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	hartrees
Energy at 0K	-363.421828
Energy at 298.15K	-363.430042
Nuclear repulsion energy	401.111439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3529	66.58
2	A'	3305	3144	4.55
3	A'	3285	3124	1.27
4	A'	3236	3077	21.92
5	A'	3224	3066	33.23
6	A'	3213	3056	2.92
7	A'	3207	3050	1.83
8	A'	1704	1620	2.85
9	A'	1659	1578	1.91
10	A'	1589	1511	7.78
11	A'	1556	1480	5.35
12	A'	1515	1441	25.34
13	A'	1486	1413	12.85
14	A'	1412	1343	36.25
15	A'	1401	1332	4.47
16	A'	1330	1265	7.16
17	A'	1284	1221	10.50
18	A'	1243	1183	4.08
19	A'	1186	1128	1.08
20	A'	1159	1102	1.01
21	A'	1129	1073	24.92
22	A'	1104	1050	4.06
23	A'	1053	1002	4.74
24	A'	916	871	6.03
25	A'	889	846	0.35
26	A'	784	746	2.70
27	A'	618	588	1.20
28	A'	554	527	0.07
29	A'	404	384	3.98
30	A"	975	927	0.02
31	A"	931	885	2.05
32	A"	865	823	3.80
33	A"	858	816	0.64
34	A"	786	747	11.81
35	A"	757	720	78.81
36	A"	733	697	31.94
37	A"	623	592	5.25
38	A"	588	559	0.78
39	A"	434	413	0.55
40	A"	395	375	90.81
41	A"	247	235	0.00
42	A"	217	206	11.74

Atom	x (Å)	y (Å)
N1	-1.084	1.558
C2	-2.240	0.809
C3	-1.929	-0.521
C4	0.418	-1.680
C5	1.775	-1.403
C6	2.246	-0.074
C7	1.369	0.999
C8	0.000	0.713
C9	-0.495	-0.614
H10	-1.043	2.563
H11	-3.206	1.296
H12	-2.633	-1.343
H13	0.062	-2.708
H14	2.493	-2.219
H15	3.317	0.111
H16	1.734	2.023

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3771	2.2442	3.5698	4.1162	3.7085	2.5166	1.3746	2.2504	1.0063	2.1379	3.2880	4.4169	5.2021	4.6328	2.8561
C2	1.3771		1.3659	3.6414	4.5837	4.5715	3.6141	2.2419	2.2512	2.1242	1.0823	2.1869	4.2027	5.6183	5.6001	4.1549
C3	2.2442	1.3659		2.6176	3.8074	4.1984	3.6315	2.2902	1.4367	3.2095	2.2213	1.0816	2.9569	4.7365	5.2835	4.4596
C4	3.5698	3.6414	2.6176		1.3848	2.4327	2.8425	2.4297	1.4040	4.4880	4.6898	3.0695	1.0874	2.1435	3.4073	3.9300
C5	4.1162	4.5837	3.8074	1.3848		1.4095	2.4355	2.7621	2.4034	4.8652	5.6654	4.4081	2.1532	1.0868	2.1608	3.4263
C6	3.7085	4.5715	4.1984	2.4327	1.4095		1.3853	2.3797	2.7934	4.2154	5.6214	5.0405	3.4208	2.1588	1.0870	2.1590
C7	2.5166	3.6141	3.6315	2.8425	2.4355	1.3853		1.3987	2.4650	2.8750	4.5851	4.6365	3.9299	3.4080	2.1400	1.0874
C8	1.3746	2.2419	2.2902	2.4297	2.7621	2.3797	1.3987		1.4166	2.1237	3.2587	3.3403	3.4214	3.8487	3.3709	2.1728
C9	2.2504	2.2512	1.4367	1.4040	2.4034	2.7934	2.4650	1.4166		3.2242	3.3163	2.2583	2.1665	3.3919	3.8802	3.4528
H10	1.0063	2.1242	3.2095	4.4880	4.8652	4.2154	2.8750	2.1237	3.2242		2.5075	4.2173	5.3854	5.9473	5.0016	2.8282
H11	2.1379	1.0823	2.2213	4.6898	5.6654	5.6214	4.5851	3.2587	3.3163	2.5075		2.7003	5.1682	6.6959	6.6296	4.9930
H12	3.2880	2.1869	1.0816	3.0695	4.4081	5.0405	4.6365	3.3403	2.2583	4.2173	2.7003		3.0207	5.2000	6.1244	5.5130
H13	4.4169	4.2027	2.9569	1.0874	2.1532	3.4208	3.9299	3.4214	2.1665	5.3854	5.1682	3.0207		2.4795	4.3055	5.0173
H14	5.2021	5.6183	4.7365	2.1435	1.0868	2.1588	3.4080	3.8487	3.3919	5.9473	6.6959	5.2000	2.4795		2.4713	4.3095
H15	4.6328	5.6001	5.2835	3.4073	2.1608	1.0870	2.1400	3.3709	3.8802	5.0016	6.6296	6.1244	4.3055	2.4713		2.4823
H16	2.8561	4.1549	4.4596	3.9300	3.4263	2.1590	1.0874	2.1728	3.4528	2.8282	4.9930	5.5130	5.0173	4.3095	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.804	N1	C2	H11	120.275
N1	C8	C7	130.314	N1	C8	C9	107.456
C2	N1	C8	109.120	C2	N1	H10	125.345
C2	C3	C9	106.856	C2	C3	H12	126.247
C3	C2	H11	129.921	C3	C9	C4	134.284
C3	C9	C8	106.764	C4	C5	C6	121.052
C4	C5	H14	119.796	C4	C9	C8	118.952
C5	C4	C9	119.039	C5	C4	H13	120.669
C5	C6	C7	121.252	C5	C6	H15	119.326
C6	C5	H14	119.152	C6	C7	C8	117.475
C6	C7	H16	121.183	C7	C6	H15	119.422
C7	C8	C9	122.230	C8	N1	H10	125.534
C8	C7	H16	121.342	C9	C3	H12	126.898
C9	C4	H13	120.292

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HSEh1PBE/6-31G*

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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Number	Element	Mulliken
1	N	-0.714
2	C	0.029
3	C	-0.254
4	C	-0.222
5	C	-0.177
6	C	-0.191
7	C	-0.186
8	C	0.308
9	C	0.074
10	H	0.352
11	H	0.183
12	H	0.165
13	H	0.161
14	H	0.156
15	H	0.158
16	H	0.158

	x	y	z	Total
	-0.901	2.015	0.000	2.208
CHELPG
AIM
ESP

	x	y	z
x	17.614	-1.447	0.000
y	-1.447	14.256	0.000
z	0.000	0.000	4.414

<r²>	280.596
(<r²>)^1/2	16.751

All results from a given calculation for C8H7N (Indole)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)