CCCBDB List of Species with completed calculations

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

List of which calculations are completed at CCSD /cc-pVDZ

Jump to calculations not yet done

count	Species	Name	State	Conformation
1	D	Deuterium atom	¹S	K_h
2	H	Hydrogen atom	¹S	K_h
3	H^-	Hydrogen atom anion	²S	K_h
4	H⁺	Hydrogen atom cation		K_h
5	D₂	Deuterium diatomic	¹Σ_g	D_∞h
6	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
7	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
8	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
9	HD	Deuterium hydride	¹Σ_g	D_∞h
10	He	Helium atom	¹S	K_h
11	He	Helium atom
12	He^-	Helium atom anion	²S	K_h
13	He⁺	Helium atom cation	²S	K_h
14	HeH⁺	Helium hydride cation	¹Σ	C_∞v
15	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
16	Li	Lithium atom	²S	K_h
17	Li^-	Lithium atom anion	¹S	K_h
18	Li⁺	Lithium atom cation	¹S	K_h
19	Na	Sodium atom	²S	K_h
20	Na^-	Sodium atom anion	¹S	K_h
21	LiH	Lithium Hydride	¹Σ	C_∞v
22	LiH⁺	lithium hydride cation	²Σ	C_∞v
23	NaH	sodium hydride	¹Σ	C_∞v
24	NaH⁺	sodium hydride cation	²Σ	C_∞v
25	Be	Beryllium atom	¹S	K_h
26	Be⁺	Beryllium atom cation	²S	K_h
27	Mg	Magnesium atom	¹S	K_h
28	Mg^-	Magnesium atom anion	²P	K_h
29	Mg⁺	Magnesium atom cation	²S	K_h
30	Ca	Calcium atom	¹S	K_h
31	BeH	beryllium monohydride	²Σ	C_∞v
32	MgH	magnesium monohydride	²Σ	C_∞v
33	CaH	Calcium monohydride	²Σ	C_∞v
34	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
35	TiH	Titanium monohydride	⁴Φ	C_∞v
36	ZnH⁺	Zinc, protonated
37	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
38	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
39	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
40	BeH₂⁺	Beryllium dihydride cation
41	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
42	B	Boron atom	²P	K_h
43	B	Boron atom	⁴P	K_h
44	B⁺	Boron atom cation	¹S	K_h
45	Al	Aluminum atom	²P	K_h
46	Al^-	Aluminum atom anion	³P	K_h
47	Al⁺	Aluminum atom cation	¹S	K_h
48	Sc	Scandium atom	²D	K_h
49	Sc⁺	Scandium cation	³D	K_h
50	Ga	Gallium atom	²P
51	Ga^-	Gallium atom anion	³P	O_h
52	Ga⁺	Gallium atom cation	¹S
53	BH	Boron monohydride	¹Σ	C_∞v
54	BH	Boron monohydride	³Π	C_∞v
55	BH^-	boron monohydride anion	⁴Σ	C_∞v
56	AlH	aluminum monohydride	¹Σ	C_∞v
57	ScH	Scandium monohydride	¹Σ	C_∞v
58	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
59	GaH	Gallium monohydride	¹Σ	C_∞v
60	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
61	BH₂	boron dihydride	²A₁	C_2v
62	BH₂^-	boron dihydride anion	³B₁	C_2v
63	BH₂^-	boron dihydride anion	¹A₁	C_2v
64	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
65	AlH₂	aluminum dihydride	²A₁	C_2v
66	BH₃	boron trihydride	¹A₁^'	D_3h
67	BH₃⁺	boron trihydride cation	²B₂	C_2v
68	BH₃⁺	boron trihydride cation		C_2v
69	AlH₃	aluminum trihydride	¹A₁^'	D_3h
70	AlH₃^-	aluminum trihydride anion		C_3v
71	AlH₃⁺	aluminum trihydride cation	²A₁	C_2v
72	ScH₃	Scandium trihydride	¹A₁^'	D_3h
73	ScH₃	Scandium trihydride	¹A₁	C_3v
74	GaH₃	Gallium trihydride	¹A₁^'	D_3h
75	BH₄	borohydride	²B₂	C_2v
76	BH₄^-	borohydride anion	¹A₁	T_d
77	C	Carbon atom	³P₀	K_h
78	C	Carbon atom	³P₁	K_h
79	C^-	Carbon atom anion	²D	K_h
80	C⁺	Carbon atom cation	²P	K_h
81	Si	Silicon atom	³P	K_h
82	Si	Silicon atom	¹S	K_h
83	Si^-	Silicon atom anion	⁴S	K_h
84	Si⁺	Silicon atom cation	²P	K_h
85	Ge	Germanium atom	³P	K_h
86	Ge^-	Germanium anion	⁴S	K_h
87	Ge⁺	Germanium cation	²P	K_h
88	CH	Methylidyne	²Π_1/2	C_∞v
89	SiH	Silylidyne	²Π	C_∞v
90	SiH^-	silicon monohydride anion	³Σ	C_∞v
91	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
92	GeH	germylidene	²Π	C_∞v
93	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
94	CH₂	Methylene	³B₁	C_2v
95	CH₂	Methylene	³Σ_G	D_∞h
96	CH₂	Methylene	¹A₁	C_2v
97	CH₂^-	methylene anion	²B₁	C_2v
98	CH₂⁺	methylene cation	²A₁	C_2v
99	CH₂⁺	methylene cation	²Π	D_∞h
100	SiH₂	silicon dihydride	¹A₁	C_2v
101	SiH₂	silicon dihydride	³B₁	C_2v
102	GeH₂	germylene	¹A₁	C_2v
103	GeH₂^-	germylene anion	²B₁	C_2v
104	CH₃	Methyl radical	²A₁	D_3h
105	CH₃^-	methyl anion	¹A₁	C_3v
106	CH₃⁺	methyl cation	¹A₁^'	D_3h
107	SiH₃	Silyl radical	²A₁	C_3v
108	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
109	GeH₃	Germyl radical	²A₁	C_3v
110	GeH₃⁺	germyl cation	¹A₁^'	D_3h
111	CD₄	methane-d4	¹A₁	T_d
112	CH₂D₂	methane-d2	¹A₁	C_2v
113	CH₃D	methane-d	¹A₁	C_3v
114	CH₄	Methane	¹A₁	T_d
115	CH₄^-	Methane anion	²A₁	T_d
116	CH₄^-	Methane anion	²A₁	C_3v
117	CHD₃	methane-d3	¹A₁	C_3v
118	SiH₂D₂	silane-d2
119	SiH₄	Silane	¹A₁	T_d
120	GeH₄	Germane	¹A₁	T_d
121	SiH₅⁺	Silane, protonated
122	N	Nitrogen atom	⁴S	K_h
123	N^-	Nitrogen atom anion	³S	K_h
124	N⁺	Nitrogen atom cation	³P	K_h
125	P	Phosphorus atom	⁴S	K_h
126	P^-	Phosphorus atom anion	³P	K_h
127	P⁺	Phosphorus atom cation	³P	K_h
128	V	Vanadium atom	⁴F	K_h
129	V⁺	Vanadium atom cation	⁵D	K_h
130	As	Arsenic atomic	⁴S	K_h
131	As^-	Arsenic anion	³P	K_h
132	As⁺	Arsenic cation	³P	K_h
133	NH	Imidogen	³Σ^-	C_∞v
134	PH	phosphorus monohydride	³Σ^-	C_∞v
135	AsH	Arsenic monohydride	³Σ	C_∞v
136	AsH	Arsenic monohydride	¹Σ	C_∞v
137	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
138	ND₂	Amidogen-d2	²B₁	C_2v
139	NH₂	Amino radical	²B₁	C_2v
140	NH₂⁺	Amino cation	³B₁	C_2v
141	NH₂⁺	Amino cation	¹A₁	C_2v
142	PH₂	Phosphino radical	²B₁	C_2v
143	AsH₂	Arsenic dihydride	²A₁	C_2v
144	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
145	ND₃	Ammonia-d3	¹A₁	C_3v
146	NH₃	Ammonia	¹A₁	C_3v
147	NH₃^-	Ammonia anion	²A₁	C_3v
148	NH₃⁺	ammonia cation	²A₂^"	D_3h
149	PH₃	Phosphine	¹A₁	C_3v
150	PH₃⁺	Phosphine cation	²A₁	C_3v
151	AsH₃	Arsine	¹A₁	C_3v
152	AsH₃⁺	Arsine cation	²A₁	C_3v
153	AsH₄⁺	Arsonium
154	NH₄	Ammonium radical
155	NH₄⁺	ammonium cation	¹A₁	T_d
156	PH₄	Phosphoranyl radical
157	PH₄⁺	phosphonium cation
158	O	Oxygen atom	³S	K_h
159	O^-	Oxygen atom anion	²P	K_h
160	O⁺	Oxygen atom cation	⁴S	K_h
161	S	Sulfur atom	³P	K_h
162	S	Sulfur atom
163	S^-	Sulfur atom anion	²P	K_h
164	S⁺	Sulfur atom cation	⁴S	K_h
165	Se	Selenium atom	³P	K_h
166	Se^-	Selenium atom anion	²P	K_h
167	Se⁺	Selenium atom cation	⁴S	K_h
168	DO	Hydroxyl-d	²Π	C_∞v
169	OH	Hydroxyl radical	²Π	C_∞v
170	OH^-	hydroxide anion	¹Σ	C_∞v
171	OH⁺	hydoxyl cation	³Σ	C_∞v
172	DS	Mercapto-d	²Π	C_∞v
173	HS	Mercapto radical	²Π	C_∞v
174	HS^-	mercapto anion	¹Σ	C_∞v
175	HS⁺	sulfur monohydride cation	³Σ	C_∞v
176	CrH	Chromium hydride	⁶Σ	C_∞v
177	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
178	HSe	Selenium monohydride	²Π	C_∞v
179	HSe^-	selenium monohydride anion	¹Σ	C_∞v
180	HSe⁺	selenium monohydride cation	³Σ	C_∞v
181	D₂O	Deuterium oxide	¹A₁	C_2v
182	H₂O	Water	¹A₁	C_2v
183	H₂O^-	water anion	²A₁	C_2v
184	H₂O^-	water anion	²A^'	C_s
185	H₂O⁺	water cation	²B₁	C_2v
186	HDO	Water-d1	¹A₁	C_2v
187	D₂S	Hydrogen sulfide-d2	¹A₁	C_2v
188	H₂S	Hydrogen sulfide	¹A₁	C_2v
189	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
190	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
191	H₂Se	Hydrogen selenide	¹A₁	C_2v
192	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
193	H₃O⁺	hydronium cation	¹A₁	C_3v
194	H₃S⁺	Sulfonium cation	¹A₁	C_3v
195	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
196	F	Fluorine atom	²P	K_h
197	F^-	Fluorine atom anion	¹S	K_h
198	F⁺	Fluorine atom cation	³S	K_h
199	F⁺	Fluorine atom cation	¹D	K_h
200	Cl	Chlorine atom	²P	K_h
201	Cl^-	Chlorine atom anion	¹S	K_h
202	Cl⁺	Chlorine atom cation	³P	K_h
203	Cl⁺	Chlorine atom cation	¹D	K_h
204	Br	Bromine atom	²P	K_h
205	Br^-	Bromine atom anion	¹S	K_h
206	Br⁺	Bromine atom cation	³P	K_h
207	DF	Hydrofluoric acid-d	¹Σ	C_∞v
208	HF	Hydrogen fluoride	¹Σ	C_∞v
209	HF^-	hydrogen fluoride anion	²Σ	C_∞v
210	HF⁺	hydrogen fluoride cation	²Π	C_∞v
211	DCl	Hydrochloric acid-d	¹Σ	C_∞v
212	HCl	Hydrogen chloride	¹Σ	C_∞v
213	HCl^-	hydrogen chloride anion	²Σ	C_∞v
214	HCl⁺	hydrogen chloride cation	²Π	C_∞v
215	HBr	hydrogen bromide	¹Σ	C_∞v
216	HBr^-	hydrogen bromide anion	²Σ	C_∞v
217	HBr⁺	hydrogen bromide cation	²Π	C_∞v
218	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
219	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
220	Ne	Neon atom	¹S	K_h
221	Ne	Neon atom
222	Ne^-	Neon atom anion	²S	K_h
223	Ne⁺	Neon atom cation	²P	K_h
224	Ar	Argon atom	¹S	K_h
225	Ar^-	Argon atom anion	²S	K_h
226	Ar⁺	Argon atom cation	²P	K_h
227	Kr	Krypton atom	¹S	K_h
228	Kr⁺	Krypton cation	²P	K_h
229	HeLi⁺	Helium Lithium cation
230	NeH	neon hydrogen	²Σ	C_∞v
231	ArH⁺	Argon hydride cation	¹Σ	C_∞v
232	KrH⁺	Protonated Krypton	¹Σ	C_∞v
233	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
234	Li₂	Lithium diatomic	¹Σ_g	D_∞v
235	NaLi	lithium sodium	¹Σ	C_∞v
236	Na₂	Sodium diatomic	¹Σ_g	D_∞h
237	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
238	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
239	LiBe	Lithium Beryllium	²Σ	C_∞v
240	LiMg	Lithium magnesium	²Σ	C_∞v
241	NaBe	Sodium Beryllium	²Σ	C_∞v
242	NaMg	Sodium Magnesium	²Σ	C_∞v
243	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
244	Be₂	Beryllium diatomic	³Π_g	D_∞h
245	BeMg	Beryllium Magnesium	¹Σ	C_∞v
246	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
247	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
248	LiB	Lithium boride	³Π	C_∞v
249	LiAl	Lithium Aluminum
250	NaAl	Sodium aluminum	¹Σ	C_∞v
251	BeB	Beryllium monoboride	²Π	C_∞v
252	B₂	Boron diatomic	³Σ_g	D_∞h
253	B₂	Boron diatomic	¹Σ_g	D_∞h
254	B₂	Boron diatomic	⁵Σ_u	D_∞h
255	B₂⁺	Boron diatomic cation	²Π	D_∞h
256	BAl	Boron Aluminum	³Σ	C_∞v
257	BGa	Boron Gallium	³Σ	C_∞v
258	AlGa	Aluminum Gallium	³Σ	C_∞v
259	AlGa	Aluminum Gallium	¹Σ	C_∞v
260	Ga₂	Gallium diatomic	³P_iu
261	HBBH	Diborane(2)	³Σ_G	D_∞h
262	LiBH₄	Lithium borohydride	¹A₁	C_3v
263	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
264	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
265	B₂H₆	Diborane	¹A_g	D_2h
266	B₂H₆⁺	Diborane cation
267	Al₂H₆	dialane	¹A_G	D_2h
268	Ga₂H₆	digallane	¹A_G	D_2h
269	LiC	Lithium Carbide	⁴Σ	C_∞v
270	BeC	Beryllium Carbide	³Σ^-	C_∞v
271	BeC	Beryllium Carbide
272	CaC	Calcium monocarbide
273	BC	boron monocarbide	⁴Σ^-	C_∞v
274	AlC	Aluminum carbide	⁴Σ	C_∞v
275	BSi	Boron silicide	⁴Σ	C_∞v
276	BSi	Boron silicide	²Σ	C_∞v
277	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
278	C₂	Carbon diatomic	³Σ_g^-
279	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
280	SiC	silicon monocarbide	³Σ	C_∞v
281	SiC	silicon monocarbide	¹Σ	C_∞v
282	Si₂	Silicon diatomic	³Σ_g	D_∞h
283	GeC	Germanium monocarbide	¹Σ	C_∞v
284	GeC	Germanium monocarbide
285	SiGe	Silicon Germanium
286	Ge₂	Germanium diatomic	³Σ_g	D_∞h
287	C₂H	Ethynyl radical	²Σ	C_∞v
288	C₂H^-	Ethynyl anion	¹Σ	C_∞v
289	C₂H₂	Acetylene	¹Σ_g	D_∞h
290	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
291	C₂H₂⁺	acetylene cation
292	CCH₂	vinylidene	³B₂	C_2v
293	H₂CC^-	vinylidene anion
294	HCCH^-	acetylene anion
295	HCCH^-	acetylene anion
296	Si₂H₂	disilyne
297	Si₂H₂	disilyne
298	Si₂H₂	disilyne
299	Si₂H₂	disilyne
300	CH₃Li	methyl lithium	¹A₁	C_3v
301	CH₂BH	methyleneborane	¹A₁	C_2v
302	C₂H₃	vinyl	²A^'	C_s
303	C₂H₃^-	vinyl anion	¹A^'	C_s
304	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
305	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
306	C₂H₄	Ethylene	¹A_g	D_2h
307	C₂H₄^-	Ethylene anion	²A_g	C_2h
308	C₂H₄⁺	Ethylene cation	²B₃	D₂
309	Si₂H₄	Disilene
310	Si₂H₄	Disilene
311	Si₂H₄	Disilene
312	CH₃BH₂	methylborane	¹A^'	C_s
313	C₂H₅	Ethyl radical	²A^'	C_s
314	C₂H₅^-	Ethyl anion	¹A^'	C_s
315	C₂H₆	Ethane	¹A_1g	D_3d
316	C₂H₆	Ethane	¹A₁^'	D_3h
317	C₂H₆⁺	ethane cation	²B_g	C_2h
318	C₂H₆⁺	ethane cation	²A_g	C_i
319	Si₂H₆	disilane	¹E_u	D_3d
320	GeH₃CH₃	methyl germane	¹A₁	C_3v
321	C₂H₇⁺	Ethane, protonated	¹A	C₂
322	LiN	Lithium Nitride	³Σ	C_∞v
323	LiN⁺	Lithium Nitride cation	⁴Σ	C_∞v
324	LiP	Lithium monophosphide
325	LiP	Lithium monophosphide
326	BeN	Beryllium mononitride	⁴Σ	C_∞v
327	BeN	Beryllium mononitride	²Π	C_∞v
328	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
329	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
330	MgN	Magnesium Nitride
331	MgN	Magnesium Nitride
332	BP	Boron monophosphide	³Π	C_∞v
333	BP	Boron monophosphide	¹Σ	C_∞v
334	AlP	Aluminum monophosphide	³Σ	C_∞v
335	AlP	Aluminum monophosphide	³Π	C_∞v
336	AlP	Aluminum monophosphide	¹Σ	C_∞v
337	GaN	Gallium mononitride	³Π	C_∞v
338	GaN	Gallium mononitride	¹Σ	C_∞v
339	GaP	Gallium monophosphide	³Σ	C_∞v
340	GaP	Gallium monophosphide	¹Σ	C_∞v
341	GaAs	Gallium arsenide	³Π
342	GaAs	Gallium arsenide	¹Σ
343	BN	boron nitride	³Π	C_∞v
344	BN	boron nitride	¹Σ	C_∞v
345	AlN	Aluminum nitride	³Π_i	C_∞v
346	CN	Cyano radical	²Σ	C_∞v
347	CN^-	cyanide anion	¹Σ	C_∞v
348	SiP	Silicon monophosphide	²Π	C_∞v
349	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
350	N₂	Nitrogen diatomic
351	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
352	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
353	PN	Phosphorus mononitride	¹Σ	C_∞v
354	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
355	AsN	Arsenic mononitride	¹Σ	C_∞v
356	AsP	Arsenic monophosphide	¹Σ	C_∞v
357	As₂	Arsenic diatomic	¹Σ_g	D_∞h
358	HCN	Hydrogen cyanide	¹Σ	C_∞v
359	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
360	HNC⁺	hydrogen isocyanide cation
361	HCP⁺	Phosphaethyne cation
362	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
363	LiNH₂	lithium amide
364	HBNH	Boranimine	¹Σ	C_∞v
365	CNH₂	Aminomethylidyne radical	²B₂	C_2v
366	CNH₂⁺	N-protonated hydrogen isocyanide	¹A₁	C_2v
367	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
368	HCNH	methyleneazane	²A^'	CS cis
369	HCNH	methyleneazane	²A^'	CS trans
370	HCNH⁺	N-protonated HCN	¹Σ	C_∞v
371	H₂NN	Isodiazene
372	N₂H₂	(E)-diazene	¹A_g	C_2h
373	N₂H₂	(Z)-Diazene	¹A₁	C_2v
374	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
375	CH₂NH	Methanimine	¹A^'	C_s
376	CH₂NH⁺	Methanimine cation
377	CHNH₂	aminomethylene
378	CHNH₂⁺	Aminocarbene cation
379	CH₂PH	Phosphaethene	¹A^'	C_s
380	BH₂NH₂	Boranamine
381	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
382	N₂H₄	Hydrazine	¹A	C₂
383	N₂H₄⁺	hydrazine cation	²A_G	C_2h
384	CH₃NH₂	methyl amine	¹A^'	C_s
385	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
386	SiH₃NH₂	Silane, amino
387	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
388	BH₃PH₃	borane phosphine
389	BH₃NH₃	borane ammonia	¹A₁	C_3v
390	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
391	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
392	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
393	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
394	N₂H₇⁺	ammonia ammonium dimer
395	LiO	lithium oxide	²Σ	C_∞v
396	LiS	Lithium monosulfide	²Π	C_∞v
397	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
398	NaO	sodium monoxide	²Σ	C_∞v
399	NaS	Sodium sulfide	²Π	C_∞v
400	LiSe	Lithium monoselenide
401	BeO	beryllium oxide	¹Σ	C_∞v
402	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
403	CaO	Calcium monoxide	¹Σ	C_∞v
404	CaS	Calcium sulfide	¹Σ	C_∞v
405	ZnS	Zinc sulfide	¹Σ⁺	C_∞v
406	BO	boron monoxide	²Σ	C_∞v
407	ScO	Scandium monoxide	²Σ	C_∞v
408	GaO	Gallium monoxide	²Σ	C_∞v
409	GaS	Gallium monosulfide
410	CO	Carbon monoxide	¹Σ	C_∞v
411	CO	Carbon monoxide	³Π	C_∞v
412	CO^-	carbon monoxide anion	²Π	C_∞v
413	CO⁺	carbon monoxide cation	²Σ	C_∞v
414	CS	carbon monosulfide	¹Σ	C_∞v
415	SiO	Silicon monoxide	¹Σ	C_∞v
416	SiS	silicon monosulfide	¹Σ	C_∞v
417	TiO	Titanium monoxide	³Δ	C_∞v
418	CSe	Carbon monoselenide	¹Σ	C_∞v
419	GeO	Germanium monoxide	¹Σ	C_∞v
420	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
421	GeS	Germanium monosulfide	¹Σ	C_∞v
422	SiSe	Silicon Monoselenide
423	SiSe⁺	Silicon Monoselenide cation
424	GeSe	Germanium monoselenide
425	NO	Nitric oxide	²Π	C_∞v
426	NO^-	nitric oxide anion	³Σ	C_∞v
427	NO⁺	nitric oxide cation	¹Σ	C_∞v
428	NS	Mononitrogen monosulfide	²Π	C_∞v
429	NS^-	nitrogen sulfide anion	³Σ	C_∞v
430	PO	Phosphorus monoxide	²Π	C_∞v
431	PS	phosphorus sulfide	²Σ	C_∞v
432	VO	Vanadium monoxide	⁴Σ^-
433	AsO	Arsenic monoxide	²Π	C_∞v
434	NSe	Nitrogen monoselenide	²Π	C_∞v
435	AsS	Arsenic monosulfide	²Π	C_∞v
436	PSe	Phosphorus monoselenide	²Π	C_∞v
437	AsSe	Arsenic monoselenide	²Π	C_∞v
438	O₂	Oxygen diatomic	³Σ_g	D_∞h
439	O₂	Oxygen diatomic	¹Δ_g	D_∞h
440	O₂^-	oxygen diatomic anion	²Π	D_∞h
441	O₂^--	dioxygen dianion
442	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
443	SO	Sulfur monoxide	³Σ	C_∞v
444	SO	Sulfur monoxide	¹Σ	C_∞v
445	SO⁺	sulfur monoxide cation	²Π	C_∞v
446	S₂	Sulfur diatomic	³Σ_g	D_∞h
447	SeO	Selenium monoxide	³Σ	C_∞v
448	SeS	Selenium monosulfide	³Σ	C_∞v
449	Se₂	Selenium diatomic	³Σ_g	D_∞h
450	LiOH	lithium hydroxide	¹Σ	C_∞v
451	BeOH	beryllium monohydroxide	²A^'	C_s
452	BeOH	beryllium monohydroxide	²Σ	C_∞v
453	HBO	Boron hydride oxide	¹Σ	C_∞v
454	HBS	hydrogen boron sulfide	¹Σ	C_∞v
455	COH	Hydroxymethylidyne
456	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
457	HCO	Formyl radical	²A^'	C_s
458	HCO^-	formyl anion	¹A^'	C_s
459	HCO⁺	Formyl cation	¹Σ	C_∞v
460	HCS	Thioformyl radical	²A^'	C_s
461	HNO	Nitrosyl hydride	¹A^'	C_s
462	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
463	NOH	Hydroxyimidogen	³A^"	C_s
464	NOH⁺	O-protonated nitric oxide	²A^'	C_s
465	HNS	Sulfur imide	¹A^'	C_s
466	HNS^-	Sulfur imide anion	²A	C_s
467	HO₂	Hydroperoxy radical	²A^"	C_s
468	HO₂⁺	Hydroperoxy cation	³A^"	C_s
469	HSO⁺	Sulfur Monoxide, S-protonated
470	SOH	Sulfur Hydroxide
471	SOH⁺	Sulfur Monoxide, protonated
472	HS₂	Thiosulfeno radical	²A^"	C_s
473	H₂CO	Formaldehyde	¹A₁	C_2v
474	H₂CO^-	formaldehyde anion	²A^'	C_s
475	H₂CO^-	formaldehyde anion
476	H₂CO⁺	formaldehyde cation	²B₂	C_2v
477	HOCH	hydroxycarbene	¹A^'	CS trans
478	HOCH	hydroxycarbene	¹A^'	CS cis
479	H₂CS	Thioformaldehyde	¹A₁	C_2v
480	H₂CS^-	thioformaldehyde anion
481	H₂CS^-	thioformaldehyde anion
482	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
483	H₂CSe	Selenoformaldehyde
484	H₂NO	nitroxide	²B₁	C_2v
485	H₂NO	nitroxide	²A^'	C_s
486	H₂O₂	Hydrogen peroxide	¹A	C₂
487	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
488	H₂O₂⁺	Hydrogen peroxide cation	²B_g	C_2h
489	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
490	H₂OO	water oxide
491	HOSH	hydrogen thioperoxide
492	H₂S₂	Disulfane	¹A	C₂
493	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
494	H₂Se₂	hydrogen diselenide
495	CH₂OH	Hydroxymethyl radical	²A	C₁
496	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
497	CH₃O^-	methoxy anion	¹A₁	C_3v
498	CH₃O⁺	Methoxy cation	³A₁	C_3v
499	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
500	NH₂OH	hydroxylamine	¹A^'	C_s

count

Species

Name

State

Conformation

Deuterium atom

¹S

K_h

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H⁺

Hydrogen atom cation

K_h

D₂

Deuterium diatomic

¹Σ_g

D_∞h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Deuterium hydride

¹Σ_g

D_∞h

Helium atom

¹S

K_h

Helium atom

He^-

Helium atom anion

²S

K_h

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na^-

Sodium atom anion

¹S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Beryllium atom

¹S

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

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

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

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

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

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

AlH

aluminum monohydride

¹Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

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

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

AlH₃⁺

aluminum trihydride cation

²A₁

C_2v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

100

SiH₂

silicon dihydride

¹A₁

C_2v

101

SiH₂

silicon dihydride

³B₁

C_2v

102

GeH₂

germylene

¹A₁

C_2v

103

GeH₂^-

germylene anion

²B₁

C_2v

104

CH₃

Methyl radical

²A₁

D_3h

105

CH₃^-

methyl anion

¹A₁

C_3v

106

CH₃⁺

methyl cation

¹A₁^'

D_3h

107

SiH₃

Silyl radical

²A₁

C_3v

108

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

109

GeH₃

Germyl radical

²A₁

C_3v

110

GeH₃⁺

germyl cation

¹A₁^'

D_3h

111

CD₄

methane-d4

¹A₁

T_d

112

CH₂D₂

methane-d2

¹A₁

C_2v

113

CH₃D

methane-d

¹A₁

C_3v

114

CH₄

Methane

¹A₁

T_d

115

CH₄^-

Methane anion

²A₁

T_d

116

CH₄^-

Methane anion

²A₁

C_3v

117

CHD₃

methane-d3

¹A₁

C_3v

118

SiH₂D₂

silane-d2

119

SiH₄

Silane

¹A₁

T_d

120

GeH₄

Germane

¹A₁

T_d

121

SiH₅⁺

Silane, protonated

122

Nitrogen atom

⁴S

K_h

123

N^-

Nitrogen atom anion

³S

K_h

124

N⁺

Nitrogen atom cation

³P

K_h

125

Phosphorus atom

⁴S

K_h

126

P^-

Phosphorus atom anion

³P

K_h

127

P⁺

Phosphorus atom cation

³P

K_h

128

Vanadium atom

⁴F

K_h

129

V⁺

Vanadium atom cation

⁵D

K_h

130

Arsenic atomic

⁴S

K_h

131

As^-

Arsenic anion

³P

K_h

132

As⁺

Arsenic cation

³P

K_h

133

Imidogen

³Σ^-

C_∞v

134

phosphorus monohydride

³Σ^-

C_∞v

135

AsH

Arsenic monohydride

³Σ

C_∞v

136

AsH

Arsenic monohydride

¹Σ

C_∞v

137

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

138

ND₂

Amidogen-d2

²B₁

C_2v

139

NH₂

Amino radical

²B₁

C_2v

140

NH₂⁺

Amino cation

³B₁

C_2v

141

NH₂⁺

Amino cation

¹A₁

C_2v

142

PH₂

Phosphino radical

²B₁

C_2v

143

AsH₂

Arsenic dihydride

²A₁

C_2v

144

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

145

ND₃

Ammonia-d3

¹A₁

C_3v

146

NH₃

Ammonia

¹A₁

C_3v

147

NH₃^-

Ammonia anion

²A₁

C_3v

148

NH₃⁺

ammonia cation

²A₂^"

D_3h

149

PH₃

Phosphine

¹A₁

C_3v

150

PH₃⁺

Phosphine cation

²A₁

C_3v

151

AsH₃

Arsine

¹A₁

C_3v

152

AsH₃⁺

Arsine cation

²A₁

C_3v

153

AsH₄⁺

Arsonium

154

NH₄

Ammonium radical

155

NH₄⁺

ammonium cation

¹A₁

T_d

156

PH₄

Phosphoranyl radical

157

PH₄⁺

phosphonium cation

158

Oxygen atom

³S

K_h

159

O^-

Oxygen atom anion

²P

K_h

160

O⁺

Oxygen atom cation

⁴S

K_h

161

Sulfur atom

³P

K_h

162

Sulfur atom

163

S^-

Sulfur atom anion

²P

K_h

164

S⁺

Sulfur atom cation

⁴S

K_h

165

Selenium atom

³P

K_h

166

Se^-

Selenium atom anion

²P

K_h

167

Se⁺

Selenium atom cation

⁴S

K_h

168

Hydroxyl-d

²Π

C_∞v

169

Hydroxyl radical

²Π

C_∞v

170

OH^-

hydroxide anion

¹Σ

C_∞v

171

OH⁺

hydoxyl cation

³Σ

C_∞v

172

Mercapto-d

²Π

C_∞v

173

Mercapto radical

²Π

C_∞v

174

HS^-

mercapto anion

¹Σ

C_∞v

175

HS⁺

sulfur monohydride cation

³Σ

C_∞v

176

CrH

Chromium hydride

⁶Σ

C_∞v

177

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

178

HSe

Selenium monohydride

²Π

C_∞v

179

HSe^-

selenium monohydride anion

¹Σ

C_∞v

180

HSe⁺

selenium monohydride cation

³Σ

C_∞v

181

D₂O

Deuterium oxide

¹A₁

C_2v

182

H₂O

Water

¹A₁

C_2v

183

H₂O^-

water anion

²A₁

C_2v

184

H₂O^-

water anion

²A^'

C_s

185

H₂O⁺

water cation

²B₁

C_2v

186

HDO

Water-d1

¹A₁

C_2v

187

D₂S

Hydrogen sulfide-d2

¹A₁

C_2v

188

H₂S

Hydrogen sulfide

¹A₁

C_2v

189

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

190

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

191

H₂Se

Hydrogen selenide

¹A₁

C_2v

192

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

193

H₃O⁺

hydronium cation

¹A₁

C_3v

194

H₃S⁺

Sulfonium cation

¹A₁

C_3v

195

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

196

Fluorine atom

²P

K_h

197

F^-

Fluorine atom anion

¹S

K_h

198

F⁺

Fluorine atom cation

³S

K_h

199

F⁺

Fluorine atom cation

¹D

K_h

200

Chlorine atom

²P

K_h

201

Cl^-

Chlorine atom anion

¹S

K_h

202

Cl⁺

Chlorine atom cation

³P

K_h

203

Cl⁺

Chlorine atom cation

¹D

K_h

204

Bromine atom

²P

K_h

205

Br^-

Bromine atom anion

¹S

K_h

206

Br⁺

Bromine atom cation

³P

K_h

207

Hydrofluoric acid-d

¹Σ

C_∞v

208

Hydrogen fluoride

¹Σ

C_∞v

209

HF^-

hydrogen fluoride anion

²Σ

C_∞v

210

HF⁺

hydrogen fluoride cation

²Π

C_∞v

211

DCl

Hydrochloric acid-d

¹Σ

C_∞v

212

HCl

Hydrogen chloride

¹Σ

C_∞v

213

HCl^-

hydrogen chloride anion

²Σ

C_∞v

214

HCl⁺

hydrogen chloride cation

²Π

C_∞v

215

HBr

hydrogen bromide

¹Σ

C_∞v

216

HBr^-

hydrogen bromide anion

²Σ

C_∞v

217

HBr⁺

hydrogen bromide cation

²Π

C_∞v

218

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

219

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

220

Neon atom

¹S

K_h

221

Neon atom

222

Ne^-

Neon atom anion

²S

K_h

223

Ne⁺

Neon atom cation

²P

K_h

224

Argon atom

¹S

K_h

225

Ar^-

Argon atom anion

²S

K_h

226

Ar⁺

Argon atom cation

²P

K_h

227

Krypton atom

¹S

K_h

228

Kr⁺

Krypton cation

²P

K_h

229

HeLi⁺

Helium Lithium cation

230

NeH

neon hydrogen

²Σ

C_∞v

231

ArH⁺

Argon hydride cation

¹Σ

C_∞v

232

KrH⁺

Protonated Krypton

¹Σ

C_∞v

233

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

234

Li₂

Lithium diatomic

¹Σ_g

D_∞v

235

NaLi

lithium sodium

¹Σ

C_∞v

236

Na₂

Sodium diatomic

¹Σ_g

D_∞h

237

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

238

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

239

LiBe

Lithium Beryllium

²Σ

C_∞v

240

LiMg

Lithium magnesium

²Σ

C_∞v

241

NaBe

Sodium Beryllium

²Σ

C_∞v

242

NaMg

Sodium Magnesium

²Σ

C_∞v

243

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

244

Be₂

Beryllium diatomic

³Π_g

D_∞h

245

BeMg

Beryllium Magnesium

¹Σ

C_∞v

246

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

247

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

248

LiB

Lithium boride

³Π

C_∞v

249

LiAl

Lithium Aluminum

250

NaAl

Sodium aluminum

¹Σ

C_∞v

251

BeB

Beryllium monoboride

²Π

C_∞v

252

B₂

Boron diatomic

³Σ_g

D_∞h

253

B₂

Boron diatomic

¹Σ_g

D_∞h

254

B₂

Boron diatomic

⁵Σ_u

D_∞h

255

B₂⁺

Boron diatomic cation

²Π

D_∞h

256

BAl

Boron Aluminum

³Σ

C_∞v

257

BGa

Boron Gallium

³Σ

C_∞v

258

AlGa

Aluminum Gallium

³Σ

C_∞v

259

AlGa

Aluminum Gallium

¹Σ

C_∞v

260

Ga₂

Gallium diatomic

³P_iu

261

HBBH

Diborane(2)

³Σ_G

D_∞h

262

LiBH₄

Lithium borohydride

¹A₁

C_3v

263

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

264

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

265

B₂H₆

Diborane

¹A_g

D_2h

266

B₂H₆⁺

Diborane cation

267

Al₂H₆

dialane

¹A_G

D_2h

268

Ga₂H₆

digallane

¹A_G

D_2h

269

LiC

Lithium Carbide

⁴Σ

C_∞v

270

BeC

Beryllium Carbide

³Σ^-

C_∞v

271

BeC

Beryllium Carbide

272

CaC

Calcium monocarbide

273

boron monocarbide

⁴Σ^-

C_∞v

274

AlC

Aluminum carbide

⁴Σ

C_∞v

275

BSi

Boron silicide

⁴Σ

C_∞v

276

BSi

Boron silicide

²Σ

C_∞v

277

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

278

C₂

Carbon diatomic

³Σ_g^-

279

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

280

SiC

silicon monocarbide

³Σ

C_∞v

281

SiC

silicon monocarbide

¹Σ

C_∞v

282

Si₂

Silicon diatomic

³Σ_g

D_∞h

283

GeC

Germanium monocarbide

¹Σ

C_∞v

284

GeC

Germanium monocarbide

285

SiGe

Silicon Germanium

286

Ge₂

Germanium diatomic

³Σ_g

D_∞h

287

C₂H

Ethynyl radical

²Σ

C_∞v

288

C₂H^-

Ethynyl anion

¹Σ

C_∞v

289

C₂H₂

Acetylene

¹Σ_g

D_∞h

290

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

291

C₂H₂⁺

acetylene cation

292

CCH₂

vinylidene

³B₂

C_2v

293

H₂CC^-

vinylidene anion

294

HCCH^-

acetylene anion

295

HCCH^-

acetylene anion

296

Si₂H₂

disilyne

297

Si₂H₂

disilyne

298

Si₂H₂

disilyne

299

Si₂H₂

disilyne

300

CH₃Li

methyl lithium

¹A₁

C_3v

301

CH₂BH

methyleneborane

¹A₁

C_2v

302

C₂H₃

vinyl

²A^'

C_s

303

C₂H₃^-

vinyl anion

¹A^'

C_s

304

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

305

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

306

C₂H₄

Ethylene

¹A_g

D_2h

307

C₂H₄^-

Ethylene anion

²A_g

C_2h

308

C₂H₄⁺

Ethylene cation

²B₃

D₂

309

Si₂H₄

Disilene

310

Si₂H₄

Disilene

311

Si₂H₄

Disilene

312

CH₃BH₂

methylborane

¹A^'

C_s

313

C₂H₅

Ethyl radical

²A^'

C_s

314

C₂H₅^-

Ethyl anion

¹A^'

C_s

315

C₂H₆

Ethane

¹A_1g

D_3d

316

C₂H₆

Ethane

¹A₁^'

D_3h

317

C₂H₆⁺

ethane cation

²B_g

C_2h

318

C₂H₆⁺

ethane cation

²A_g

C_i

319

Si₂H₆

disilane

¹E_u

D_3d

320

GeH₃CH₃

methyl germane

¹A₁

C_3v

321

C₂H₇⁺

Ethane, protonated

¹A

C₂

322

LiN

Lithium Nitride

³Σ

C_∞v

323

LiN⁺

Lithium Nitride cation

⁴Σ

C_∞v

324

LiP

Lithium monophosphide

325

LiP

Lithium monophosphide

326

BeN

Beryllium mononitride

⁴Σ

C_∞v

327

BeN

Beryllium mononitride

²Π

C_∞v

328

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

329

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

330

MgN

Magnesium Nitride

331

MgN

Magnesium Nitride

332

Boron monophosphide

³Π

C_∞v

333

Boron monophosphide

¹Σ

C_∞v

334

AlP

Aluminum monophosphide

³Σ

C_∞v

335

AlP

Aluminum monophosphide

³Π

C_∞v

336

AlP

Aluminum monophosphide

¹Σ

C_∞v

337

GaN

Gallium mononitride

³Π

C_∞v

338

GaN

Gallium mononitride

¹Σ

C_∞v

339

GaP

Gallium monophosphide

³Σ

C_∞v

340

GaP

Gallium monophosphide

¹Σ

C_∞v

341

GaAs

Gallium arsenide

³Π

342

GaAs

Gallium arsenide

¹Σ

343

boron nitride

³Π

C_∞v

344

boron nitride

¹Σ

C_∞v

345

AlN

Aluminum nitride

³Π_i

C_∞v

346

Cyano radical

²Σ

C_∞v

347

CN^-

cyanide anion

¹Σ

C_∞v

348

SiP

Silicon monophosphide

²Π

C_∞v

349

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

350

N₂

Nitrogen diatomic

351

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

352

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

353

Phosphorus mononitride

¹Σ

C_∞v

354

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

355

AsN

Arsenic mononitride

¹Σ

C_∞v

356

AsP

Arsenic monophosphide

¹Σ

C_∞v

357

As₂

Arsenic diatomic

¹Σ_g

D_∞h

358

HCN

Hydrogen cyanide

¹Σ

C_∞v

359

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

360

HNC⁺

hydrogen isocyanide cation

361

HCP⁺

Phosphaethyne cation

362

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

363

LiNH₂

lithium amide

364

HBNH

Boranimine

¹Σ

C_∞v

365

CNH₂

Aminomethylidyne radical

²B₂

C_2v

366

CNH₂⁺

N-protonated hydrogen isocyanide

¹A₁

C_2v

367

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

368

HCNH

methyleneazane

²A^'

CS cis

369

HCNH

methyleneazane

²A^'

CS trans

370

HCNH⁺

N-protonated HCN

¹Σ

C_∞v

371

H₂NN

Isodiazene

372

N₂H₂

(E)-diazene

¹A_g

C_2h

373

N₂H₂

(Z)-Diazene

¹A₁

C_2v

374

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

375

CH₂NH

Methanimine

¹A^'

C_s

376

CH₂NH⁺

Methanimine cation

377

CHNH₂

aminomethylene

378

CHNH₂⁺

Aminocarbene cation

379

CH₂PH

Phosphaethene

¹A^'

C_s

380

BH₂NH₂

Boranamine

381

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

382

N₂H₄

Hydrazine

¹A

C₂

383

N₂H₄⁺

hydrazine cation

²A_G

C_2h

384

CH₃NH₂

methyl amine

¹A^'

C_s

385

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

386

SiH₃NH₂

Silane, amino

387

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

388

BH₃PH₃

borane phosphine

389

BH₃NH₃

borane ammonia

¹A₁

C_3v

390

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

391

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

392

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

393

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

394

N₂H₇⁺

ammonia ammonium dimer

395

LiO

lithium oxide

²Σ

C_∞v

396

LiS

Lithium monosulfide

²Π

C_∞v

397

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

398

NaO

sodium monoxide

²Σ

C_∞v

399

NaS

Sodium sulfide

²Π

C_∞v

400

LiSe

Lithium monoselenide

401

BeO

beryllium oxide

¹Σ

C_∞v

402

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

403

CaO

Calcium monoxide

¹Σ

C_∞v

404

CaS

Calcium sulfide

¹Σ

C_∞v

405

ZnS

Zinc sulfide

¹Σ⁺

C_∞v

406

boron monoxide

²Σ

C_∞v

407

ScO

Scandium monoxide

²Σ

C_∞v

408

GaO

Gallium monoxide

²Σ

C_∞v

409

GaS

Gallium monosulfide

410

Carbon monoxide

¹Σ

C_∞v

411

Carbon monoxide

³Π

C_∞v

412

CO^-

carbon monoxide anion

²Π

C_∞v

413

CO⁺

carbon monoxide cation

²Σ

C_∞v

414

carbon monosulfide

¹Σ

C_∞v

415

SiO

Silicon monoxide

¹Σ

C_∞v

416

SiS

silicon monosulfide

¹Σ

C_∞v

417

TiO

Titanium monoxide

³Δ

C_∞v

418

CSe

Carbon monoselenide

¹Σ

C_∞v

419

GeO

Germanium monoxide

¹Σ

C_∞v

420

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

421

GeS

Germanium monosulfide

¹Σ

C_∞v

422

SiSe

Silicon Monoselenide

423

SiSe⁺

Silicon Monoselenide cation

424

GeSe

Germanium monoselenide

425

Nitric oxide

²Π

C_∞v

426

NO^-

nitric oxide anion

³Σ

C_∞v

427

NO⁺

nitric oxide cation

¹Σ

C_∞v

428

Mononitrogen monosulfide

²Π

C_∞v

429

NS^-

nitrogen sulfide anion

³Σ

C_∞v

430

Phosphorus monoxide

²Π

C_∞v

431

phosphorus sulfide

²Σ

C_∞v

432

Vanadium monoxide

⁴Σ^-

433

AsO

Arsenic monoxide

²Π

C_∞v

434

NSe

Nitrogen monoselenide

²Π

C_∞v

435

AsS

Arsenic monosulfide

²Π

C_∞v

436

PSe

Phosphorus monoselenide

²Π

C_∞v

437

AsSe

Arsenic monoselenide

²Π

C_∞v

438

O₂

Oxygen diatomic

³Σ_g

D_∞h

439

O₂

Oxygen diatomic

¹Δ_g

D_∞h

440

O₂^-

oxygen diatomic anion

²Π

D_∞h

441

O₂^--

dioxygen dianion

442

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

443

Sulfur monoxide

³Σ

C_∞v

444

Sulfur monoxide

¹Σ

C_∞v

445

SO⁺

sulfur monoxide cation

²Π

C_∞v

446

S₂

Sulfur diatomic

³Σ_g

D_∞h

447

SeO

Selenium monoxide

³Σ

C_∞v

448

SeS

Selenium monosulfide

³Σ

C_∞v

449

Se₂

Selenium diatomic

³Σ_g

D_∞h

450

LiOH

lithium hydroxide

¹Σ

C_∞v

451

BeOH

beryllium monohydroxide

²A^'

C_s

452

BeOH

beryllium monohydroxide

²Σ

C_∞v

453

HBO

Boron hydride oxide

¹Σ

C_∞v

454

HBS

hydrogen boron sulfide

¹Σ

C_∞v

455

COH

Hydroxymethylidyne

456

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

457

HCO

Formyl radical

²A^'

C_s

458

HCO^-

formyl anion

¹A^'

C_s

459

HCO⁺

Formyl cation

¹Σ

C_∞v

460

HCS

Thioformyl radical

²A^'

C_s

461

HNO

Nitrosyl hydride

¹A^'

C_s

462

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

463

NOH

Hydroxyimidogen

³A^"

C_s

464

NOH⁺

O-protonated nitric oxide

²A^'

C_s

465

HNS

Sulfur imide

¹A^'

C_s

466

HNS^-

Sulfur imide anion

²A

C_s

467

HO₂

Hydroperoxy radical

²A^"

C_s

468

HO₂⁺

Hydroperoxy cation

³A^"

C_s

469

HSO⁺

Sulfur Monoxide, S-protonated

470

SOH

Sulfur Hydroxide

471

SOH⁺

Sulfur Monoxide, protonated

472

HS₂

Thiosulfeno radical

²A^"

C_s

473

H₂CO

Formaldehyde

¹A₁

C_2v

474

H₂CO^-

formaldehyde anion

²A^'

C_s

475

H₂CO^-

formaldehyde anion

476

H₂CO⁺

formaldehyde cation

²B₂

C_2v

477

HOCH

hydroxycarbene

¹A^'

CS trans

478

HOCH

hydroxycarbene

¹A^'

CS cis

479

H₂CS

Thioformaldehyde

¹A₁

C_2v

480

H₂CS^-

thioformaldehyde anion

481

H₂CS^-

thioformaldehyde anion

482

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

483

H₂CSe

Selenoformaldehyde

484

H₂NO

nitroxide

²B₁

C_2v

485

H₂NO

nitroxide

²A^'

C_s

486

H₂O₂

Hydrogen peroxide

¹A

C₂

487

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

488

H₂O₂⁺

Hydrogen peroxide cation

²B_g

C_2h

489

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

490

H₂OO

water oxide

491

HOSH

hydrogen thioperoxide

492

H₂S₂

Disulfane

¹A

C₂

493

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

494

H₂Se₂

hydrogen diselenide

495

CH₂OH

Hydroxymethyl radical

²A

C₁

496

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

497

CH₃O^-

methoxy anion

¹A₁

C_3v

498

CH₃O⁺

Methoxy cation

³A₁

C_3v

499

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

500

NH₂OH

hydroxylamine

¹A^'

C_s

501

NH₂OH⁺

Hydroxylamine cation

502

NH₃O

Ammonia Oxide

¹A₁

C_3v

503

H₂POH

Phosphinous acid

¹A₁^'

CS trans

504

H₂POH

Phosphinous acid

¹A₁^'

CS cis

505

H₃PO

Phosphine oxide

¹A₁

C_3v

506

NH₂SH

Thiohydroxylamine

507

NH₂SH

Thiohydroxylamine

508

NH₃S

sulfidoazane

509

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

510

CH₃OH

Methyl alcohol

¹A^'

C_s

511

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

512

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

513

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

514

CH₃OH⁺

Methyl alcohol cation

²A

C₁

515

CH₃SH

Methanethiol

¹A^'

C_s

516

CH₃SH⁺

Methanethiol cation

²A^"

C_s

517

SiH₃OH

silanol

518

NH₂OH₂⁺

protonated hydroxylamine

519

NH₃OH⁺

N-protonated hydroxylamine

520

H₂OH₂O

water dimer

¹A^'

C_s

521

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

522

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

523

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

524

LiF

lithium fluoride

¹Σ

C_∞v

525

LiCl

lithium chloride

¹Σ

C_∞v

526

NaF

sodium fluoride

¹Σ

C_∞v

527

NaF⁺

sodium fluoride cation

²Σ

C_∞v

528

NaCl

Sodium Chloride

¹Σ

C_∞v

529

LiBr

Lithium Bromide

¹Σ

C_∞v

530

LiF⁺

lithium fluoride cation

²Π

C_∞v

531

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

532

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

533

TiCl

Titanium Monochloride

⁴Σ

C_∞v

534

ZnF

Zinc monofluoride

²Σ

C_∞v

535

CaBr

Calcium monobromide

536

Boron monofluoride

¹Σ

C_∞v

537

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

538

AlCl

Aluminum monochloride

¹Σ

C_∞v

539

ScF

Scandium monofluoride

¹Σ

C_∞v

540

BBr

Boron monobromide

¹Σ

C_∞v

541

GaF

Gallium monofluoride

¹Σ

C_∞v

542

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

543

AlBr

Aluminum monobromide

544

GaCl

Gallium monochloride

¹Σ_G

C_∞v

545

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

546

GaBr

Gallium monobromide

547

Fluoromethylidyne

²Π

C_∞v

548

SiF

silicon monofluoride

²Π

C_∞v

549

SiF^-

silicon monofluoride anion

³Σ

C_∞v

550

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

551

SiCl

Clorosilylidyne

²Π

C_∞v

552

CBr

Carbon monobromide

²Π

C_∞v

553

GeF

Germanium monofluoride

²Π

C_∞v

554

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

555

GeCl

Germanium monochloride

²Π

C_∞v

556

GeCl⁺

Germanium monochloride cation

557

SiBr

Silicon monobromide

²Π

C_∞v

558

SiBr⁺

Silicon monobromide cation

559

NCl

nitrogen monochloride

³Σ

C_∞v

560

AsF

Arsenic monofluoride

³Σ

C_∞v

561

AsF

Arsenic monofluoride

¹Δ

C_∞v

562

NBr

nitrogen monobromide

³Σ^-

C_∞v

563

AsCl

Arsenic monochloride

³Σ

C_∞v

564

PBr

Phosphorus monobromide

565

Oxygen monofluoride

²Π

C_∞v

566

ClO

Monochlorine monoxide

²Π

C_∞v

567

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

568

Monosulfur monofluoride

²Π

C_∞v

569

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

570

SCl

sulfur monochloride

²Π

C_∞v

571

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

572

BrO

Bromine monoxide

²Π

C_∞v

573

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

574

BrO⁺

Bromine monoxide cation

575

SeF

Selenium monofluoride

²Π

C_∞v

576

SBr

Sulfur monobromide radical

577

SBr⁺

Sulfur monobromide cation

578

SeCl

Selenium monochloride

²Π

C_∞v

579

SeBr

Selenium monobromide

580

BrCl

Bromine monochloride

¹Σ

C_∞v

581

F₂

Fluorine diatomic

¹Σ_g

D_∞h

582

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

583

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

584

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

585

ClF⁺

clorine monofluoride cation

²Π

C_∞v

586

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

587

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

588

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

589

BrF

Bromine monofluoride

¹Σ

C_∞v

590

Br₂

Bromine diatomic

¹Σ_g

D_∞h

591

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

592

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

593

HCF

Fluoromethylene

¹A^'

C_s

594

HCF

Fluoromethylene

³A^"

C_s

595

HCCl

Chloromethylene

¹A^'

C_s

596

HCCl

Chloromethylene

³A^"

C_s

597

HSiF

fluorosilylene

598

HSiCl

Chlorosilylene

599

HSiBr

monobromosilylene

600

CHBr

bromomethylene

¹A^'

C_s

601

CHBr

bromomethylene

³A^"

C_s

602

HOF

Hypofluorous acid

¹A^'

C_s

603

HOCl

hypochlorous acid

¹A^'

C_s

604

HOCl⁺

hypochlorous acid cation

605

HOBr

Hypobromous acid

¹A^'

C_s

606

HOBr⁺

Hypobromous acid cation

²A^"

C_s

607

F₂H⁺

Fluorine, protonated

¹A^'

C_s

608

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

609

ClFH⁺

Chlorine fluoride, F-protonated

610

FClH⁺

Chlorine fluoride, Cl-protonated

611

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

612

CH₂Br

bromomethyl radical

²A^'

C_s

613

CH₂Br

bromomethyl radical

614

CH₂F

fluoromethyl radical

²A

C_s

615

CH₂F⁺

fluoromethyl cation

616

CH₂Cl⁺

chloromethyl cation

617

CH₂Cl

chloromethyl radical

²A^'

C_s

618

CH₂Cl

chloromethyl radical

²B₁

C_2v

619

NH₂Cl

chloramine

¹A^'

C_s

620

CH₃F⁺

methyl fluoride cation

621

CD₃F

methylfluoride-d3

¹A₁

C_3v

622

CH₃F

Methyl fluoride

¹A₁

C_3v

623

CD₃Cl

methyl chloride d3

¹A₁

C_3v

624

CH₃Cl

Methyl chloride

¹A₁

C_3v

625

CH₃Cl⁺

Methyl chloride cation

626

SiH₃F

monofluorosilane

¹A₁

C_3v

627

SiH₃Cl

chlorosilane

¹A₁

C₁

628

CH₃Br

methyl bromide

¹A₁

C_3v

629

GeH₃F

monofluorogermane

630

GeH₃Cl

monochlorogermane

631

SiH₃Br

bromosilane

¹A₁

C_3v

632

NH₃Cl⁺

protonated monochloroammonia

633

CH₃ClH⁺

methyl chloride, protonated

634

NH₄Cl

Ammonium chloride

635

LiNe⁺

Lithium Neon cation

636

Ne₂

Neon diatomic

¹Σ_g

D_∞h

637

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

638

Ar₂

Argon diatomic

¹S_g

D_∞h

639

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

640

Li₃

Lithium trimer

²B₂

C_2v

641

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

642

C₃

carbon trimer

¹Σ_g

D_∞h

643

C₃

carbon trimer

¹A₁

C_2v

644

SiC₂

Silicon dicarbide

645

C₃H₃

cyclopropenyl radical

²A^'

C_s

646

C₃H₄

cyclopropene

¹A₁

C_2v

647

CH₂CCH₂

allene

¹A₁

D_2d

648

CH₃CCH

propyne

¹A^'

C_3v

649

C₃H₅

Allyl radical

²A₂

C_2v

650

C₃H₅

Allyl radical

²A^"

C_s

651

C₃H₅⁺

Allyl cation

¹A₁

C_2v

652

CH₃CHCH

1-propenyl radical

²A^'

C_s

653

C₃H₆

Cyclopropane

¹A₁^'

D_3h

654

CH₂CHCH₃

Propene

¹A^'

C_s

655

C₃H₇

n-Propyl radical

²A^"

C₁

656

C₃H₇⁺

cyclopropane, protonated

657

CH₃CHCH₃

Isopropyl radical

²A

C₂

658

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

659

C₃H₈

Propane

¹A₁

C_2v

660

Si₃H₈

trisilane

661

LiCN

lithium cyanide

¹Σ

C*V LiCN

662

LiCN

lithium cyanide

¹A^'

C_s

663

LiCN

lithium cyanide

¹Σ

C*V LiNC

664

NaCN

Sodium Cyanide

¹Σ

C_∞v

665

NaCN

Sodium Cyanide

¹A

C_s

666

NaCN

Sodium Cyanide

¹Σ

C_∞v

667

ZnCN

Zinc monocyanide

²Σ

C_∞v

668

ZnNC

Zinc isocyanide

²Σ

C_∞v

669

AlCN

Aluminum monocyanide

670

AlNC

Aluminum isocyanide

671

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

672

CNN

Diazocarbene

673

NCN

Cyanoimidogen

³Σ_g

D_∞h

674

NCN

Cyanoimidogen

¹Σ_g

D_∞h

675

N₃

azide radical

²Π_g

D_∞h

676

N₃⁺

azide cation

³Σ_g

D_∞h

677

N₃⁺

azide cation

³Σ

C_∞v

678

HCCN

cyanomethylene

³A^"

C_s

679

HCCN

cyanomethylene

³Σ

C_∞v

680

HCCN

cyanomethylene

681

HN₃

hydrogen azide

¹A^'

C_s

682

HN₃⁺

Hydrazoic acid cation

683

HNCNH

diiminomethane

¹A

C₂

684

NH₂CN

cyanamide

¹A₁

C_2v

685

HNNNH⁺

1,2-Triazadienium

686

NH₂NN⁺

hydrazoic acid, protonated

687

CH₃CN

Acetonitrile

¹A₁

C_3v

688

CH₃CN^-

acetonitrile anion

²E

C_3v

689

CH₃CN^-

acetonitrile anion

²A^'

C_s

690

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

691

CHNCH₂

2H-Azirine

692

CHNHCH

1H-Azirine

693

H₂CCNH

Ethenimine

694

H₂CNCH

methyleneaminomethylene

695

HCCNH₂

Ethynamine

696

HCNCH₂⁺

2H-Azirine cation

697

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

698

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

699

NH₂CNH⁺

cyanamide, cn protonated

700

NH₃CN⁺

cyanamide, amine protonated

701

CH₂CHNH

vinylazine

²A^"

CS cis

702

CH₂CHNH

vinylazine

²A^"

CS trans

703

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

704

CH₃CHNH

ethanimine

¹A^'

CS NH down

705

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

706

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

707

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

708

CH₃CH₂NH₂

Ethylamine

709

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

710

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

711

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

712

Li₂O

dilithium oxide

¹Σ_g

D_∞h

713

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

714

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

715

Li₂S

dilithium sulfide

¹A₁

C_2v

716

Na₂O

disodium monoxide

¹Σ_g

Linear

717

Na₂O

disodium monoxide

¹A₁

C_2v

718

Na₂S

Sodium sulfide

719

Na₂S

Sodium sulfide

720

LiO₂

Lithium dioxide

721

NaO₂

Sodium superoxide

722

CCO

Dicarbon monoxide

³Σ

C_∞v

723

CCO

Dicarbon monoxide

¹Π

C_∞v

724

NCO

isocyanato radical

²Π

C_∞v

725

BO₂^-

Boron dioxide anion

¹Σ_g

D_∞h

726

BO₂⁺

Boron dioxide cation

³Σ_g

D_∞h

727

N₂O

Nitrous oxide

¹Σ

C_∞v

728

N₂O^-

Nitrous oxide anion

²A^'

C_s

729

NNS

Nitrogen sulfide

¹Σ

C_∞v

730

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

731

CO₂

Carbon dioxide

¹Σ_g

D_∞h

732

CO₂^-

Carbon dioxide anion

²A₁

C_2v

733

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

734

OCS

Carbonyl sulfide

¹Σ

C_∞v

735

CS₂

Carbon disulfide

¹Σ_g

D_∞h

736

CS₂^-

Carbon disulfide anion

²A₁

C_2v

737

TiO₂

Titanium dioxide

¹A₁

C_2v

738

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

739

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

740

OCSe

Carbonyl selenide

¹Σ

C_∞v

741

SCSe

Carbon sulfide selenide

742

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

743

CSe₂

Carbon diselenide

¹A₁

D_∞h

744

NO₂

Nitrogen dioxide

²A₁

C_2v

745

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

746

NSO

sulfinyl amidogen

747

SNO

Nitrogen oxide sulfide

748

AsO₂

Aresenic dioxide

²A₁

C_2v

749

O₃

Ozone

¹A₁

C_s

750

SO₂

Sulfur dioxide

¹A₁

C_2v

751

SSO

Disulfur monoxide

¹A^'

C_s

752

S₃

Sulfur trimer

¹A₁

C_2v

753

S₃

Sulfur trimer

754

S₃^-

Sulfur trimer anion

²B₁

C_2v

755

S₃⁺

Sulfur trimer cation

²B₂

C_2v

756

SeO₂

Selenium dioxide

¹A₁

C_2v

757

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

758

HCCO

ketenyl radical

²Π

C_∞v

759

HCCO

ketenyl radical

²A^"

C_s

760

HCNO

fulminic acid

¹Σ

C_∞v

761

HCNO

fulminic acid

¹A^'

C_s

762

HNCS

Isothiocyanic acid

763

HSCN

thiocyanic acid

¹A^'

C_s

764

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

765

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

766

HCOO

formate neutral radical

²A^'

C_s

767

HOCO

Hydrocarboxyl radical

¹A^'

cis

768

HOCO

Hydrocarboxyl radical

¹A^'

trans

769

O₃H⁺

protonated ozone

¹A^'

C_s

770

O₃H⁺

protonated ozone

771

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

772

C₂H₂O

Oxirene

¹A₁

C_2v

773

CH₂CO

Ketene

¹A₁

C_2v

774

CH₂CS

Thioketene

775

Be(OH)₂

Beryllium hydroxide

776

Be(OH)₂

Beryllium hydroxide

777

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

778

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

779

NH₂NO

Nitrosamide

¹A

C₁

780

H₂COO

Dioxymethyl radical

²A^'

C_s

781

H₂COO⁺

dioxymethyl cation

²A^'

C_s

782

HCOOH

Formic acid

¹A^'

C_s

783

HCOOH

Formic acid

784

H₂O₃

Hydrogen trioxide

¹A

C₂

785

HSSSH

trisulfane

¹A

C₂

786

HSSSH

trisulfane

¹A^'

C_s

787

NaOCH₃

Sodium methoxide

¹A₁

C_3v

788

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

789

BH₃CO

Borane carbonyl

¹A₁

C_3v

790

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

791

CH₂CHO

Vinyloxy radical

²A^"

C_s

792

CH₂COH⁺

ketene, protonated

793

CH₃CO

Acetyl radical

²A^'

C_s

794

CH₂NOH

formaldoxime

¹A^'

C_s

795

CH₃NO

nitrosomethane

¹A^'

C_s

796

CHONH₂

formamide

¹A^'

Planar

797

CHONH₂

formamide

¹A

Non-Planar

798

CNOH₃

1,2-oxaziridine

¹A

C₁

799

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

800

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

801

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

802

CHSNH₂

thioformamide

803

NHCHSH

Methanimidothioic acid

804

CH₂OOH

CH2OOH radical

²A

C₁

805

C₂H₄O

Ethylene oxide

¹A₁

C_2v

806

C₂H₄O⁺

ethylene oxide cation

807

CH₃CHO

Acetaldehyde

¹A^'

C_s

808

CH₃CHO⁺

acetaldehyde cation

809

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

810

C₂H₄S

Thiirane

¹A₁

C_2v

811

CH₂CHSH

Ethenethiol

812

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

813

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

814

NH₂CHOH⁺

Formamide, O-protonated

815

CH₂(OH)₂

methanediol

¹A

C₂

816

CH₃SSH

Hydrogen methyl disulfide

817

HSCH₂SH

Methanedithiol

818

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

819

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

820

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

821

CH₃CH₂O

Ethoxy radical

²A^'

C_s

822

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

823

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

824

CH₃OCH₂

methoxymethyl radical

²A

C₁

825

NH₂CH₂OH

aminomethanol

826

CH₃CH₂SH

ethanethiol

¹A^'

C_s

827

CH₃CH₂SH

ethanethiol

¹A

C₁

828

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

829

CH₃SCH₃⁺

dimethyl sulfide cation

830

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

831

CuF₂

Copper difluoride

²Π_g

D_∞h

832

CNF

iso cyanogen fluoride

¹Σ

C_∞v

833

BrCN

Cyanogen bromide

¹Σ

C_∞v

834

FBO

Boron monofluoride monoxide

835

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

836

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

837

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

838

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

839

BeBr₂

Beryllium bromide

840

CaBr₂

Calcium dibromide

841

FCO

Carbonyl fluoride

²A^'

C_s

842

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

843

ClCO

carbonyl monochloride

²A^'

C_s

844

BF₂

Boron difluoride radical

²A₁

C_2v

845

FNO

Nitrosyl fluoride

¹A^'

C_s

846

ClNO

Nitrosyl chloride

¹A^'

C_s

847

FNS

Thionitrosyl fluoride

¹A^'

C_s

848

FSN

Thiazyl fluoride

¹A^'

C_s

849

OPCl

Phosphorus oxychloride

850

BrNO

Nitrosyl bromide

¹A^'

C_s

851

CF₂

Difluoromethylene

¹A₁

D_∞h

852

CF₂

Difluoromethylene

³B₁

C_2v

853

CFCl

chlorofluoromethylene

¹A^'

C_s

854

SiF₂

Silicon difluoride

¹A₁

C_2v

855

SiF₂

Silicon difluoride

³B₁

C_2v

856

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

857

CCl₂^-

dichloromethylene anion

²B₁

C_2v

858

GeF₂

Germanium difluoride

¹A₁

C_2v

859

GeCl₂

Germanium dichloride

¹A₁

C_2v

860

CBr₂

dibromomethylene

¹A₁

C_2v

861

CBr₂

dibromomethylene

³B₁

C_2v

862

FOO⁺

Fluorine dioxide cation

863

OClO

Chlorine dioxide

²B₁

D_∞h

864

OClO^-

Chlorine dioxide anion

¹A^'

C_s

865

ClSO

Sulfur chloride oxide

²A^"

C_s

866

BrOO

Bromine dioxide

867

OBrO

Bromine dioxide radical

²B₁

C_2v

868

PF₂

Phosphorus difluoride

869

PF₂⁺

Phosphorus difluoride cation

870

FClO

chlorosyl fluoride

¹A^'

C_s

871

ClOF

Chlorine hypofluorite

¹A^'

C_s

872

SF₂

sulfur difluoride

¹A₁

C_2v

873

SF₂^-

sulfur difluoride anion

²A^'

C_s

874

SCl₂

Sulfur dichloride

¹A₁

C_2v

875

SeF₂

Selenium difluoride

876

BrOCl

Bromine hypochlorite

¹A^'

C_s

877

SeCl₂

Selenium Dichloride

878

SBr₂

Sulfur dibromide

879

SeBr₂

Selenium dibromide

880

BrOBr

Bromine oxide

¹A₁

C_2v

881

F₃^-

trifluoride anion

¹Σ_g

D_∞h

882

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

883

Br₃^-

tribromide anion

884

SFCl

Sulfur chloride fluoride

885

HCCF

Fluoroacetylene

¹Σ

C_∞v

886

HCCCl

Chloroacetylene

¹Σ

C_∞v

887

HCCBr

bromoacetylene

¹Σ

C_∞v

888

HFCO⁺

formyl fluoride cation

²A^'

C_s

889

COHCl

Formyl chloride

¹A^'

C_s

890

COHBr

Formyl bromide

¹A^'

C_s

891

CHCl₂

dichloromethyl radical

²B₁

C_2v

892

CHCl₂

dichloromethyl radical

²A^'

C_s

893

CHF₂

difluoromethyl radical

²A

C_s

894

CHF₂⁺

difluoromethyl cation

895

CHFCl

Chlorofluoromethyl radical

896

CHFCl⁺

Chlorofluoromethyl cation

897

CHCl₂⁺

dichloromethyl cation

898

CHBr₂

dibromomethyl radical

899

HOClO

Chlorous acid

¹A

C₁

900

NHF₂

difluoramine

901

NHCl₂

dichloroamine

902

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

903

SiH₂F₂

difluorosilane

904

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

905

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

906

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

907

CH₂Br₂

dibromomethane

¹A₁

C_2v

908

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

909

CH₃MgBr

Methyl Magnesium Bromide

910

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

911

CH₂FOH

fluoromethanol

912

CH₃OCl

methyl hypochlorite

¹A^'

C_s

913

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

914

CHClCH₃

1-chloroethyl radical

²A

C₁

915

C₂H₅Br

Ethyl bromide

¹A^'

C_s

916

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

917

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

918

C₄

Carbon tetramer

³Σ_g

D_∞h

919

C₄

Carbon tetramer

920

C₄H₂

Diacetylene

¹Σ_g

D_∞h

921

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

922

C₄H₄

cyclobutadiene

¹A_g

D_2h

923

C₄H₄

Tetrahedrane

924

C₄H₆

1-Methylcyclopropene

¹A

C₁

925

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

926

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

927

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

928

C₄H₈

methylcyclopropane

¹A^'

C_s

929

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

930

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

931

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

932

Li₃N

trilithium nitride

¹A^'

D_3h

933

Li₃N

trilithium nitride

¹A₁

C_3v

934

C₂N₂

Cyanogen

¹Σ_g

D_∞h

935

As₄

Arsenic tetramer

¹A₁

T_d

936

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

937

H₂CNCN

cyanamide, methylene

938

HNCCNH

Ethenediimine

939

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

940

CH₃N₃

methyl azide

¹A^'

C_s

941

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

942

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

943

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

944

C₂H₅CN

ethyl cyanide

¹A^'

C_s

945

CH₅N₃

Guanidine

¹A

C₁

946

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

947

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

948

H₂NCHCHNH₂

diaminoethylene

949

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

950

CH₆N₃⁺

guanidinium

¹A₁

D₃

951

CH₇N₃

triaminomethane

952

C₄H₈

cyclobutane

¹A₁

D_2d

953

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

954

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

955

N(SiH₃)₃

trisilylamine

956

As(CH₃)₃

trimethyl arsine

¹A₁

C_3v

957

(CH₃)₃NH⁺

protonated trimethyl amine

958

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

959

Na₂O₂

disodium dioxide

960

C₃O

Tricarbon monoxide

¹Σ

C_∞v

961

ONNO

NO dimer

¹A_g

trans C2H

962

ONNO

NO dimer

¹A₁

cis C2V

963

S₂N₂

Disulfur dinitride

¹A_G

D_2h

964

CS₃^--

Carbonotrithioate

965

NO₃^-

nitrate anion

¹A₁^'

D_3h

966

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

967

SO₃

Sulfur trioxide

¹A₁^'

D_3h

968

SO₃^--

Sulfate dianion

969

SeO₃

selenium trioxide

¹A₁^'

D_3h

970

S₄

Sulfur tetramer

971

S₄

Sulfur tetramer

972

S₄

Sulfur tetramer

973

HNO₃

Nitric acid

¹A^'

C_s

974

HSO₃

Hydroxysulfonyl radical

²A

C₁

975

NH₂NO₂

nitramide

¹A^'

C_s

976

C₃H₂O

Propadienal

977

C₃H₂O

Propadienal

978

C₂H₂O₂

Ethanedial

¹A_g

C_2h

979

H₂CO₃

Carbonic acid

¹A₁

C_2v

980

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

981

H₂SO₃

Sulfurous acid

¹A^'

C_s

982

CH₃NCO

methylisocyante

983

HOCH₂CN

cyanomethanol

984

CH₃NO₂

Methane, nitro-

¹A^'

C_s

985

NH₂COOH

Carbamic acid

¹A^'

C_s

986

NH₂COOH

Carbamic acid

¹A

C₁

987

H₃AlO₃

Aluminum hydroxide

988

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

989

CH₂CHCHO

Acrolein

¹A^'

C_s

990

CH₂CHCHO

Acrolein

991

NH₂CONH₂

Urea

¹A

C₂

992

NH₂CONH₂

Urea

¹A₁

C_2v

993

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

994

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

995

CH₃COCH₂

Acetonyl radical

²A^"

C_s

996

CH₂C(OH)NH₂

1-amino vinyl alchohol

997

CH₃C(OH)=NH

Ethaninidic acid

998

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

999

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1000

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1001

CH₃CSNH₂

Ethanethioamide

1002

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1003

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1004

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1005

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1006

C₃H₅OH

Cyclopropanol

¹A

C₁

1007

C₃H₆O

2-Propen-1-ol

¹A

C₁

1008

C₃H₆O

Acetone enol

¹A^'

C_s

1009

C₃H₆O

Oxetane

¹A₁

C_2v

1010

C₃H₆O

Oxetane

¹A^'

C_s

1011

CH₃CH₂CHO

Propanal

¹A^'

C_s

1012

CH₃COCH₃^-

acetone anion

²A^'

C_s

1013

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1014

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1015

C₃H₇OH

1-Propanol

1016

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1017

Li₂F₂

Lithium fluoride dimer

1018

FNO₂

Nitryl fluoride

¹A₁

C_2v

1019

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1020

ClONO

chlorine nitrite

¹A^'

CS cis

1021

BrONO

Bromine nitrite

¹A^'

CS trans

1022

CF₂O

Carbonic difluoride

¹A₁

C_2v

1023

CF₂O⁺

Carbonic difluoride cation

1024

COFCl

Carbonic chloride fluoride

¹A^'

C_s

1025

Cl₂CS

Thiophosgene

¹A₁

C_2v

1026

COBr₂

Carbonic dibromide

¹A₁

C_2v

1027

BF₃

Borane, trifluoro-

¹A^'

D_3h

1028

BF₃^-

Borane, trifluoro- anion

²A₁

C_3v

1029

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1030

BF₃⁺

boron trifluoride cation

1031

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1032

BClF₂

Chlorodifluoroborane

1033

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1034

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1035

BCl₃⁺

Boron Trichloride cation

1036

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1037

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1038

BBr₃

Boron tribromide

¹A₁^'

D_3h

1039

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1040

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1041

CF₂Cl

difluorochloromethyl radical

1042

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1043

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1044

CFCl₂

dichlorofluoromethyl radical

1045

CBr₃

tribromomethyl radical

1046

FOOF

Perfluoroperoxide

¹A

C₂

1047

ClO₂F

Chloryl fluoride

¹A^'

C_s

1048

F₂SO

Thionyl Fluoride

¹A^'

C_s

1049

ClOOCl

Dichlorine dioxide

¹A

C₂

1050

S₂F₂

Thio-thionyl fluoride

¹A^'

C_s

1051

SSCl₂

Thiothionyl chloride

1052

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1053

NF₃^-

Nitrogen trifluoride anion

²A

C_s

1054

NCl₃

nitrogen trichloride

¹A₁

C_3v

1055

AsF₃

Arsenic trifluoride

¹A₁

C_3v

1056

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1057

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1058

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1059

SF₃

Sulfur trifluoride

²A^'

C_s

1060

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1061

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1062

HClO₃

Chloric Acid

¹A^'

C_s

1063

HClO₃

Chloric Acid

¹A

C₁

1064

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1065

SiHF₃

trifluorosilane

1066

CDCl₃

trichloromethane-d

¹A₁

C_3v

1067

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1068

CHFClBr

fluorochlorobromomethane

¹A

C₁

1069

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1070

CHBr₂F

dibromofluoromethane

1071

CHClBr₂

Methane, dibromochloro-

¹A^'

C_s

1072

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1073

AsF₃H⁺

Arsenic trifluoride, protonated

1074

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1075

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1076

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1077

CHBrCHBr

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

1078

CHBrCHBr

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

1079

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1080

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1081

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1082

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1083

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1084

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1085

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1086

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1087

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1088

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1089

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1090

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1091

CH₂CHCH₂F

Allyl Fluoride

1092

CH₂CHCH₂F

Allyl Fluoride

1093

CH₃CHCHF

trans-1-Fluoro-1-propene

1094

CH₂FCH₂OH

2-fluoroethanol

1095

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1096

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1097

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1098

CH₂FCH₂CH₃

1-Fluoropropane

1099

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1100

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1101

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1102

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1103

B₅H₉

pentaborane9

1104

C₅H₄

pentatetraene

1105

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1106

C₅H₆

Propellane

¹A₁

D_3h

1107

C₅H₇

cyclopentenyl radical

²A₂

C_2v

1108

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1109

C₅H₈

Bicyclo[1.1.1]pentane

1110

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1111

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1112

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1113

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1114

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1115

C₄H₄N

pyrrolide radical

²A₂

C_2v

1116

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1117

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1118

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1119

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1120

C₄H₅N

Pyrrole

¹A₁

C_2v

1121

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1122

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1123

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1124

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1125

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1126

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1127

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1128

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1129

B₂O₃

diboron trioxide

1130

B₂O₃

diboron trioxide

1131

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1132

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1133

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1134

HOONO₂

peroxy nitric acid

¹A

C₁

1135

HSO₄^-

bisulfate anion

¹A^'

C_s

1136

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1137

CHOOCHO

diformyl ether

1138

H₂SeO₄

Selenic acid

¹A

C₂

1139

C₃H₃NO

Isoxazole

¹A^'

C_s

1140

C₃H₃NO

Oxazole

¹A^'

C_s

1141

C₃H₃NS

Thiazole

1142

H₃PO₄

Phosphoric Acid

¹A

C₃

1143

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1144

C₄H₄Se

selenophene

1145

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1146

HOCHCCHOH

allenediol

¹A

C₂

1147

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1148

HOCH₂COOH

Hydroxyacetic acid

¹A

C_s

1149

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1150

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1151

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1152

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1153

CH₂CHSCHCH₂

Divinyl sulfide

1154

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1155

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1156

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1157

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1158

C₄H₁₀O

1-Butanol

¹A^'

C_s

1159

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1160

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1161

C₄H₉SH

1-Butanethiol

1162

ClONO₂

Chlorine nitrate

¹A^'

C_s

1163

BrONO₂

Bromine nitrate

¹A^'

C_s

1164

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1165

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1166

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1167

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1168

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1169

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1170

CBrClF₂

Methane, bromochlorodifluoro-

¹A^'

C_s

1171

CBrCl₂F

bromodichlorofluoromethane

1172

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1173

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1174

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1175

CBr₂ClF

dibromochlorofluoromethane

1176

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1177

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1178

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1179

CBr₄

Carbon tetrabromide

¹A₁

T_d

1180

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1181

GeBr₄

Germanium tetrabromide

1182

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1183

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1184

SeF₄

Selenium tetrafluoride

1185

SCl₄

Sulfur tetrachloride

1186

HClO₄

perchloric acid

¹A

C_s

1187

CF₃OH

trifluoromethanol

¹A^'

C_s

1188

CH₂ClCCCl

1,3-dichloropropyne

1189

CHCl₂CCH

3,3-dichloropropyne

1190

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1191

CHCl₂CHO

dichloroacetaldehyde

1192

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1193

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1194

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1195

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1196

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1197

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1198

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1199

CH₂FCH₂CH₂F

1,3-difluoropropane

1200

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1201

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1202

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1203

C₂H₂N₂O

Furazan

1204

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1205

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1206

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1207

C₆H₅^-

phenyl anion

¹A₁

C_2v

1208

C₆H₆

Prismane

1209

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1210

C₆H₆

Benzvalene

¹A₁

C_2v

1211

C₆H₆

Dewar Benzene

1212

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1213

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1214

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1215

C₆H₈

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

¹A^'

C_2h

1216

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1217

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1218

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1219

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1220

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1221

C₆H₁₂

hex-1-ene

¹A^'

C_s

1222

N₃P₃

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

1223

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1224

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1225

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1226

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1227

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1228

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1229

C₃H₂O₃

vinylene carbonate

1230

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1231

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1232

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1233

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1234

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1235

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1236

C₅H₆O

2H-Pyran

1237

C₅H₆O

2-methylfuran

¹A^'

C_s

1238

C₅H₆O

3-Methylfuran

¹A^'

C_s

1239

C₅H₆O

Pentadienal

1240

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1241

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1242

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1243

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1244

C₃H₇ONO

Propyl nitrite

¹A^'

C_s

1245

C₃H₇ONO

Propyl nitrite

¹A

C₁

1246

C₅H₈O

Cyclopentanone

¹A

C₂

1247

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1248

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1249

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1250

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1251

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1252

C₄F₂

difluorobutadiyne

1253

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1254

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1255

C₂ClF₃

Ethene, chlorotrifluoro-

1256

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1257

CFClCClF

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

¹A_G

C_2h

1258

CFClCFCl

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

¹A₁

C_2v

1259

C₂Br₄

tetrabromoethene

1260

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1261

SiF₅^-

silicon pentafluoride anion

1262

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1263

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1264

AsF₅

Arsenic pentafluoride

¹A₁^'

D_3h

1265

SF₅

Sulfur pentafluoride

²A₁

C_4v

1266

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1267

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1268

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1269

CHFClCHClF

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

¹A_G

C_i

1270

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1271

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1272

CHFClCHFCl

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

¹A

C₂

1273

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1274

CHCl₂CHCl₂

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

1275

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1276

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1277

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1278

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1279

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1280

C₄H₈O₂

Butanoic acid

¹A

C₁

1281

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1282

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1283

C₇H₁₄

cycloheptane

¹A

C₂

1284

CH(CN)₃

tricyanomethane

1285

HN=C=C(CN)₂

Dicyanoketenimine

1286

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1287

C₅H₈O₂

Acetylacetone

¹A

C₂

1288

C₇H₁₀

Norbornene

1289

C₆H₁₂O

Oxepane

1290

F₂CCCF₂

tetrafluoroallene

1291

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1292

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1293

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1294

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1295

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1296

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1297

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1298

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1299

C₈H₆

Calicene

¹A₁

C_2v

1300

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1301

C₈H₆

Pentalene

¹A_g

C_2h

1302

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1303

S₄N₄

Tetrasulfur tetranitride

1304

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1305

C₅H₉NO₂

Proline

¹A

C₁

1306

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1307

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1308

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1309

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1310

CF₂ClCF₂Cl

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

¹A_g

C_2h

1311

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1312

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1313

C₆H₄Cl₂

1,4-dichlorobenzene

1314

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1315

C₉H₈

Indene

¹A^'

C_s

1316

C₉H₈

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

¹A₁

D_2d

1317

C₉H₂₀

Nonane

¹A₁

C_2v

1318

C(CN)₄

tetracyanomethane

¹A₁

T_d

1319

CH₃COC₆H₅

acetophenone

¹A

C₁

1320

C₃Cl₃N₃

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

¹A₁^'

D_3h

1321

C₃F₆

hexafluoropropene

1322

C₈H₁₈O

1-Octanol

1323

C₁₀H₈

Azulene

¹A₁

C_2v

1324

C₁₀H₈

naphthalene

¹A_g

D_2h

1325

C₁₀H₁₀

bullvalene

1326

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1327

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1328

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1329

C₁₂H₈

biphenylene

¹A_g

D_2h

1330

S₂F₁₀

disulphur decafluoride

1331

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1332

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1333

C₁₉H₁₆

Triphenylmethane

¹A

C₃

Species NOT done yet

count	Species	Name	file name
1	D^-	Deuterium atom anion	d-
2	D⁺	Deuterium atom cation	d+
3	H₃⁺	hydrogen trimer cation	h3+
4	HeH	Helium hydride	heh
5	Na⁺	Sodium atom cation	na+
6	K	Potassium atom	k
7	K^-	Potassium atom anion	k-
8	K⁺	Potassium atom cation	k+
9	Cu	Copper atom	cu
10	Cu^-	Copper atom anion	cu-
11	Cu⁺	Copper atom cation	cu+
12	LiH^-	lithium hydride anion	lih-
13	NaH^-	sodium hydride anion	nah-
14	KH	Potassium hydride	kh
15	KH⁺	Potassium hydrogen cation	kh+
16	CuH	Copper monohydride	cuh
17	Be^-	Beryllium atom anion	be-
18	Ca^-	Calcium atom anion	ca-
19	Ca⁺	Calcium atom cation	ca+
20	Zn	Zinc atom	zn
21	Zn^-	Zinc atom anion	zn-
22	Zn⁺	Zinc atom cation	zn+
23	BeH^-	berylium monohydride anion	beh-
24	BeH⁺	beryllium monohydride cation	beh+
25	MgH^-	magnesium monohydride anion	mgh-
26	MgH⁺	magnesium monohydride cation	mgh+
27	ZnH	Zinc monohydride	znh
28	CaH₂	Calcium Hydride	cah2
29	ZnH₂	Zinc hydride	znh2
30	B^-	Boron atom anion	b-
31	BH^-	boron monohydride anion	bh-
32	BH⁺	boron monohydride cation	bh+
33	AlH^-	aluminum monohydride anion	alh-
34	AlH⁺	aluminum monohydride cation	alh+
35	AlH₂^-	aluminum dihydride anion	alh2-
36	AlH₂⁺	aluminum dihydride cation	alh2+
37	BH₃^-	boron trihydride anion	bh3-
38	AlH₄^-	Aluminum tetrahydride anion	alh4-
39	C^-	Carbon atom anion	c-
40	Ti	Titanium atom	ti
41	Ti^-	Titanium atom anion	ti-
42	Ti⁺	Titanium atom cation	ti+
43	Sn	Tin atom	sn
44	Sn⁺	Tin cation	sn+
45	CH^-	methylidyne anion	ch-
46	CH⁺	Methylidyne cation	ch+
47	SiH₂^-	silicon dihydride anion	sih2-
48	SiH₂⁺	silicon dihydride cation	sih2+
49	SiH₃^-	Silyl anion	sih3-
50	CH₄⁺	Methane cation	ch4+
51	SnH₄	Stannane	snh4
52	Sb	Antimony atom	sb
53	NH^-	Imidogen anion	nh-
54	NH⁺	imidogen cation	nh+
55	PH^-	phosphorus monohydride anion	ph-
56	PH⁺	phosphorus monohydride cation	ph+
57	SbH	Antimony monohydride	sbh
58	NH₂^-	amino anion	nh2-
59	PH₂^-	Phosphino anion	ph2-
60	PH₂⁺	Phosphino cation	ph2+
61	SbH₃	Stibine	sbh3
62	Cr	Chromium atom	cr
63	Te	Tellurium atom	te
64	Te⁺	Tellurium atom cation	te+
65	TeH	Telluryl radical	teh
66	H₂Te	Hydrogen Telluride	h2te
67	Mn	Manganese atom	mn
68	I	Iodine atom	iodine
69	I^-	Iodine atom anion	iodine-
70	I⁺	Iodine atom cation	iodine+
71	HI	Hydrogen iodide	hi
72	HI⁺	Hydrogen iodide cation	hi+
73	H₂F⁺	dihydrogen fluoride cation	h2f+
74	H₂I⁺	Iodonium	h2i+
75	Fe	Iron atom	fe
76	Xe	Xenon atom	xe
77	NeH⁺	neon hydrogen cation	neh+
78	XeH⁺	Xenon, protonated	xeh+
79	Co	Cobalt atom	cobalt
80	Ni	Nickel atom	ni
81	Li₂^-	lithium diatomic anion	li2-
82	NaLi^-	lithium sodium anion	lina-
83	NaLi⁺	lithium sodium cation	lina+
84	LiK	Lithium Potassium	lik
85	NaK	Sodium Potassium	nak
86	NaK⁺	Sodium Potassium diatomic cation	nak+
87	K₂	Potassium diatomic	k2
88	Cu₂	Copper diatomic	cu2
89	Be₂^-	Beryllium diatomic anion	be2-
90	Be₂⁺	Beryllium diatomic cation	be2+
91	Mg₂^-	magnesium diatomic anion	mg2-
92	Mg₂⁺	magnesium diatomic cation	mg2+
93	B₂^-	Boron diatomic anion	b2-
94	Al₂	Aluminum diatomic	al2
95	Al₂^-	aluminum diatomic anion	al2-
96	Al₂⁺	aluminum diatomic cation	al2+
97	BC^-	boron monocarbide anion	bc-
98	BC⁺	boron monocarbide cation	bc+
99	C₂^-	carbon diatomic anion	c2-
100	SiC^-	silicon monocarbide anion	sic-
101	SiC⁺	silicon monocarbide cation	sic+
102	Si₂^-	silcon diatomic anion	si2-
103	Si₂⁺	silcon diatomic cation	si2+
104	C₂H⁺	Ethynyl cation	c2h+
105	ZnCH₂	Zinc methylene	znch2
106	CCH₂	vinylidene	vinylidene
107	CuCH₃	monomethyl copper	cuch3
108	ZnCH₃	Zinc monomethyl	znch3
109	CH₃CH	methylmethylene	ch3ch
110	CH₂SiH₂	silaethylene	ch2sih2
111	C₂H₅⁺	Ethyl cation	c2h5+
112	CH₃SiH₃	methyl silane	ch3sih3
113	BeN^-	Beryllium mononitride anion	ben-
114	BN^-	boron nitride anion	bn-
115	AlN^-	aluminum mononitride anion	aln-
116	AlN⁺	aluminum mononitride cation	aln+
117	BN⁺	boron nitride cation	bn+
118	CN⁺	Cyano cation	cn+
119	CP	Carbon monophosphide	cp
120	CP^-	carbon monophosphide anion	cp-
121	CP⁺	carbon monophosphide cation	cp+
122	SiN	Silicon nitride	sin
123	SiN^-	silicon mononitride anion	sin-
124	SiN⁺	silicon mononitride cation	sin+
125	SiP^-	Silicon monophosphide anion	sip-
126	SiP⁺	Silicon monophosphide cation	sip+
127	TiN	Titanium mononitride	tin
128	PN^-	phosphorus nitride anion	pn-
129	PN⁺	phosphorus nitride cation	pn+
130	P₂^-	phosphorus diatomic anion	p2-
131	P₂⁺	phosphorus diatomic cation	p2+
132	SbN	Antimony nitride	sbn
133	HNB	hydrogen nitrogen boron	hnb
134	HNC	hydrogen isocyanide	hnc
135	HCN^-	Hydrogen cyanide anion	hcn-
136	HCP	Phosphaethyne	hcp
137	NNH	Dinitrogen monohydride	nnh
138	HPO	Hydrogen phosphorus oxide	hpo
139	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
140	H₂CN⁺	hydrocyanonium cation	h2cn+
141	P₂H₄	Diphosphine	p2h4
142	CH₃PH₂	Methyl phosphine	ch3ph2
143	CH₃NH₃⁺	protonated methylamine	ch3nh3+
144	LiO^-	lithium oxide anion	lio-
145	LiO⁺	lithium oxide cation	lio+
146	NaO^-	sodium oxide anion	nao-
147	NaO⁺	sodium oxide cation	nao+
148	KO	Potassium monoxide	ko
149	KO⁺	Potassium monoxide cation	ko+
150	CuO	Copper Monoxide	cuo
151	BeO^-	Beryllium monoxide anion	beo-
152	BeS	beryllium sulfide	bes
153	MgO	magnesium oxide	mgo
154	MgO^-	magnesium oxide anion	mgo-
155	MgO⁺	magnesium oxide cation	mgo+
156	MgS	magnesium sulfide	mgs
157	MgS^-	magnesium sulfide anion	mgs-
158	MgS⁺	magnesium sulfide cation	mgs+
159	ZnO	zinc monoxide	zno
160	BeS^-	Beryllium monosulfide anion	bes-
161	BeS⁺	Beryllium monosulfide cation	bes+
162	BO^-	boron monoxide anion	bo-
163	AlO	Aluminum monoxide	alo
164	AlO^-	Aluminum monoxide anion	alo-
165	AlO⁺	aluminum monoxide cation	alo+
166	BS	boron sulfide	bs
167	BS^-	boron monosulfide anion	bs-
168	BS⁺	boron monosulfide cation	bs+
169	AlS	Aluminum sulfide	als
170	AlS^-	aluminum monosulfide anion	als-
171	AlS⁺	aluminum monosulfide cation	als+
172	BO⁺	boron monoxide cation	bo+
173	CS^-	carbon monosulfide anion	cs-
174	CS⁺	carbon monosulfide cation	cs+
175	SiO^-	silicon monoxide anion	sio-
176	SiO⁺	silicon monoxide cation	sio+
177	SiS^-	silicon monosulfide anion	sis-
178	SiS⁺	silicon monosulfide cation	sis+
179	CSe^-	Carbon monoselenide anion	cse-
180	CSe⁺	Carbon monoselenide cation	cse+
181	NS⁺	nitrogen sulfide cation	ns+
182	PO^-	phosphorus monoxide anion	po-
183	PO⁺	phosphorus monoxide cation	po+
184	PS^-	phosphorus monosulfide anion	ps-
185	PS⁺	phosphorus monosulfide cation	ps+
186	SO^-	sulfur monoxide anion	so-
187	S₂^-	sulfur diatomic anion	s2-
188	S₂⁺	sulfur diatomic cation	s2+
189	SeO^-	selenium monoxide anion	seo-
190	SeO⁺	selenium monoxide cation	seo+
191	SeS^-	selenium monosulfide anion	ses-
192	SeS⁺	selenium monosulfide cation	ses+
193	TeO	Tellurium monoxide	teo
194	Se₂^-	selenium diatomic anion	se2-
195	Se₂⁺	selenium diatomic cation	se2+
196	Te₂	Tellurium diatomic	te2
197	NaOH	sodium hydroxide	naoh
198	KOH	Potassium hydroxide	koh
199	MgOH	magnesium hydroxide	mgoh
200	CaOH	Calcium monohydroxide	caoh
201	HCS^-	Thioformyl anion	hcs-
202	HCS⁺	Thioformyl cation	hcs+
203	HNO^-	Nitrosyl hydride anion	hno-
204	HO₂^-	Hydroperoxy anion	ho2-
205	CH₃O	Methoxy radical	ch3o
206	CH₃S	thiomethoxy	ch3s
207	CH₃SeH	Methane selenol	ch3seh
208	H₂ONH₃	Water Ammonia Dimer	h2onh3
209	LiCl^-	lithium chloride anion	licl-
210	LiCl⁺	lithium chloride cation	licl+
211	NaF^-	sodium fluoride anion	naf-
212	KF	Potassium Fluoride	kf
213	NaCl^-	sodium chloride anion	nacl-
214	NaCl⁺	sodium chloride cation	nacl+
215	KCl	Potassium Chloride	kcl
216	CuF	Copper monofluoride	cuf
217	LiBr^-	lithium bromide anion	libr-
218	LiBr⁺	lithium bromide cation	libr+
219	CuCl	Copper monochloride	cucl
220	NaBr	Sodium Bromide	nabr
221	NaBr^-	sodium bromide anion	nabr-
222	NaBr⁺	sodium bromide cation	nabr+
223	KBr	Potassium Bromide	kbr
224	LiI	Lithium Iodide	lii
225	NaI	Sodium Iodide	nai
226	KI	Potassium Iodide	ki
227	LiF^-	lithium fluoride anion	lif-
228	BeF	Beryllium monofluoride	bef
229	BeF⁺	Beryllium monofluoride cation	bef+
230	BeCl	beryllium monochloride	becl
231	MgF	Magnesium monofluoride	mgf
232	MgF^-	magnesium fluoride anion	mgf-
233	CaF	Calcium monofluoride	caf
234	MgCl	magnesium monochloride	mgcl
235	MgCl^-	magnesium monochloride anion	mgcl-
236	MgCl⁺	magnesium monochloride cation	mgcl+
237	CaCl	calcium monochloride	cacl
238	ZnF^-	Zinc monofluoride anion	znf-
239	ZnF⁺	Zinc monofluoride cation	znf+
240	ZnCl	Zinc monochloride	zncl
241	BeCl^-	beryllium monochloride anion	becl-
242	BeCl⁺	beryllium monochloride cation	becl+
243	BF^-	Boron monofluoride anion	bf-
244	BF⁺	Boron monofluoride cation	bf+
245	AlF^-	Aluminum monofluoride anion	alf-
246	AlF⁺	Aluminum monofluoride cation	alf+
247	BCl	boron monochloride	bcl
248	BCl^-	boron monochloride anion	bcl-
249	BCl⁺	boron monochloride cation	bcl+
250	AlCl^-	aluminum monochloride anion	alcl-
251	AlCl⁺	aluminum monochloride cation	alcl+
252	AlI	Aluminum monoiodide	ali
253	CF^-	carbon monofluoride anion	cf-
254	CF⁺	carbon monofluoride cation	cf+
255	CCl	carbon monochloride	ccl
256	CCl^-	carbon monochloride anion	ccl-
257	CCl⁺	carbon monochloride cation	ccl+
258	SiCl^-	silicon monochloride anion	sicl-
259	SiCl⁺	silicon monochloride cation	sicl+
260	NF	nitrogen fluoride	nf
261	NF^-	nitrogen monofluorine anion	nf-
262	NF⁺	nitrogen monofluoirde cation	nf+
263	NCl^-	nitrogen monochloride anion	ncl-
264	NCl⁺	nitrogen monochloride cation	ncl+
265	PF	phosphorus monofluoride	pf
266	PF^-	phosphorus monofluoride anion	pf-
267	PF⁺	phosphorus monofluoride cation	pf+
268	PCl	phosphorus chloride	pcl
269	PCl^-	phosphorus monochloride anion	pcl-
270	PCl⁺	phosphorus monochloride cation	pcl+
271	SbF	Antimony monofluoride	sbf
272	SbCl	Antimony monochloride	sbcl
273	FO^-	flourine oxide anion	fo-
274	FO⁺	fluorine monoxide cation	fo+
275	ClO^-	chlorine monoxide anion	clo-
276	SF^-	sulfur monofluoride anion	sf-
277	SCl^-	sulfur monochloride anion	scl-
278	IO	Iodine monoxide	io
279	ClF^-	clorine monofluoride anion	clf-
280	BrF^-	bromine fluoride anion	brf-
281	BrF⁺	bromine fluoride cation	brf+
282	BrCl^-	bromine chloride anion	brcl-
283	BrCl⁺	bromine chloride cation	brcl+
284	IF	Iodine monofluoride	if
285	ICl	Iodine monochloride	icl
286	IBr	Iodine monobromide	ibr
287	I₂	Iodine diatomic	i2
288	I₂⁺	Iodine diatomic cation	i2+
289	DOCl	Hypochlorous acid-d	docl
290	HOI	Hypoiodous acid	hoi
291	FHF	Hydrogen difluoride	fhf
292	NH₂F	monofluoroamine	nh2f
293	H₂F₂	Hydrogen fluoride dimer	h2f2
294	CH₃I	methyl iodide	ch3i
295	SiH₃I	Silyl Iodide	sih3i
296	C₃⁺	carbon trimer cation	c3+
297	C₃H₃	Propargyl radical	propargyl
298	C₃H₃^-	Propargyl anion	c3h3-
299	C₃H₃⁺	cyclopropenyl cation	cpr+
300	C₃H₃⁺	Propargyl cation	c3h3+
301	Zn(CH₃)₂	dimethyl zinc	dmz
302	SiH₂(CH₃)₂	dimethylsilane	dms
303	KCN	Potassium cyanide	kcn
304	CuCN	Copper cyanide	cucn
305	N₃^-	azide anion	n3-
306	HCNN	diazomethyl radical	hcnn
307	CH₂N₂	diazirine	ch2n2
308	CH₂NN	diazomethane	ch2nn
309	CH₃NC	methyl isocyanide	ch3nc
310	NHCHNH₂	aminomethanimine	cn2h4
311	C₂H₅N	Aziridine	c2h5n
312	CH₂CHNH₂	aminoethene	aminoethene
313	CH₂NCH₃	N-methylmethanimine	nmm
314	NH₂BHNH₂	diaminoborane	nh2bhnh2
315	CH₃NHCH₃	Dimethylamine	ch3nhch3
316	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
317	CNO^-	fulminate	cno-
318	NCO^-	cyanate	nco-
319	SCN	thiocyanato radical	scn
320	SCN^-	thiocyanide anion	scn-
321	BO₂	Boron dioxide	bo2
322	N₂O⁺	Nitrous oxide cation	n2o+
323	OCS⁺	Carbonyl sulfide cation	cos+
324	SiO₂	silicon dioxide	sio2
325	CS₂⁺	Carbon disulfide cation	cs2+
326	SCTe	Carbon sulfide Telluride	scte
327	NO₂^-	Nitrogen dioxide anion	no2-
328	PO₂	Phosphorus dioxide	po2
329	PO₂^-	Phosphorus dioxide anion	po2-
330	PO₂⁺	Phosphorus dioxide cation	po2+
331	O₃^-	Ozone anion	o3-
332	O₃⁺	Ozone cation	o3+
333	SO₂^-	Sulfur dioxide anion	so2-
334	SO₂⁺	Sulfur dioxide cation	so2+
335	TeO₂	Tellurium Dioxide	teo2
336	CS₂H⁺	Carbon disulfide, protonated	cs2h+
337	HNCO	Isocyanic acid	hnco
338	HOCN	cyanic acid	hocn
339	HCO₂^-	formate anion	hco2-
340	HNNO	nitrosoazane	hnno
341	HOCO⁺	Hydrocarboxyl cation	hoco+
342	HNO₂	Nitrous acid	hno2
343	HNO₂⁺	nitrous acid cation	hno2+
344	CH₂CO⁺	Ketene cation	ch2co+
345	HCCOH	ethynol	hccoh
346	CH₂O₂	Dioxirane	diox
347	CH₃CO^-	Acetyl anion	ch3co-
348	CH₃CO⁺	acetyl cation	ch3co+
349	CH₃OO	methylperoxy radical	ch3oo
350	CH₃OO^-	methylperoxy anion	ch3oo-
351	CH₃OO⁺	methylperoxy cation	ch3oo+
352	CH₂CHOH	ethenol	ch2choh
353	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
354	CH₃OOH	Methyl peroxide	ch3ooh
355	H₂OH₂CO	water formaldehyde dimer	h2oh2co
356	CH₃CH₂OH	Ethanol	etoh
357	CH₃OCH₃	Dimethyl ether	meome
358	CH₃OHH₂O	methanol water dimer	ch3ohh2o
359	H₂OCH₃OH	water methanol dimer	h2och3oh
360	ZnF₂	Zinc difluoride	znf2
361	FCN	Cyanogen fluoride	fcn
362	ClCN	chlorocyanogen	clcn
363	ICN	Cyanogen iodide	icn
364	MgCl₂	Magnesium dichloride	mgcl2
365	ZnCl₂	Zinc dichloride	zncl2
366	CaF₂	Calcium difluoride	caf2
367	INO	Nitrosyl iodide	ino
368	CF₂^-	Difluoromethylene anion	cf2-
369	CF₂⁺	Difluoromethylene cation	cf2+
370	CCl₂	dichloromethylene	ccl2
371	CCl₂⁺	dichloromethylene cation	ccl2+
372	SiCl₂	Dichlorosilylene	sicl2
373	FOO	Dioxygen monofluoride radical	foo
374	ClOO	chloroperoxy radical	cloo
375	ClOO⁺	chloroperoxy cation	cloo+
376	OClO⁺	Chlorine dioxide cation	oclo+
377	ClS₂	Sulfur chloride	cls2
378	NF₂	Difluoroamino radical	nf2
379	NF₂⁺	Difluoroamino cation	nf2+
380	F₂O	Difluorine monoxide	f2o
381	SF₂⁺	sulfur difluoride cation	sf2+
382	Cl₂O	Dichlorine monoxide	cl2o
383	I₃^-	triiodide	i3-
384	HCCF⁺	fluoroacetylene cation	hccf+
385	HFCO	formyl fluoride	hfco
386	BHF₂	Difluoroborane	bhf2
387	BHCl₂	Borane, dichloro-	bhcl2
388	CH₂FCl	fluorochloromethane	ch2fcl
389	CH₂FI	fluoroiodomethane	ch2fi
390	CH₂ClI	chloroiodomethane	ch2cli
391	CH₂BrI	bromoiodomethane	ch2bri
392	CH₂I₂	Diiodomethane	ch2i2
393	CH₂CHF⁺	fluoroethene cation	ch2chf+
394	C₂H₃Cl	Ethene, chloro-	ch2chcl
395	C₂H₃Br	vinyl bromide	c2h3br
396	C₂H₃I	Vinyl iodide	c2h3i
397	C₂H₅F	fluoroethane	c2h5f
398	CH₃CH₂Cl	Ethyl chloride	c2h5cl
399	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
400	C₂H₅I	Ethyl iodide	c2h5i
401	XeF₂	Xenon difluoride	xef2
402	C₄⁺	Carbon tetramer cation	c4+
403	C₂H₃CCH	1-Buten-3-yne	c2h3cch
404	H₂CCCCH₂	Butatriene	h2cccch2
405	C₄H₆	Cyclobutene	c822355
406	C₄H₆	Methylenecyclopropane	c6142730
407	CH₂CCHCH₃	1,2-Butadiene	butad12
408	CH₃CCCH₃	2-Butyne	c503173
409	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
410	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
411	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
412	B(CH₃)₃	trimethylborane	bme3
413	Al(CH₃)₃	trimethyl aluminum	tma
414	C(CH₃)₃	Tert-butyl radical	tbutyl
415	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
416	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
417	CH₃CH(CH₃)CH₃	Isobutane	isobutane
418	SiH(CH₃)₃	trimethylsilane	trimsi
419	C₂N₂⁺	Cyanogen cation	c2n2+
420	P₄	Phosphorus tetramer	p4
421	HCCCN	Cyanoacetylene	hcccn
422	C₃H₃N	acrylonitrile	ch2chcn
423	C₃H₇N	Cyclopropylamine	cpram
424	C₃H₇N	Azetidine	azet
425	C₂H₈N₂	Ethylenediamine	ethdiam
426	CH₃NHNHCH₃	dimethyl hydrazine	dmh
427	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
428	N(CH₃)₃	Trimethylamine	trimeam
429	Li₂O₂	dilithium dioxide	li2o2
430	K₂O₂	dipotassium dioxide	k2o2
431	B₂O₂	Diboron dioxide	b2o2
432	CO₃^--	carbonate	co3--
433	NO₃	Nitrogen trioxide	no3
434	SO₃^-	Sulfur trioxide anion	so3-
435	SO₃⁺	Sulfur trioxide cation	so3+
436	TeO₃	Tellurium trioxide	teo3
437	HCO₃^-	bicarbonate anion	hco3-
438	C₂H₂CO	cyclopropenone	c2h2co
439	HCCCHO	2-propynal	hcccho
440	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
441	H₂CS₃	thiocarbonic acid	h2cs3
442	C₂H₃NO	Nitrosoethylene	c2h3no
443	CH₃COO^-	acetate anion	ch3coo-
444	CH₃ONO	Methyl nitrite	ch3ono
445	H₃BO₃	Boric acid	h3bo3
446	C₃H₄O	2-Propyn-1-ol	c107197
447	C₃H₄O	allenol	c9000071
448	C₃H₄O	Cyclopropanone	cpone
449	C₃H₄O	Methylketene	c6004440
450	NH₂CONH₂⁺	Urea cation	urea+
451	NH₂CSNH₂	Thiourea	thiourea
452	C₂H₄O₂	1,3-dioxetane	c2h4o2
453	CH₃COOH	Acetic acid	ch3cooh
454	CH₃OCHO	methyl formate	ch3ocho
455	CHOCH₂OH	hydroxy acetaldehyde	haa
456	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
457	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
458	HCOOHH₂O	Formic acid water dimer	hcoohh2o
459	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
460	CH₃CONH₂	Acetamide	acetamide
461	C₃H₆O	Propylene oxide	prox
462	CH₃COCH₃	Acetone	acetone
463	C₃H₆S	Thietane	thietane
464	C₃H₆S	Thiirane, methyl-	methiirane
465	C₂H₆O₂	1,2-Ethanediol	ethdiol
466	CH₃OOCH₃	dimethylperoxide	dmp
467	CH₃SOCH₃	Dimethyl sulfoxide	dmso
468	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
469	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
470	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
471	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
472	C₃H₇SH	1-Propanethiol	prsh
473	CH₃CHSHCH₃	2-Propanethiol	isoprsh
474	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
475	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
476	Na₂F₂	Sodium Fluoride Dimer	na2f2
477	Na₂Cl₂	Disodium dichloride	na2cl2
478	C₂F₂	difluoroacetylene	c2f2
479	C₂Cl₂	dichloroacetylene	c2cl2
480	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
481	ClNO₂	Nitryl chloride	clno2
482	N₂F₂	(Z)-Difluorodiazene	n2f2_z
483	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
484	CCl₂O	Phosgene	cl2co
485	AlF₂Cl	Aluminum chloride difluoride	alclf2
486	AlFCl₂	Aluminum dichloride fluoride	alcl2f
487	AlCl₃	Aluminum trichloride	alcl3
488	AlBr₃	Aluminum Bromide	albr3
489	ClO₃	Chlorine trioxide	clo3
490	ClO₃^-	chlorate anion	clo3-
491	BrO₃^-	Bromate anion	bro3-
492	CF₃	Trifluoromethyl radical	cf3
493	CCl₃	Trichloromethyl radical	ccl3
494	CCl₃^-	Trichloromethyl anion	ccl3-
495	CCl₃⁺	Trichloromethyl cation	ccl3+
496	SiCl₃	trichlorosilyl radical	sicl3
497	SiCl₃⁺	trichlorosilyl cation	sicl3+
498	FSSF	Difluorodisulfane	fssf
499	SOCl₂	thionyl chloride	socl2
500	SeOCl₂	selenium oxychloride	seocl2

count

Species

Name

file name

problem

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H₃⁺

hydrogen trimer cation

h3+

HeH

Helium hydride

heh

Na⁺

Sodium atom cation

na+

Potassium atom

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

Potassium hydride

KH⁺

Potassium hydrogen cation

kh+

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

Tin atom

Sn⁺

Tin cation

sn+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SnH₄

Stannane

snh4

Antimony atom

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

SbH

Antimony monohydride

sbh

NH₂^-

amino anion

nh2-

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

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+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Iron atom

Xenon atom

NeH⁺

neon hydrogen cation

neh+

XeH⁺

Xenon, protonated

xeh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

LiK

Lithium Potassium

lik

NaK

Sodium Potassium

nak

NaK⁺

Sodium Potassium diatomic cation

nak+

K₂

Potassium diatomic

Cu₂

Copper diatomic

cu2

Be₂^-

Beryllium diatomic anion

be2-

Be₂⁺

Beryllium diatomic cation

be2+

Mg₂^-

magnesium diatomic anion

mg2-

Mg₂⁺

magnesium diatomic cation

mg2+

B₂^-

Boron diatomic anion

b2-

Al₂

Aluminum diatomic

al2

Al₂^-

aluminum diatomic anion

al2-

Al₂⁺

aluminum diatomic cation

al2+

BC^-

boron monocarbide anion

bc-

BC⁺

boron monocarbide cation

bc+

C₂^-

carbon diatomic anion

c2-

100

SiC^-

silicon monocarbide anion

sic-

101

SiC⁺

silicon monocarbide cation

sic+

102

Si₂^-

silcon diatomic anion

si2-

103

Si₂⁺

silcon diatomic cation

si2+

104

C₂H⁺

Ethynyl cation

c2h+

105

ZnCH₂

Zinc methylene

znch2

106

CCH₂

vinylidene

107

CuCH₃

monomethyl copper

cuch3

108

ZnCH₃

Zinc monomethyl

znch3

109

CH₃CH

methylmethylene

ch3ch

110

CH₂SiH₂

silaethylene

ch2sih2

111

C₂H₅⁺

Ethyl cation

c2h5+

112

CH₃SiH₃

methyl silane

ch3sih3

113

BeN^-

Beryllium mononitride anion

ben-

114

BN^-

boron nitride anion

bn-

115

AlN^-

aluminum mononitride anion

aln-

116

AlN⁺

aluminum mononitride cation

aln+

117

BN⁺

boron nitride cation

bn+

118

CN⁺

Cyano cation

cn+

119

Carbon monophosphide

120

CP^-

carbon monophosphide anion

cp-

121

CP⁺

carbon monophosphide cation

cp+

122

SiN

Silicon nitride

sin

123

SiN^-

silicon mononitride anion

sin-

124

SiN⁺

silicon mononitride cation

sin+

125

SiP^-

Silicon monophosphide anion

sip-

126

SiP⁺

Silicon monophosphide cation

sip+

127

TiN

Titanium mononitride

tin

128

PN^-

phosphorus nitride anion

pn-

129

PN⁺

phosphorus nitride cation

pn+

130

P₂^-

phosphorus diatomic anion

p2-

131

P₂⁺

phosphorus diatomic cation

p2+

132

SbN

Antimony nitride

sbn

133

HNB

hydrogen nitrogen boron

hnb

134

HNC

hydrogen isocyanide

hnc

135

HCN^-

Hydrogen cyanide anion

hcn-

136

HCP

Phosphaethyne

hcp

137

NNH

Dinitrogen monohydride

nnh

138

HPO

Hydrogen phosphorus oxide

hpo

139

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

140

H₂CN⁺

hydrocyanonium cation

h2cn+

141

P₂H₄

Diphosphine

p2h4

142

CH₃PH₂

Methyl phosphine

ch3ph2

143

CH₃NH₃⁺

protonated methylamine

ch3nh3+

144

LiO^-

lithium oxide anion

lio-

145

LiO⁺

lithium oxide cation

lio+

146

NaO^-

sodium oxide anion

nao-

147

NaO⁺

sodium oxide cation

nao+

148

Potassium monoxide

149

KO⁺

Potassium monoxide cation

ko+

150

CuO

Copper Monoxide

cuo

151

BeO^-

Beryllium monoxide anion

beo-

152

BeS

beryllium sulfide

bes

153

MgO

magnesium oxide

mgo

154

MgO^-

magnesium oxide anion

mgo-

155

MgO⁺

magnesium oxide cation

mgo+

156

MgS

magnesium sulfide

mgs

157

MgS^-

magnesium sulfide anion

mgs-

158

MgS⁺

magnesium sulfide cation

mgs+

159

ZnO

zinc monoxide

zno

160

BeS^-

Beryllium monosulfide anion

bes-

161

BeS⁺

Beryllium monosulfide cation

bes+

162

BO^-

boron monoxide anion

bo-

163

AlO

Aluminum monoxide

alo

164

AlO^-

Aluminum monoxide anion

alo-

165

AlO⁺

aluminum monoxide cation

alo+

166

boron sulfide

167

BS^-

boron monosulfide anion

bs-

168

BS⁺

boron monosulfide cation

bs+

169

AlS

Aluminum sulfide

als

170

AlS^-

aluminum monosulfide anion

als-

171

AlS⁺

aluminum monosulfide cation

als+

172

BO⁺

boron monoxide cation

bo+

173

CS^-

carbon monosulfide anion

cs-

174

CS⁺

carbon monosulfide cation

cs+

175

SiO^-

silicon monoxide anion

sio-

176

SiO⁺

silicon monoxide cation

sio+

177

SiS^-

silicon monosulfide anion

sis-

178

SiS⁺

silicon monosulfide cation

sis+

179

CSe^-

Carbon monoselenide anion

cse-

180

CSe⁺

Carbon monoselenide cation

cse+

181

NS⁺

nitrogen sulfide cation

ns+

182

PO^-

phosphorus monoxide anion

po-

183

PO⁺

phosphorus monoxide cation

po+

184

PS^-

phosphorus monosulfide anion

ps-

185

PS⁺

phosphorus monosulfide cation

ps+

186

SO^-

sulfur monoxide anion

so-

187

S₂^-

sulfur diatomic anion

s2-

188

S₂⁺

sulfur diatomic cation

s2+

189

SeO^-

selenium monoxide anion

seo-

190

SeO⁺

selenium monoxide cation

seo+

191

SeS^-

selenium monosulfide anion

ses-

192

SeS⁺

selenium monosulfide cation

ses+

193

TeO

Tellurium monoxide

teo

194

Se₂^-

selenium diatomic anion

se2-

195

Se₂⁺

selenium diatomic cation

se2+

196

Te₂

Tellurium diatomic

te2

197

NaOH

sodium hydroxide

naoh

198

KOH

Potassium hydroxide

koh

199

MgOH

magnesium hydroxide

mgoh

200

CaOH

Calcium monohydroxide

caoh

201

HCS^-

Thioformyl anion

hcs-

202

HCS⁺

Thioformyl cation

hcs+

203

HNO^-

Nitrosyl hydride anion

hno-

204

HO₂^-

Hydroperoxy anion

ho2-

205

CH₃O

Methoxy radical

ch3o

206

CH₃S

thiomethoxy

ch3s

207

CH₃SeH

Methane selenol

ch3seh

208

H₂ONH₃

Water Ammonia Dimer

h2onh3

209

LiCl^-

lithium chloride anion

licl-

210

LiCl⁺

lithium chloride cation

licl+

211

NaF^-

sodium fluoride anion

naf-

212

Potassium Fluoride

213

NaCl^-

sodium chloride anion

nacl-

214

NaCl⁺

sodium chloride cation

nacl+

215

KCl

Potassium Chloride

kcl

216

CuF

Copper monofluoride

cuf

217

LiBr^-

lithium bromide anion

libr-

218

LiBr⁺

lithium bromide cation

libr+

219

CuCl

Copper monochloride

cucl

220

NaBr

Sodium Bromide

nabr

221

NaBr^-

sodium bromide anion

nabr-

222

NaBr⁺

sodium bromide cation

nabr+

223

KBr

Potassium Bromide

kbr

224

LiI

Lithium Iodide

lii

225

NaI

Sodium Iodide

nai

226

Potassium Iodide

227

LiF^-

lithium fluoride anion

lif-

228

BeF

Beryllium monofluoride

bef

229

BeF⁺

Beryllium monofluoride cation

bef+

230

BeCl

beryllium monochloride

becl

231

MgF

Magnesium monofluoride

mgf

232

MgF^-

magnesium fluoride anion

mgf-

233

CaF

Calcium monofluoride

caf

234

MgCl

magnesium monochloride

mgcl

235

MgCl^-

magnesium monochloride anion

mgcl-

236

MgCl⁺

magnesium monochloride cation

mgcl+

237

CaCl

calcium monochloride

cacl

238

ZnF^-

Zinc monofluoride anion

znf-

239

ZnF⁺

Zinc monofluoride cation

znf+

240

ZnCl

Zinc monochloride

zncl

241

BeCl^-

beryllium monochloride anion

becl-

242

BeCl⁺

beryllium monochloride cation

becl+

243

BF^-

Boron monofluoride anion

bf-

244

BF⁺

Boron monofluoride cation

bf+

245

AlF^-

Aluminum monofluoride anion

alf-

246

AlF⁺

Aluminum monofluoride cation

alf+

247

BCl

boron monochloride

bcl

248

BCl^-

boron monochloride anion

bcl-

249

BCl⁺

boron monochloride cation

bcl+

250

AlCl^-

aluminum monochloride anion

alcl-

251

AlCl⁺

aluminum monochloride cation

alcl+

252

AlI

Aluminum monoiodide

ali

253

CF^-

carbon monofluoride anion

cf-

254

CF⁺

carbon monofluoride cation

cf+

255

CCl

carbon monochloride

ccl

256

CCl^-

carbon monochloride anion

ccl-

257

CCl⁺

carbon monochloride cation

ccl+

258

SiCl^-

silicon monochloride anion

sicl-

259

SiCl⁺

silicon monochloride cation

sicl+

260

nitrogen fluoride

261

NF^-

nitrogen monofluorine anion

nf-

262

NF⁺

nitrogen monofluoirde cation

nf+

263

NCl^-

nitrogen monochloride anion

ncl-

264

NCl⁺

nitrogen monochloride cation

ncl+

265

phosphorus monofluoride

266

PF^-

phosphorus monofluoride anion

pf-

267

PF⁺

phosphorus monofluoride cation

pf+

268

PCl

phosphorus chloride

pcl

269

PCl^-

phosphorus monochloride anion

pcl-

270

PCl⁺

phosphorus monochloride cation

pcl+

271

SbF

Antimony monofluoride

sbf

272

SbCl

Antimony monochloride

sbcl

273

FO^-

flourine oxide anion

fo-

274

FO⁺

fluorine monoxide cation

fo+

275

ClO^-

chlorine monoxide anion

clo-

276

SF^-

sulfur monofluoride anion

sf-

277

SCl^-

sulfur monochloride anion

scl-

278

Iodine monoxide

279

ClF^-

clorine monofluoride anion

clf-

280

BrF^-

bromine fluoride anion

brf-

281

BrF⁺

bromine fluoride cation

brf+

282

BrCl^-

bromine chloride anion

brcl-

283

BrCl⁺

bromine chloride cation

brcl+

284

Iodine monofluoride

285

ICl

Iodine monochloride

icl

286

IBr

Iodine monobromide

ibr

287

I₂

Iodine diatomic

288

I₂⁺

Iodine diatomic cation

i2+

289

DOCl

Hypochlorous acid-d

docl

290

HOI

Hypoiodous acid

hoi

291

FHF

Hydrogen difluoride

fhf

292

NH₂F

monofluoroamine

nh2f

293

H₂F₂

Hydrogen fluoride dimer

h2f2

294

CH₃I

methyl iodide

ch3i

295

SiH₃I

Silyl Iodide

sih3i

296

C₃⁺

carbon trimer cation

c3+

297

C₃H₃

Propargyl radical

propargyl

298

C₃H₃^-

Propargyl anion

c3h3-

299

C₃H₃⁺

cyclopropenyl cation

cpr+

300

C₃H₃⁺

Propargyl cation

c3h3+

301

Zn(CH₃)₂

dimethyl zinc

dmz

302

SiH₂(CH₃)₂

dimethylsilane

dms

303

KCN

Potassium cyanide

kcn

304

CuCN

Copper cyanide

cucn

305

N₃^-

azide anion

n3-

306

HCNN

diazomethyl radical

hcnn

307

CH₂N₂

diazirine

ch2n2

308

CH₂NN

diazomethane

ch2nn

309

CH₃NC

methyl isocyanide

ch3nc

310

NHCHNH₂

aminomethanimine

cn2h4

311

C₂H₅N

Aziridine

c2h5n

312

CH₂CHNH₂

aminoethene

313

CH₂NCH₃

N-methylmethanimine

nmm

314

NH₂BHNH₂

diaminoborane

nh2bhnh2

315

CH₃NHCH₃

Dimethylamine

ch3nhch3

316

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

317

CNO^-

fulminate

cno-

318

NCO^-

cyanate

nco-

319

SCN

thiocyanato radical

scn

320

SCN^-

thiocyanide anion

scn-

321

BO₂

Boron dioxide

bo2

322

N₂O⁺

Nitrous oxide cation

n2o+

323

OCS⁺

Carbonyl sulfide cation

cos+

324

SiO₂

silicon dioxide

sio2

325

CS₂⁺

Carbon disulfide cation

cs2+

326

SCTe

Carbon sulfide Telluride

scte

327

NO₂^-

Nitrogen dioxide anion

no2-

328

PO₂

Phosphorus dioxide

po2

329

PO₂^-

Phosphorus dioxide anion

po2-

330

PO₂⁺

Phosphorus dioxide cation

po2+

331

O₃^-

Ozone anion

o3-

332

O₃⁺

Ozone cation

o3+

333

SO₂^-

Sulfur dioxide anion

so2-

334

SO₂⁺

Sulfur dioxide cation

so2+

335

TeO₂

Tellurium Dioxide

teo2

336

CS₂H⁺

Carbon disulfide, protonated

cs2h+

337

HNCO

Isocyanic acid

hnco

338

HOCN

cyanic acid

hocn

339

HCO₂^-

formate anion

hco2-

340

HNNO

nitrosoazane

hnno

341

HOCO⁺

Hydrocarboxyl cation

hoco+

342

HNO₂

Nitrous acid

hno2

343

HNO₂⁺

nitrous acid cation

hno2+

344

CH₂CO⁺

Ketene cation

ch2co+

345

HCCOH

ethynol

hccoh

346

CH₂O₂

Dioxirane

diox

347

CH₃CO^-

Acetyl anion

ch3co-

348

CH₃CO⁺

acetyl cation

ch3co+

349

CH₃OO

methylperoxy radical

ch3oo

350

CH₃OO^-

methylperoxy anion

ch3oo-

351

CH₃OO⁺

methylperoxy cation

ch3oo+

352

CH₂CHOH

ethenol

ch2choh

353

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

354

CH₃OOH

Methyl peroxide

ch3ooh

355

H₂OH₂CO

water formaldehyde dimer

h2oh2co

356

CH₃CH₂OH

Ethanol

etoh

357

CH₃OCH₃

Dimethyl ether

meome

358

CH₃OHH₂O

methanol water dimer

ch3ohh2o

359

H₂OCH₃OH

water methanol dimer

h2och3oh

360

ZnF₂

Zinc difluoride

znf2

361

FCN

Cyanogen fluoride

fcn

362

ClCN

chlorocyanogen

clcn

363

ICN

Cyanogen iodide

icn

364

MgCl₂

Magnesium dichloride

mgcl2

365

ZnCl₂

Zinc dichloride

zncl2

366

CaF₂

Calcium difluoride

caf2

367

INO

Nitrosyl iodide

ino

368

CF₂^-

Difluoromethylene anion

cf2-

369

CF₂⁺

Difluoromethylene cation

cf2+

370

CCl₂

dichloromethylene

ccl2

371

CCl₂⁺

dichloromethylene cation

ccl2+

372

SiCl₂

Dichlorosilylene

sicl2

373

FOO

Dioxygen monofluoride radical

foo

374

ClOO

chloroperoxy radical

cloo

375

ClOO⁺

chloroperoxy cation

cloo+

376

OClO⁺

Chlorine dioxide cation

oclo+

377

ClS₂

Sulfur chloride

cls2

378

NF₂

Difluoroamino radical

nf2

379

NF₂⁺

Difluoroamino cation

nf2+

380

F₂O

Difluorine monoxide

f2o

381

SF₂⁺

sulfur difluoride cation

sf2+

382

Cl₂O

Dichlorine monoxide

cl2o

383

I₃^-

triiodide

i3-

384

HCCF⁺

fluoroacetylene cation

hccf+

385

HFCO

formyl fluoride

hfco

386

BHF₂

Difluoroborane

bhf2

387

BHCl₂

Borane, dichloro-

bhcl2

388

CH₂FCl

fluorochloromethane

ch2fcl

389

CH₂FI

fluoroiodomethane

ch2fi

390

CH₂ClI

chloroiodomethane

ch2cli

391

CH₂BrI

bromoiodomethane

ch2bri

392

CH₂I₂

Diiodomethane

ch2i2

393

CH₂CHF⁺

fluoroethene cation

ch2chf+

394

C₂H₃Cl

Ethene, chloro-

ch2chcl

395

C₂H₃Br

vinyl bromide

c2h3br

396

C₂H₃I

Vinyl iodide

c2h3i

397

C₂H₅F

fluoroethane

c2h5f

398

CH₃CH₂Cl

Ethyl chloride

c2h5cl

399

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

400

C₂H₅I

Ethyl iodide

c2h5i

401

XeF₂

Xenon difluoride

xef2

402

C₄⁺

Carbon tetramer cation

c4+

403

C₂H₃CCH

1-Buten-3-yne

c2h3cch

404

H₂CCCCH₂

Butatriene

h2cccch2

405

C₄H₆

Cyclobutene

c822355

406

C₄H₆

Methylenecyclopropane

c6142730

407

CH₂CCHCH₃

1,2-Butadiene

butad12

408

CH₃CCCH₃

2-Butyne

c503173

409

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

410

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

411

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

412

B(CH₃)₃

trimethylborane

bme3

413

Al(CH₃)₃

trimethyl aluminum

tma

414

C(CH₃)₃

Tert-butyl radical

tbutyl

415

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

416

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

417

CH₃CH(CH₃)CH₃

Isobutane

isobutane

418

SiH(CH₃)₃

trimethylsilane

trimsi

419

C₂N₂⁺

Cyanogen cation

c2n2+

420

P₄

Phosphorus tetramer

421

HCCCN

Cyanoacetylene

hcccn

422

C₃H₃N

acrylonitrile

ch2chcn

423

C₃H₇N

Cyclopropylamine

cpram

424

C₃H₇N

Azetidine

azet

425

C₂H₈N₂

Ethylenediamine

ethdiam

426

CH₃NHNHCH₃

dimethyl hydrazine

dmh

427

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

428

N(CH₃)₃

Trimethylamine

trimeam

429

Li₂O₂

dilithium dioxide

li2o2

430

K₂O₂

dipotassium dioxide

k2o2

431

B₂O₂

Diboron dioxide

b2o2

432

CO₃^--

carbonate

co3--

433

NO₃

Nitrogen trioxide

no3

434

SO₃^-

Sulfur trioxide anion

so3-

435

SO₃⁺

Sulfur trioxide cation

so3+

436

TeO₃

Tellurium trioxide

teo3

437

HCO₃^-

bicarbonate anion

hco3-

438

C₂H₂CO

cyclopropenone

c2h2co

439

HCCCHO

2-propynal

hcccho

440

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

441

H₂CS₃

thiocarbonic acid

h2cs3

442

C₂H₃NO

Nitrosoethylene

c2h3no

443

CH₃COO^-

acetate anion

ch3coo-

444

CH₃ONO

Methyl nitrite

ch3ono

445

H₃BO₃

Boric acid

h3bo3

446

C₃H₄O

2-Propyn-1-ol

c107197

447

C₃H₄O

allenol

c9000071

448

C₃H₄O

Cyclopropanone

cpone

449

C₃H₄O

Methylketene

c6004440

450

NH₂CONH₂⁺

Urea cation

urea+

451

NH₂CSNH₂

Thiourea

thiourea

452

C₂H₄O₂

1,3-dioxetane

c2h4o2

453

CH₃COOH

Acetic acid

ch3cooh

454

CH₃OCHO

methyl formate

ch3ocho

455

CHOCH₂OH

hydroxy acetaldehyde

haa

456

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

457

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

458

HCOOHH₂O

Formic acid water dimer

hcoohh2o

459

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

460

CH₃CONH₂

Acetamide

acetamide

461

C₃H₆O

Propylene oxide

prox

462

CH₃COCH₃

Acetone

acetone

463

C₃H₆S

Thietane

thietane

464

C₃H₆S

Thiirane, methyl-

methiirane

465

C₂H₆O₂

1,2-Ethanediol

ethdiol

466

CH₃OOCH₃

dimethylperoxide

dmp

467

CH₃SOCH₃

Dimethyl sulfoxide

dmso

468

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

469

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

470

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

471

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

472

C₃H₇SH

1-Propanethiol

prsh

473

CH₃CHSHCH₃

2-Propanethiol

isoprsh

474

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

475

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

476

Na₂F₂

Sodium Fluoride Dimer

na2f2

477

Na₂Cl₂

Disodium dichloride

na2cl2

478

C₂F₂

difluoroacetylene

c2f2

479

C₂Cl₂

dichloroacetylene

c2cl2

480

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

481

ClNO₂

Nitryl chloride

clno2

482

N₂F₂

(Z)-Difluorodiazene

n2f2_z

483

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

484

CCl₂O

Phosgene

cl2co

485

AlF₂Cl

Aluminum chloride difluoride

alclf2

486

AlFCl₂

Aluminum dichloride fluoride

alcl2f

487

AlCl₃

Aluminum trichloride

alcl3

488

AlBr₃

Aluminum Bromide

albr3

489

ClO₃

Chlorine trioxide

clo3

490

ClO₃^-

chlorate anion

clo3-

491

BrO₃^-

Bromate anion

bro3-

492

CF₃

Trifluoromethyl radical

cf3

493

CCl₃

Trichloromethyl radical

ccl3

494

CCl₃^-

Trichloromethyl anion

ccl3-

495

CCl₃⁺

Trichloromethyl cation

ccl3+

496

SiCl₃

trichlorosilyl radical

sicl3

497

SiCl₃⁺

trichlorosilyl cation

sicl3+

498

FSSF

Difluorodisulfane

fssf

499

SOCl₂

thionyl chloride

socl2

500

SeOCl₂

selenium oxychloride

seocl2

501

NF₃⁺

Nitrogen trifluoride cation

nf3+

502

PF₃

Phosphorus trifluoride

pf3

503

PCl₃

Phosphorus trichloride

pcl3

504

SbF₃

Antimony Trifluoride

sbf3

505

SbCl₃

Antimony Trichloride

sbcl3

506

AsBr₃

Arsenic tribromide

asbr3

507

NI₃

Nitrogen triiodide

ni3

508

PI₃

Phosphorus triiodide

pi3

509

ClSSCl

Disulfur dichloride

s2cl2

510

BrF₃

Bromine trifluoride

brf3

511

IF₃

iodone trifluoride

if3

512

CHF₂Cl

difluorochloromethane

chf2cl

513

CHFCl₂

fluorodichloromethane

chfcl2

514

CHCl₃

Chloroform

chcl3

515

SiHCl₃

Trichlorosilane

sihcl3

516

CHF₂I

difluoroiodomethane

chf2i

517

CHFClI

fluorochloroiodomethane

chfcli

518

CHCl₂I

dichloroiodomethane

chcl2i

519

CHBr₃

bromoform

chbr3

520

CHI₃

Iodoform

chi3

521

C₂H₂F₂

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

c2h2f2e

522

C₂H₂F₂

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

c2h2f2z

523

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

524

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

525

CHClCHCl

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

chclchcle

526

CHClCHCl

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

chclchclz

527

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

528

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

529

CH₃COF

Acetyl fluoride

ch3cof

530

CH₃COCl

Acetyl Chloride

ch3cocl

531

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

532

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

533

CH₂CFCH₃

2-fluoropropene

2fpro

534

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

535

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

536

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

537

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

538

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

539

C₅H₅^-

cylopentadienyl anion

c5h5-

540

C₅H₆

1,3-Cyclopentadiene

c542927

541

C₅H₆

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

c78808

542

C₅H₆

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

c2004695

543

C₅H₆

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

c1574409

544

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

545

C₅H₆

Cyclopropylacetylene

c6746947

546

C₅H₇

1,3-pentadienyl radical

pdyl

547

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

548

C₅H₈

1,2-Pentadiene

c591957

549

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

550

C₅H₈

1,3-Pentadiene, (E)-

c2004708

551

C₅H₈

1,4-Pentadiene

c591935

552

C₅H₈

1-pentyne

a1pentyne

553

C₅H₈

2,3-Pentadiene

c591968

554

C₅H₈

Cyclobutane, methylene-

c1120565

555

C₅H₈

Cyclopentene

c142290

556

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

557

C₅H₁₀

1-Butene, 2-methyl-

c563462

558

C₅H₁₀

2-Butene, 2-methyl-

c513359

559

C₅H₁₀

2-Pentene, (E)-

c646048

560

C₅H₁₀

2-Pentene, (Z)-

c627203

561

C₅H₁₀

Cyclopentane

c287923

562

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

563

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

564

C₅H₁₂

Butane, 2-methyl-

buta2

565

C₅H₁₂

Pentane

pentane

566

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

567

Si(CH₃)₄

tetramethylsilane

tms

568

N₂O₃

Dinitrogen trioxide

n2o3

569

C₃H₂N₂

Malononitrile

c3h2n2

570

C₂H₃N₃

1H-1,2,4-Triazole

c288880

571

C₃H₄N₂

1H-Pyrazole

1hpyraz

572

C₄H₅N

(E)-2-Butenenitrile

c627269

573

C₄H₅N

(Z)-2-Butenenitrile

c1190767

574

C₄H₅N

2H-pyrrole

pyrrole2

575

C₄H₅N

3H-pyrrole

pyrrole3

576

C₄H₅N

Cyclopropanecarbonitrile

c5500210

577

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

578

C₃H₆N₂

3-Aminopropionitrile

c151188

579

C₅H₈

Bicyclo[2.1.0]pentane

c185944

580

C₅H₈

Spiropentane

c157404

581

C₄H₉N

Cyclobutylamine

cbam

582

C₄H₉N

Pyrrolidine

pyrrolidine

583

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

584

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

585

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

586

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

587

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

588

C₃O₂⁺

Carbon suboxide cation

c3o2+

589

CaCO₃

Calcium Carbonate

caco3

590

PO₄^---

phosphate

po4---

591

SO₄^--

sulfate

so4--

592

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

593

CHOCOOH

oxo acetic acid

oaa

594

H₂SO₄

Sulfuric acid

h2so4

595

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

596

CH₃NO₃

Methyl nitrate

ch3no3

597

C₄H₄O

Furan

furan

598

C₄H₄O⁺

Furan cation

furan+

599

C₄H₄S

Thiophene

furans

600

C₃H₄O₂

β–Propiolactone

beta

601

C₃H₄O₂

2-Propenoic acid

propenoic2

602

C₃H₄O₂

propanedial

603

C₃H₄O₂

propenalol

604

C₂H₄O₃

trioxolane124

triox

605

CH₂CHCONH₂

Acrylamide

c79061

606

CH₅N₃S

Hydrazinecarbothioamide

c79196

607

H₂NCH₂COOH

Glycine

glycine

608

C₄H₆O

cis-2-butenal

butenal2c

609

C₄H₆O

Cyclobutanone

cbutone

610

C₄H₆O

Furan, 2,3-dihydro-

furan23h

611

C₄H₆O

Furan, 2,5-dihydro-

furan25h

612

CHOCHCHCH₃

2-Butenal

butenal2

613

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

614

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

615

C₂H₆N₂O

Urea, methyl-

c598505

616

C₃H₆O₂

1,3-Dioxolane

dioxolane

617

CH₃COOCH₃

methyl acetate

aame

618

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

619

C₃H₇NO

dimethylformamide

dmf

620

C₃H₇NO

Propanamide

propanam

621

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

622

C₄H₈O

Cyclobutanol

c2919235

623

C₄H₈O

Furan, tetrahydro-

thf

624

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

625

CH₃COCH₂CH₃

2-Butanone

buta2one

626

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

627

CHOCH₂CH₂CH₃

Butanal

butanal

628

C₃H₈O₂

1,3-Propanediol

c504632

629

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

630

C₃H₈O₂

Methane, dimethoxy-

c109875

631

C₃H₈O₂

Propylene glycol

c57556

632

C₃H₈S₂

1,3-Propanedithiol

c109808

633

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

634

C₄H₁₀O

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

butanol2

635

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

636

C₄H₁₀O

Ethoxy ethane

etoet

637

C₄H₁₀O

Propane, 2-methoxy-

c598538

638

C₄H₁₀O⁺

1-Butanol cation

butanol1+

639

C₂H₅SC₂H₅

Diethyl sulfide

etset

640

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

641

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

642

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

643

FNO₃

Fluorine nitrate

fno3

644

TiCl₄

Titanium tetrachloride

ticl4

645

ClO₄^-

perchlorate anion

clo4-

646

BF₄^-

tetrafluoroboron anion

bf4-

647

ClFO₃

Perchloryl fluoride

clfo3

648

SO₂Cl₂

Sulfuryl chloride

so2cl2

649

F₃NO

Nitrogen trifluoride oxide

f3no

650

F₃PO

Phosphoryl fluoride

pf3o

651

Cl₃PO

Phosphoryl chloride

pcl3o

652

CF₄

Carbon tetrafluoride

cf4

653

SiF₄

Silicon tetrafluoride

sif4

654

CFCl₃

Trichloromonofluoromethane

cfcl3

655

CCl₄

Carbon tetrachloride

ccl4

656

CCl₄⁺

Carbon tetrachloride cation

ccl4+

657

SiCl₄

Silane, tetrachloro-

sicl4

658

CF₃I

trifluoroiodomethane

cf3i

659

CCl₃I

trichloroiodomethane

ccl3i

660

CFClBrI

fluorochlorobromoiodomethane

cfclbri

661

CF₂I₂

difluorodiiodomethane

cf2i2

662

CCl₂I₂

dichlorodiiodomethane

ccl2i2

663

CBr₃I

tribromoiododmethane

cbr3i

664

CI₄

tetraiodomethane

ci4

665

SiI₄

silicon tetraiodide

sii4

666

C₂HF₃

Trifluoroethylene

c2hf3

667

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

668

CHClCCl₂

Trichloroethylene

chclccl2

669

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

670

HSO₃F

Fluorosulfonic acid

hso3f

671

CHClCCHCl

1,3-dichloroallene

chclcchcl

672

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

673

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

674

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

675

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

676

CH₃CBr₃

1,1,1-tribromoethane

ch3cbr3

677

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

678

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

679

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

680

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

681

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

682

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

683

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

684

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

685

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

686

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

687

CH₃CClCHCH₃

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

bute2cl2e

688

CH₃CClCHCH₃

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

bute2cl2z

689

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

690

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

691

C₄H₉F

1-fluorobutane

butaf1

692

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

693

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

694

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

695

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

696

XeF₄

Xenon tetrafluoride

xef4

697

C₆H₄

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

c6h4e

698

C₆H₄

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

c6h4z

699

C₆H₄

Benzyne

benzyne

700

C₆H₅

phenyl

701

C₆H₆

2,4-Hexadiyne

hexadiyne

702

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

703

C₆H₆

Benzene

benzene

704

C₆H₆⁺

Benzene cation

c6h6+

705

C₆H₈

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

c821078

706

C₆H₈

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

hexatri135

707

C₆H₈

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

hetr234c

708

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

709

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

710

C₆H₈

3-Methylenecyclopentene

c930267

711

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

712

C₆H₈

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

c30830207

713

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

714

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

715

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

716

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

717

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

718

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

719

C₆H₁₀

1-Hexyne

hexyne1

720

C₆H₁₀

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

hexdi24ee

721

C₆H₁₀

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

hexdi24ez

722

C₆H₁₀

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

hexdi24zz

723

C₆H₁₀

2-Hexyne

c764352

724

C₆H₁₀

cyclohexene

725

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

726

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

727

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

728

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

729

C₆H₁₂

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

dmcb12t

730

C₆H₁₂

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

dmcb13t

731

C₆H₁₂

(E)-2-Hexene

e2hexene

732

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

733

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

734

C₆H₁₂

(Z)-hex-2-ene

z2hexene

735

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

736

C₆H₁₂

3-methylenepentane

c760214

737

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

738

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

739

C₆H₁₂

Cyclohexane

cyclohexane

740

C₆H₁₂

Cyclopentane, methyl-

c96377

741

C₆H₁₂

Ethylcyclobutane

c4806615

742

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

743

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

744

C₆H₁₄

Hexane

hexane

745

C₆H₁₄

Pentane, 2-methyl-

penta2

746

C₆H₁₄

Pentane, 3-methyl-

penta3

747

C₄N₂

2-Butynedinitrile

c4n2

748

C₂H₂N₄

sym-tetrazine

ttz

749

C₃H₃N₃

1,3,5-Triazine

triazine135

750

CH₃N₅

5-Aminotetrazole

c4418615

751

C₄H₄N₂

1,3-Diazine

diazine13

752

C₄H₄N₂

Pyrazine

pyrazine

753

C₄H₄N₂

Pyridazine

pyridazine

754

C₄H₄N₂

Succinonitrile

c110612

755

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

756

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

757

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

758

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

759

C₅H₅N

E-2,4-pentadienenitrile

bdcn

760

C₅H₅N

Pyridine

pyridine

761

B₃N₃H₆

borazine

762

C₆H₆

Fulvene

fulvene

763

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

764

C₅H₇N

(E)-2-Pentenenitrile

c26294984

765

C₅H₇N

(E)-3-Pentenenitrile

c16529661

766

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

767

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

768

C₅H₇N

Cyclobutanecarbonitrile

c4426113

769

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

770

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

771

C₅H₉N

Pentanenitrile

c110598

772

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

773

C₅H₁₁N

Cyclopentanamine

cypentam

774

C₅H₁₁N

Piperidine

piper

775

C₄H₁₂N₂

1,2-Butanediamine

c4426486

776

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

777

Li₂CO₃

Lithium Carbonate

li2co3

778

C₂O₄^--

oxalate anion

c2o4

779

C₂H₃NO₃

Oxamic acid

oxamic

780

C₄H₄O₂

2(5H)-Furanone

furanone

781

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

782

C₂H₄N₂O₂

Oxalamide

oxalamide

783

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

784

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

785

C₄H₅NO

3-Methylisoxazole

isox3m

786

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

787

C₄H₅NS

4-Methylthiazole

c693958

788

C₅H₆S

Thiophene, 2-methyl-

c554143

789

C₅H₆S

Thiophene, 3-methyl-

c616444

790

C₄H₆O₂

2,3-Butanedione

c431038

791

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

792

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

793

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

794

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

795

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

796

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

797

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

798

C₄H₆OS

Vinyl sulfoxide

c1115157

799

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

800

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

801

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

802

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

803

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

804

C₄H₇NO

2-Pyrrolidinone

c616455

805

C₄H₇NO

Ethoxyacetonitrile

etoaccn

806

C₄H₇NO

Methacrylamide

c79390

807

C₄H₇NO

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

c1120645

808

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

809

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

810

CH₃CH(NH₂)COOH

Alanine

alanine

811

CH₃NHCH₂COOH

Sarcosine

sarcosine

812

NH₂CH₂CH₂COOH

β–alanine

betaalanine

813

NH₂COOC₂H₅

Urethane

urethane

814

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

815

C₅H₈O

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

c1487156

816

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

817

NH₂CONHC₂H₅

Urea, ethyl-

c625525

818

C₄H₈O₂

1,3-Dioxane

dioxan13

819

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

820

C₄H₈O₂

1,4-Dioxane

dioxan14

821

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

822

C₄H₈OS

s-Ethyl thioacetate

c625605

823

C₃H₈O₃

1,2,3-Propanetriol

glycerin

824

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

825

C₄H₉NO

Butanamide

c541355

826

C₄H₉NO

Propanamide, 2-methyl-

c563837

827

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

828

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

829

C₅H₁₀O

2-Pentanone

mpk

830

C₅H₁₀O

Cyclopentanol

c96413

831

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

832

C₅H₁₀O

Pentanal

pal

833

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

834

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

835

C₅H₁₀S

Cyclopentanethiol

c1679078

836

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

837

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

838

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

839

C₄H₁₀O₂

1,3-Butanediol

budiol13

840

C₄H₁₀O₂

1,4-Butanediol

budiol14

841

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

842

C₄H₁₀OS

Diethyl sulfoxide

c70291

843

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

844

C₄H₁₁NO

Diethylhydroxylamine

c3710847

845

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

846

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

847

C₅H₁₂O

1-Pentanol

pentanol1

848

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

849

C₅H₁₂O

2-Pentanol

peol2

850

C₅H₁₂O

3-Pentanol

pentan3ol

851

C₅H₁₂O

Butane, 1-methoxy-

meobu

852

C₅H₁₂O

Propane, 1-ethoxy-

proet

853

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

854

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

855

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

856

C₅H₁₂S

1-Pentanethiol

c110667

857

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

858

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

859

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

860

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

861

C₅H₁₂S

Ethyl propyl sulfide

c4110503

862

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

863

C₅H₁₂S

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

c6163640

864

CF₃CN

Acetonitrile, trifluoro-

cf3cn

865

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

866

B₂F₄

Diboron tetrafluoride

b2f4

867

C₂F₄

Tetrafluoroethylene

c2f4

868

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

869

C₂FCl₃

fluorotrichloroethene

c2fcl3

870

C₂Cl₄

Tetrachloroethylene

c2cl4

871

PCl₅

Phosphorus pentachloride

pcl5

872

SbCl₅

Antimony pentachloride

sbcl5

873

BrF₅

bromine pentafluoride

brf5

874

ClF₅

chlorinepentafluoride

clf5

875

IF₅

pentafluoroiodine

if5

876

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

877

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

878

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

879

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

880

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

881

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

882

C₄H₈Cl₂

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

c2211678

883

C₄H₈Cl₂

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

c4028562

884

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

885

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

886

C₆H₅CH₂

benzyl radical

benzyl

887

C₆H₅CH₃

toluene

888

C₇H₈

cycloheptatriene

cht

889

C₇H₈

Norbornadiene

norbor

890

C₇H₈

Quadricyclane

qucy

891

C₇H₁₂

Norbornane

nor

892

C₇H₁₆

2-methylhexane

2mhex

893

C₇H₁₆

3-methylhexane

hex3m

894

C₇H₁₆

heptane

895

C₆H₇N

2-Methylpyridine

896

C₆H₅NH₂

aniline

897

C₆H₁₃N

2-Methylpiperidine

pip2m

898

C₆H₁₃N

cyclohexanamine

cham

899

C₆H₁₅N

triethylamine

tea

900

N₂O₅

Dinitrogen pentoxide

n2o5

901

C₄H₂O₃

Maleic Anhydride

malan

902

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

903

C₅H₄O₂

furfural

904

C₆H₅O

phenoxy radical

phenoxy

905

C₅H₅NO

2(1H)-Pyridinone

c72762006

906

C₅H₅NO

2(3H)-Pyridinone

c9000048

907

C₅H₅NO

2(5H)-Pyridinone

c9000037

908

C₅H₅NO

2-Pyridinol

c109104

909

C₅H₅NO

3(2H)-Pyridinone

c9000004

910

C₅H₅NO

3(4H)-Pyridinone

c9000026

911

C₅H₅NO

3(6H)-Pyridinone

c9000015

912

C₅H₅NO

3-Pyridinol

c109002

913

C₅H₅NO

4(1H)-Pryidinone

c9000060

914

C₅H₅NO

4(3H)-Pryidinone

c9000059

915

C₅H₅NO

4-Pyridinol

c626642

916

C₆H₅OH

phenol

917

C₆H₆O

2,4-Cyclohexadienone

c24599573

918

C₆H₅SH

Benzenethiol

phsh

919

HO₂CCHNH₂CH₂OH

Serine

serine

920

C₄H₈O₂S

Sulfolane

sulfolane

921

CH(C₂H₃)₃

trivinyl methane

tvm

922

C₆H₁₀O

cyclohexanone

chexo

923

C₆H₁₂O

hexanal

c6h12o

924

C₃H₇OC₃H₇

di-n-propyl ether

propr

925

CF₃COCl

trifluoroacetyl chloride

cf3cocl

926

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

927

CF₃CHCl₂

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

cf3chcl2

928

CHCl₂CClF₂

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

chcl2cclf2

929

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

930

C₆H₅F

Fluorobenzene

bzf

931

C₆H₅Cl

chlorobenzene

bzcl

932

C₆H₅Br

bromobenzene

bzbr

933

C₆H₅CCH

phenylacetylene

phac

934

C₆H₅CHCH₂

Styrene

styrene

935

C₈H₈

cubane

936

C₈H₈

cyclooctatetraene

cot

937

C₆H₅CH₂CH₃

Ethylbenzene

etbz

938

CH₃C₆H₄CH₃

meta-xylene

mxylene

939

CH₃C₆H₄CH₃

paraxylene

pxylene

940

C₈H₁₆

cyclooctane

cyclooct

941

(CH₃)₃CC(CH₃)₃

tetramethylbutane

tmb

942

C₈H₁₈

Octane

c8h18

943

C₆H₅CN

phenyl cyanide

phcn

944

C₆H₁₂N₂

Triethylenediamine

ted

945

C₄O₄^--

squarate dianion

c4o4--

946

S₈

Octasulfur

947

C₆H₄O₂

parabenzoquinone

pbq

948

C₄H₄N₂O₂

Uracil

uracil

949

C₆H₅OCH₃

Anisole

anisole

950

C₆H₁₂O₂

Methyl pivalate

c598981

951

C₆H₁₂O₂

Hexanoic acid

hexa

952

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

953

CF₂ClCFCl₂

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

cf2clcfcl2

954

CF₃CCl₃

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

cf3ccl3

955

C₂F₆

hexafluoroethane

c2f6

956

IF₇

Iodine heptafluoride

if7

957

C₆H₄F₂

metadifluorobenzene

mdfb

958

C₆H₄F₂

orthodifluorobenzene

odfb

959

C₆H₄F₂

1,4-difluorobenzene

pdfb

960

C₆H₄Cl₂

1,3-dichlorobenzene

dcb13

961

C₉H₁₂

n-propyl benzene

prbz

962

C₅H₄N₄

purine

963

C₈H₇N

Indole

indole

964

C₃H₃N₃O₃

cyanuric acid

cyanuric

965

C₆H₅NO₂

Nitrobenzene

c6h5no2

966

C₆H₅COOH

benzoic acid

benzo

967

C₆H₃F₃

Benzene trifluoride 123

bzf3a

968

C₁₀H₁₆

adamantane

969

C₁₀H₂₂

Decane

decane

970

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

971

C₃F₈

perfluoropropane

c3f8

972

Fe(CO)₅

Iron pentacarbonyl

ipc

973

Fe(C₅H₅)₂

ferrocene

fecp2

974

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

975

C₁₂H₈

Acenaphthylene

acenaph

976

C₁₂H₁₀

biphenyl

977

C₁₂H₁₀

Heptalene

heptalene

978

C₆H₁₂O₆

Inositol

inositol

979

C₆F₆

hexafluorobenzene

c6f6

980

C₁₃H₁₀

Fluorene

fluorene

981

C₁₄H₁₀

Anthracene

anth

982

C₁₄H₁₀

Phenanthrene

phenanthrene

983

C₁₆H₁₀

Pyrene

pyrene

984

C₁₈H₁₂

Tetracene

tetracene

985

C₂₄H₁₂

Coronene

coronene

986

C₆₀

Buckminsterfullerene

c60

	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. HF vs MP2 Bad vib. Calc. vs exp. 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
You are here: Resources > Info on Results > Calculations Done > Method and basis set