CCCBDB List of Species with completed calculations

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List of which calculations are completed at B97D3 /TZVP

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	D^-	Deuterium atom anion	²S	K_h
3	D⁺	Deuterium atom cation		K_h
4	H	Hydrogen atom	¹S	K_h
5	H^-	Hydrogen atom anion	²S	K_h
6	H⁺	Hydrogen atom cation		K_h
7	D₂	Deuterium diatomic	¹Σ_g	D_∞h
8	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
9	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
10	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
11	HD	Deuterium hydride	¹Σ_g	D_∞h
12	H₃⁺	hydrogen trimer cation	¹A₁^'	D_3h
13	He	Helium atom	¹S	K_h
14	He	Helium atom
15	He^-	Helium atom anion	²S	K_h
16	He⁺	Helium atom cation	²S	K_h
17	HeH	Helium hydride	²Σ	C_∞v
18	HeH⁺	Helium hydride cation	¹Σ	C_∞v
19	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
20	Li	Lithium atom	²S	K_h
21	Li^-	Lithium atom anion	¹S	K_h
22	Li⁺	Lithium atom cation	¹S	K_h
23	Na	Sodium atom	²S	K_h
24	Na^-	Sodium atom anion	¹S	K_h
25	Na⁺	Sodium atom cation	¹S	K_h
26	K	Potassium atom	²S	K_h
27	Cu	Copper atom	²S	K_h
28	Cu^-	Copper atom anion	¹S	K_h
29	Cu⁺	Copper atom cation	¹S	K_h
30	LiH	Lithium Hydride	¹Σ	C_∞v
31	LiH^-	lithium hydride anion	²Σ	C_∞v
32	LiH⁺	lithium hydride cation	²Σ	C_∞v
33	NaH	sodium hydride	¹Σ	C_∞v
34	NaH^-	sodium hydride anion	²Σ	C_∞v
35	NaH⁺	sodium hydride cation	²Σ	C_∞v
36	KH	Potassium hydride	¹Σ	C_∞v
37	CuH	Copper monohydride	¹Σ	C_∞v
38	Be	Beryllium atom	¹S	K_h
39	Be^-	Beryllium atom anion	²P	K_h
40	Be⁺	Beryllium atom cation	²S	K_h
41	Mg	Magnesium atom	¹S	K_h
42	Mg^-	Magnesium atom anion	²P	K_h
43	Mg⁺	Magnesium atom cation	²S	K_h
44	Ca	Calcium atom	¹S	K_h
45	Ca^-	Calcium atom anion	²D	K_h
46	Ca⁺	Calcium atom cation	²S	K_h
47	Zn	Zinc atom	¹S	K_h
48	Zn^-	Zinc atom anion	²P	K_h
49	Zn⁺	Zinc atom cation	²S	K_h
50	BeH	beryllium monohydride	²Σ	C_∞v
51	BeH^-	berylium monohydride anion	¹Σ	C_∞v
52	BeH⁺	beryllium monohydride cation	¹Σ	C_∞v
53	MgH	magnesium monohydride	²Σ	C_∞v
54	MgH^-	magnesium monohydride anion	¹Σ	C_∞v
55	MgH⁺	magnesium monohydride cation	¹Σ	C_∞v
56	CaH	Calcium monohydride	²Σ	C_∞v
57	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
58	TiH	Titanium monohydride	⁴Φ	C_∞v
59	ZnH	Zinc monohydride	²Σ	C_∞v
60	ZnH⁺	Zinc, protonated
61	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
62	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
63	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
64	BeH₂⁺	Beryllium dihydride cation
65	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
66	CaH₂	Calcium Hydride	¹Σ_g	D_∞h
67	CaH₂	Calcium Hydride	¹A₁	C_2v
68	ZnH₂	Zinc hydride	¹Σ_g	D_∞h
69	ZnH₂	Zinc hydride	¹A₁	C_2v
70	B	Boron atom	²P	K_h
71	B	Boron atom	⁴P	K_h
72	B^-	Boron atom anion	³P	K_h
73	B^-	Boron atom anion	¹D	K_h
74	B⁺	Boron atom cation	¹S	K_h
75	Al	Aluminum atom	²P	K_h
76	Al^-	Aluminum atom anion	³P	K_h
77	Al^-	Aluminum atom anion	¹D	K_h
78	Al⁺	Aluminum atom cation	¹S	K_h
79	Sc	Scandium atom	²D	K_h
80	Sc	Scandium atom	⁴F	K_h
81	Sc⁺	Scandium cation	³D	K_h
82	Ga	Gallium atom	²P
83	Ga^-	Gallium atom anion	³P	O_h
84	Ga⁺	Gallium atom cation	¹S
85	BH	Boron monohydride	¹Σ	C_∞v
86	BH^-	boron monohydride anion	²Π	C_∞v
87	BH^-	boron monohydride anion	⁴Σ	C_∞v
88	BH⁺	boron monohydride cation	²Σ	C_∞v
89	AlH	aluminum monohydride	¹Σ	C_∞v
90	AlH^-	aluminum monohydride anion	²Π	C_∞v
91	AlH⁺	aluminum monohydride cation	²Σ	C_∞v
92	ScH	Scandium monohydride	¹Σ	C_∞v
93	GaH	Gallium monohydride	¹Σ	C_∞v
94	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
95	BH₂	boron dihydride	²A₁	C_2v
96	BH₂^-	boron dihydride anion	³B₁	C_2v
97	BH₂^-	boron dihydride anion	¹A₁	C_2v
98	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
99	AlH₂	aluminum dihydride	²A₁	C_2v
100	AlH₂^-	aluminum dihydride anion	¹A₁	C_2v
101	AlH₂⁺	aluminum dihydride cation	¹Σ_g	D_∞h
102	BH₃	boron trihydride	¹A₁^'	D_3h
103	BH₃^-	boron trihydride anion	²A₂^"	D_3h
104	BH₃^-	boron trihydride anion	²A₁	C_3v
105	BH₃⁺	boron trihydride cation	²E^'	D_3h
106	BH₃⁺	boron trihydride cation	²B₂	C_2v
107	BH₃⁺	boron trihydride cation		C_2v
108	AlH₃	aluminum trihydride	¹A₁^'	D_3h
109	AlH₃^-	aluminum trihydride anion	²A₂^"	D_3h
110	AlH₃^-	aluminum trihydride anion		C_3v
111	AlH₃⁺	aluminum trihydride cation	²E	D_3h
112	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
113	GaH₃	Gallium trihydride	¹A₁^'	D_3h
114	BH₄^-	borohydride anion	¹A₁	T_d
115	AlH₄^-	Aluminum tetrahydride anion	¹A₁	T_d
116	C	Carbon atom	³P₀	K_h
117	C	Carbon atom	³P₁	K_h
118	C^-	Carbon atom anion	⁴S	K_h
119	C^-	Carbon atom anion	²D	K_h
120	C⁺	Carbon atom cation	²P	K_h
121	Si	Silicon atom	³P	K_h
122	Si	Silicon atom	¹S	K_h
123	Si^-	Silicon atom anion	⁴S	K_h
124	Si⁺	Silicon atom cation	²P	K_h
125	Ti	Titanium atom	³F	K_h
126	Ti^-	Titanium atom anion	⁴F	K_h
127	Ti⁺	Titanium atom cation	²D	K_h
128	Ge	Germanium atom	³P	K_h
129	Ge^-	Germanium anion	⁴S	K_h
130	Ge⁺	Germanium cation	²P	K_h
131	CH	Methylidyne	²Π_1/2	C_∞v
132	CH	Methylidyne	⁴Σ^-	C_∞v
133	CH^-	methylidyne anion	³Σ	C_∞v
134	CH⁺	Methylidyne cation	¹Σ	C_∞v
135	SiH	Silylidyne	²Π	C_∞v
136	SiH^-	silicon monohydride anion	³Σ	C_∞v
137	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
138	GeH	germylidene	²Π	C_∞v
139	CH₂	Methylene	³B₁	C_2v
140	CH₂	Methylene	³Σ_G	D_∞h
141	CH₂	Methylene	¹A₁	C_2v
142	CH₂^-	methylene anion	²B₁	C_2v
143	CH₂⁺	methylene cation	²A₁	C_2v
144	CH₂⁺	methylene cation	²Π	D_∞h
145	SiH₂	silicon dihydride	¹A₁	C_2v
146	SiH₂	silicon dihydride	³B₁	C_2v
147	SiH₂^-	silicon dihydride anion	²B₁	C_2v
148	SiH₂⁺	silicon dihydride cation	²A₁	C_2v
149	GeH₂	germylene	¹A₁	C_2v
150	GeH₂^-	germylene anion	²B₁	C_2v
151	CH₃	Methyl radical	²A₁	D_3h
152	CH₃^-	methyl anion	¹A₁	C_3v
153	CH₃⁺	methyl cation	¹A₁^'	D_3h
154	SiH₃	Silyl radical	²A₁	C_3v
155	SiH₃^-	Silyl anion	¹A₁	C_3v
156	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
157	GeH₃	Germyl radical	²A₁	C_3v
158	GeH₃⁺	germyl cation	¹A₁^'	D_3h
159	CD₄	methane-d4	¹A₁	T_d
160	CH₂D₂	methane-d2	¹A₁	C_2v
161	CH₃D	methane-d	¹A₁	C_3v
162	CH₄	Methane	¹A₁	T_d
163	CH₄⁺	Methane cation	²B₁	C_2v
164	CH₄⁺	Methane cation	²T₂	T_d
165	CH₄⁺	Methane cation	²B₂	D_2d
166	CHD₃	methane-d3	¹A₁	C_3v
167	SiH₂D₂	silane-d2
168	SiH₄	Silane	¹A₁	T_d
169	SiH₄⁺	Silane cation	²B₁	C_2v
170	GeH₄	Germane	¹A₁	T_d
171	SiH₅⁺	Silane, protonated
172	N	Nitrogen atom	⁴S	K_h
173	N	Nitrogen atom	²D	K_h
174	N^-	Nitrogen atom anion	³S	K_h
175	N⁺	Nitrogen atom cation	³P	K_h
176	P	Phosphorus atom	⁴S	K_h
177	P^-	Phosphorus atom anion	³P	K_h
178	P⁺	Phosphorus atom cation	³P	K_h
179	V	Vanadium atom	⁴F	K_h
180	V⁺	Vanadium atom cation	⁵D	K_h
181	As	Arsenic atomic	⁴S	K_h
182	As^-	Arsenic anion	³P	K_h
183	As⁺	Arsenic cation	³P	K_h
184	NH	Imidogen	³Σ^-	C_∞v
185	NH	Imidogen	¹Σ⁺	C_∞v
186	NH^-	Imidogen anion	²Π	C_∞v
187	NH⁺	imidogen cation	²Π	C_∞v
188	PH	phosphorus monohydride	³Σ^-	C_∞v
189	PH	phosphorus monohydride	¹Δ	C_∞v
190	PH	phosphorus monohydride	¹Σ⁺	C_∞v
191	PH^-	phosphorus monohydride anion	²Π	C_∞v
192	PH⁺	phosphorus monohydride cation	²Π	C_∞v
193	AsH	Arsenic monohydride	³Σ	C_∞v
194	AsH	Arsenic monohydride	¹Σ	C_∞v
195	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
196	ND₂	Amidogen-d2	²B₁	C_2v
197	NH₂	Amino radical	²B₁	C_2v
198	NH₂^-	amino anion	¹A₁	C_2v
199	NH₂⁺	Amino cation	³B₁	C_2v
200	NH₂⁺	Amino cation	¹A₁	C_2v
201	PH₂	Phosphino radical	²B₁	C_2v
202	PH₂^-	Phosphino anion	¹A₁	C_2v
203	PH₂⁺	Phosphino cation	¹A₁	C_2v
204	AsH₂	Arsenic dihydride	²A₁	C_2v
205	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
206	ND₃	Ammonia-d3	¹A₁	C_3v
207	NH₃	Ammonia	¹A₁	C_3v
208	NH₃⁺	ammonia cation	²A₂^"	D_3h
209	PH₃	Phosphine	¹A₁	C_3v
210	PH₃⁺	Phosphine cation	²A₁	C_3v
211	AsH₃	Arsine	¹A₁	C_3v
212	AsH₃⁺	Arsine cation	²A₁	C_3v
213	AsH₄⁺	Arsonium
214	NH₄	Ammonium radical
215	NH₄⁺	ammonium cation	¹A₁	T_d
216	PH₄	Phosphoranyl radical
217	PH₄⁺	phosphonium cation
218	O	Oxygen atom	³S	K_h
219	O^-	Oxygen atom anion	²P	K_h
220	O⁺	Oxygen atom cation	⁴S	K_h
221	S	Sulfur atom	³P	K_h
222	S	Sulfur atom
223	S^-	Sulfur atom anion	²P	K_h
224	S⁺	Sulfur atom cation	⁴S	K_h
225	Se	Selenium atom	³P	K_h
226	Se^-	Selenium atom anion	²P	K_h
227	Se⁺	Selenium atom cation	⁴S	K_h
228	DO	Hydroxyl-d	²Π	C_∞v
229	OH	Hydroxyl radical	²Π	C_∞v
230	OH^-	hydroxide anion	¹Σ	C_∞v
231	OH⁺	hydoxyl cation	³Σ	C_∞v
232	OH⁺	hydoxyl cation	³Π	C_∞v
233	OH⁺	hydoxyl cation	¹Σ	C_∞v
234	DS	Mercapto-d	²Π	C_∞v
235	HS	Mercapto radical	²Π	C_∞v
236	HS^-	mercapto anion	¹Σ	C_∞v
237	HS⁺	sulfur monohydride cation	³Σ	C_∞v
238	HS⁺	sulfur monohydride cation	¹Π	C_∞v
239	CrH	Chromium hydride	⁶Σ	C_∞v
240	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
241	HSe	Selenium monohydride	²Π	C_∞v
242	HSe^-	selenium monohydride anion	¹Σ	C_∞v
243	HSe⁺	selenium monohydride cation	³Σ	C_∞v
244	HSe⁺	selenium monohydride cation	¹Σ	C_∞v
245	D₂O	Deuterium oxide	¹A₁	C_2v
246	H₂O	Water	¹A₁	C_2v
247	H₂O^-	water anion	²A₁	C_2v
248	H₂O^-	water anion	²A^'	C_s
249	H₂O⁺	water cation	²B₁	C_2v
250	HDO	Water-d1	¹A₁	C_2v
251	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
252	H₂S	Hydrogen sulfide	¹A₁	C_2v
253	H₂S^-	Hydrogen sulfide anion	²B₂	C_2v
254	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
255	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
256	H₂Se	Hydrogen selenide	¹A₁	C_2v
257	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
258	H₃O⁺	hydronium cation	¹A₁	C_3v
259	H₃S⁺	Sulfonium cation	¹A₁	C_3v
260	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
261	F	Fluorine atom	²P	K_h
262	F^-	Fluorine atom anion	¹S	K_h
263	F⁺	Fluorine atom cation	³S	K_h
264	F⁺	Fluorine atom cation	¹D	K_h
265	Cl	Chlorine atom	²P	K_h
266	Cl^-	Chlorine atom anion	¹S	K_h
267	Cl^-	Chlorine atom anion		K_h
268	Cl⁺	Chlorine atom cation	³P	K_h
269	Cl⁺	Chlorine atom cation	¹D	K_h
270	Br	Bromine atom	²P	K_h
271	Br^-	Bromine atom anion	¹S	K_h
272	Br⁺	Bromine atom cation	³P	K_h
273	DF	Hydrofluoric acid-d	¹Σ	C_∞v
274	HF	Hydrogen fluoride	¹Σ	C_∞v
275	HF^-	hydrogen fluoride anion	²Σ	C_∞v
276	HF⁺	hydrogen fluoride cation	²Π	C_∞v
277	DCl	Hydrochloric acid-d	¹Σ	C_∞v
278	HCl	Hydrogen chloride	¹Σ	C_∞v
279	HCl^-	hydrogen chloride anion	²Σ	C_∞v
280	HCl⁺	hydrogen chloride cation	²Π	C_∞v
281	HBr	hydrogen bromide	¹Σ	C_∞v
282	HBr^-	hydrogen bromide anion	²Σ	C_∞v
283	HBr⁺	hydrogen bromide cation	²Π	C_∞v
284	H₂F⁺	dihydrogen fluoride cation	¹A₁	C_2v
285	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
286	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
287	Ne	Neon atom	¹S	K_h
288	Ne	Neon atom
289	Ne^-	Neon atom anion	²S	K_h
290	Ne⁺	Neon atom cation	²P	K_h
291	Ar	Argon atom	¹S	K_h
292	Ar^-	Argon atom anion	²S	K_h
293	Ar⁺	Argon atom cation	²P	K_h
294	Fe	Iron atom	⁵D	K_h
295	Kr	Krypton atom	¹S	K_h
296	Kr⁺	Krypton cation	²P	K_h
297	HeLi⁺	Helium Lithium cation
298	NeH	neon hydrogen	²Σ	C_∞v
299	NeH⁺	neon hydrogen cation	¹Σ	C_∞v
300	ArH⁺	Argon hydride cation	¹Σ	C_∞v
301	KrH⁺	Protonated Krypton	¹Σ	C_∞v
302	Li₂	Lithium diatomic	¹Σ_g	D_∞v
303	Li₂	Lithium diatomic	³Σ_u	D_∞v
304	Li₂^-	lithium diatomic anion	²Σ_u	D_∞h
305	Li₂⁺	lithium diatomic cation	²Σ_g	D_∞h
306	NaLi	lithium sodium	¹Σ	C_∞v
307	NaLi^-	lithium sodium anion	²Σ	C_∞v
308	NaLi⁺	lithium sodium cation	²Σ	C_∞v
309	Na₂	Sodium diatomic	¹Σ_g	D_∞h
310	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
311	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
312	Cu₂	Copper diatomic	¹Σ_g	D_∞h
313	LiBe	Lithium Beryllium	²Σ	C_∞v
314	LiMg	Lithium magnesium	²Σ	C_∞v
315	NaBe	Sodium Beryllium	²Σ	C_∞v
316	NaMg	Sodium Magnesium	²Σ	C_∞v
317	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
318	Be₂	Beryllium diatomic	³Π_g	D_∞h
319	Be₂^-	Beryllium diatomic anion	²Π_u	D_∞h
320	Be₂⁺	Beryllium diatomic cation	²Σ_u	D_∞h
321	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
322	Mg₂^-	magnesium diatomic anion	²Π_U	D_∞h
323	Mg₂⁺	magnesium diatomic cation	²Σ_u	D_∞h
324	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
325	LiB	Lithium boride	³Π	C_∞v
326	LiAl	Lithium Aluminum
327	NaAl	Sodium aluminum	¹Σ	C_∞v
328	BeB	Beryllium monoboride	²Π	C_∞v
329	B₂	Boron diatomic	³Σ_g	D_∞h
330	B₂	Boron diatomic	¹Σ_g	D_∞h
331	B₂	Boron diatomic	⁵Σ_u	D_∞h
332	B₂^-	Boron diatomic anion	⁴Σ_g	D_∞h
333	B₂⁺	Boron diatomic cation	²Π	D_∞h
334	Al₂	Aluminum diatomic	³Σ_g	D_∞h
335	Al₂	Aluminum diatomic	¹Σ_g	D_∞h
336	Al₂	Aluminum diatomic	⁵Σ_u	D_∞h
337	Al₂^-	aluminum diatomic anion	⁴Σ_g	D_∞h
338	Al₂⁺	aluminum diatomic cation	²Σ_g	D_∞h
339	Ga₂	Gallium diatomic	³P_iu
340	HBBH	Diborane(2)	³Σ_G	D_∞h
341	LiBH₄	Lithium borohydride	¹A₁	C_3v
342	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
343	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
344	B₂H₆	Diborane	¹A_g	D_2h
345	B₂H₆⁺	Diborane cation
346	Al₂H₆	dialane	¹A_G	D_2h
347	Ga₂H₆	digallane	¹A_G	D_2h
348	LiC	Lithium Carbide	⁴Σ	C_∞v
349	BeC	Beryllium Carbide	³Σ^-	C_∞v
350	CaC	Calcium monocarbide
351	BC	boron monocarbide	⁴Σ^-	C_∞v
352	BC	boron monocarbide	²Π	C_∞v
353	BC^-	boron monocarbide anion	³Π_u	C_∞v
354	BC^-	boron monocarbide anion	¹Σ_g⁺	C_∞v
355	BC⁺	boron monocarbide cation	³Σ	C_∞v
356	BC⁺	boron monocarbide cation	¹Σ	C_∞v
357	AlC	Aluminum carbide	⁴Σ	C_∞v
358	BSi	Boron silicide	⁴Σ	C_∞v
359	BSi	Boron silicide	²Σ	C_∞v
360	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
361	C₂	Carbon diatomic	³Π_u	D_∞h
362	C₂	Carbon diatomic	¹Π_u
363	C₂^-	carbon diatomic anion	²Σ_g	D_∞h
364	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
365	C₂⁺	carbon diatomic cation	²Π	D_∞h
366	SiC	silicon monocarbide	³Σ	C_∞v
367	SiC	silicon monocarbide	¹Σ	C_∞v
368	SiC^-	silicon monocarbide anion	²Σ_g	C_∞v
369	SiC⁺	silicon monocarbide cation	²Π	C_∞v
370	Si₂	Silicon diatomic	³Σ_g	D_∞h
371	Si₂	Silicon diatomic	¹Σ_g	D_∞h
372	Si₂^-	silcon diatomic anion	²Σ_g	D_∞h
373	Si₂⁺	silcon diatomic cation	²Π	D_∞h
374	GeC	Germanium monocarbide	¹Σ	C_∞v
375	GeC	Germanium monocarbide
376	SiGe	Silicon Germanium
377	Ge₂	Germanium diatomic	³Σ_g	D_∞h
378	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
379	C₂H	Ethynyl radical	²Σ	C_∞v
380	C₂H^-	Ethynyl anion	¹Σ	C_∞v
381	C₂H⁺	Ethynyl cation	³Π	C_∞v
382	C₂H⁺	Ethynyl cation	¹A^'	C_s
383	C₂H⁺	Ethynyl cation	¹Σ	C_∞v
384	ZnCH₂	Zinc methylene	³B₁	C_2v
385	ZnCH₂	Zinc methylene	¹A₁	C_2v
386	ZnCH₂	Zinc methylene	¹A^'	C_s
387	C₂H₂	Acetylene	¹Σ_g	D_∞h
388	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
389	C₂H₂⁺	acetylene cation
390	CCH₂	vinylidene	¹A₁	C_2v
391	CCH₂	vinylidene	³B₂	C_2v
392	H₂CC^-	vinylidene anion
393	HCCH^-	acetylene anion
394	HCCH^-	acetylene anion
395	Si₂H₂	disilyne
396	Si₂H₂	disilyne
397	Si₂H₂	disilyne
398	Si₂H₂	disilyne
399	CH₃Li	methyl lithium	¹A₁	C_3v
400	CuCH₃	monomethyl copper	¹A₁	C_3v
401	ZnCH₃	Zinc monomethyl	²A₁	C_3v
402	C₂H₃	vinyl	²A^'	C_s
403	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
404	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
405	C₂H₄	Ethylene	¹A_g	D_2h
406	C₂H₄^-	Ethylene anion	²B_2g	D_2h
407	C₂H₄^-	Ethylene anion	²A_g	C_2h
408	C₂H₄⁺	Ethylene cation	²B_3u	D_2h
409	C₂H₄⁺	Ethylene cation	²B₃	D₂
410	CH₃CH	methylmethylene	³A^"	C_s
411	CH₂SiH₂	silaethylene	¹A₁	C_2v
412	Si₂H₄	Disilene
413	Si₂H₄	Disilene
414	Si₂H₄	Disilene
415	C₂H₅	Ethyl radical	²A^'	C_s
416	C₂H₅^-	Ethyl anion	¹A^'	C_s
417	C₂H₅⁺	Ethyl cation	¹A₁	C_2v
418	C₂H₅⁺	Ethyl cation	¹A^'	C_s
419	C₂H₆	Ethane	¹A_1g	D_3d
420	C₂H₆	Ethane	¹A₁^'	D_3h
421	C₂H₆⁺	ethane cation	²B_g	C_2h
422	C₂H₆⁺	ethane cation	²A_g	C_i
423	C₂H₆⁺	ethane cation	²A_1g	D_3d
424	CH₃SiH₃	methyl silane	¹A₁	C₃
425	Si₂H₆	disilane	¹E_u	D_3d
426	GeH₃CH₃	methyl germane	¹A₁	C_3v
427	C₂H₇⁺	Ethane, protonated	¹A	C₂
428	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
429	LiN	Lithium Nitride	³Σ	C_∞v
430	LiN	Lithium Nitride	¹Σ	C_∞v
431	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
432	LiN⁺	Lithium Nitride cation	²Π	C_∞v
433	LiP	Lithium monophosphide
434	LiP	Lithium monophosphide
435	BeN	Beryllium mononitride	⁴Σ	C_∞v
436	BeN	Beryllium mononitride	²Π	C_∞v
437	BeN^-	Beryllium mononitride anion	¹Σ	C_∞v
438	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
439	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
440	MgN	Magnesium Nitride
441	MgN	Magnesium Nitride
442	BN^-	boron nitride anion	²Σ	C_∞v
443	AlN^-	aluminum mononitride anion	²Σ	C_∞v
444	AlN⁺	aluminum mononitride cation	²Π	C_∞v
445	AlP	Aluminum monophosphide	³Σ	C_∞v
446	AlP	Aluminum monophosphide	³Π	C_∞v
447	GaN	Gallium mononitride	³Π	C_∞v
448	GaN	Gallium mononitride	¹Σ	C_∞v
449	GaAs	Gallium arsenide	³Π
450	GaAs	Gallium arsenide	¹Σ
451	BN	boron nitride	³Π	C_∞v
452	BN	boron nitride	¹Σ	C_∞v
453	BN⁺	boron nitride cation	²Π	C_∞v
454	AlN	Aluminum nitride	³Π_i	C_∞v
455	AlN	Aluminum nitride	¹Σ	C_∞v
456	CN	Cyano radical	²Σ	C_∞v
457	CN^-	cyanide anion	¹Σ	C_∞v
458	CN⁺	Cyano cation	¹Σ	C_∞v
459	CP	Carbon monophosphide	²Σ	C_∞v
460	CP^-	carbon monophosphide anion	¹Σ	C_∞v
461	CP⁺	carbon monophosphide cation	³Σ	C_∞v
462	CP⁺	carbon monophosphide cation	¹Σ	C_∞v
463	SiN	Silicon nitride	²Σ	C_∞v
464	SiN^-	silicon mononitride anion	¹Σ	C_∞v
465	SiN⁺	silicon mononitride cation	³Π	C_∞v
466	SiP	Silicon monophosphide	²Π	C_∞v
467	SiP^-	Silicon monophosphide anion	¹Σ	C_∞v
468	SiP⁺	Silicon monophosphide cation	³Σ	C_∞v
469	SiP⁺	Silicon monophosphide cation	¹Σ	C_∞v
470	TiN	Titanium mononitride	²Σ	C_∞v
471	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
472	N₂	Nitrogen diatomic
473	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
474	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
475	PN	Phosphorus mononitride	¹Σ	C_∞v
476	PN^-	phosphorus nitride anion	²Π	C_∞v
477	PN⁺	phosphorus nitride cation	²Π	C_∞v
478	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
479	P₂^-	phosphorus diatomic anion	²Π_g	D_∞h
480	P₂⁺	phosphorus diatomic cation	²Π_U	D_∞h
481	AsN	Arsenic mononitride	¹Σ	C_∞v
482	AsP	Arsenic monophosphide	¹Σ	C_∞v
483	As₂	Arsenic diatomic	¹Σ_g	D_∞h
484	HNB	hydrogen nitrogen boron	²Σ	C_∞v
485	HNC	hydrogen isocyanide	¹Σ	C_∞v
486	HCN	Hydrogen cyanide	¹Σ	C_∞v
487	HCN^-	Hydrogen cyanide anion	²A^'	C_s
488	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
489	HNC⁺	hydrogen isocyanide cation
490	HCP	Phosphaethyne	¹Σ	C_∞v
491	HCP⁺	Phosphaethyne cation
492	NNH	Dinitrogen monohydride	²A^'	C_s
493	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
494	HPO	Hydrogen phosphorus oxide	¹A^'	C_s
495	HPO⁺	Hydrogen phosphorus oxide cation	²A^'	C_s
496	LiNH₂	lithium amide
497	HBNH	Boranimine	¹Σ	C_∞v
498	CNH₂	Aminomethylidyne radical	²B₂	C_2v
499	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
500	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

D^-

Deuterium atom anion

²S

K_h

D⁺

Deuterium atom cation

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

H₃⁺

hydrogen trimer cation

¹A₁^'

D_3h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH

Helium hydride

²Σ

C_∞v

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

Copper atom

²S

K_h

Cu^-

Copper atom anion

¹S

K_h

Cu⁺

Copper atom cation

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH^-

lithium hydride anion

²Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH^-

sodium hydride anion

²Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

CuH

Copper monohydride

¹Σ

C_∞v

Beryllium atom

¹S

K_h

Be^-

Beryllium atom anion

²P

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg^-

Magnesium atom anion

²P

K_h

Mg⁺

Magnesium atom cation

²S

K_h

Calcium atom

¹S

K_h

Ca^-

Calcium atom anion

²D

K_h

Ca⁺

Calcium atom cation

²S

K_h

Zinc atom

¹S

K_h

Zn^-

Zinc atom anion

²P

K_h

Zn⁺

Zinc atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

BeH^-

berylium monohydride anion

¹Σ

C_∞v

BeH⁺

beryllium monohydride cation

¹Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

MgH^-

magnesium monohydride anion

¹Σ

C_∞v

MgH⁺

magnesium monohydride cation

¹Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH

Zinc monohydride

²Σ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹Σ_g

D_∞h

CaH₂

Calcium Hydride

¹A₁

C_2v

ZnH₂

Zinc hydride

¹Σ_g

D_∞h

ZnH₂

Zinc hydride

¹A₁

C_2v

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B^-

Boron atom anion

³P

K_h

B^-

Boron atom anion

¹D

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al^-

Aluminum atom anion

¹D

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Scandium atom

⁴F

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

BH^-

boron monohydride anion

²Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

BH⁺

boron monohydride cation

²Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

AlH^-

aluminum monohydride anion

²Π

C_∞v

AlH⁺

aluminum monohydride cation

²Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂

boron dihydride

²A₁

C_2v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

AlH₂

aluminum dihydride

²A₁

C_2v

100

AlH₂^-

aluminum dihydride anion

¹A₁

C_2v

101

AlH₂⁺

aluminum dihydride cation

¹Σ_g

D_∞h

102

BH₃

boron trihydride

¹A₁^'

D_3h

103

BH₃^-

boron trihydride anion

²A₂^"

D_3h

104

BH₃^-

boron trihydride anion

²A₁

C_3v

105

BH₃⁺

boron trihydride cation

²E^'

D_3h

106

BH₃⁺

boron trihydride cation

²B₂

C_2v

107

BH₃⁺

boron trihydride cation

C_2v

108

AlH₃

aluminum trihydride

¹A₁^'

D_3h

109

AlH₃^-

aluminum trihydride anion

²A₂^"

D_3h

110

AlH₃^-

aluminum trihydride anion

C_3v

111

AlH₃⁺

aluminum trihydride cation

²E

D_3h

112

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

113

GaH₃

Gallium trihydride

¹A₁^'

D_3h

114

BH₄^-

borohydride anion

¹A₁

T_d

115

AlH₄^-

Aluminum tetrahydride anion

¹A₁

T_d

116

Carbon atom

³P₀

K_h

117

Carbon atom

³P₁

K_h

118

C^-

Carbon atom anion

⁴S

K_h

119

C^-

Carbon atom anion

²D

K_h

120

C⁺

Carbon atom cation

²P

K_h

121

Silicon atom

³P

K_h

122

Silicon atom

¹S

K_h

123

Si^-

Silicon atom anion

⁴S

K_h

124

Si⁺

Silicon atom cation

²P

K_h

125

Titanium atom

³F

K_h

126

Ti^-

Titanium atom anion

⁴F

K_h

127

Ti⁺

Titanium atom cation

²D

K_h

128

Germanium atom

³P

K_h

129

Ge^-

Germanium anion

⁴S

K_h

130

Ge⁺

Germanium cation

²P

K_h

131

Methylidyne

²Π_1/2

C_∞v

132

Methylidyne

⁴Σ^-

C_∞v

133

CH^-

methylidyne anion

³Σ

C_∞v

134

CH⁺

Methylidyne cation

¹Σ

C_∞v

135

SiH

Silylidyne

²Π

C_∞v

136

SiH^-

silicon monohydride anion

³Σ

C_∞v

137

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

138

GeH

germylidene

²Π

C_∞v

139

CH₂

Methylene

³B₁

C_2v

140

CH₂

Methylene

³Σ_G

D_∞h

141

CH₂

Methylene

¹A₁

C_2v

142

CH₂^-

methylene anion

²B₁

C_2v

143

CH₂⁺

methylene cation

²A₁

C_2v

144

CH₂⁺

methylene cation

²Π

D_∞h

145

SiH₂

silicon dihydride

¹A₁

C_2v

146

SiH₂

silicon dihydride

³B₁

C_2v

147

SiH₂^-

silicon dihydride anion

²B₁

C_2v

148

SiH₂⁺

silicon dihydride cation

²A₁

C_2v

149

GeH₂

germylene

¹A₁

C_2v

150

GeH₂^-

germylene anion

²B₁

C_2v

151

CH₃

Methyl radical

²A₁

D_3h

152

CH₃^-

methyl anion

¹A₁

C_3v

153

CH₃⁺

methyl cation

¹A₁^'

D_3h

154

SiH₃

Silyl radical

²A₁

C_3v

155

SiH₃^-

Silyl anion

¹A₁

C_3v

156

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

157

GeH₃

Germyl radical

²A₁

C_3v

158

GeH₃⁺

germyl cation

¹A₁^'

D_3h

159

CD₄

methane-d4

¹A₁

T_d

160

CH₂D₂

methane-d2

¹A₁

C_2v

161

CH₃D

methane-d

¹A₁

C_3v

162

CH₄

Methane

¹A₁

T_d

163

CH₄⁺

Methane cation

²B₁

C_2v

164

CH₄⁺

Methane cation

²T₂

T_d

165

CH₄⁺

Methane cation

²B₂

D_2d

166

CHD₃

methane-d3

¹A₁

C_3v

167

SiH₂D₂

silane-d2

168

SiH₄

Silane

¹A₁

T_d

169

SiH₄⁺

Silane cation

²B₁

C_2v

170

GeH₄

Germane

¹A₁

T_d

171

SiH₅⁺

Silane, protonated

172

Nitrogen atom

⁴S

K_h

173

Nitrogen atom

²D

K_h

174

N^-

Nitrogen atom anion

³S

K_h

175

N⁺

Nitrogen atom cation

³P

K_h

176

Phosphorus atom

⁴S

K_h

177

P^-

Phosphorus atom anion

³P

K_h

178

P⁺

Phosphorus atom cation

³P

K_h

179

Vanadium atom

⁴F

K_h

180

V⁺

Vanadium atom cation

⁵D

K_h

181

Arsenic atomic

⁴S

K_h

182

As^-

Arsenic anion

³P

K_h

183

As⁺

Arsenic cation

³P

K_h

184

Imidogen

³Σ^-

C_∞v

185

Imidogen

¹Σ⁺

C_∞v

186

NH^-

Imidogen anion

²Π

C_∞v

187

NH⁺

imidogen cation

²Π

C_∞v

188

phosphorus monohydride

³Σ^-

C_∞v

189

phosphorus monohydride

¹Δ

C_∞v

190

phosphorus monohydride

¹Σ⁺

C_∞v

191

PH^-

phosphorus monohydride anion

²Π

C_∞v

192

PH⁺

phosphorus monohydride cation

²Π

C_∞v

193

AsH

Arsenic monohydride

³Σ

C_∞v

194

AsH

Arsenic monohydride

¹Σ

C_∞v

195

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

196

ND₂

Amidogen-d2

²B₁

C_2v

197

NH₂

Amino radical

²B₁

C_2v

198

NH₂^-

amino anion

¹A₁

C_2v

199

NH₂⁺

Amino cation

³B₁

C_2v

200

NH₂⁺

Amino cation

¹A₁

C_2v

201

PH₂

Phosphino radical

²B₁

C_2v

202

PH₂^-

Phosphino anion

¹A₁

C_2v

203

PH₂⁺

Phosphino cation

¹A₁

C_2v

204

AsH₂

Arsenic dihydride

²A₁

C_2v

205

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

206

ND₃

Ammonia-d3

¹A₁

C_3v

207

NH₃

Ammonia

¹A₁

C_3v

208

NH₃⁺

ammonia cation

²A₂^"

D_3h

209

PH₃

Phosphine

¹A₁

C_3v

210

PH₃⁺

Phosphine cation

²A₁

C_3v

211

AsH₃

Arsine

¹A₁

C_3v

212

AsH₃⁺

Arsine cation

²A₁

C_3v

213

AsH₄⁺

Arsonium

214

NH₄

Ammonium radical

215

NH₄⁺

ammonium cation

¹A₁

T_d

216

PH₄

Phosphoranyl radical

217

PH₄⁺

phosphonium cation

218

Oxygen atom

³S

K_h

219

O^-

Oxygen atom anion

²P

K_h

220

O⁺

Oxygen atom cation

⁴S

K_h

221

Sulfur atom

³P

K_h

222

Sulfur atom

223

S^-

Sulfur atom anion

²P

K_h

224

S⁺

Sulfur atom cation

⁴S

K_h

225

Selenium atom

³P

K_h

226

Se^-

Selenium atom anion

²P

K_h

227

Se⁺

Selenium atom cation

⁴S

K_h

228

Hydroxyl-d

²Π

C_∞v

229

Hydroxyl radical

²Π

C_∞v

230

OH^-

hydroxide anion

¹Σ

C_∞v

231

OH⁺

hydoxyl cation

³Σ

C_∞v

232

OH⁺

hydoxyl cation

³Π

C_∞v

233

OH⁺

hydoxyl cation

¹Σ

C_∞v

234

Mercapto-d

²Π

C_∞v

235

Mercapto radical

²Π

C_∞v

236

HS^-

mercapto anion

¹Σ

C_∞v

237

HS⁺

sulfur monohydride cation

³Σ

C_∞v

238

HS⁺

sulfur monohydride cation

¹Π

C_∞v

239

CrH

Chromium hydride

⁶Σ

C_∞v

240

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

241

HSe

Selenium monohydride

²Π

C_∞v

242

HSe^-

selenium monohydride anion

¹Σ

C_∞v

243

HSe⁺

selenium monohydride cation

³Σ

C_∞v

244

HSe⁺

selenium monohydride cation

¹Σ

C_∞v

245

D₂O

Deuterium oxide

¹A₁

C_2v

246

H₂O

Water

¹A₁

C_2v

247

H₂O^-

water anion

²A₁

C_2v

248

H₂O^-

water anion

²A^'

C_s

249

H₂O⁺

water cation

²B₁

C_2v

250

HDO

Water-d1

¹A₁

C_2v

251

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

252

H₂S

Hydrogen sulfide

¹A₁

C_2v

253

H₂S^-

Hydrogen sulfide anion

²B₂

C_2v

254

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

255

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

256

H₂Se

Hydrogen selenide

¹A₁

C_2v

257

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

258

H₃O⁺

hydronium cation

¹A₁

C_3v

259

H₃S⁺

Sulfonium cation

¹A₁

C_3v

260

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

261

Fluorine atom

²P

K_h

262

F^-

Fluorine atom anion

¹S

K_h

263

F⁺

Fluorine atom cation

³S

K_h

264

F⁺

Fluorine atom cation

¹D

K_h

265

Chlorine atom

²P

K_h

266

Cl^-

Chlorine atom anion

¹S

K_h

267

Cl^-

Chlorine atom anion

K_h

268

Cl⁺

Chlorine atom cation

³P

K_h

269

Cl⁺

Chlorine atom cation

¹D

K_h

270

Bromine atom

²P

K_h

271

Br^-

Bromine atom anion

¹S

K_h

272

Br⁺

Bromine atom cation

³P

K_h

273

Hydrofluoric acid-d

¹Σ

C_∞v

274

Hydrogen fluoride

¹Σ

C_∞v

275

HF^-

hydrogen fluoride anion

²Σ

C_∞v

276

HF⁺

hydrogen fluoride cation

²Π

C_∞v

277

DCl

Hydrochloric acid-d

¹Σ

C_∞v

278

HCl

Hydrogen chloride

¹Σ

C_∞v

279

HCl^-

hydrogen chloride anion

²Σ

C_∞v

280

HCl⁺

hydrogen chloride cation

²Π

C_∞v

281

HBr

hydrogen bromide

¹Σ

C_∞v

282

HBr^-

hydrogen bromide anion

²Σ

C_∞v

283

HBr⁺

hydrogen bromide cation

²Π

C_∞v

284

H₂F⁺

dihydrogen fluoride cation

¹A₁

C_2v

285

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

286

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

287

Neon atom

¹S

K_h

288

Neon atom

289

Ne^-

Neon atom anion

²S

K_h

290

Ne⁺

Neon atom cation

²P

K_h

291

Argon atom

¹S

K_h

292

Ar^-

Argon atom anion

²S

K_h

293

Ar⁺

Argon atom cation

²P

K_h

294

Iron atom

⁵D

K_h

295

Krypton atom

¹S

K_h

296

Kr⁺

Krypton cation

²P

K_h

297

HeLi⁺

Helium Lithium cation

298

NeH

neon hydrogen

²Σ

C_∞v

299

NeH⁺

neon hydrogen cation

¹Σ

C_∞v

300

ArH⁺

Argon hydride cation

¹Σ

C_∞v

301

KrH⁺

Protonated Krypton

¹Σ

C_∞v

302

Li₂

Lithium diatomic

¹Σ_g

D_∞v

303

Li₂

Lithium diatomic

³Σ_u

D_∞v

304

Li₂^-

lithium diatomic anion

²Σ_u

D_∞h

305

Li₂⁺

lithium diatomic cation

²Σ_g

D_∞h

306

NaLi

lithium sodium

¹Σ

C_∞v

307

NaLi^-

lithium sodium anion

²Σ

C_∞v

308

NaLi⁺

lithium sodium cation

²Σ

C_∞v

309

Na₂

Sodium diatomic

¹Σ_g

D_∞h

310

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

311

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

312

Cu₂

Copper diatomic

¹Σ_g

D_∞h

313

LiBe

Lithium Beryllium

²Σ

C_∞v

314

LiMg

Lithium magnesium

²Σ

C_∞v

315

NaBe

Sodium Beryllium

²Σ

C_∞v

316

NaMg

Sodium Magnesium

²Σ

C_∞v

317

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

318

Be₂

Beryllium diatomic

³Π_g

D_∞h

319

Be₂^-

Beryllium diatomic anion

²Π_u

D_∞h

320

Be₂⁺

Beryllium diatomic cation

²Σ_u

D_∞h

321

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

322

Mg₂^-

magnesium diatomic anion

²Π_U

D_∞h

323

Mg₂⁺

magnesium diatomic cation

²Σ_u

D_∞h

324

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

325

LiB

Lithium boride

³Π

C_∞v

326

LiAl

Lithium Aluminum

327

NaAl

Sodium aluminum

¹Σ

C_∞v

328

BeB

Beryllium monoboride

²Π

C_∞v

329

B₂

Boron diatomic

³Σ_g

D_∞h

330

B₂

Boron diatomic

¹Σ_g

D_∞h

331

B₂

Boron diatomic

⁵Σ_u

D_∞h

332

B₂^-

Boron diatomic anion

⁴Σ_g

D_∞h

333

B₂⁺

Boron diatomic cation

²Π

D_∞h

334

Al₂

Aluminum diatomic

³Σ_g

D_∞h

335

Al₂

Aluminum diatomic

¹Σ_g

D_∞h

336

Al₂

Aluminum diatomic

⁵Σ_u

D_∞h

337

Al₂^-

aluminum diatomic anion

⁴Σ_g

D_∞h

338

Al₂⁺

aluminum diatomic cation

²Σ_g

D_∞h

339

Ga₂

Gallium diatomic

³P_iu

340

HBBH

Diborane(2)

³Σ_G

D_∞h

341

LiBH₄

Lithium borohydride

¹A₁

C_3v

342

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

343

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

344

B₂H₆

Diborane

¹A_g

D_2h

345

B₂H₆⁺

Diborane cation

346

Al₂H₆

dialane

¹A_G

D_2h

347

Ga₂H₆

digallane

¹A_G

D_2h

348

LiC

Lithium Carbide

⁴Σ

C_∞v

349

BeC

Beryllium Carbide

³Σ^-

C_∞v

350

CaC

Calcium monocarbide

351

boron monocarbide

⁴Σ^-

C_∞v

352

boron monocarbide

²Π

C_∞v

353

BC^-

boron monocarbide anion

³Π_u

C_∞v

354

BC^-

boron monocarbide anion

¹Σ_g⁺

C_∞v

355

BC⁺

boron monocarbide cation

³Σ

C_∞v

356

BC⁺

boron monocarbide cation

¹Σ

C_∞v

357

AlC

Aluminum carbide

⁴Σ

C_∞v

358

BSi

Boron silicide

⁴Σ

C_∞v

359

BSi

Boron silicide

²Σ

C_∞v

360

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

361

C₂

Carbon diatomic

³Π_u

D_∞h

362

C₂

Carbon diatomic

¹Π_u

363

C₂^-

carbon diatomic anion

²Σ_g

D_∞h

364

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

365

C₂⁺

carbon diatomic cation

²Π

D_∞h

366

SiC

silicon monocarbide

³Σ

C_∞v

367

SiC

silicon monocarbide

¹Σ

C_∞v

368

SiC^-

silicon monocarbide anion

²Σ_g

C_∞v

369

SiC⁺

silicon monocarbide cation

²Π

C_∞v

370

Si₂

Silicon diatomic

³Σ_g

D_∞h

371

Si₂

Silicon diatomic

¹Σ_g

D_∞h

372

Si₂^-

silcon diatomic anion

²Σ_g

D_∞h

373

Si₂⁺

silcon diatomic cation

²Π

D_∞h

374

GeC

Germanium monocarbide

¹Σ

C_∞v

375

GeC

Germanium monocarbide

376

SiGe

Silicon Germanium

377

Ge₂

Germanium diatomic

³Σ_g

D_∞h

378

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

379

C₂H

Ethynyl radical

²Σ

C_∞v

380

C₂H^-

Ethynyl anion

¹Σ

C_∞v

381

C₂H⁺

Ethynyl cation

³Π

C_∞v

382

C₂H⁺

Ethynyl cation

¹A^'

C_s

383

C₂H⁺

Ethynyl cation

¹Σ

C_∞v

384

ZnCH₂

Zinc methylene

³B₁

C_2v

385

ZnCH₂

Zinc methylene

¹A₁

C_2v

386

ZnCH₂

Zinc methylene

¹A^'

C_s

387

C₂H₂

Acetylene

¹Σ_g

D_∞h

388

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

389

C₂H₂⁺

acetylene cation

390

CCH₂

vinylidene

¹A₁

C_2v

391

CCH₂

vinylidene

³B₂

C_2v

392

H₂CC^-

vinylidene anion

393

HCCH^-

acetylene anion

394

HCCH^-

acetylene anion

395

Si₂H₂

disilyne

396

Si₂H₂

disilyne

397

Si₂H₂

disilyne

398

Si₂H₂

disilyne

399

CH₃Li

methyl lithium

¹A₁

C_3v

400

CuCH₃

monomethyl copper

¹A₁

C_3v

401

ZnCH₃

Zinc monomethyl

²A₁

C_3v

402

C₂H₃

vinyl

²A^'

C_s

403

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

404

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

405

C₂H₄

Ethylene

¹A_g

D_2h

406

C₂H₄^-

Ethylene anion

²B_2g

D_2h

407

C₂H₄^-

Ethylene anion

²A_g

C_2h

408

C₂H₄⁺

Ethylene cation

²B_3u

D_2h

409

C₂H₄⁺

Ethylene cation

²B₃

D₂

410

CH₃CH

methylmethylene

³A^"

C_s

411

CH₂SiH₂

silaethylene

¹A₁

C_2v

412

Si₂H₄

Disilene

413

Si₂H₄

Disilene

414

Si₂H₄

Disilene

415

C₂H₅

Ethyl radical

²A^'

C_s

416

C₂H₅^-

Ethyl anion

¹A^'

C_s

417

C₂H₅⁺

Ethyl cation

¹A₁

C_2v

418

C₂H₅⁺

Ethyl cation

¹A^'

C_s

419

C₂H₆

Ethane

¹A_1g

D_3d

420

C₂H₆

Ethane

¹A₁^'

D_3h

421

C₂H₆⁺

ethane cation

²B_g

C_2h

422

C₂H₆⁺

ethane cation

²A_g

C_i

423

C₂H₆⁺

ethane cation

²A_1g

D_3d

424

CH₃SiH₃

methyl silane

¹A₁

C₃

425

Si₂H₆

disilane

¹E_u

D_3d

426

GeH₃CH₃

methyl germane

¹A₁

C_3v

427

C₂H₇⁺

Ethane, protonated

¹A

C₂

428

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

429

LiN

Lithium Nitride

³Σ

C_∞v

430

LiN

Lithium Nitride

¹Σ

C_∞v

431

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

432

LiN⁺

Lithium Nitride cation

²Π

C_∞v

433

LiP

Lithium monophosphide

434

LiP

Lithium monophosphide

435

BeN

Beryllium mononitride

⁴Σ

C_∞v

436

BeN

Beryllium mononitride

²Π

C_∞v

437

BeN^-

Beryllium mononitride anion

¹Σ

C_∞v

438

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

439

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

440

MgN

Magnesium Nitride

441

MgN

Magnesium Nitride

442

BN^-

boron nitride anion

²Σ

C_∞v

443

AlN^-

aluminum mononitride anion

²Σ

C_∞v

444

AlN⁺

aluminum mononitride cation

²Π

C_∞v

445

AlP

Aluminum monophosphide

³Σ

C_∞v

446

AlP

Aluminum monophosphide

³Π

C_∞v

447

GaN

Gallium mononitride

³Π

C_∞v

448

GaN

Gallium mononitride

¹Σ

C_∞v

449

GaAs

Gallium arsenide

³Π

450

GaAs

Gallium arsenide

¹Σ

451

boron nitride

³Π

C_∞v

452

boron nitride

¹Σ

C_∞v

453

BN⁺

boron nitride cation

²Π

C_∞v

454

AlN

Aluminum nitride

³Π_i

C_∞v

455

AlN

Aluminum nitride

¹Σ

C_∞v

456

Cyano radical

²Σ

C_∞v

457

CN^-

cyanide anion

¹Σ

C_∞v

458

CN⁺

Cyano cation

¹Σ

C_∞v

459

Carbon monophosphide

²Σ

C_∞v

460

CP^-

carbon monophosphide anion

¹Σ

C_∞v

461

CP⁺

carbon monophosphide cation

³Σ

C_∞v

462

CP⁺

carbon monophosphide cation

¹Σ

C_∞v

463

SiN

Silicon nitride

²Σ

C_∞v

464

SiN^-

silicon mononitride anion

¹Σ

C_∞v

465

SiN⁺

silicon mononitride cation

³Π

C_∞v

466

SiP

Silicon monophosphide

²Π

C_∞v

467

SiP^-

Silicon monophosphide anion

¹Σ

C_∞v

468

SiP⁺

Silicon monophosphide cation

³Σ

C_∞v

469

SiP⁺

Silicon monophosphide cation

¹Σ

C_∞v

470

TiN

Titanium mononitride

²Σ

C_∞v

471

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

472

N₂

Nitrogen diatomic

473

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

474

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

475

Phosphorus mononitride

¹Σ

C_∞v

476

PN^-

phosphorus nitride anion

²Π

C_∞v

477

PN⁺

phosphorus nitride cation

²Π

C_∞v

478

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

479

P₂^-

phosphorus diatomic anion

²Π_g

D_∞h

480

P₂⁺

phosphorus diatomic cation

²Π_U

D_∞h

481

AsN

Arsenic mononitride

¹Σ

C_∞v

482

AsP

Arsenic monophosphide

¹Σ

C_∞v

483

As₂

Arsenic diatomic

¹Σ_g

D_∞h

484

HNB

hydrogen nitrogen boron

²Σ

C_∞v

485

HNC

hydrogen isocyanide

¹Σ

C_∞v

486

HCN

Hydrogen cyanide

¹Σ

C_∞v

487

HCN^-

Hydrogen cyanide anion

²A^'

C_s

488

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

489

HNC⁺

hydrogen isocyanide cation

490

HCP

Phosphaethyne

¹Σ

C_∞v

491

HCP⁺

Phosphaethyne cation

492

NNH

Dinitrogen monohydride

²A^'

C_s

493

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

494

HPO

Hydrogen phosphorus oxide

¹A^'

C_s

495

HPO⁺

Hydrogen phosphorus oxide cation

²A^'

C_s

496

LiNH₂

lithium amide

497

HBNH

Boranimine

¹Σ

C_∞v

498

CNH₂

Aminomethylidyne radical

²B₂

C_2v

499

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

500

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

501

H₂CN⁺

hydrocyanonium cation

¹A₁

C_2v

502

HCNH

methyleneazane

²A^'

CS cis

503

HCNH

methyleneazane

²A^'

CS trans

504

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

505

H₂NN

Isodiazene

506

N₂H₂

(E)-diazene

¹A_g

C_2h

507

N₂H₂

(Z)-Diazene

¹A₁

C_2v

508

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

509

CH₂NH

Methanimine

¹A^'

C_s

510

CH₂NH⁺

Methanimine cation

511

CHNH₂

aminomethylene

512

CHNH₂⁺

Aminocarbene cation

513

CH₂PH

Phosphaethene

¹A^'

C_s

514

BH₂NH₂

Boranamine

515

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

516

N₂H₄

Hydrazine

¹A

C₂

517

N₂H₄⁺

hydrazine cation

²A_G

C_2h

518

P₂H₄

Diphosphine

¹A

C₂

519

CH₃NH₂

methyl amine

¹A^'

C_s

520

CH₃PH₂

Methyl phosphine

¹A^'

C_s

521

SiH₃NH₂

Silane, amino

522

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

523

BH₃PH₃

borane phosphine

524

BH₃NH₃

borane ammonia

¹A₁

C_3v

525

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

526

CH₃NH₃⁺

protonated methylamine

¹A₁

C_3v

527

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

528

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

529

N₂H₇⁺

ammonia ammonium dimer

530

LiO

lithium oxide

²Σ

C_∞v

531

LiO^-

lithium oxide anion

¹Σ

C_∞v

532

LiO^-

lithium oxide anion

³Σ

C_∞v

533

LiO⁺

lithium oxide cation

³Σ

C_∞v

534

LiO⁺

lithium oxide cation

¹Σ

C_∞v

535

LiS

Lithium monosulfide

²Π

C_∞v

536

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

537

NaO

sodium monoxide

²Σ

C_∞v

538

NaO^-

sodium oxide anion

¹Σ

C_∞v

539

NaO⁺

sodium oxide cation

³Σ

C_∞v

540

NaS

Sodium sulfide

²Π

C_∞v

541

CuO

Copper Monoxide

²Π

C_∞v

542

LiSe

Lithium monoselenide

543

BeO

beryllium oxide

¹Σ

C_∞v

544

BeO^-

Beryllium monoxide anion

²Σ

C_∞v

545

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

546

BeS

beryllium sulfide

¹Σ

C_∞v

547

MgO

magnesium oxide

¹Σ⁺

C_∞v

548

MgO^-

magnesium oxide anion

²Σ

C_∞v

549

MgO⁺

magnesium oxide cation

²Π

C_∞v

550

CaO

Calcium monoxide

¹Σ

C_∞v

551

MgS

magnesium sulfide

¹Σ

C_∞v

552

MgS^-

magnesium sulfide anion

²Σ

C_∞v

553

MgS⁺

magnesium sulfide cation

²Π

C_∞v

554

CaS

Calcium sulfide

¹Σ

C_∞v

555

ZnO

zinc monoxide

¹Σ

C_∞v

556

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

557

ZnS

Zinc sulfide

³Π

C_∞v

558

BeS^-

Beryllium monosulfide anion

²Σ

C_∞v

559

BeS⁺

Beryllium monosulfide cation

²Π

C_∞v

560

boron monoxide

²Σ

C_∞v

561

BO^-

boron monoxide anion

¹Σ

C_∞v

562

AlO

Aluminum monoxide

²Σ

C_∞v

563

AlO^-

Aluminum monoxide anion

¹Σ

C_∞v

564

AlO⁺

aluminum monoxide cation

¹Σ

C_∞v

565

boron sulfide

²Σ

C_∞v

566

BS^-

boron monosulfide anion

¹Σ

C_∞v

567

BS⁺

boron monosulfide cation

¹Σ

C_∞v

568

AlS

Aluminum sulfide

²Σ

C_∞v

569

AlS^-

aluminum monosulfide anion

¹Σ

C_∞v

570

AlS⁺

aluminum monosulfide cation

¹Σ

C_∞v

571

ScO

Scandium monoxide

²Σ

C_∞v

572

GaO

Gallium monoxide

²Σ

C_∞v

573

GaS

Gallium monosulfide

574

BO⁺

boron monoxide cation

¹Σ

C_∞v

575

Carbon monoxide

¹Σ

C_∞v

576

Carbon monoxide

³Π

C_∞v

577

CO^-

carbon monoxide anion

²Π

C_∞v

578

CO⁺

carbon monoxide cation

²Σ

C_∞v

579

carbon monosulfide

¹Σ

C_∞v

580

CS^-

carbon monosulfide anion

²Π

C_∞v

581

CS⁺

carbon monosulfide cation

²Σ

C_∞v

582

SiO

Silicon monoxide

¹Σ

C_∞v

583

SiO^-

silicon monoxide anion

²Π

C_∞v

584

SiO⁺

silicon monoxide cation

²Σ

C_∞v

585

SiS

silicon monosulfide

¹Σ

C_∞v

586

SiS^-

silicon monosulfide anion

²Π

C_∞v

587

SiS⁺

silicon monosulfide cation

²Σ

C_∞v

588

TiO

Titanium monoxide

³Δ

C_∞v

589

CSe

Carbon monoselenide

¹Σ

C_∞v

590

CSe^-

Carbon monoselenide anion

²Π

C_∞v

591

CSe⁺

Carbon monoselenide cation

²Σ

C_∞v

592

GeO

Germanium monoxide

¹Σ

C_∞v

593

SiSe

Silicon Monoselenide

594

SiSe⁺

Silicon Monoselenide cation

595

GeSe

Germanium monoselenide

596

Nitric oxide

²Π

C_∞v

597

NO^-

nitric oxide anion

³Σ

C_∞v

598

NO^-

nitric oxide anion

¹Δ

C_∞v

599

NO⁺

nitric oxide cation

¹Σ

C_∞v

600

Mononitrogen monosulfide

²Π

C_∞v

601

NS^-

nitrogen sulfide anion

³Σ

C_∞v

602

NS^-

nitrogen sulfide anion

¹Σ

C_∞v

603

NS⁺

nitrogen sulfide cation

¹Σ

C_∞v

604

Phosphorus monoxide

²Π

C_∞v

605

PO^-

phosphorus monoxide anion

³Σ

C_∞v

606

PO⁺

phosphorus monoxide cation

¹Σ

C_∞v

607

phosphorus sulfide

²Σ

C_∞v

608

PS^-

phosphorus monosulfide anion

³Σ

C_∞v

609

PS^-

phosphorus monosulfide anion

¹Σ

C_∞v

610

PS⁺

phosphorus monosulfide cation

¹Σ

C_∞v

611

Vanadium monoxide

⁴Σ^-

612

AsO

Arsenic monoxide

²Π

C_∞v

613

NSe

Nitrogen monoselenide

²Π

C_∞v

614

AsS

Arsenic monosulfide

²Π

C_∞v

615

PSe

Phosphorus monoselenide

²Π

C_∞v

616

AsSe

Arsenic monoselenide

²Π

C_∞v

617

O₂

Oxygen diatomic

³Σ_g

D_∞h

618

O₂

Oxygen diatomic

¹Δ_g

D_∞h

619

O₂

Oxygen diatomic

¹Σ_u^-

D_∞h

620

O₂^-

oxygen diatomic anion

²Π

D_∞h

621

O₂^--

dioxygen dianion

622

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

623

Sulfur monoxide

³Σ

C_∞v

624

Sulfur monoxide

¹Σ

C_∞v

625

SO^-

sulfur monoxide anion

²Π

C_∞v

626

SO⁺

sulfur monoxide cation

²Π

C_∞v

627

S₂

Sulfur diatomic

³Σ_g

D_∞h

628

S₂

Sulfur diatomic

¹Σ

D_∞h

629

S₂^-

sulfur diatomic anion

²Π

D_∞h

630

S₂⁺

sulfur diatomic cation

²Π

D_∞h

631

SeO

Selenium monoxide

³Σ

C_∞v

632

SeO

Selenium monoxide

¹?

C_∞v

633

SeO^-

selenium monoxide anion

²Π

C_∞v

634

SeO⁺

selenium monoxide cation

²Π

C_∞v

635

SeS

Selenium monosulfide

³Σ

C_∞v

636

SeS^-

selenium monosulfide anion

²Π

C_∞v

637

SeS⁺

selenium monosulfide cation

²Π

C_∞v

638

Se₂

Selenium diatomic

³Σ_g

D_∞h

639

Se₂

Selenium diatomic

¹Σ_g⁺

D_∞h

640

Se₂^-

selenium diatomic anion

²Π

D_∞h

641

Se₂⁺

selenium diatomic cation

²Π_g

D_∞h

642

LiOH

lithium hydroxide

¹Σ

C_∞v

643

NaOH

sodium hydroxide

¹Σ

C_∞v

644

KOH

Potassium hydroxide

¹Σ

C_∞v

645

BeOH

beryllium monohydroxide

²A^'

C_s

646

BeOH

beryllium monohydroxide

²Σ

C_∞v

647

MgOH

magnesium hydroxide

²A^'

C_s

648

CaOH

Calcium monohydroxide

²Σ⁺

C_∞v

649

HBO

Boron hydride oxide

¹Σ

C_∞v

650

HBS

hydrogen boron sulfide

¹Σ

C_∞v

651

COH

Hydroxymethylidyne

652

HCO

Formyl radical

²A^'

C_s

653

HCO^-

formyl anion

¹A^'

C_s

654

HCO⁺

Formyl cation

¹Σ

C_∞v

655

HCS

Thioformyl radical

²A^'

C_s

656

HCS

Thioformyl radical

²Π

C_∞v

657

HCS^-

Thioformyl anion

¹A^'

C_s

658

HCS^-

Thioformyl anion

³A^"

C_s

659

HCS⁺

Thioformyl cation

¹Σ

C_∞v

660

HNO

Nitrosyl hydride

¹A^'

C_s

661

HNO^-

Nitrosyl hydride anion

²A^"

C_s

662

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

663

HNS

Sulfur imide

¹A^'

C_s

664

HNS^-

Sulfur imide anion

²A

C_s

665

HO₂

Hydroperoxy radical

²A^"

C_s

666

HO₂

Hydroperoxy radical

²Π

C_∞v

667

HO₂^-

Hydroperoxy anion

¹A^'

C_s

668

HO₂⁺

Hydroperoxy cation

³A^"

C_s

669

HO₂⁺

Hydroperoxy cation

³Σ

C_∞v

670

HO₂⁺

Hydroperoxy cation

¹A^'

C_s

671

HSO⁺

Sulfur Monoxide, S-protonated

672

SOH

Sulfur Hydroxide

673

SOH⁺

Sulfur Monoxide, protonated

674

HS₂

Thiosulfeno radical

²A^"

C_s

675

H₂CO

Formaldehyde

¹A₁

C_2v

676

H₂CO^-

formaldehyde anion

²A^'

C_s

677

H₂CO^-

formaldehyde anion

678

H₂CO⁺

formaldehyde cation

²B₂

C_2v

679

HOCH

hydroxycarbene

¹A^'

CS trans

680

HOCH

hydroxycarbene

¹A^'

CS cis

681

H₂CS

Thioformaldehyde

¹A₁

C_2v

682

H₂CS^-

thioformaldehyde anion

683

H₂CS^-

thioformaldehyde anion

684

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

685

H₂CSe

Selenoformaldehyde

686

H₂O₂

Hydrogen peroxide

¹A

C₂

687

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

688

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

689

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

690

H₂OO

water oxide

691

HOSH

hydrogen thioperoxide

692

H₂S₂

Disulfane

¹A

C₂

693

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

694

H₂Se₂

hydrogen diselenide

695

CH₂OH

Hydroxymethyl radical

²A

C₁

696

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

697

CH₃O

Methoxy radical

²A^'

C₁

698

CH₃O^-

methoxy anion

¹A₁

C_3v

699

CH₃S

thiomethoxy

²A^'

C_3v

700

NH₂OH

hydroxylamine

¹A^'

C_s

701

NH₂OH⁺

Hydroxylamine cation

702

NH₃O

Ammonia Oxide

¹A₁

C_3v

703

H₂POH

Phosphinous acid

¹A₁^'

CS trans

704

H₂POH

Phosphinous acid

¹A₁^'

CS cis

705

H₃PO

Phosphine oxide

¹A₁

C_3v

706

NH₂SH

Thiohydroxylamine

707

NH₂SH

Thiohydroxylamine

708

NH₃S

sulfidoazane

709

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

710

CH₃OH

Methyl alcohol

¹A^'

C_s

711

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

712

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

713

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

714

CH₃OH⁺

Methyl alcohol cation

²A

C₁

715

CH₃SH

Methanethiol

¹A^'

C_s

716

SiH₃OH

silanol

717

CH₃SeH

Methane selenol

¹A^'

C_s

718

NH₂OH₂⁺

protonated hydroxylamine

719

NH₃OH⁺

N-protonated hydroxylamine

720

H₂OH₂O

water dimer

¹A^'

C_s

721

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

722

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

723

H₂ONH₃

Water Ammonia Dimer

¹A^'

C₁

724

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

725

LiF

lithium fluoride

¹Σ

C_∞v

726

LiCl

lithium chloride

¹Σ

C_∞v

727

LiCl^-

lithium chloride anion

²Σ

C_∞v

728

LiCl⁺

lithium chloride cation

²Π

C_∞v

729

NaF

sodium fluoride

¹Σ

C_∞v

730

NaF^-

sodium fluoride anion

²Σ

C_∞v

731

NaF⁺

sodium fluoride cation

²Σ

C_∞v

732

NaCl

Sodium Chloride

¹Σ

C_∞v

733

NaCl^-

sodium chloride anion

²Σ

C_∞v

734

NaCl⁺

sodium chloride cation

²Π

C_∞v

735

CuF

Copper monofluoride

¹Σ

C_∞v

736

LiBr

Lithium Bromide

¹Σ

C_∞v

737

LiBr^-

lithium bromide anion

²Σ

C_∞v

738

LiBr⁺

lithium bromide cation

²Π

C_∞v

739

CuCl

Copper monochloride

¹Σ

C_∞v

740

NaBr

Sodium Bromide

¹Σ

C_∞v

741

NaBr^-

sodium bromide anion

²Σ

C_∞v

742

NaBr⁺

sodium bromide cation

²Π

C_∞v

743

LiF^-

lithium fluoride anion

²Σ

C_∞v

744

LiF⁺

lithium fluoride cation

²Π

C_∞v

745

BeF

Beryllium monofluoride

²Σ

C_∞v

746

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

747

BeF⁺

Beryllium monofluoride cation

¹Σ

C_∞v

748

BeCl

beryllium monochloride

²Σ

C_∞v

749

MgF

Magnesium monofluoride

²Σ

C_∞v

750

MgF^-

magnesium fluoride anion

¹Σ

C_∞v

751

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

752

CaF

Calcium monofluoride

²Σ

C_∞v

753

MgCl

magnesium monochloride

²Σ

C_∞v

754

MgCl^-

magnesium monochloride anion

¹Σ

C_∞v

755

MgCl⁺

magnesium monochloride cation

¹Σ

C_∞v

756

CaCl

calcium monochloride

²Σ

C_∞v

757

ZnF

Zinc monofluoride

²Σ

C_∞v

758

ZnF^-

Zinc monofluoride anion

¹Σ

C_∞v

759

ZnCl

Zinc monochloride

²Σ

C_∞v

760

CaBr

Calcium monobromide

761

BeCl^-

beryllium monochloride anion

¹Σ

C_∞v

762

BeCl⁺

beryllium monochloride cation

¹Σ

C_∞v

763

Boron monofluoride

¹Σ

C_∞v

764

BF^-

Boron monofluoride anion

²Π

C_∞v

765

BF⁺

Boron monofluoride cation

²Σ

C_∞v

766

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

767

AlF^-

Aluminum monofluoride anion

²Π

C_∞v

768

AlF⁺

Aluminum monofluoride cation

²Σ

C_∞v

769

BCl

boron monochloride

¹Σ

C_∞v

770

BCl^-

boron monochloride anion

²Π

C_∞v

771

BCl⁺

boron monochloride cation

²Σ

C_∞v

772

AlCl

Aluminum monochloride

¹Σ

C_∞v

773

AlCl^-

aluminum monochloride anion

²Π

C_∞v

774

AlCl⁺

aluminum monochloride cation

²Σ

C_∞v

775

ScF

Scandium monofluoride

¹Σ

C_∞v

776

ScF

Scandium monofluoride

³Δ

C_∞v

777

BBr

Boron monobromide

¹Σ

C_∞v

778

GaF

Gallium monofluoride

¹Σ

C_∞v

779

AlBr

Aluminum monobromide

780

GaCl

Gallium monochloride

¹Σ_G

C_∞v

781

GaBr

Gallium monobromide

782

Fluoromethylidyne

²Π

C_∞v

783

CF^-

carbon monofluoride anion

³Σ

C_∞v

784

CF^-

carbon monofluoride anion

¹Σ

C_∞v

785

CF⁺

carbon monofluoride cation

¹Σ

C_∞v

786

CCl

carbon monochloride

²Π

C_∞v

787

CCl^-

carbon monochloride anion

³Σ

C_∞v

788

CCl⁺

carbon monochloride cation

¹Σ

C_∞v

789

SiF

silicon monofluoride

²Π

C_∞v

790

SiF^-

silicon monofluoride anion

³Σ

C_∞v

791

SiF^-

silicon monofluoride anion

¹Σ

C_∞v

792

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

793

SiCl

Clorosilylidyne

²Π

C_∞v

794

SiCl^-

silicon monochloride anion

³Σ

C_∞v

795

SiCl⁺

silicon monochloride cation

¹Σ

C_∞v

796

CBr

Carbon monobromide

²Π

C_∞v

797

GeF

Germanium monofluoride

²Π

C_∞v

798

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

799

GeCl

Germanium monochloride

²Π

C_∞v

800

GeCl⁺

Germanium monochloride cation

801

SiBr

Silicon monobromide

²Π

C_∞v

802

SiBr⁺

Silicon monobromide cation

803

nitrogen fluoride

³Σ

C_∞v

804

nitrogen fluoride

¹Σ

C_∞v

805

NF^-

nitrogen monofluorine anion

²Π

C_∞v

806

NF⁺

nitrogen monofluoirde cation

²Π

C_∞v

807

NCl

nitrogen monochloride

³Σ

C_∞v

808

NCl

nitrogen monochloride

¹Σ

C_∞v

809

NCl^-

nitrogen monochloride anion

²Π

C_∞v

810

NCl⁺

nitrogen monochloride cation

²Π

C_∞v

811

phosphorus monofluoride

³Σ

C_∞v

812

phosphorus monofluoride

¹Δ

C_∞v

813

phosphorus monofluoride

¹Σ

C_∞v

814

PF^-

phosphorus monofluoride anion

²Π

C_∞v

815

PF⁺

phosphorus monofluoride cation

²Π

C_∞v

816

PCl

phosphorus chloride

³Σ

C_∞v

817

PCl

phosphorus chloride

¹Σ

C_∞v

818

PCl^-

phosphorus monochloride anion

²Π

C_∞v

819

PCl⁺

phosphorus monochloride cation

²Π

C_∞v

820

AsF

Arsenic monofluoride

³Σ

C_∞v

821

AsF

Arsenic monofluoride

¹Δ

C_∞v

822

AsF

Arsenic monofluoride

¹Σ

C_∞v

823

NBr

nitrogen monobromide

³Σ^-

C_∞v

824

AsCl

Arsenic monochloride

³Σ

C_∞v

825

PBr

Phosphorus monobromide

826

Oxygen monofluoride

²Π

C_∞v

827

FO^-

flourine oxide anion

¹Σ

C_∞v

828

FO⁺

fluorine monoxide cation

³Σ

C_∞v

829

ClO

Monochlorine monoxide

²Π

C_∞v

830

ClO^-

chlorine monoxide anion

¹Σ

C_∞v

831

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

832

ClO⁺

chlorine monoxide cation

¹Σ

C_∞v

833

Monosulfur monofluoride

²Π

C_∞v

834

SF^-

sulfur monofluoride anion

¹Σ

C_∞v

835

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

836

SF⁺

sulfur monofluoride cation

¹Σ

C_∞v

837

SCl

sulfur monochloride

²Π

C_∞v

838

SCl^-

sulfur monochloride anion

¹Σ

C_∞v

839

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

840

SCl⁺

sulfur monochloride cation

¹Σ

C_∞v

841

BrO

Bromine monoxide

²Π

C_∞v

842

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

843

BrO⁺

Bromine monoxide cation

844

SeF

Selenium monofluoride

²Π

C_∞v

845

SBr

Sulfur monobromide radical

846

SBr⁺

Sulfur monobromide cation

847

SeCl

Selenium monochloride

²Π

C_∞v

848

SeBr

Selenium monobromide

849

BrCl

Bromine monochloride

¹Σ

C_∞v

850

F₂

Fluorine diatomic

¹Σ_g

D_∞h

851

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

852

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

853

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

854

ClF^-

clorine monofluoride anion

²Σ

C_∞v

855

ClF⁺

clorine monofluoride cation

²Π

C_∞v

856

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

857

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

858

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

859

BrF

Bromine monofluoride

¹Σ

C_∞v

860

BrF^-

bromine fluoride anion

²Σ

C_∞v

861

BrF⁺

bromine fluoride cation

²Π

C_∞v

862

BrCl^-

bromine chloride anion

²Σ

C_∞v

863

BrCl⁺

bromine chloride cation

²Π

C_∞v

864

Br₂

Bromine diatomic

¹Σ_g

D_∞h

865

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

866

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

867

HCF

Fluoromethylene

¹A^'

C_s

868

HCF

Fluoromethylene

³A^"

C_s

869

HCCl

Chloromethylene

¹A^'

C_s

870

HCCl

Chloromethylene

³A^"

C_s

871

HCCl

Chloromethylene

³Σ

C_∞v

872

HSiF

fluorosilylene

873

HSiCl

Chlorosilylene

874

HSiBr

monobromosilylene

875

CHBr

bromomethylene

¹A^'

C_s

876

CHBr

bromomethylene

³A^"

C_s

877

HOF

Hypofluorous acid

¹A^'

C_s

878

DOCl

Hypochlorous acid-d

¹A^'

C_s

879

HOCl

hypochlorous acid

¹A^'

C_s

880

HOCl⁺

hypochlorous acid cation

881

HOBr

Hypobromous acid

¹A^'

C_s

882

HOBr⁺

Hypobromous acid cation

²A^"

C_s

883

F₂H⁺

Fluorine, protonated

¹A^'

C_s

884

FHF

Hydrogen difluoride

²Π

D_∞h

885

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

886

ClFH⁺

Chlorine fluoride, F-protonated

887

FClH⁺

Chlorine fluoride, Cl-protonated

888

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

889

CH₂Br

bromomethyl radical

²A^'

C_s

890

CH₂Br

bromomethyl radical

891

CH₂F

fluoromethyl radical

²A

C_s

892

CH₂F⁺

fluoromethyl cation

893

CH₂Cl⁺

chloromethyl cation

894

CH₂Cl

chloromethyl radical

²A^'

C_s

895

CH₂Cl

chloromethyl radical

²B₁

C_2v

896

NH₂F

monofluoroamine

¹A^'

C_s

897

NH₂Cl

chloramine

¹A^'

C_s

898

H₂F₂

Hydrogen fluoride dimer

¹A_g

C_s

899

CH₃F⁺

methyl fluoride cation

900

CD₃F

methylfluoride-d3

¹A₁

C_3v

901

CH₃F

Methyl fluoride

¹A₁

C_3v

902

CD₃Cl

methyl chloride d3

¹A₁

C_3v

903

CH₃Cl

Methyl chloride

¹A₁

C_3v

904

CH₃Cl⁺

Methyl chloride cation

905

SiH₃F

monofluorosilane

¹A₁

C_3v

906

SiH₃Cl

chlorosilane

¹A₁

C₁

907

CH₃Br

methyl bromide

¹A₁

C_3v

908

GeH₃F

monofluorogermane

909

GeH₃Cl

monochlorogermane

910

SiH₃Br

bromosilane

¹A₁

C_3v

911

NH₃Cl⁺

protonated monochloroammonia

912

CH₃ClH⁺

methyl chloride, protonated

913

NH₄Cl

Ammonium chloride

914

LiNe⁺

Lithium Neon cation

915

Ne₂

Neon diatomic

¹Σ_g

D_∞h

916

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

917

Ar₂

Argon diatomic

¹S_g

D_∞h

918

Li₃

Lithium trimer

²B₂

C_2v

919

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

920

C₃

carbon trimer

¹Σ_g

D_∞h

921

C₃

carbon trimer

¹A₁

C_2v

922

C₃⁺

carbon trimer cation

²Σ_u

D_∞h

923

C₃⁺

carbon trimer cation

²B₂

C_2v

924

SiC₂

Silicon dicarbide

925

C₃H₃

Propargyl radical

²B₁

C_s

926

C₃H₃^-

Propargyl anion

¹A^'

C_s

927

C₃H₃^-

Propargyl anion

¹A₁

C_2v

928

C₃H₃⁺

cyclopropenyl cation

¹A₁

D_3h

929

C₃H₃⁺

Propargyl cation

¹A₁

C_2v

930

C₃H₄

cyclopropene

¹A₁

C_2v

931

CH₂CCH₂

allene

¹A₁

D_2d

932

CH₃CCH

propyne

¹A^'

C_3v

933

C₃H₅

Allyl radical

²A₂

C_2v

934

C₃H₅

Allyl radical

²A^"

C_s

935

C₃H₅⁺

Allyl cation

¹A₁

C_2v

936

CH₃CHCH

1-propenyl radical

²A^'

C_s

937

Zn(CH₃)₂

dimethyl zinc

¹A₁^'

D_3h

938

Zn(CH₃)₂

dimethyl zinc

¹A_1G

D_3d

939

Zn(CH₃)₂

dimethyl zinc

¹A₁

C_2v

940

C₃H₆

Cyclopropane

¹A₁^'

D_3h

941

CH₂CHCH₃

Propene

¹A^'

C_s

942

C₃H₇

n-Propyl radical

²A^"

C₁

943

C₃H₇⁺

cyclopropane, protonated

944

CH₃CHCH₃

Isopropyl radical

²A

C₂

945

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

946

C₃H₈

Propane

¹A₁

C_2v

947

SiH₂(CH₃)₂

dimethylsilane

¹A₁

C_2v

948

Si₃H₈

trisilane

949

LiCN

lithium cyanide

¹Σ

C*V LiCN

950

LiCN

lithium cyanide

¹A^'

C_s

951

LiCN

lithium cyanide

¹Σ

C*V LiNC

952

NaCN

Sodium Cyanide

¹Σ

C_∞v

953

NaCN

Sodium Cyanide

¹A

C_s

954

NaCN

Sodium Cyanide

¹Σ

C_∞v

955

KCN

Potassium cyanide

¹Σ

C_∞v

956

KCN

Potassium cyanide

¹Σ

C_∞v

957

KCN

Potassium cyanide

¹A^'

C_s

958

CuCN

Copper cyanide

¹Σ

C_∞v

959

CuCN

Copper cyanide

³Π

C_s

960

ZnCN

Zinc monocyanide

²Σ

C_∞v

961

ZnNC

Zinc isocyanide

²Σ

C_∞v

962

AlCN

Aluminum monocyanide

963

AlNC

Aluminum isocyanide

964

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

965

CNN

Diazocarbene

966

NCN

Cyanoimidogen

³Σ_g

D_∞h

967

NCN

Cyanoimidogen

¹Σ_g

D_∞h

968

N₃

azide radical

²Π_g

D_∞h

969

N₃^-

azide anion

¹Σ_G

D_∞h

970

N₃⁺

azide cation

³Σ

C_∞v

971

HCCN

cyanomethylene

³A^"

C_s

972

HCCN

cyanomethylene

³Σ

C_∞v

973

HN₃

hydrogen azide

¹A^'

C_s

974

HN₃⁺

Hydrazoic acid cation

975

HNCNH

diiminomethane

¹A

C₂

976

CH₂N₂

diazirine

¹A₁

C_2v

977

CH₂NN

diazomethane

¹A₁

C_2v

978

NH₂CN

cyanamide

¹A^'

C_s

979

NH₂CN

cyanamide

¹A₁

C_2v

980

HNNNH⁺

1,2-Triazadienium

981

NH₂NN⁺

hydrazoic acid, protonated

982

CH₃CN

Acetonitrile

¹A₁

C_3v

983

CH₃CN^-

acetonitrile anion

²E

C_3v

984

CH₃CN^-

acetonitrile anion

²A^'

C_s

985

CH₃CN⁺

Acetonitrile cation

²E

C_3v

986

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

987

CH₃NC

methyl isocyanide

¹A₁

C_3v

988

CHNCH₂

2H-Azirine

989

CHNHCH

1H-Azirine

990

H₂CCNH

Ethenimine

991

H₂CNCH

methyleneaminomethylene

992

HCCNH₂

Ethynamine

993

HCNCH₂⁺

2H-Azirine cation

994

NH₂CNH⁺

cyanamide, cn protonated

995

NH₃CN⁺

cyanamide, amine protonated

996

CH₂CHNH

vinylazine

²A^"

CS cis

997

CH₂CHNH

vinylazine

²A^"

CS trans

998

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

999

NHCHNH₂

aminomethanimine

¹A

C₁

1000

C₂H₅N

Aziridine

¹A^'

C₁

1001

CH₂CHNH₂

aminoethene

¹A

C₁

1002

CH₂NCH₃

N-methylmethanimine

¹A^'

C_s

1003

CH₃CHNH

ethanimine

¹A^'

CS NH up

1004

CH₃CHNH

ethanimine

¹A^'

CS NH down

1005

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

1006

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

1007

NH₂CH₂NH₂

diaminomethane

¹A

C₂

1008

CH₃CH₂NH₂

Ethylamine

¹A^'

C_s

1009

CH₃CH₂NH₂

Ethylamine

1010

CH₃NHCH₃

Dimethylamine

¹A^'

C_s

1011

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

1012

Li₂O

dilithium oxide

¹Σ_g

D_∞h

1013

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

1014

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

1015

Li₂S

dilithium sulfide

¹A₁

C_2v

1016

Na₂O

disodium monoxide

¹Σ_g

Linear

1017

Na₂O

disodium monoxide

¹A₁

C_2v

1018

Na₂S

Sodium sulfide

1019

Na₂S

Sodium sulfide

1020

LiO₂

Lithium dioxide

1021

NaO₂

Sodium superoxide

1022

CCO

Dicarbon monoxide

³Σ

C_∞v

1023

CCO

Dicarbon monoxide

¹Π

C_∞v

1024

CNO^-

fulminate

¹Σ

C_∞v

1025

NCO

isocyanato radical

²Π

C_∞v

1026

NCO^-

cyanate

¹Σ

C_∞v

1027

SCN

thiocyanato radical

²Π

C_∞v

1028

SCN^-

thiocyanide anion

¹Σ

C_∞v

1029

BO₂

Boron dioxide

²A^'

D_∞h

1030

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

1031

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

1032

BO₂⁺

Boron dioxide cation

¹Π_g

D_∞h

1033

N₂O

Nitrous oxide

¹Σ

C_∞v

1034

N₂O^-

Nitrous oxide anion

²A^'

C_s

1035

N₂O⁺

Nitrous oxide cation

²Π

C_∞v

1036

NNS

Nitrogen sulfide

¹Σ

C_∞v

1037

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

1038

CO₂

Carbon dioxide

¹Σ_g

D_∞h

1039

CO₂^-

Carbon dioxide anion

²A₁

C_2v

1040

CO₂^-

Carbon dioxide anion

²Π_u

D_∞h

1041

CO₂⁺

Carbon dioxide cation

²Π_g

D_∞h

1042

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

1043

OCS

Carbonyl sulfide

¹Σ

C_∞v

1044

OCS⁺

Carbonyl sulfide cation

²Π

C_∞v

1045

SiO₂

silicon dioxide

¹Σ_g

D_∞h

1046

CS₂

Carbon disulfide

¹Σ_g

D_∞h

1047

CS₂^-

Carbon disulfide anion

²A₁

C_2v

1048

CS₂⁺

Carbon disulfide cation

²Π

D_∞h

1049

TiO₂

Titanium dioxide

¹A₁

C_2v

1050

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

1051

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

1052

OCSe

Carbonyl selenide

¹Σ

C_∞v

1053

SCSe

Carbon sulfide selenide

1054

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

1055

CSe₂

Carbon diselenide

¹A₁

D_∞h

1056

NO₂

Nitrogen dioxide

²A₁

C_2v

1057

NO₂^-

Nitrogen dioxide anion

¹A₁

C_2v

1058

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

1059

NSO

sulfinyl amidogen

1060

PO₂

Phosphorus dioxide

²A₁

C_2v

1061

PO₂^-

Phosphorus dioxide anion

¹A₁

C_2v

1062

PO₂⁺

Phosphorus dioxide cation

¹Σ_G

D_∞h

1063

SNO

Nitrogen oxide sulfide

1064

AsO₂

Aresenic dioxide

²A₁

C_2v

1065

O₃

Ozone

¹A₁

C_s

1066

O₃^-

Ozone anion

²B₁

C_2v

1067

O₃^-

Ozone anion

C_s

1068

O₃⁺

Ozone cation

²A₁

C_2v

1069

SO₂

Sulfur dioxide

¹A₁

C_2v

1070

SO₂^-

Sulfur dioxide anion

²B₁

C_2v

1071

SO₂⁺

Sulfur dioxide cation

²A₁

C_2v

1072

SSO

Disulfur monoxide

¹A^'

C_s

1073

S₃

Sulfur trimer

¹A₁

C_2v

1074

S₃

Sulfur trimer

1075

S₃^-

Sulfur trimer anion

²B₁

C_2v

1076

S₃⁺

Sulfur trimer cation

²B₂

C_2v

1077

SeO₂

Selenium dioxide

¹A₁

C_2v

1078

HCCO

ketenyl radical

²Π

C_∞v

1079

HCCO

ketenyl radical

²A^"

C_s

1080

HCNO

fulminic acid

¹Σ

C_∞v

1081

HCNO

fulminic acid

¹A^'

C_s

1082

HNCO

Isocyanic acid

¹A^'

C_s

1083

HOCN

cyanic acid

¹A^'

C_s

1084

HNCS

Isothiocyanic acid

1085

HSCN

thiocyanic acid

¹A^'

C_s

1086

HCO₂^-

formate anion

¹A₁

C_2v

1087

HCOO

formate neutral radical

²A^'

C_s

1088

HOCO

Hydrocarboxyl radical

¹A^'

cis

1089

HOCO

Hydrocarboxyl radical

¹A^'

trans

1090

HOCO⁺

Hydrocarboxyl cation

¹A^'

C_s

1091

HNO₂

Nitrous acid

¹A^'

C_s

1092

HNO₂⁺

nitrous acid cation

²A^'

C_s

1093

O₃H⁺

protonated ozone

¹A^'

C_s

1094

O₃H⁺

protonated ozone

1095

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

1096

C₂H₂O

Oxirene

¹A₁

C_2v

1097

CH₂CO

Ketene

¹A₁

C_2v

1098

CH₂CO⁺

Ketene cation

²B₁

C_2v

1099

HCCOH

ethynol

¹A^'

C_s

1100

CH₂CS

Thioketene

1101

Be(OH)₂

Beryllium hydroxide

1102

Be(OH)₂

Beryllium hydroxide

1103

Mg(OH)₂

Magnesium dihydroxide

¹A_g

C_2h

1104

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

1105

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

1106

NH₂NO

Nitrosamide

¹A

C₁

1107

CH₂O₂

Dioxirane

¹A₁

C_2v

1108

H₂COO

Dioxymethyl radical

²A^'

C_s

1109

H₂COO⁺

dioxymethyl cation

²A^'

C_s

1110

HCOOH

Formic acid

¹A^'

C_s

1111

HCOOH

Formic acid

1112

H₂O₃

Hydrogen trioxide

¹A

C₂

1113

HSSSH

trisulfane

¹A

C₂

1114

HSSSH

trisulfane

¹A^'

C_s

1115

NaOCH₃

Sodium methoxide

¹A₁

C_3v

1116

BH₃CO

Borane carbonyl

¹A₁

C_3v

1117

CH₂CHO

Vinyloxy radical

²A^"

C_s

1118

CH₂COH⁺

ketene, protonated

1119

CH₃CO

Acetyl radical

²A^'

C_s

1120

CH₃CO^-

Acetyl anion

¹A^'

C_s

1121

CH₃CO⁺

acetyl cation

¹A₁

C_3v

1122

CHONH₂

formamide

¹A^'

Planar

1123

CHONH₂

formamide

¹A

Non-Planar

1124

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

1125

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

1126

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

1127

CHSNH₂

thioformamide

1128

NHCHSH

Methanimidothioic acid

1129

CH₂OOH

CH2OOH radical

²A

C₁

1130

CH₃OO

methylperoxy radical

²A^"

C_s

1131

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1132

CH₃OO^-

methylperoxy anion

¹A^'

C_s

1133

CH₃OO⁺

methylperoxy cation

¹A^'

C_s

1134

CH₃OO⁺

methylperoxy cation

¹A^'

CS eclipsed

1135

C₂H₄O

Ethylene oxide

¹A₁

C_2v

1136

C₂H₄O⁺

ethylene oxide cation

1137

CH₂CHOH

ethenol

¹A^'

C_s

1138

CH₃CHO

Acetaldehyde

¹A^'

C_s

1139

CH₃CHO⁺

acetaldehyde cation

1140

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

1141

C₂H₄S

Thiirane

¹A₁

C_2v

1142

CH₂CHSH

Ethenethiol

1143

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

1144

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

1145

NH₂CHOH⁺

Formamide, O-protonated

1146

CH₂(OH)₂

methanediol

¹A

C₂

1147

CH₃OOH

Methyl peroxide

¹A

C₁

1148

CH₃SSH

Hydrogen methyl disulfide

1149

HSCH₂SH

Methanedithiol

1150

H₂OH₂CO

water formaldehyde dimer

¹A

C₁

1151

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

1152

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

1153

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

1154

CH₃CH₂O

Ethoxy radical

²A^'

C_s

1155

CH₃OCH₂

methoxymethyl radical

²A

C₁

1156

NH₂CH₂OH

aminomethanol

1157

CH₃CH₂OH

Ethanol

¹A^'

C_s

1158

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

1159

CH₃CH₂SH

ethanethiol

¹A^'

C_s

1160

CH₃CH₂SH

ethanethiol

¹A

C₁

1161

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

1162

CH₃SCH₃⁺

dimethyl sulfide cation

1163

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

1164

CH₃OHH₂O

methanol water dimer

¹A^'

C₁

1165

H₂OCH₃OH

water methanol dimer

¹A

C₁

1166

CuF₂

Copper difluoride

²Π_g

D_∞h

1167

ZnF₂

Zinc difluoride

¹Σ_G

D_∞h

1168

ZnF₂

Zinc difluoride

¹A₁

C_2v

1169

CNF

iso cyanogen fluoride

¹Σ

C_∞v

1170

FCN

Cyanogen fluoride

¹Σ

C_∞v

1171

ClCN

chlorocyanogen

¹Σ

C_∞v

1172

BrCN

Cyanogen bromide

¹Σ

C_∞v

1173

FBO

Boron monofluoride monoxide

1174

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

1175

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

1176

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

1177

MgCl₂

Magnesium dichloride

¹Σ_g

C_2v

1178

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

1179

ZnCl₂

Zinc dichloride

¹Σ_G

D_∞h

1180

ZnCl₂

Zinc dichloride

¹A₁

C_2v

1181

BeBr₂

Beryllium bromide

1182

CaBr₂

Calcium dibromide

1183

CaF₂

Calcium difluoride

¹Σ_g

C_2v

1184

FCO

Carbonyl fluoride

²A^'

C_s

1185

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

1186

ClCO

carbonyl monochloride

²A^'

C_s

1187

ClCO

carbonyl monochloride

²Σ

C_∞v

1188

BF₂

Boron difluoride radical

²A₁

C_2v

1189

FNO

Nitrosyl fluoride

¹A^'

C_s

1190

ClNO

Nitrosyl chloride

¹A^'

C_s

1191

FNS

Thionitrosyl fluoride

¹A^'

C_s

1192

FSN

Thiazyl fluoride

¹A^'

C_s

1193

OPCl

Phosphorus oxychloride

1194

BrNO

Nitrosyl bromide

¹A^'

C_s

1195

CF₂

Difluoromethylene

¹A₁

D_∞h

1196

CF₂

Difluoromethylene

³B₁

C_2v

1197

CF₂^-

Difluoromethylene anion

²B₁

C_2v

1198

CF₂⁺

Difluoromethylene cation

²A₁

C_2v

1199

CFCl

chlorofluoromethylene

¹A^'

C_s

1200

SiF₂

Silicon difluoride

¹A₁

C_2v

1201

SiF₂

Silicon difluoride

³B₁

C_2v

1202

CCl₂

dichloromethylene

¹A₁

C_2v

1203

CCl₂^-

dichloromethylene anion

²B₁

C_2v

1204

CCl₂⁺

dichloromethylene cation

²A₁

C_2v

1205

SiCl₂

Dichlorosilylene

¹A₁

C_2v

1206

GeF₂

Germanium difluoride

¹A₁

C_2v

1207

GeCl₂

Germanium dichloride

¹A₁

C_2v

1208

CBr₂

dibromomethylene

¹A₁

C_2v

1209

CBr₂

dibromomethylene

³B₁

C_2v

1210

FOO

Dioxygen monofluoride radical

²A^"

C_s

1211

FOO⁺

Fluorine dioxide cation

1212

ClOO

chloroperoxy radical

²A^"

C_s

1213

ClOO⁺

chloroperoxy cation

¹A^'

C_s

1214

OClO

Chlorine dioxide

²B₁

D_∞h

1215

OClO^-

Chlorine dioxide anion

¹A^'

C_s

1216

OClO⁺

Chlorine dioxide cation

¹A₁

C_2v

1217

ClSO

Sulfur chloride oxide

²A^"

C_s

1218

ClS₂

Sulfur chloride

²A^"

C_s

1219

BrOO

Bromine dioxide

1220

OBrO

Bromine dioxide radical

²B₁

C_2v

1221

NF₂

Difluoroamino radical

²B₁

C_2v

1222

NF₂⁺

Difluoroamino cation

¹A₁

C_2v

1223

PF₂

Phosphorus difluoride

1224

PF₂⁺

Phosphorus difluoride cation

1225

FClO

chlorosyl fluoride

¹A^'

C_s

1226

F₂O

Difluorine monoxide

¹A₁

C_2v

1227

ClOF

Chlorine hypofluorite

¹A^'

C_s

1228

SF₂

sulfur difluoride

¹A₁

C_2v

1229

SF₂^-

sulfur difluoride anion

²A^'

C_s

1230

SF₂^-

sulfur difluoride anion

²Π

D_∞h

1231

SF₂⁺

sulfur difluoride cation

²B₁

C_2v

1232

Cl₂O

Dichlorine monoxide

¹A₁

C_2v

1233

SCl₂

Sulfur dichloride

¹A₁

C_2v

1234

SeF₂

Selenium difluoride

1235

BrOCl

Bromine hypochlorite

¹A^'

C_s

1236

SeCl₂

Selenium Dichloride

1237

SBr₂

Sulfur dibromide

1238

SeBr₂

Selenium dibromide

1239

BrOBr

Bromine oxide

¹A₁

C_2v

1240

F₃^-

trifluoride anion

¹Σ_g

D_∞h

1241

F₃^-

trifluoride anion

¹Σ

C_∞v

1242

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

1243

Br₃^-

tribromide anion

1244

SFCl

Sulfur chloride fluoride

1245

HCCF

Fluoroacetylene

¹Σ

C_∞v

1246

HCCF⁺

fluoroacetylene cation

²Π

C_∞v

1247

HCCCl

Chloroacetylene

¹Σ

C_∞v

1248

HCCBr

bromoacetylene

¹Σ

C_∞v

1249

HFCO

formyl fluoride

¹A^'

C_s

1250

COHCl

Formyl chloride

¹A^'

C_s

1251

COHBr

Formyl bromide

¹A^'

C_s

1252

BHF₂

Difluoroborane

¹A₁

C_2v

1253

BHCl₂

Borane, dichloro-

¹A₁

C_2v

1254

CHF₂

difluoromethyl radical

²A

C_s

1255

CHF₂⁺

difluoromethyl cation

1256

CHFCl

Chlorofluoromethyl radical

1257

CHFCl⁺

Chlorofluoromethyl cation

1258

CHCl₂⁺

dichloromethyl cation

1259

CHBr₂

dibromomethyl radical

1260

HOClO

Chlorous acid

¹A

C₁

1261

HOClO

Chlorous acid

¹A^'

C_s

1262

NHF₂

difluoramine

1263

NHCl₂

dichloroamine

1264

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

1265

CH₂FCl

fluorochloromethane

¹A^'

C_s

1266

SiH₂F₂

difluorosilane

1267

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

1268

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

1269

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

1270

CH₂Br₂

dibromomethane

¹A₁

C_2v

1271

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

1272

CH₃MgBr

Methyl Magnesium Bromide

1273

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

1274

CH₂CHF⁺

fluoroethene cation

²A^"

C_s

1275

C₂H₃Cl

Ethene, chloro-

¹A^'

C_s

1276

C₂H₃Br

vinyl bromide

¹A^'

C_s

1277

CH₂FOH

fluoromethanol

1278

CH₃OCl

methyl hypochlorite

¹A^'

C_s

1279

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

1280

CHClCH₃

1-chloroethyl radical

²A

C₁

1281

C₂H₅F

fluoroethane

¹A^'

C_s

1282

CH₃CH₂Cl

Ethyl chloride

¹A^'

C_s

1283

C₂H₅Br

Ethyl bromide

¹A^'

C_s

1284

C₄

Carbon tetramer

³Σ_g

D_∞h

1285

C₄

Carbon tetramer

1286

C₄⁺

Carbon tetramer cation

²Π_g

D_∞h

1287

C₄H₂

Diacetylene

¹Σ_g

D_∞h

1288

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

1289

C₂H₃CCH

1-Buten-3-yne

¹A^'

C₁

1290

C₄H₄

cyclobutadiene

¹A_g

D_2h

1291

C₄H₄

cyclobutadiene

¹A_1g

D_4h

1292

C₄H₄

Tetrahedrane

1293

H₂CCCCH₂

Butatriene

¹A_g

D_2h

1294

C₄H₆

1-Methylcyclopropene

¹A

C₁

1295

C₄H₆

Cyclobutene

¹A₁

C_2v

1296

C₄H₆

Methylenecyclopropane

¹A₁

C_2v

1297

CH₂CCHCH₃

1,2-Butadiene

¹A^'

C₁

1298

CH₂CHCHCH₂

1,3-Butadiene

¹A_g

C_2h

1299

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

1300

CH₃CCCH₃

2-Butyne

¹A₁^'

D_3h

1301

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

1302

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

1303

C₄H₈

methylcyclopropane

¹A^'

C_s

1304

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

¹A₁

C_2v

1305

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

1306

CH₃CHCHCH₃

2-Butene, (E)-

¹A_g

C_2h

1307

CH₃CHCHCH₃

2-Butene, (Z)-

¹A₁

C_2v

1308

Al(CH₃)₃

trimethyl aluminum

¹A^'

C_3h

1309

C(CH₃)₃

Tert-butyl radical

²A^"

C_3v

1310

CH₂CH(CH₃)₂

Isobutyl radical

²A^'

C₁

1311

CH₃CHCH₂CH₃

2-Butyl radical

¹A

C₁

1312

CH₃CH(CH₃)CH₃

Isobutane

¹A₁

C_3v

1313

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

1314

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

1315

SiH(CH₃)₃

trimethylsilane

¹A₁

C_3v

1316

Li₃N

trilithium nitride

¹A^'

D_3h

1317

Li₃N

trilithium nitride

¹A₁

C_3v

1318

C₂N₂

Cyanogen

¹Σ_g

D_∞h

1319

C₂N₂⁺

Cyanogen cation

²Π_g

D_∞h

1320

P₄

Phosphorus tetramer

¹A₁

T_d

1321

As₄

Arsenic tetramer

¹A₁

T_d

1322

HCCCN

Cyanoacetylene

¹Σ

C_∞v

1323

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

1324

H₂CNCN

cyanamide, methylene

1325

HNCCNH

Ethenediimine

1326

C₃H₃N

acrylonitrile

¹A^'

C_s

1327

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

1328

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

1329

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

1330

C₂H₅CN

ethyl cyanide

¹A^'

C_s

1331

CH₅N₃

Guanidine

¹A

C₁

1332

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

1333

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

1334

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A

C₂

1335

H₂NCHCHNH₂

diaminoethylene

1336

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

1337

CH₆N₃⁺

guanidinium

¹A₁

D₃

1338

C₃H₇N

Cyclopropylamine

¹A^'

C₁

1339

CH₇N₃

triaminomethane

1340

C₄H₈

cyclobutane

¹A₁

D_2d

1341

C₂H₈N₂

Ethylenediamine

¹A_g

C_2h

1342

CH₃NHNHCH₃

dimethyl hydrazine

¹A

C₂

1343

CH₃CH(NH₂)CH₃

2-Propanamine

¹A^'

C_s

1344

N(CH₃)₃

Trimethylamine

¹A₁

C_3v

1345

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

1346

N(SiH₃)₃

trisilylamine

1347

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

1348

(CH₃)₃NH⁺

protonated trimethyl amine

1349

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

1350

K₂O₂

dipotassium dioxide

1351

C₃O

Tricarbon monoxide

¹Σ

C_∞v

1352

B₂O₂

Diboron dioxide

¹Σ_g

D_∞h

1353

ONNO

NO dimer

¹A_g

trans C2H

1354

ONNO

NO dimer

¹A₁

cis C2V

1355

S₂N₂

Disulfur dinitride

¹A_G

D_2h

1356

CO₃

Carbon trioxide

¹A₁

C_2v

1357

CO₃^--

carbonate

¹A₁^'

D_3h

1358

CS₃^--

Carbonotrithioate

1359

NO₃

Nitrogen trioxide

²A₁^'

all bonds equal

1360

NO₃

Nitrogen trioxide

²B₂

one short, two long

1361

NO₃

Nitrogen trioxide

²B₂

one long, two short

1362

NO₃^-

nitrate anion

¹A₁^'

D_3h

1363

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

1364

NO₃⁺

nitrogen trioxide cation

¹A₁^'

D_3h

1365

SO₃

Sulfur trioxide

¹A₁^'

D_3h

1366

SO₃^-

Sulfur trioxide anion

²A₁

pyramidal

1367

SO₃^-

Sulfur trioxide anion

²A₂^"

planar

1368

SO₃^--

Sulfate dianion

1369

SO₃⁺

Sulfur trioxide cation

²A₂^'

D_3h

1370

SeO₃

selenium trioxide

¹A₁^'

D_3h

1371

SeO₃

selenium trioxide

¹A₁

C_2v

1372

S₄

Sulfur tetramer

1373

S₄

Sulfur tetramer

1374

S₄

Sulfur tetramer

1375

HCO₃^-

bicarbonate anion

¹A^'

C_s

1376

HNO₃

Nitric acid

¹A^'

C_s

1377

HSO₃

Hydroxysulfonyl radical

²A

C₁

1378

C₃H₂O

Propadienal

1379

C₃H₂O

Propadienal

1380

C₂H₂O₂

Ethanedial

¹A_g

C_2h

1381

C₂H₂O₂⁺

Ethanedial cation

²A_G

C_2h

1382

H₂CO₃

Carbonic acid

¹A₁

C_2v

1383

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

1384

H₂SO₃

Sulfurous acid

¹A^'

C_s

1385

H₂SO₃

Sulfurous acid

¹A^'

C_s

1386

C₂H₃NO

Nitrosoethylene

1387

CH₃NCO

methylisocyante

1388

HOCH₂CN

cyanomethanol

1389

CH₃COO^-

acetate anion

¹A^'

eclipsed

1390

CH₃COO^-

acetate anion

offset. at

1391

CH₃NO₂

Methane, nitro-

¹A^'

C_s

1392

CH₃ONO

Methyl nitrite

¹A^'

C₁

1393

NH₂COOH

Carbamic acid

¹A^'

C_s

1394

NH₂COOH

Carbamic acid

¹A

C₁

1395

H₃BO₃

Boric acid

¹A^'

C_3h

1396

H₃AlO₃

Aluminum hydroxide

1397

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

1398

C₃H₄O

2-Propyn-1-ol

¹A^'

C_s

1399

C₃H₄O

allenol

¹A^'

C_s

1400

C₃H₄O

Cyclopropanone

¹A₁

C_2v

1401

C₃H₄O

Methylketene

¹A^'

C_s

1402

CH₂CHCHO

Acrolein

¹A^'

C_s

1403

CH₂CHCHO

Acrolein

1404

NH₂CONH₂

Urea

¹A

C₂

1405

NH₂CONH₂

Urea

¹A^'

C_s

1406

NH₂CONH₂⁺

Urea cation

²A₂

C₂

1407

NH₂CSNH₂

Thiourea

¹A

C₂

1408

C₂H₄O₂

1,3-dioxetane

¹A_g

D_2h

1409

C₂H₄O₂

1,3-dioxetane

C_2v

1410

CH₃COOH

Acetic acid

¹A^'

C_s

1411

CH₃OCHO

methyl formate

¹A^'

C_s

1412

CHOCH₂OH

hydroxy acetaldehyde

¹A^'

CS H in

1413

H₂OHCOOH

Water formic acid dimer 1

¹A

C₁

1414

H₂OHCOOH

Water formic acid dimer 2

¹A

C₁

1415

HCOOHH₂O

Formic acid water dimer

¹A

C₁

1416

HOCH₂OOH

hydroxy methyl peroxide

¹A

C₁

1417

CH₂C(OH)NH₂

1-amino vinyl alchohol

1418

CH₃C(OH)=NH

Ethaninidic acid

1419

CH₃CHNOH

Acetaldoxime

¹A^'

CS trans

1420

CH₃CONH₂

Acetamide

¹A^'

C₁

1421

CH₃CSNH₂

Ethanethioamide

1422

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1423

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1424

C₃H₅OH

Cyclopropanol

¹A

C₁

1425

C₃H₆O

2-Propen-1-ol

¹A

C₁

1426

C₃H₆O

2-Propen-1-ol

¹A^'

C_s

1427

C₃H₆O

Acetone enol

¹A^'

C_s

1428

C₃H₆O

Oxetane

¹A₁

C_2v

1429

C₃H₆O

Propylene oxide

¹A

C₁

1430

CH₃CH₂CHO

Propanal

¹A^'

C_s

1431

CH₃COCH₃

Acetone

¹A₁

C_2v

1432

CH₃COCH₃

Acetone

¹A

C₂

1433

CH₃COCH₃

Acetone

³A^"

C_s

1434

CH₃COCH₃^-

acetone anion

²A^'

C_s

1435

C₃H₆S

Thietane

¹A^'

C_s

1436

C₃H₆S

Thiirane, methyl-

¹A

C₁

1437

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1438

C₂H₆O₂

1,2-Ethanediol

¹A_g

C_2h

1439

CH₃OOCH₃

dimethylperoxide

¹A_g

C_2h

1440

CH₃OOCH₃

dimethylperoxide

¹A

C₂

1441

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1442

CH₂SHCH₂SH

1,2-Ethanedithiol

¹A_g

C_2h

1443

CH₃SSCH₃

Disulfide, dimethyl

¹A

C₂

1444

HOCH₂CH₂NH₂

monoethanolamine

¹A^'

C_s

1445

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH out

1446

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1447

C₃H₇OH

1-Propanol

¹A^'

C_s

1448

C₃H₇OH

1-Propanol

1449

CH₃CHOHCH₃

Isopropyl alcohol

¹A

C₁

1450

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1451

C₃H₇SH

1-Propanethiol

¹A^'

C_s

1452

CH₃CHSHCH₃

2-Propanethiol

¹A^'

C_s

1453

CH₃SCH₂CH₃

Ethane, (methylthio)-

¹A^'

C_s

1454

H₂OCH₃OCH₃

water dimethylether dimer

¹A

C₁

1455

Li₂F₂

Lithium fluoride dimer

1456

Na₂Cl₂

Disodium dichloride

¹A_g

C_2h

1457

C₂F₂

difluoroacetylene

¹Σ_g

D_∞h

1458

C₂Cl₂

dichloroacetylene

¹Σ_g

C_2h

1459

C₂Cl₂⁺

dichloroacetylene cation

²Π_U

D_∞h

1460

FNO₂

Nitryl fluoride

¹A₁

C_2v

1461

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1462

ClNO₂

Nitryl chloride

¹A₁

C_2v

1463

BrONO

Bromine nitrite

¹A^'

CS trans

1464

BrONO

Bromine nitrite

¹A^'

CS cis

1465

N₂F₂

(Z)-Difluorodiazene

¹A₁

C_2v

1466

N₂F₂

Dinitrogen difluoride, (E)-

¹A_g

C_2h

1467

CF₂O

Carbonic difluoride

¹A₁

C_2v

1468

CF₂O⁺

Carbonic difluoride cation

1469

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1470

CCl₂O

Phosgene

¹A₁

C_2v

1471

Cl₂CS

Thiophosgene

¹A₁

C_2v

1472

COBr₂

Carbonic dibromide

¹A₁

C_2v

1473

BF₃

Borane, trifluoro-

¹A^'

D_3h

1474

BF₃^-

Borane, trifluoro- anion

²A₁

D_3h

1475

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1476

BF₃⁺

boron trifluoride cation

²A₂^'

D_3h

1477

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1478

BF₃⁺

boron trifluoride cation

1479

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1480

BClF₂

Chlorodifluoroborane

1481

AlF₂Cl

Aluminum chloride difluoride

¹A₁

C_2v

1482

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1483

AlFCl₂

Aluminum dichloride fluoride

¹A₁

C_2v

1484

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1485

BCl₃⁺

Boron Trichloride cation

1486

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1487

AlCl₃

Aluminum trichloride

¹A₁^'

D_3h

1488

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1489

BBr₃

Boron tribromide

¹A₁^'

D_3h

1490

ClO₃^-

chlorate anion

¹A₁

C_3v

1491

CF₃

Trifluoromethyl radical

²A₁

C_3v

1492

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1493

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1494

CF₂Cl

difluorochloromethyl radical

1495

CFCl₂

dichlorofluoromethyl radical

1496

CCl₃

Trichloromethyl radical

²A₁

C₃

1497

CCl₃^-

Trichloromethyl anion

¹A₁

C_3v

1498

CCl₃⁺

Trichloromethyl cation

¹A₁^'

D_3h

1499

SiCl₃

trichlorosilyl radical

²A₁

C_3v

1500

SiCl₃⁺

trichlorosilyl cation

¹A₁^'

D_3h

1501

CBr₃

tribromomethyl radical

1502

FOOF

Perfluoroperoxide

¹A

C₂

1503

ClO₂F

Chloryl fluoride

¹A^'

C_s

1504

F₂SO

Thionyl Fluoride

¹A^'

C_s

1505

ClOOCl

Dichlorine dioxide

¹A

C₂

1506

FSSF

Difluorodisulfane

¹A

C₂

1507

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1508

SOCl₂

thionyl chloride

¹A^'

C_s

1509

SSCl₂

Thiothionyl chloride

1510

SeOCl₂

selenium oxychloride

¹A^'

C_s

1511

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1512

NF₃^-

Nitrogen trifluoride anion

²A₁

C_3v

1513

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1514

NF₃⁺

Nitrogen trifluoride cation

²A₁

C_3v

1515

PF₃

Phosphorus trifluoride

¹A₁

C_3v

1516

NCl₃

nitrogen trichloride

¹A₁

C_3v

1517

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1518

PCl₃

Phosphorus trichloride

¹A₁

C_3v

1519

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1520

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1521

ClSSCl

Disulfur dichloride

¹A

C₂

1522

SF₃

Sulfur trifluoride

²A^'

C_s

1523

SF₃

Sulfur trifluoride

²B₁

C_2v

1524

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1525

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1526

BrF₃

Bromine trifluoride

¹A₁

C_2v

1527

HClO₃

Chloric Acid

¹A^'

C_s

1528

HClO₃

Chloric Acid

¹A

C₁

1529

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1530

CHF₂Cl

difluorochloromethane

¹A^'

C_s

1531

SiHF₃

trifluorosilane

1532

CHFCl₂

fluorodichloromethane

¹A^'

C_s

1533

CDCl₃

trichloromethane-d

¹A₁

C_3v

1534

CHCl₃

Chloroform

¹A₁

C_3v

1535

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1536

SiHCl₃

Trichlorosilane

¹A₁

C_3v

1537

CHFClBr

fluorochlorobromomethane

¹A

C₁

1538

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1539

CHBr₂F

dibromofluoromethane

1540

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1541

CHBr₃

bromoform

¹A₁

C_3v

1542

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1543

AsF₃H⁺

Arsenic trifluoride, protonated

1544

C₂H₂F₂

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

¹A_g

C_2h

1545

C₂H₂F₂

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

¹A₁

C_2v

1546

CH₂CF₂

Ethene, 1,1-difluoro-

¹A₁

C_2v

1547

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1548

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1549

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1550

CH₂CCl₂

Ethene, 1,1-dichloro-

¹A₁

C_2v

1551

CHClCHCl

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

¹A_g

C_2h

1552

CHClCHCl

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

¹A₁

C_2v

1553

CHBrCHBr

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

1554

CHBrCHBr

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

1555

CH₃COF

Acetyl fluoride

¹A^'

NULL

1556

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1557

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1558

CH₃COCl

Acetyl Chloride

¹A^'

C_s

1559

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1560

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1561

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1562

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

¹A

C₁

1563

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A_g

C_2h

1564

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1565

CH₃CHCl₂

Ethane, 1,1-dichloro-

¹A^'

C_s

1566

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1567

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1568

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1569

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1570

CH₂CHCH₂F

Allyl Fluoride

1571

CH₂CHCH₂F

Allyl Fluoride

1572

CH₃CHCHF

trans-1-Fluoro-1-propene

1573

C₃H₅Cl

1-Propene, 3-chloro-

¹A

C₁

1574

C₃H₅Cl

1-chloro-1-propene(E)

¹A^'

C_s

1575

C₃H₅Cl

1-chloro-1-propene(Z)

¹A^'

C_s

1576

CH₂FCH₂OH

2-fluoroethanol

1577

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1578

CH₂FCH₂CH₃

1-Fluoropropane

1579

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1580

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A^'

anti

1581

CH₂ClCH₂CH₃

Propane, 1-chloro-

¹A

gauche

1582

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1583

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1584

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1585

B₅H₉

pentaborane9

1586

C₅H₄

pentatetraene

1587

C₅H₅

cyclopentadienyl radical

²E₁^"

D_5h

1588

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1589

C₅H₅^-

cylopentadienyl anion

¹A₁^'

D_5h

1590

C₅H₆

1,3-Cyclopentadiene

¹A₁

C_2v

1591

C₅H₆

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

¹A^'

C_s

1592

C₅H₆

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

¹A^'

C_s

1593

C₅H₆

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

¹A^'

C_s

1594

C₅H₆

Bicyclo[2.1.0]pent-2-ene

¹A^'

C_s

1595

C₅H₆

Cyclopropylacetylene

¹A^'

C₁

1596

C₅H₆

Propellane

¹A₁

D_3h

1597

C₅H₇

1,3-pentadienyl radical

²B₁

C_2v

1598

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1599

C₅H₈

1,2-Butadiene, 3-methyl-

¹A₁

C_2v

1600

C₅H₈

1,2-Pentadiene

¹A^'

C₁

1601

C₅H₈

1,3-Butadiene, 2-methyl-

¹A^'

C_s

1602

C₅H₈

1,3-Pentadiene, (E)-

¹A^'

C₁

1603

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1604

C₅H₈

1,4-Pentadiene

¹A

C₂

1605

C₅H₈

1-pentyne

¹A^'

C_s

1606

C₅H₈

2,3-Pentadiene

¹A

C₁

1607

C₅H₈

Bicyclo[1.1.1]pentane

1608

C₅H₈

Cyclobutane, methylene-

¹A^'

C_s

1609

C₅H₈

Cyclopentene

¹A^'

C_s

1610

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1611

C₅H₁₀

1-Butene, 2-methyl-

¹A

C₁

1612

C₅H₁₀

2-Butene, 2-methyl-

¹A^'

C_s

1613

C₅H₁₀

2-Pentene, (E)-

¹A^'

C_s

1614

C₅H₁₀

2-Pentene, (Z)-

¹A

C₁

1615

C₅H₁₀

Cyclopentane

¹A

C₁

1616

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

¹A₁

C₁

1617

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1618

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1619

C₅H₁₁

2-Methylbut-2-yl radical

¹A

C₁

1620

C₅H₁₂

Butane, 2-methyl-

¹A

C₁

1621

C₅H₁₂

Pentane

¹A₁

C_2v

1622

C₅H₁₂

Propane, 2,2-dimethyl-

¹A₁

T_d

1623

Si(CH₃)₄

tetramethylsilane

¹A₁

T_d

1624

N₂O₃

Dinitrogen trioxide

¹A^'

C_s

1625

C₃H₂N₂

Malononitrile

¹A₁

C_s

1626

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1627

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1628

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1629

C₄H₄N

pyrrolide radical

²A₂

C_2v

1630

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1631

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1632

C₃H₄N₂

1H-Pyrazole

¹A^'

C_s

1633

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1634

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1635

C₄H₅N

(E)-2-Butenenitrile

¹A^'

C_s

1636

C₄H₅N

(Z)-2-Butenenitrile

¹A^'

C_s

1637

C₄H₅N

2H-pyrrole

¹A^'

C_s

1638

C₄H₅N

3H-pyrrole

¹A^'

C_s

1639

C₄H₅N

Cyclopropanecarbonitrile

¹A^'

C_s

1640

C₄H₅N

Pyrrole

¹A₁

C_2v

1641

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1642

C₃H₆N₂

3-Aminopropionitrile

¹A^'

C_s

1643

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1644

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1645

C₅H₈

Bicyclo[2.1.0]pentane

¹A^'

C_s

1646

C₅H₈

Spiropentane

¹A₁

D_2d

1647

C₄H₉N

Cyclobutylamine

¹A^'

C_s

1648

C₄H₉N

Pyrrolidine

¹A^'

C_s

1649

C₃H₁₀N₂

1,2-Diaminopropane

¹A

C₁

1650

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

¹A

C₁

1651

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

¹A

C₁

1652

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

¹A^'

C_s

1653

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

¹A

C₁

1654

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1655

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1656

C₃O₂

Carbon suboxide

¹A₁

C_2v

1657

C₃O₂⁺

Carbon suboxide cation

²Π_U

D_∞h

1658

B₂O₃

diboron trioxide

1659

B₂O₃

diboron trioxide

1660

CaCO₃

Calcium Carbonate

¹A₁

C_2v

1661

CaCO₃

Calcium Carbonate

¹A^'

C_s

1662

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1663

PO₄^---

phosphate

¹A₁

T_d

1664

SO₄^--

sulfate

¹A₁

T_d

1665

HOONO₂

peroxy nitric acid

¹A

C₁

1666

HSO₄^-

bisulfate anion

¹A^'

C_s

1667

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1668

CHOCOOH

oxo acetic acid

¹A^'

C_s

1669

CHOOCHO

diformyl ether

1670

H₂SO₄

Sulfuric acid

¹A

C₁

1671

H₂SeO₄

Selenic acid

¹A

C₂

1672

C₃H₃NO

Isoxazole

¹A^'

C_s

1673

C₃H₃NO

Oxazole

¹A^'

C_s

1674

C₃H₃NS

Thiazole

1675

CH₃C(O)OO

acetyl peroxy radical

¹A^'

C_s

1676

CH₃NO₃

Methyl nitrate

¹A^'

C_s

1677

H₃PO₄

Phosphoric Acid

¹A

C₃

1678

C₄H₄O

Furan

¹A₁

C₂

1679

C₄H₄O⁺

Furan cation

¹A₁

C₂

1680

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1681

C₄H₄S

Thiophene

¹A₁

C_2v

1682

C₄H₄Se

selenophene

1683

C₃H₄O₂

β–Propiolactone

¹A^'

C_s

1684

C₃H₄O₂

2-Propenoic acid

¹A^'

C_s

1685

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1686

C₃H₄O₂

propanedial

¹A

C₁

1687

C₃H₄O₂

propenalol

¹A^'

C_s

1688

HOCHCCHOH

allenediol

¹A

C₂

1689

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1690

C₂H₄O₃

trioxolane124

¹A

C₂

1691

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1692

HOCH₂COOH

Hydroxyacetic acid

¹A

C₁

1693

CH₂CHCONH₂

Acrylamide

¹A

C_s

1694

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1695

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1696

CH₅N₃S

Hydrazinecarbothioamide

¹A

C₁

1697

H₂NCH₂COOH

Glycine

¹A^'

C_s

1698

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1699

C₄H₆O

cis-2-butenal

¹A

C_s

1700

C₄H₆O

Cyclobutanone

¹A₁

C_2v

1701

C₄H₆O

Furan, 2,3-dihydro-

¹A

C₁

1702

C₄H₆O

Furan, 2,5-dihydro-

¹A₁

C_s

1703

CH₂CHOCHCH₂

Vinyl ether

¹A₁

C_2v

1704

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1705

CHOCHCHCH₃

2-Butenal

¹A^'

C_s

1706

C₄H₆S

Thiophene, 2,3-dihydro-

¹A

C₁

1707

C₄H₆S

Thiophene, 2,5-dihydro-

¹A₁

C_2v

1708

CH₂CHSCHCH₂

Divinyl sulfide

¹A

C_2v

1709

CH₂CHSCHCH₂

Divinyl sulfide

1710

C₂H₆N₂O

Urea, methyl-

¹A

C₁

1711

C₃H₆O₂

1,3-Dioxolane

¹A

C₂

1712

C₃H₆O₂

1,3-Dioxolane

¹A^'

C_s

1713

C₃H₆O₂

1,3-Dioxolane

¹A

C₁

1714

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1715

CH₃COOCH₃

methyl acetate

¹A^'

C_s

1716

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1717

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1718

CH₃SSSCH₃

dimethyl trisulfide

¹A

C₂

1719

C₃H₇NO

dimethylformamide

¹A^'

C_s

1720

C₃H₇NO

dimethylformamide

¹A

C₁

1721

C₃H₇NO

Propanamide

¹A^'

C₁

1722

C₂H₃OC₂H₅

Ethene, ethoxy-

¹A

C₁

1723

C₄H₈O

Cyclobutanol

¹A^'

C₁

1724

C₄H₈O

Furan, tetrahydro-

¹A

C₂

1725

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

¹A

C₁

1726

CH₃COCH₂CH₃

2-Butanone

¹A^'

C_s

1727

CH₃COCH₂CH₃

2-Butanone

¹A

C₁

1728

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

¹A^'

C_s

1729

CHOCH₂CH₂CH₃

Butanal

¹A^'

C_s

1730

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1731

C₃H₈O₂

1,3-Propanediol

¹A₁

C₁

1732

C₃H₈O₂

1,3-Propanediol

¹A

C₁

1733

C₃H₈O₂

Hydroperoxide, 1-methylethyl

¹A

C₁

1734

C₃H₈O₂

Methane, dimethoxy-

¹A

C₂

1735

C₃H₈O₂

Methane, dimethoxy-

¹A₁

C_2v

1736

C₃H₈O₂

Propylene glycol

¹A

C₁

1737

C₃H₈S₂

1,3-Propanedithiol

¹A₁

C₁

1738

C₄H₁₀O

1-Butanol

¹A^'

C_s

1739

C₄H₁₀O

1-Butanol

¹A

C₁

1740

C₄H₁₀O

1-Propanol, 2-methyl-

¹A

C₁

1741

C₄H₁₀O

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

¹A

C₁

1742

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A^'

C_s

1743

C₄H₁₀O

Ethanol, 1,1-dimethyl-

¹A

C₁

1744

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1745

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1746

C₄H₁₀O

Propane, 2-methoxy-

¹A^'

C_s

1747

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1748

C₂H₅SC₂H₅

Diethyl sulfide

¹A₁

C_2v

1749

C₄H₉SH

1-Butanethiol

1750

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

¹A

C₁

1751

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

¹A

C₁

1752

CH₃CH(SH)CH₂CH₃

2-Butanethiol

¹A

C₁

1753

FNO₃

Fluorine nitrate

¹A^'

C_s

1754

ClONO₂

Chlorine nitrate

¹A^'

C_s

1755

BrONO₂

Bromine nitrate

¹A^'

C_s

1756

TiCl₄

Titanium tetrachloride

¹A₁

T_d

1757

ClO₄^-

perchlorate anion

¹A₁

T_d

1758

BF₄^-

tetrafluoroboron anion

¹A₁

T_d

1759

ClFO₃

Perchloryl fluoride

¹A₁

C_s

1760

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1761

SO₂Cl₂

Sulfuryl chloride

¹A₁

C_2v

1762

F₃NO

Nitrogen trifluoride oxide

¹A₁

C_3v

1763

F₃PO

Phosphoryl fluoride

¹A₁

C_3v

1764

Cl₃PO

Phosphoryl chloride

¹A₁

C_3v

1765

CF₄

Carbon tetrafluoride

¹A₁

T_d

1766

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1767

SiF₄

Silicon tetrafluoride

¹A₁

T_d

1768

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1769

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1770

CFCl₃

Trichloromonofluoromethane

¹A₁

C_3v

1771

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1772

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1773

CCl₄

Carbon tetrachloride

¹A₁

T_d

1774

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1775

SiCl₄

Silane, tetrachloro-

¹A₁

T_d

1776

CBrCl₂F

bromodichlorofluoromethane

1777

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1778

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1779

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1780

CBr₂ClF

dibromochlorofluoromethane

1781

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1782

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1783

CBr₄

Carbon tetrabromide

¹A₁

T_d

1784

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1785

GeBr₄

Germanium tetrabromide

1786

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1787

SeF₄

Selenium tetrafluoride

1788

SCl₄

Sulfur tetrachloride

1789

C₂HF₃

Trifluoroethylene

¹A^'

C_s

1790

C₂HF₃⁺

Trifluoroethylene cation

²A^"

C_s

1791

CHClCCl₂

Trichloroethylene

¹A^'

C_s

1792

CHBrCF₂

1-Bromo-2,2-difluoroethylene

¹A^'

C_s

1793

HClO₄

perchloric acid

¹A

C_s

1794

HSO₃F

Fluorosulfonic acid

¹A

C₁

1795

CF₃OH

trifluoromethanol

¹A^'

C_s

1796

CH₂ClCCCl

1,3-dichloropropyne

1797

CHCl₂CCH

3,3-dichloropropyne

1798

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1799

CHCl₂CHO

dichloroacetaldehyde

1800

CH₃CF₃

Ethane, 1,1,1-trifluoro-

¹A₁

C_3v

1801

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1802

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1803

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1804

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

¹A^'

C_s

1805

CH₂ClCHCl₂

1,1,2-trichloroethane

¹A

C₁

1806

CH₃CCl₃

Ethane, 1,1,1-trichloro-

¹A₁

C_3v

1807

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1808

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1809

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1810

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1811

C₃H₅ClO

Oxirane, (chloromethyl)-

¹A

C₁

1812

CH₂FCH₂CH₂F

1,3-difluoropropane

1813

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

¹A

C₁

1814

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1815

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

¹A^'

C_s

1816

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

¹A

C₁

1817

CH₂CHCHClCH₃

1-Butene, 3-chloro-

¹A

C₁

1818

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1819

CH₃CClCHCH₃

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

¹A^'

C_s

1820

CH₃CClCHCH₃

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

¹A^'

C_s

1821

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

¹A

C₁

1822

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

¹A^'

C_s

1823

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

¹A^'

C_s

1824

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

¹A₁

C_3v

1825

CH₃CHClCH₂CH₃

Butane, 2-chloro-

¹A

C₁

1826

C₂H₂N₂O

Furazan

1827

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1828

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1829

C₆H₄

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

¹A_g

C_s

1830

C₆H₄

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

¹A₁

C_2v

1831

C₆H₄

Benzyne

¹A₁

C_2v

1832

C₆H₅

phenyl

²A₁

C_2v

1833

C₆H₅^-

phenyl anion

¹A₁

C_2v

1834

C₆H₆

Prismane

1835

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1836

C₆H₆

2,4-Hexadiyne

¹A₁^'

D_3h

1837

C₆H₆

2,4-Hexadiyne

¹A_1G

D_3d

1838

C₆H₆

Benzene

¹A_1g

D_6h

1839

C₆H₆

Benzvalene

¹A₁

C_2v

1840

C₆H₆

Dewar Benzene

1841

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1842

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1843

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1844

C₆H₈

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

¹A_g

C_s

1845

C₆H₈

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

¹A^'

C_2h

1846

C₆H₈

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

¹A₁

C_2v

1847

C₆H₈

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

¹A₁

C_2v

1848

C₆H₈

1,3-Cyclohexadiene

¹A

C₂

1849

C₆H₈

1,4-Cyclohexadiene

¹A_g

C_2v

1850

C₆H₈

3-Methylenecyclopentene

¹A

C₁

1851

C₆H₈

Bicyclo[2.1.1]hex-2-ene

¹A₁

C_2v

1852

C₆H₈

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

¹A_g

D_2h

1853

C₆H₈

Bicyclo[3.1.0]hex-2-ene

¹A

C₁

1854

C₆H₁₀

1,3-Hexadiene, (E)-

¹A^'

C_s

1855

C₆H₁₀

1,3-Hexadiene, (Z)-

¹A^'

C_s

1856

C₆H₁₀

1,4-Hexadiene, (E)-

¹A

C₁

1857

C₆H₁₀

1,4-Hexadiene, (Z)-

¹A

C₁

1858

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1859

C₆H₁₀

1-Butyne, 3,3-dimethyl-

¹A₁

C_3v

1860

C₆H₁₀

1-Hexyne

¹A^'

C_s

1861

C₆H₁₀

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

¹A_g

C_2h

1862

C₆H₁₀

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

¹A^'

C_s

1863

C₆H₁₀

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

¹A^'

C_s

1864

C₆H₁₀

2-Hexyne

¹A^'

C₁

1865

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1866

C₆H₁₀

cyclohexene

¹A

C₂

1867

C₆H₁₀

Cyclopentene, 1-methyl-

¹A

C₁

1868

C₆H₁₀

Cyclopentene, 3-methyl-

¹A

C₁

1869

C₆H₁₀

Cyclopentene, 4-methyl-

¹A

C₁

1870

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

¹A^'

C_s

1871

C₆H₁₂

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

¹A

C_s

1872

C₆H₁₂

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

¹A_g

C_2h

1873

C₆H₁₂

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

¹A^'

C_s

1874

C₆H₁₂

(E)-2-Hexene

¹A^'

C_s

1875

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1876

C₆H₁₂

(E)-3-methylpent-2-ene

¹A

C₁

1877

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1878

C₆H₁₂

(Z)-3-methylpent-2-ene

¹A

C₁

1879

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1880

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1881

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1882

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1883

C₆H₁₂

2,3-dimethyl-but-2-ene

¹A

C₁

1884

C₆H₁₂

3-methylenepentane

¹A

C₁

1885

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A^'

C_s

1886

C₆H₁₂

cis-1,2-dimethylcyclobutane

¹A

C₁

1887

C₆H₁₂

cis-1,3-dimethylcyclobutane

¹A₁

C_2v

1888

C₆H₁₂

Cyclohexane

¹A_1g

Chair

1889

C₆H₁₂

Cyclohexane

¹A

twist boat

1890

C₆H₁₂

Cyclopentane, methyl-

¹A

C₁

1891

C₆H₁₂

Ethylcyclobutane

¹A

C₁

1892

C₆H₁₂

hex-1-ene

¹A^'

C_s

1893

C₆H₁₄

Butane, 2,2-dimethyl-

¹A^'

C₁

1894

C₆H₁₄

Butane, 2,3-dimethyl-

¹A_g

C_2h

1895

C₆H₁₄

Hexane

¹A_g

C_2h

1896

C₆H₁₄

Pentane, 2-methyl-

¹A

C₁

1897

C₆H₁₄

Pentane, 3-methyl-

¹A^'

C_s

1898

C₄N₂

2-Butynedinitrile

¹Σ_g

D_∞h

1899

N₃P₃

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

1900

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1901

C₂H₂N₄

sym-tetrazine

¹A_g

D_2h

1902

C₃H₃N₃

1,3,5-Triazine

¹A₁^'

D_3h

1903

CH₃N₅

5-Aminotetrazole

¹A

C₁

1904

C₄H₄N₂

1,3-Diazine

¹A₁

C_2v

1905

C₄H₄N₂

Pyrazine

¹A_g

D_2h

1906

C₄H₄N₂

Pyridazine

¹A₁

C_2v

1907

C₄H₄N₂

Succinonitrile

¹A_g

C_2h

1908

C₂H₄N₄

1H-Tetrazole, 1-methyl-

¹A^'

C_s

1909

C₂H₄N₄

1H-Tetrazole, 5-methyl-

¹A^'

C₁

1910

C₂H₄N₄

2H-Tetrazole, 2-methyl-

¹A

C₁

1911

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

¹A^'

C_s

1912

C₅H₅N

Pyridine

¹A₁

C_2v

1913

B₃N₃H₆

borazine

¹A₁^'

D_3h

1914

C₆H₆

Fulvene

¹A₁

C_2v

1915

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1916

C₄H₆N₂

1H-Imidazole, 2-methyl-

¹A^'

C_s

1917

C₅H₇N

(E)-2-Pentenenitrile

¹A^'

C_s

1918

C₅H₇N

(E)-3-Pentenenitrile

¹A

C₁

1919

C₅H₇N

(Z)-2-Pentenenitrile

¹A

C₁

1920

C₅H₇N

1H-Pyrrole, 1-methyl-

¹A

C₁

1921

C₅H₇N

Cyclobutanecarbonitrile

¹A^'

C_s

1922

C₅H₉N

1,2,3,6-Tetrahydropyridine

¹A

C₁

1923

C₅H₉N

Butanenitrile, 2-methyl-

¹A

C₁

1924

C₅H₉N

Pentanenitrile

¹A^'

C_s

1925

C₅H₉N

Propanenitrile, 2,2-dimethyl-

¹A₁

C₁

1926

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1927

C₅H₁₁N

Cyclopentanamine

¹A^'

C_s

1928

C₅H₁₁N

Piperidine

¹A^'

NH equatorial

1929

C₅H₁₁N

Piperidine

¹A^'

NH axial

1930

C₄H₁₂N₂

1,2-Butanediamine

¹A

C₁

1931

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

¹A^'

C₁

1932

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1933

C₂O₄^--

oxalate anion

¹A_g

D_2h

1934

C₂O₄^--

oxalate anion

¹A₁

D_2d

1935

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1936

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1937

C₃H₂O₃

vinylene carbonate

1938

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1939

C₂H₃NO₃

Oxamic acid

¹A^'

H out

1940

C₂H₃NO₃

Oxamic acid

¹A^'

H in

1941

C₄H₄O₂

2-Oxetanone, 4-methylene-

¹A

C₁

1942

C₂H₄N₂O₂

Oxalamide

¹A_g

C_2h

1943

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1944

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1945

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1946

C₃H₄O₂S

2H-Thiete-1,1-dioxide

¹A^'

C₁

1947

C₃H₄S₃

1,3-Dithiolane-2-thione

¹A

C₁

1948

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1949

C₄H₅NO

3-Methylisoxazole

¹A

C₁

1950

C₄H₅NO

Isoxazole, 5-methyl-

¹A

C₁

1951

C₄H₅NS

4-Methylthiazole

¹A

C₁

1952

C₅H₆O

2H-Pyran

1953

C₅H₆O

2-methylfuran

¹A

C₁

1954

C₅H₆O

2-methylfuran

¹A^'

C_s

1955

C₅H₆O

3-Methylfuran

¹A^'

C_s

1956

C₅H₆O

Pentadienal

1957

C₅H₆S

Thiophene, 2-methyl-

¹A^'

C_s

1958

C₅H₆S

Thiophene, 3-methyl-

¹A^'

C_s

1959

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1960

C₄H₆O₂

2,3-Butanedione

¹A_g

C_2h

1961

C₄H₆O₂

2,3-Butanedione

¹A

C₂

1962

C₄H₆O₂

2,3-Butanedione

¹A_g

C_i

1963

C₄H₆O₂

2-Propenoic acid, methyl ester

¹A

C₁

1964

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1965

C₄H₆OS

2,3-dihydrothiophene-2-ol

¹A

C₁

1966

C₄H₆OS

2,5-dihydrothiophene-3-ol

¹A

C₁

1967

C₄H₆OS

4,5-dihydrothiophene-2-ol

¹A

C₁

1968

C₄H₆OS

4,5-dihydrothiophene-3-ol

¹A

C₁

1969

C₄H₆OS

Dihydro-2-(3H)-thiophenone

¹A

C₁

1970

C₄H₆OS

Dihydro-3-(2H)-thiophenone

¹A

C₁

1971

C₄H₆OS

Vinyl sulfoxide

¹A^'

C_s

1972

CH₆N₄S

Carbonothioic dihydrazide

¹A

C₂

1973

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_g

C_2h

1974

C₂H₆N₂O₂

(E)-Azodioxymethane

¹A_G

C_i

1975

C₂H₆N₂O₂

Dimethylnitroamine

¹A

C₁

1976

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1977

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1978

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

¹A₁

C₁

1979

C₂H₆O₃S

Sulfurous acid, dimethyl ester

¹A^'

C₁

1980

C₄H₇NO

2-Pyrrolidinone

¹A

C₁

1981

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1982

C₄H₇NO

Methacrylamide

¹A

C₁

1983

C₄H₇NO

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

¹A^'

C₁

1984

HCONH₂CN₂H₄

formamide aminomethanimine dimer

¹A

C₁

1985

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1986

C₃H₇ONO

Propyl nitrite

¹A

C₁

1987

CH₃CH(CH₃)ONO

Isopropyl nitrite

¹A

C₁

1988

CH₃CH(NH₂)COOH

Alanine

¹A

C₁

1989

CH₃NHCH₂COOH

Sarcosine

¹A

C₁

1990

NH₂CH₂CH₂COOH

β–alanine

¹A

C₁

1991

NH₂COOC₂H₅

Urethane

¹A

C₁

1992

C₅H₈O

2H-Pyran, 3,4-dihydro-

¹A

C₁

1993

C₅H₈O

Cyclopentanone

¹A

C₂

1994

C₅H₈O

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

¹A

C₁

1995

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1996

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

¹A

C₁

1997

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1998

NH₂CONHC₂H₅

Urea, ethyl-

¹A

C₁

1999

C₄H₈O₂

1,3-Dioxane

¹A^'

C_s

2000

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

¹A

C₁

2001

C₄H₈O₂

1,4-Dioxane

¹A_g

C_2h

2002

C₄H₈O₂

Ethene, 1,1-dimethoxy-

¹A₁

C_2v

2003

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

2004

C₄H₈OS

s-Ethyl thioacetate

¹A

C₁

2005

C₃H₈O₃

1,2,3-Propanetriol

¹A

C₁

2006

C₃H₈O₂S

(Methylsulfonyl)ethane

¹A

C₁

2007

C₄H₉NO

Butanamide

¹A

C₁

2008

C₄H₉NO

Propanamide, 2-methyl-

¹A

C₁

2009

C₅H₁₀O

2-Butanone, 3-methyl-

¹A

C₁

2010

C₅H₁₀O

2H-Pyran, tetrahydro-

¹A^'

C₁

2011

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

2012

C₅H₁₀O

2-Pentanone

¹A^'

C_s

2013

C₅H₁₀O

2-Pentanone

¹A

C₁

2014

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

2015

C₅H₁₀O

Cyclopentanol

¹A

C₁

2016

C₅H₁₀O

Oxetane, 3,3-dimethyl-

¹A^'

C_s

2017

C₅H₁₀O

Pentanal

¹A^'

C₁

2018

C₅H₁₀S

2H-Thiopyran, tetrahydro-

¹A^'

C_s

2019

C₅H₁₀S

3-Ethylthio-1-propene

¹A^'

C₁

2020

C₅H₁₀S

Cyclopentanethiol

¹A

C₁

2021

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

¹A

C₁

2022

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

¹A

C₁

2023

C₄H₁₀O₂

1,1-Dimethoxyethane

¹A^'

C_s

2024

C₄H₁₀O₂

1,3-Butanediol

¹A

C₁

2025

C₄H₁₀O₂

1,4-Butanediol

¹A_g

C_2h

2026

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

¹A_g

C_2h

2027

C₄H₁₀OS

Diethyl sulfoxide

¹A

C₁

2028

C₄H₁₀S₂

1,4-Butanedithiol

¹A_g

C_2h

2029

C₄H₁₁NO

Diethylhydroxylamine

¹A^'

C_s

2030

C₅H₁₂O

1-Butanol, 2-methyl-

¹A

C₁

2031

C₅H₁₂O

1-Butanol, 3-methyl-

¹A^'

C_s

2032

C₅H₁₂O

1-Pentanol

¹A^'

C_s

2033

C₅H₁₂O

2-Butanol, 3-methyl-

¹A

C₁

2034

C₅H₁₂O

2-Pentanol

¹A

C₁

2035

C₅H₁₂O

3-Pentanol

¹A

C₁

2036

C₅H₁₂O

Butane, 1-methoxy-

¹A^'

C_s

2037

C₅H₁₂O

Propane, 1-ethoxy-

¹A^'

C_s

2038

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

¹A^'

C₁

2039

C₅H₁₂S

1-Butanethiol, 2-methyl-

¹A

C₁

2040

C₅H₁₂S

1-Butanethiol, 3-methyl-

¹A^'

C₁

2041

C₅H₁₂S

1-Pentanethiol

¹A^'

C₁

2042

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

¹A^'

C₁

2043

C₅H₁₂S

2-Butanethiol, 3-methyl-

¹A

C₁

2044

C₅H₁₂S

Butane, 1-(methylthio)-

¹A^'

C_s

2045

C₅H₁₂S

Ethyl propyl sulfide

¹A^'

C_s

2046

C₅H₁₂S

Propane, 2-(ethylthio)-

¹A^'

C₁

2047

C₅H₁₂S

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

¹A^'

C₁

2048

C₄F₂

difluorobutadiyne

2049

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

2050

CF₃CN

Acetonitrile, trifluoro-

¹A₁

C_3v

2051

CF₃CN⁺

Acetonitrile, trifluoro- cation

²A^'

C_s

2052

B₂F₄

Diboron tetrafluoride

¹A_G

D_2h

2053

B₂F₄

Diboron tetrafluoride

¹A₁

D_2d

2054

B₂F₄

Diboron tetrafluoride

¹A

D₂

2055

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

2056

B₂Cl₄

Diboron tetrachloride

¹A

C₁

2057

C₂F₄

Tetrafluoroethylene

¹A_g

D_2h

2058

C₂F₄⁺

Tetrafluoroethylene cation

²B_3u

D_2h

2059

C₂ClF₃

Ethene, chlorotrifluoro-

2060

C₂Cl₄

Tetrachloroethylene

¹A_g

D_2h

2061

C₂Br₄

tetrabromoethene

2062

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

2063

SiF₅^-

silicon pentafluoride anion

2064

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

2065

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

2066

PCl₅

Phosphorus pentachloride

¹A₁^'

C_4v

2067

SF₅

Sulfur pentafluoride

²A₁

C_4v

2068

SF₅

Sulfur pentafluoride

²A^'

C_s

2069

BrF₅

bromine pentafluoride

¹A₁

C_4v

2070

ClF₅

chlorinepentafluoride

¹A₁

C_4v

2071

ClF₅

chlorinepentafluoride

¹A₁^'

D_3h

2072

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

2073

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

2074

CF₃CH₂F

1,1,1,2-tetrafluoroethane

¹A^'

C_s

2075

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

2076

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

2077

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

2078

CHCl₂CHCl₂

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

2079

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

2080

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

2081

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

¹A

C₁

2082

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

¹A^'

C_s

2083

C₄H₈Cl₂

1,4-Dichlorobutane

¹A_g

C_2h

2084

C₄H₈Cl₂

Butane, 1,2-dichloro-

¹A

C₁

2085

C₄H₈Cl₂

Butane, 1,3-dichloro-

¹A

C₁

2086

C₄H₈Cl₂

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

¹A

C₂

2087

C₄H₈Cl₂

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

¹A_g

C_i

2088

C₄H₉ClO

1-Chloro-2-ethoxyethane

¹A^'

C_s

2089

C₅H₁₁Cl

Pentane, 1-chloro-

¹A^'

C_s

2090

C₄H₈O₂

Butanoic acid

¹A

C₁

2091

C₆H₅CH₂

benzyl radical

²B₁

C_s

2092

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

2093

C₇H₇

cycloheptatrienyl radical

²A^"

C_s

2094

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

2095

C₆H₅CH₃

toluene

¹A^'

C_s

2096

C₇H₈

Norbornadiene

¹A₁

C_2v

2097

C₇H₁₂

Norbornane

¹A₁

C_2v

2098

C₇H₁₄

cycloheptane

¹A

C₂

2099

C₇H₁₆

2-methylhexane

¹A

C₁

2100

C₇H₁₆

3-methylhexane

¹A

C₁

2101

C₇H₁₆

heptane

¹A₁

C_2v

2102

CH(CN)₃

tricyanomethane

2103

HN=C=C(CN)₂

Dicyanoketenimine

2104

C₆H₇N

2-Methylpyridine

¹A^'

C_s

2105

C₆H₅NH₂

aniline

¹A^'

C_s

2106

C₆H₁₃N

2-Methylpiperidine

¹A

C₁

2107

C₆H₁₃N

cyclohexanamine

¹A

C₁

2108

C₆H₁₅N

triethylamine

¹A

C₃

2109

N₂O₅

Dinitrogen pentoxide

¹A^'

C_s

2110

N₂O₅

Dinitrogen pentoxide

C₂

2111

C₄H₂O₃

Maleic Anhydride

¹A₁

C_2v

2112

C₅H₄O₂

4-Cyclopentene-1,3-dione

¹A₁

C_2v

2113

C₅H₄O₂

furfural

¹A^'

OCCO cis

2114

C₅H₄O₂

furfural

¹A^'

OCCO trans

2115

C₆H₅O

phenoxy radical

²B₁

C_2v

2116

C₅H₅NO

2(1H)-Pyridinone

¹A^'

C_s

2117

C₅H₅NO

2(3H)-Pyridinone

¹A

C_s

2118

C₅H₅NO

2(5H)-Pyridinone

¹A^'

C_s

2119

C₅H₅NO

2-Pyridinol

¹A^'

C_s

2120

C₅H₅NO

3(2H)-Pyridinone

¹A^'

C_s

2121

C₅H₅NO

3(4H)-Pyridinone

¹A^'

C₁

2122

C₅H₅NO

3(6H)-Pyridinone

¹A^'

C_s

2123

C₅H₅NO

3-Pyridinol

¹A^'

C_s

2124

C₅H₅NO

4(1H)-Pryidinone

¹A^'

C_s

2125

C₅H₅NO

4(3H)-Pryidinone

¹A^'

C_s

2126

C₅H₅NO

4-Pyridinol

¹A^'

C_s

2127

C₆H₅OH

phenol

¹A^'

C_s

2128

C₆H₆O

2,4-Cyclohexadienone

¹A

C_s

2129

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

2130

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

2131

C₅H₈O₂

Acetylacetone

¹A

C₂

2132

C₇H₁₀

Norbornene

2133

C₆H₁₀O

cyclohexanone

¹A^'

C_s

2134

C₆H₁₂O

Oxepane

2135

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

2136

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

2137

F₂CCCF₂

tetrafluoroallene

2138

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

2139

CF₃COCl

trifluoroacetyl chloride

¹A^'

C_s

2140

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

2141

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

2142

SeF₆

Selenium hexafluoride

¹A_1G

O_h

2143

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

2144

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

2145

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

¹A

C₁

2146

CF₃CHCl₂

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

¹A^'

C_s

2147

C₆H₅F

Fluorobenzene

¹A₁

C_2v

2148

C₆H₅Cl

chlorobenzene

¹A₁

C_2v

2149

C₆H₅Br

bromobenzene

¹A₁

C_2v

2150

C₈H₆

Calicene

¹A₁

C_2v

2151

C₆H₅CCH

phenylacetylene

¹A₁

C_2v

2152

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

2153

C₈H₆

Pentalene

¹A_g

C_2h

2154

C₆H₅CHCH₂

Styrene

¹A^'

C_s

2155

C₈H₈

cubane

¹A_1G

O_h

2156

C₈H₈

cyclooctatetraene

¹A₁

D_2d

2157

C₆H₅CH₂CH₃

Ethylbenzene

¹A^'

C_s

2158

CH₃C₆H₄CH₃

meta-xylene

¹A^'

C_s

2159

CH₃C₆H₄CH₃

paraxylene

¹A_g

C_2h

2160

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

2161

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁

D₃

2162

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

2163

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D₃

2164

C₈H₁₈

Octane

¹A_G

C_2h

2165

C₆H₅CN

phenyl cyanide

¹A₁

C_2v

2166

C₆H₁₂N₂

Triethylenediamine

¹A₁^'

D_3h

2167

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

2168

S₄N₄

Tetrasulfur tetranitride

2169

S₈

Octasulfur

¹A₁

D_4d

2170

C₆H₄O₂

parabenzoquinone

¹A_g

D_2h

2171

C₄H₄N₂O₂

Uracil

¹A^'

C_s

2172

C₆H₅CHO

benzaldehyde

¹A^'

C_s

2173

C₆H₅OCH₃

Anisole

¹A^'

C_s

2174

C₆H₁₂O₂

Methyl pivalate

¹A

C₁

2175

C₆H₁₂O₂

Hexanoic acid

¹A₁

C_s

2176

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

2177

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

2178

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

2179

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

2180

CF₂ClCF₂Cl

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

¹A_g

C_2h

2181

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

¹A^'

C_s

2182

CF₂ClCFCl₂

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

¹A

C₁

2183

C₂F₆

hexafluoroethane

¹A_1g

D_3d

2184

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

2185

C₆H₄F₂

metadifluorobenzene

¹A₁

C_2v

2186

C₆H₄F₂

orthodifluorobenzene

¹A₁

C_2v

2187

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

2188

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

2189

C₆H₄Cl₂

1,4-dichlorobenzene

2190

C₆H₅NO

nitrosobenzene

¹A^'

C_s

2191

C₉H₈

Indene

¹A^'

C_s

2192

C₉H₈

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

¹A₁

D_2d

2193

C₉H₁₂

n-propyl benzene

¹A^'

C_s

2194

C(CN)₄

tetracyanomethane

¹A₁

T_d

2195

C₅H₄N₄

purine

¹A

C_s

2196

C₈H₇N

Indole

¹A^'

C_s

2197

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

2198

C₆H₅NO₂

Nitrobenzene

¹A₁

C_2v

2199

C₆H₅COOH

benzoic acid

¹A^'

C_s

2200

CH₃COC₆H₅

acetophenone

¹A

C₁

2201

CH₃COC₆H₅

acetophenone

¹A^'

C_s

2202

C₃Cl₃N₃

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

¹A₁^'

D_3h

2203

C₃F₆

hexafluoropropene

2204

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

2205

C₈H₁₈O

1-Octanol

2206

C₁₀H₈

Azulene

¹A₁

C_2v

2207

C₁₀H₈

Azulene

¹A^'

C_s

2208

C₁₀H₈

naphthalene

¹A_g

D_2h

2209

C₁₀H₁₀

bullvalene

2210

C₁₀H₁₆

adamantane

¹A₁

T_d

2211

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

2212

C₆N₄^-

tetracyanoethylene anion

²B_2G

D_2h

2213

C₄F₆

perfluorobutadiene

¹A_g

C_2h

2214

C₄F₆

perfluorobutadiene

¹A

C₂

2215

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

¹A^'

C_s

2216

C₃F₈

perfluoropropane

¹A₁

C_2v

2217

Fe(C₅H₅)₂

ferrocene

¹A₁^'

D_5h

2218

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

2219

C₁₂H₈

Acenaphthylene

¹A₁

C_2v

2220

C₁₂H₈

biphenylene

¹A_g

D_2h

2221

C₁₂H₁₀

biphenyl

¹A

D₂

2222

C₁₂H₁₀

Heptalene

¹A

C₂

2223

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

2224

C₆F₆

hexafluorobenzene

¹A_1G

D_6h

2225

S₂F₁₀

disulphur decafluoride

2226

C₁₃H₁₀

Fluorene

2227

C₁₄H₁₀

Anthracene

¹A_g

D_2h

2228

C₁₄H₁₀

Phenanthrene

¹A₁

C_2v

2229

C₁₄H₁₄

Bibenzyl

¹A

C₂

2230

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

2231

C₆H₅COC₆H₅

benzophenone

¹A

C₂

2232

C₁₆H₁₀

Pyrene

¹A_g

D_2h

2233

C₁₉H₁₆

Triphenylmethane

¹A

C₃

2234

C₂₄H₁₂

Coronene

¹A_1G

D_6h

2235

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	K^-	Potassium atom anion	k-
2	K⁺	Potassium atom cation	k+
3	KH⁺	Potassium hydrogen cation	kh+
4	ScH⁺	Scandium monohydride cation	sch+
5	ScH₃	Scandium trihydride	sch3
6	BH₄	borohydride	bh4
7	Sn	Tin atom	sn
8	Sn⁺	Tin cation	sn+
9	GeH⁺	Germaniun monohyrdide cation	geh+
10	CH₄^-	Methane anion	ch4-
11	SnH₄	Stannane	snh4
12	Sb	Antimony atom	sb
13	SbH	Antimony monohydride	sbh
14	NH₃^-	Ammonia anion	nh3-
15	SbH₃	Stibine	sbh3
16	Cr	Chromium atom	cr
17	Te	Tellurium atom	te
18	Te⁺	Tellurium atom cation	te+
19	TeH	Telluryl radical	teh
20	H₂Te	Hydrogen Telluride	h2te
21	Mn	Manganese atom	mn
22	I	Iodine atom	iodine
23	I^-	Iodine atom anion	iodine-
24	I⁺	Iodine atom cation	iodine+
25	HI	Hydrogen iodide	hi
26	HI⁺	Hydrogen iodide cation	hi+
27	H₂I⁺	Iodonium	h2i+
28	Xe	Xenon atom	xe
29	XeH⁺	Xenon, protonated	xeh+
30	H₂Ar	H2 Ar dimer	h2ar
31	Co	Cobalt atom	cobalt
32	Ni	Nickel atom	ni
33	LiK	Lithium Potassium	lik
34	NaK	Sodium Potassium	nak
35	NaK⁺	Sodium Potassium diatomic cation	nak+
36	K₂	Potassium diatomic	k2
37	BeMg	Beryllium Magnesium	bemg
38	BAl	Boron Aluminum	bal
39	BGa	Boron Gallium	bga
40	AlGa	Aluminum Gallium	alga
41	CH₂BH	methyleneborane	ch2bh
42	C₂H₃^-	vinyl anion	c2h3-
43	CH₃BH₂	methylborane	ch3bh2
44	BP	Boron monophosphide	bp
45	GaP	Gallium monophosphide	gap
46	SbN	Antimony nitride	sbn
47	CH₃NH₂⁺	methyl amine cation	ch3nh2+
48	CH₃PH₃⁺	methyl phosphine, protonated	ch3ph3+
49	KO	Potassium monoxide	ko
50	KO⁺	Potassium monoxide cation	ko+
51	GeO⁺	Germanium monoxide cation	geo+
52	GeS	Germanium monosulfide	ges
53	TeO	Tellurium monoxide	teo
54	Te₂	Tellurium diatomic	te2
55	COH⁺	Carbon Monoxide, protonated	coh+
56	NOH	Hydroxyimidogen	noh
57	NOH⁺	O-protonated nitric oxide	noh+
58	H₂NO	nitroxide	h2no
59	CH₃O⁺	Methoxy cation	ch3o+
60	H₂CSH⁺	Thioformaldehyde, protonated	h2csh+
61	CH₃SH⁺	Methanethiol cation	ch3sh+
62	KF	Potassium Fluoride	kf
63	KCl	Potassium Chloride	kcl
64	KBr	Potassium Bromide	kbr
65	LiI	Lithium Iodide	lii
66	NaI	Sodium Iodide	nai
67	KI	Potassium Iodide	ki
68	TiCl	Titanium Monochloride	ticl
69	ZnF⁺	Zinc monofluoride cation	znf+
70	GaF⁺	Gallium monofluoride cation	gaf+
71	GaCl⁺	Gallium monochloride cation	gacl+
72	AlI	Aluminum monoiodide	ali
73	SbF	Antimony monofluoride	sbf
74	SbCl	Antimony monochloride	sbcl
75	IO	Iodine monoxide	io
76	IF	Iodine monofluoride	if
77	ICl	Iodine monochloride	icl
78	IBr	Iodine monobromide	ibr
79	I₂	Iodine diatomic	i2
80	I₂⁺	Iodine diatomic cation	i2+
81	HOI	Hypoiodous acid	hoi
82	CH₃I	methyl iodide	ch3i
83	SiH₃I	Silyl Iodide	sih3i
84	Ar₂⁺	Argon diatomic cation	ar2+
85	C₃H₃	cyclopropenyl radical	cpr
86	HCNN	diazomethyl radical	hcnn
87	HNCNH₂⁺	diiminomethane, protonated	hncnh2+
88	NCNH₃⁺	Cyanamide, protonated	ncnh3+
89	NH₂BHNH₂	diaminoborane	nh2bhnh2
90	C₂H₅NH⁺	Protonated Aziridine	c2h5nh+
91	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
92	(CH₃)₂NH₂⁺	dimethylammonium cation	dmam
93	CH₃CH₂NH₃⁺	ethylamine, protonated	pea
94	SCTe	Carbon sulfide Telluride	scte
95	SeO₂⁺	Selenium dioxide cation	seo2+
96	TeO₂	Tellurium Dioxide	teo2
97	CS₂H⁺	Carbon disulfide, protonated	cs2h+
98	HNNO	nitrosoazane	hnno
99	HNNO⁺	Nitrous oxide, N-protonated	hnno+
100	NNOH⁺	Nitrous Oxide, O-protonated	nnoh+
101	CH₂BOH	hydroxy(methylene)borane	ch2boh
102	CH₃BO	Borane, methyloxo-	ch3bo
103	CH₂NOH	formaldoxime	ch2noh
104	CH₃NO	nitrosomethane	ch3no
105	CNOH₃	1,2-oxaziridine	cnoh3
106	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
107	CH₃CHOH	1-hydroxy-ethyl radical	ch3choh
108	CH₃CHOH⁺	acetaldehyde, protonated	ch3choh+
109	ICN	Cyanogen iodide	icn
110	INO	Nitrosyl iodide	ino
111	SiF₂⁺	Silicon difluoride cation	sif2+
112	I₃^-	triiodide	i3-
113	HFCO⁺	formyl fluoride cation	hfco+
114	CHCl₂	dichloromethyl radical	chcl2
115	CH₂FI	fluoroiodomethane	ch2fi
116	CH₂ClI	chloroiodomethane	ch2cli
117	CH₂BrI	bromoiodomethane	ch2bri
118	CH₂I₂	Diiodomethane	ch2i2
119	C₂H₃I	Vinyl iodide	c2h3i
120	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
121	C₂H₅I	Ethyl iodide	c2h5i
122	KrF₂	Krypton difluoride	krf2
123	XeF₂	Xenon difluoride	xef2
124	B₄H₁₀	Tetraborane(10)	b4h10
125	B(CH₃)₃	trimethylborane	bme3
126	CH₃N₃	methyl azide	ch3n3
127	CH₃NHN₂⁺	methyl azide, protonated	ch3nhn2+
128	C₃H₇N	Azetidine	azet
129	P(CH₃)₃	trimethylphosphine	tmp
130	Li₂O₂	dilithium dioxide	li2o2
131	TeO₃	Tellurium trioxide	teo3
132	NH₂NO₂	nitramide	nh2no2
133	C₂H₂CO	cyclopropenone	c2h2co
134	HCCCHO	2-propynal	hcccho
135	H₂CS₃	thiocarbonic acid	h2cs3
136	NH₂COOH₂⁺	Carbamic acid, O-protonated	nh2cooh2+
137	NH₃COOH⁺	protonated Carbamic acid	nh3cooh+
138	CH₃COCH₂	Acetonyl radical	ch3coch2
139	HCONHCH₃	N-methylformamide	nmfa
140	CH₅N₂O⁺	urea, N-protonated	ch4n2o+
141	H₂NCOHNH₂⁺	urea, protonated	ureah+
142	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
143	Na₂F₂	Sodium Fluoride Dimer	na2f2
144	ClONO	chlorine nitrite	clono
145	AlBr₃	Aluminum Bromide	albr3
146	ClO₃	Chlorine trioxide	clo3
147	BrO₃^-	Bromate anion	bro3-
148	SiF₃	Silicon trifluoride radical	sif3
149	SiF₃⁺	Silicon trifluoride cation	sif3+
150	SbF₃	Antimony Trifluoride	sbf3
151	AsCl₃	Arsenous trichloride	ascl3
152	SbCl₃	Antimony Trichloride	sbcl3
153	AsBr₃	Arsenic tribromide	asbr3
154	NI₃	Nitrogen triiodide	ni3
155	PI₃	Phosphorus triiodide	pi3
156	IF₃	iodone trifluoride	if3
157	CHF₂I	difluoroiodomethane	chf2i
158	CHFClI	fluorochloroiodomethane	chfcli
159	CHCl₂I	dichloroiodomethane	chcl2i
160	CHI₃	Iodoform	chi3
161	C₂H₂Br₂	1,1-dibromoethene	c2h2br2
162	CH₂FCHO	Fluoroacetaldehyde	ch2fcho
163	CH₂FCH₂Cl	Ethane, 1-chloro-2-fluoro-	ch2fch2cl
164	CH₂CFCH₃	2-fluoropropene	2fpro
165	CH₂ClCH₂OH	2-Chloroethanol	ch2clch2oh
166	CH₂ClCH₂OH₂⁺	2-chloroethanol, protonated	ch2clch2oh2+
167	C₃H₉O⁺	trimethyl oxonium cation	c3h9o+
168	CH₃CCCH₂CH₃	2-Pentyne	2pentyne
169	C₂H₃N₃	1H-1,2,4-Triazole	c288880
170	CH₂CHCH₂CN	Allylcyanide	ch2chch2cn
171	C₄H₆N⁺	pyrrole, alpha-protonated	appyr
172	C₄H₆N⁺	pyrrole, protonated	ppyr
173	NH(C₂H₅)₂	diethylamine	dea
174	MgCO₃	Magnesium Carbonate	mgco3
175	BeCO₃	Beryllium Carbonate	beco3
176	C₂H₂N₂S	1,3,4-Thiadiazole	c2h2n2s
177	C₄H₁₀O⁺	1-Butanol cation	butanol1+
178	CCl₄⁺	Carbon tetrachloride cation	ccl4+
179	CF₃I	trifluoroiodomethane	cf3i
180	CCl₃I	trichloroiodomethane	ccl3i
181	CFBr₃	fluorotribromomethane	cfbr3
182	CFClBrI	fluorochlorobromoiodomethane	cfclbri
183	CF₂I₂	difluorodiiodomethane	cf2i2
184	CCl₂I₂	dichlorodiiodomethane	ccl2i2
185	CBr₃I	tribromoiododmethane	cbr3i
186	CI₄	tetraiodomethane	ci4
187	SiI₄	silicon tetraiodide	sii4
188	ClOF₃	Chlorine trifluoride oxide	clof3
189	CHClCCHCl	1,3-dichloroallene	chclcchcl
190	PF₃CH₂	phosphorane, trifluoromethylene-	pf3ch2
191	NH₃BCl₃	Amminetrichloroboron	nh3bcl3
192	CH₃CF₂CH₃	2,2-difluoropropane	ch3cf2ch3
193	CH₂ClCH₂CH₂Cl	1,3-dichloropropane	prdicl13
194	CHCl₂CH₂CH₃	1,1-dichloropropane	prdicl11
195	SiCl₂(CH₃)₂	dichlorodimethylsilane	sicl2me2
196	C₄H₉F	1-fluorobutane	butaf1
197	CH₃CHFCH₂CH₃	2-fluorobutane	butaf2
198	XeF₄	Xenon tetrafluoride	xef4
199	CF₃PH₂	phosphine, (trifluoromethyl)-	cf3ph2
200	C₆H₆	3,4-Dimethylenecyclobutene	cb34m
201	C₆H₆⁺	Benzene cation	c6h6+
202	C₅H₅N	E-2,4-pentadienenitrile	bdcn
203	Li₂CO₃	Lithium Carbonate	li2co3
204	C₄H₄O₂	2(5H)-Furanone	furanone
205	C₂H₅NO₃	Nitric acid, ethyl ester	c625581
206	C₅H₁₂S	2-Butanethiol, 2-methyl-	c1679090
207	CF₂CCl₂	difluorodichloroethylene	cf2ccl2
208	CFClCClF	trans-1,2-dichloro-1,2-difluoroethylene	cfclcclf
209	CFClCFCl	cis-1,2-dichloro-1,2-difluoroethylene	cfclcfcl
210	C₂FCl₃	fluorotrichloroethene	c2fcl3
211	SOF₄	Sulfur tetrafluoride oxide	sof4
212	SF₅⁺	pentafluoro sulfur cation	sf5+
213	SbCl₅	Antimony pentachloride	sbcl5
214	IF₅	pentafluoroiodine	if5
215	CHFClCHClF	ethane, 1,2-dichloro-1,2-difluoro-	chfclchclf
216	CHFClCHFCl	1,2-dichloro-1,2-difluoroethane RR	chfclchfcl
217	CHCl₂CHF₂	1,1-dichloro-2,2-difluoroethane	c2h2cl2f2
218	C₄H₃ClO	Furan, 2-chloro	fur2cl
219	C₄H₃ClO	Furan,3-chloro	fur3cl
220	C₇H₈	cycloheptatriene	cht
221	C₇H₈	Quadricyclane	qucy
222	C₆H₅SH	Benzenethiol	phsh
223	C₄H₈O₂S	Sulfolane	sulfolane
224	CH(C₂H₃)₃	trivinyl methane	tvm
225	C₆H₁₂O	hexanal	c6h12o
226	CF₃COO^-	trifluoro acetate anion	cf3coo-
227	PF₆	Hexafluorophosphate neutral	pf6
228	CHCl₂CClF₂	Ethane, 1,2,2-trichloro-1,1-difluoro-	chcl2cclf2
229	CCl₃CHCl₂	pentachloroethane	ccl3chcl2
230	C₈H₁₆	cyclooctane	cyclooct
231	C₄O₄^--	squarate dianion	c4o4--
232	C₅H₉NO₂	Proline	proline
233	CF₃CCl₃	1,1,1-trifluoro-2,2,2-trichloroethane	cf3ccl3
234	IF₇	Iodine heptafluoride	if7
235	C₆H₄Cl₂	1,2-dichlorobenzene	dcb12
236	C₉H₂₀	Nonane	nonane
237	C₁₀H₂₂	Decane	decane
238	Fe(CO)₅	Iron pentacarbonyl	ipc
239	B₁₂H₁₂^--	Dodecahydrododecaborate(2-)	b12h12--
240	C₁₈H₁₂	Tetracene	tetracene

count

Species

Name

file name

problem

K^-

Potassium atom anion

K⁺

Potassium atom cation

KH⁺

Potassium hydrogen cation

kh+

ScH⁺

Scandium monohydride cation

sch+

ScH₃

Scandium trihydride

sch3

BH₄

borohydride

bh4

Tin atom

Sn⁺

Tin cation

sn+

GeH⁺

Germaniun monohyrdide cation

geh+

CH₄^-

Methane anion

ch4-

SnH₄

Stannane

snh4

Antimony atom

SbH

Antimony monohydride

sbh

NH₃^-

Ammonia anion

nh3-

SbH₃

Stibine

sbh3

Chromium atom

Tellurium atom

Te⁺

Tellurium atom cation

te+

TeH

Telluryl radical

teh

H₂Te

Hydrogen Telluride

h2te

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂I⁺

Iodonium

h2i+

Xenon atom

XeH⁺

Xenon, protonated

xeh+

H₂Ar

H2 Ar dimer

h2ar

Cobalt atom

cobalt

Nickel atom

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

BeMg

Beryllium Magnesium

bemg

BAl

Boron Aluminum

bal

BGa

Boron Gallium

bga

AlGa

Aluminum Gallium

alga

CH₂BH

methyleneborane

ch2bh

C₂H₃^-

vinyl anion

c2h3-

CH₃BH₂

methylborane

ch3bh2

Boron monophosphide

GaP

Gallium monophosphide

gap

SbN

Antimony nitride

sbn

CH₃NH₂⁺

methyl amine cation

ch3nh2+

CH₃PH₃⁺

methyl phosphine, protonated

ch3ph3+

Potassium monoxide

KO⁺

Potassium monoxide cation

ko+

GeO⁺

Germanium monoxide cation

geo+

GeS

Germanium monosulfide

ges

TeO

Tellurium monoxide

teo

Te₂

Tellurium diatomic

te2

COH⁺

Carbon Monoxide, protonated

coh+

NOH

Hydroxyimidogen

noh

NOH⁺

O-protonated nitric oxide

noh+

H₂NO

nitroxide

h2no

CH₃O⁺

Methoxy cation

ch3o+

H₂CSH⁺

Thioformaldehyde, protonated

h2csh+

CH₃SH⁺

Methanethiol cation

ch3sh+

Potassium Fluoride

KCl

Potassium Chloride

kcl

KBr

Potassium Bromide

kbr

LiI

Lithium Iodide

lii

NaI

Sodium Iodide

nai

Potassium Iodide

TiCl

Titanium Monochloride

ticl

ZnF⁺

Zinc monofluoride cation

znf+

GaF⁺

Gallium monofluoride cation

gaf+

GaCl⁺

Gallium monochloride cation

gacl+

AlI

Aluminum monoiodide

ali

SbF

Antimony monofluoride

sbf

SbCl

Antimony monochloride

sbcl

Iodine monoxide

Iodine monofluoride

ICl

Iodine monochloride

icl

IBr

Iodine monobromide

ibr

I₂

Iodine diatomic

I₂⁺

Iodine diatomic cation

i2+

HOI

Hypoiodous acid

hoi

CH₃I

methyl iodide

ch3i

SiH₃I

Silyl Iodide

sih3i

Ar₂⁺

Argon diatomic cation

ar2+

C₃H₃

cyclopropenyl radical

cpr

HCNN

diazomethyl radical

hcnn

HNCNH₂⁺

diiminomethane, protonated

hncnh2+

NCNH₃⁺

Cyanamide, protonated

ncnh3+

NH₂BHNH₂

diaminoborane

nh2bhnh2

C₂H₅NH⁺

Protonated Aziridine

c2h5nh+

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

(CH₃)₂NH₂⁺

dimethylammonium cation

dmam

CH₃CH₂NH₃⁺

ethylamine, protonated

pea

SCTe

Carbon sulfide Telluride

scte

SeO₂⁺

Selenium dioxide cation

seo2+

TeO₂

Tellurium Dioxide

teo2

CS₂H⁺

Carbon disulfide, protonated

cs2h+

HNNO

nitrosoazane

hnno

HNNO⁺

Nitrous oxide, N-protonated

hnno+

100

NNOH⁺

Nitrous Oxide, O-protonated

nnoh+

101

CH₂BOH

hydroxy(methylene)borane

ch2boh

102

CH₃BO

Borane, methyloxo-

ch3bo

103

CH₂NOH

formaldoxime

ch2noh

104

CH₃NO

nitrosomethane

ch3no

105

CNOH₃

1,2-oxaziridine

cnoh3

106

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

107

CH₃CHOH

1-hydroxy-ethyl radical

ch3choh

108

CH₃CHOH⁺

acetaldehyde, protonated

ch3choh+

109

ICN

Cyanogen iodide

icn

110

INO

Nitrosyl iodide

ino

111

SiF₂⁺

Silicon difluoride cation

sif2+

112

I₃^-

triiodide

i3-

113

HFCO⁺

formyl fluoride cation

hfco+

114

CHCl₂

dichloromethyl radical

chcl2

115

CH₂FI

fluoroiodomethane

ch2fi

116

CH₂ClI

chloroiodomethane

ch2cli

117

CH₂BrI

bromoiodomethane

ch2bri

118

CH₂I₂

Diiodomethane

ch2i2

119

C₂H₃I

Vinyl iodide

c2h3i

120

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

121

C₂H₅I

Ethyl iodide

c2h5i

122

KrF₂

Krypton difluoride

krf2

123

XeF₂

Xenon difluoride

xef2

124

B₄H₁₀

Tetraborane(10)

b4h10

125

B(CH₃)₃

trimethylborane

bme3

126

CH₃N₃

methyl azide

ch3n3

127

CH₃NHN₂⁺

methyl azide, protonated

ch3nhn2+

128

C₃H₇N

Azetidine

azet

129

P(CH₃)₃

trimethylphosphine

tmp

130

Li₂O₂

dilithium dioxide

li2o2

131

TeO₃

Tellurium trioxide

teo3

132

NH₂NO₂

nitramide

nh2no2

133

C₂H₂CO

cyclopropenone

c2h2co

134

HCCCHO

2-propynal

hcccho

135

H₂CS₃

thiocarbonic acid

h2cs3

136

NH₂COOH₂⁺

Carbamic acid, O-protonated

nh2cooh2+

137

NH₃COOH⁺

protonated Carbamic acid

nh3cooh+

138

CH₃COCH₂

Acetonyl radical

ch3coch2

139

HCONHCH₃

N-methylformamide

nmfa

140

CH₅N₂O⁺

urea, N-protonated

ch4n2o+

141

H₂NCOHNH₂⁺

urea, protonated

ureah+

142

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

143

Na₂F₂

Sodium Fluoride Dimer

na2f2

144

ClONO

chlorine nitrite

clono

145

AlBr₃

Aluminum Bromide

albr3

146

ClO₃

Chlorine trioxide

clo3

147

BrO₃^-

Bromate anion

bro3-

148

SiF₃

Silicon trifluoride radical

sif3

149

SiF₃⁺

Silicon trifluoride cation

sif3+

150

SbF₃

Antimony Trifluoride

sbf3

151

AsCl₃

Arsenous trichloride

ascl3

152

SbCl₃

Antimony Trichloride

sbcl3

153

AsBr₃

Arsenic tribromide

asbr3

154

NI₃

Nitrogen triiodide

ni3

155

PI₃

Phosphorus triiodide

pi3

156

IF₃

iodone trifluoride

if3

157

CHF₂I

difluoroiodomethane

chf2i

158

CHFClI

fluorochloroiodomethane

chfcli

159

CHCl₂I

dichloroiodomethane

chcl2i

160

CHI₃

Iodoform

chi3

161

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

162

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

163

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

ch2fch2cl

164

CH₂CFCH₃

2-fluoropropene

2fpro

165

CH₂ClCH₂OH

2-Chloroethanol

ch2clch2oh

166

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

ch2clch2oh2+

167

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

168

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

169

C₂H₃N₃

1H-1,2,4-Triazole

c288880

170

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

171

C₄H₆N⁺

pyrrole, alpha-protonated

appyr

172

C₄H₆N⁺

pyrrole, protonated

ppyr

173

NH(C₂H₅)₂

diethylamine

dea

174

MgCO₃

Magnesium Carbonate

mgco3

175

BeCO₃

Beryllium Carbonate

beco3

176

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

177

C₄H₁₀O⁺

1-Butanol cation

butanol1+

178

CCl₄⁺

Carbon tetrachloride cation

ccl4+

179

CF₃I

trifluoroiodomethane

cf3i

180

CCl₃I

trichloroiodomethane

ccl3i

181

CFBr₃

fluorotribromomethane

cfbr3

182

CFClBrI

fluorochlorobromoiodomethane

cfclbri

183

CF₂I₂

difluorodiiodomethane

cf2i2

184

CCl₂I₂

dichlorodiiodomethane

ccl2i2

185

CBr₃I

tribromoiododmethane

cbr3i

186

CI₄

tetraiodomethane

ci4

187

SiI₄

silicon tetraiodide

sii4

188

ClOF₃

Chlorine trifluoride oxide

clof3

189

CHClCCHCl

1,3-dichloroallene

chclcchcl

190

PF₃CH₂

phosphorane, trifluoromethylene-

pf3ch2

191

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

192

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

193

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

194

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

195

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

196

C₄H₉F

1-fluorobutane

butaf1

197

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

198

XeF₄

Xenon tetrafluoride

xef4

199

CF₃PH₂

phosphine, (trifluoromethyl)-

cf3ph2

200

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

201

C₆H₆⁺

Benzene cation

c6h6+

202

C₅H₅N

E-2,4-pentadienenitrile

bdcn

203

Li₂CO₃

Lithium Carbonate

li2co3

204

C₄H₄O₂

2(5H)-Furanone

furanone

205

C₂H₅NO₃

Nitric acid, ethyl ester

c625581

206

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

207

CF₂CCl₂

difluorodichloroethylene

cf2ccl2

208

CFClCClF

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

cfclcclf

209

CFClCFCl

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

cfclcfcl

210

C₂FCl₃

fluorotrichloroethene

c2fcl3

211

SOF₄

Sulfur tetrafluoride oxide

sof4

212

SF₅⁺

pentafluoro sulfur cation

sf5+

213

SbCl₅

Antimony pentachloride

sbcl5

214

IF₅

pentafluoroiodine

if5

215

CHFClCHClF

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

chfclchclf

216

CHFClCHFCl

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

chfclchfcl

217

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

c2h2cl2f2

218

C₄H₃ClO

Furan, 2-chloro

fur2cl

219

C₄H₃ClO

Furan,3-chloro

fur3cl

220

C₇H₈

cycloheptatriene

cht

221

C₇H₈

Quadricyclane

qucy

222

C₆H₅SH

Benzenethiol

phsh

223

C₄H₈O₂S

Sulfolane

sulfolane

224

CH(C₂H₃)₃

trivinyl methane

tvm

225

C₆H₁₂O

hexanal

c6h12o

226

CF₃COO^-

trifluoro acetate anion

cf3coo-

227

PF₆

Hexafluorophosphate neutral

pf6

228

CHCl₂CClF₂

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

chcl2cclf2

229

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

230

C₈H₁₆

cyclooctane

cyclooct

231

C₄O₄^--

squarate dianion

c4o4--

232

C₅H₉NO₂

Proline

proline

233

CF₃CCl₃

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

cf3ccl3

234

IF₇

Iodine heptafluoride

if7

235

C₆H₄Cl₂

1,2-dichlorobenzene

dcb12

236

C₉H₂₀

Nonane

nonane

237

C₁₀H₂₂

Decane

decane

238

Fe(CO)₅

Iron pentacarbonyl

ipc

239

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

240

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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