀	Anthracene	anth
1204	C₁₄H₁₀	Phenanthrene	phenanthrene
1205	C₁₄H₁₄	Bibenzyl	bibenzyl
1206	C₁₂H₁₀N₂	azobenzene	azobenzene
1207	C₁₆H₁₀	Pyrene	pyrene
1208	C₁₈H₁₂	Tetracene	tetracene
1209	C₁₉H₁₆	Triphenylmethane	tpm
1210	C₂₄H₁₂	Coronene	coronene
1211	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