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	hartrees
Energy at 0K	-362.730674
Energy at 298.15K
HF Energy	-361.481567
Nuclear repulsion energy	400.568067

Atom	x (Å)	y (Å)
N1	-1.087	1.562
C2	-2.247	0.809
C3	-1.934	-0.522
C4	0.421	-1.684
C5	1.778	-1.407
C6	2.250	-0.073
C7	1.375	1.001
C8	0.000	0.713
C9	-0.494	-0.613
H10	-1.045	2.562
H11	-3.209	1.292
H12	-2.634	-1.339
H13	0.067	-2.706
H14	2.492	-2.218
H15	3.316	0.111
H16	1.737	2.020

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3829	2.2492	3.5786	4.1256	3.7163	2.5248	1.3794	2.2538	1.0012	2.1393	3.2872	4.4206	5.2055	4.6356	2.8607
C2	1.3829		1.3675	3.6517	4.5952	4.5834	3.6271	2.2495	2.2573	2.1253	1.0763	2.1827	4.2083	5.6239	5.6066	4.1640
C3	2.2492	1.3675		2.6262	3.8165	4.2087	3.6425	2.2948	1.4429	3.2094	2.2172	1.0756	2.9619	4.7403	5.2879	4.4652
C4	3.5786	3.6517	2.6262		1.3854	2.4375	2.8491	2.4331	1.4087	4.4918	4.6940	3.0742	1.0817	2.1391	3.4058	3.9307
C5	4.1256	4.5952	3.8165	1.3854		1.4147	2.4411	2.7665	2.4072	4.8705	5.6708	4.4127	2.1488	1.0808	2.1601	3.4271
C6	3.7163	4.5834	4.2087	2.4375	1.4147		1.3857	2.3835	2.7972	4.2195	5.6277	5.0456	3.4205	2.1586	1.0810	2.1553
C7	2.5248	3.6271	3.6425	2.8491	2.4411	1.3857		1.4045	2.4692	2.8798	4.5932	4.6415	3.9307	3.4074	2.1353	1.0817
C8	1.3794	2.2495	2.2948	2.4331	2.7665	2.3835	1.4045		1.4147	2.1243	3.2613	3.3387	3.4191	3.8471	3.3697	2.1738
C9	2.2538	2.2573	1.4429	1.4087	2.4072	2.7972	2.4692	1.4147		3.2222	3.3166	2.2595	2.1668	3.3905	3.8780	3.4510
H10	1.0012	2.1253	3.2094	4.4918	4.8705	4.2195	2.8798	2.1243	3.2222		2.5091	4.2119	5.3838	5.9466	5.0026	2.8342
H11	2.1393	1.0763	2.2172	4.6940	5.6708	5.6277	4.5932	3.2613	3.3166	2.5091		2.6931	5.1686	6.6954	6.6310	4.9993
H12	3.2872	2.1827	1.0756	3.0742	4.4127	5.0456	4.6415	3.3387	2.2595	4.2119	2.6931		3.0267	5.2010	6.1236	5.5123
H13	4.4206	4.2083	2.9619	1.0817	2.1488	3.4205	3.9307	3.4191	2.1668	5.3838	5.1686	3.0267		2.4742	4.2999	5.0124
H14	5.2055	5.6239	4.7403	2.1391	1.0808	2.1586	3.4074	3.8471	3.3905	5.9466	6.6954	5.2010	2.4742		2.4701	4.3050
H15	4.6356	5.6066	5.2879	3.4058	2.1601	1.0810	2.1353	3.3697	3.8780	5.0026	6.6310	6.1236	4.2999	2.4701		2.4777
H16	2.8607	4.1640	4.4652	3.9307	3.4271	2.1553	1.0817	2.1738	3.4510	2.8342	4.9993	5.5123	5.0124	4.3050	2.4777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.727	N1	C2	H11	120.390
N1	C8	C7	130.173	N1	C8	C9	107.533
C2	N1	C8	109.053	C2	N1	H10	125.351
C2	C3	C9	106.845	C2	C3	H12	126.192
C3	C2	H11	129.882	C3	C9	C4	134.125
C3	C9	C8	106.842	C4	C5	C6	121.034
C4	C5	H14	119.807	C4	C9	C8	119.033
C5	C4	C9	118.974	C5	C4	H13	120.658
C5	C6	C7	121.311	C5	C6	H15	119.284
C6	C5	H14	119.159	C6	C7	C8	117.353
C6	C7	H16	121.253	C7	C6	H15	119.405
C7	C8	C9	122.295	C8	N1	H10	125.596
C8	C7	H16	121.395	C9	C3	H12	126.963
C9	C4	H13	120.368

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP3/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H7N (Indole)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)