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	hartrees
Energy at 0K	-363.683235
Energy at 298.15K	-363.691178
HF Energy	-363.683235
Nuclear repulsion energy	397.789395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3575	3555	47.03
2	A'	3188	3171	5.54
3	A'	3168	3151	2.01
4	A'	3116	3099	24.37
5	A'	3103	3086	39.00
6	A'	3092	3075	3.42
7	A'	3086	3069	3.22
8	A'	1596	1587	2.86
9	A'	1554	1546	1.78
10	A'	1498	1490	3.41
11	A'	1474	1466	1.71
12	A'	1432	1425	16.50
13	A'	1398	1390	9.04
14	A'	1341	1334	11.30
15	A'	1328	1320	17.24
16	A'	1261	1254	15.45
17	A'	1231	1224	10.20
18	A'	1185	1179	2.65
19	A'	1147	1140	1.48
20	A'	1112	1106	1.00
21	A'	1077	1071	14.52
22	A'	1058	1052	8.68
23	A'	1004	998	3.87
24	A'	881	876	6.03
25	A'	858	854	0.23
26	A'	750	746	1.74
27	A'	598	595	0.95
28	A'	536	533	0.04
29	A'	392	390	3.26
30	A"	912	906	0.01
31	A"	865	861	1.09
32	A"	829	825	1.04
33	A"	787	783	8.00
34	A"	757	753	4.75
35	A"	733	729	42.64
36	A"	704	700	34.93
37	A"	595	592	5.17
38	A"	564	561	0.77
39	A"	418	416	0.54
40	A"	369	367	61.78
41	A"	237	236	0.00
42	A"	210	209	8.75

Atom	x (Å)	y (Å)
N1	-1.105	1.562
C2	-2.268	0.798
C3	-1.936	-0.541
C4	0.433	-1.689
C5	1.799	-1.398
C6	2.264	-0.060
C7	1.372	1.017
C8	0.000	0.721
C9	-0.497	-0.626
H10	-1.071	2.574
H11	-3.239	1.283
H12	-2.636	-1.371
H13	0.085	-2.724
H14	2.524	-2.214
H15	3.338	0.134
H16	1.730	2.048

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3922	2.2615	3.5961	4.1461	3.7390	2.5362	1.3883	2.2707	1.0124	2.1525	3.3085	4.4479	5.2369	4.6668	2.8762
C2	1.3922		1.3792	3.6711	4.6215	4.6127	3.6468	2.2694	2.2721	2.1420	1.0853	2.1992	4.2351	5.6599	5.6456	4.1893
C3	2.2615	1.3792		2.6322	3.8316	4.2276	3.6564	2.3110	1.4414	3.2328	2.2414	1.0855	2.9745	4.7636	5.3174	4.4883
C4	3.5961	3.6711	2.6322		1.3963	2.4508	2.8637	2.4484	1.4123	4.5202	4.7235	3.0851	1.0922	2.1563	3.4300	3.9558
C5	4.1461	4.6215	3.8316	1.3963		1.4167	2.4519	2.7795	2.4220	4.9001	5.7063	4.4345	2.1670	1.0918	2.1722	3.4469
C6	3.7390	4.6127	4.2276	2.4508	1.4167		1.3981	2.3951	2.8186	4.2499	5.6645	5.0723	3.4420	2.1693	1.0916	2.1749
C7	2.5362	3.6468	3.6564	2.8637	2.4519	1.3981		1.4036	2.4882	2.8974	4.6188	4.6651	3.9559	3.4295	2.1551	1.0921
C8	1.3883	2.2694	2.3110	2.4484	2.7795	2.3951	1.4036		1.4357	2.1401	3.2872	3.3650	3.4461	3.8710	3.3896	2.1806
C9	2.2707	2.2721	1.4414	1.4123	2.4220	2.8186	2.4882	1.4357		3.2508	3.3406	2.2648	2.1773	3.4132	3.9100	3.4801
H10	1.0124	2.1420	3.2328	4.5202	4.9001	4.2499	2.8974	2.1401	3.2508		2.5233	4.2437	5.4224	5.9873	5.0394	2.8501
H11	2.1525	1.0853	2.2414	4.7235	5.7063	5.6645	4.6188	3.2872	3.3406	2.5233		2.7211	5.2056	6.7409	6.6768	5.0277
H12	3.3085	2.1992	1.0855	3.0851	4.4345	5.0723	4.6651	3.3650	2.2648	4.2437	2.7211		3.0383	5.2285	6.1608	5.5454
H13	4.4479	4.2351	2.9745	1.0922	2.1670	3.4420	3.9559	3.4461	2.1773	5.4224	5.2056	3.0383		2.4925	4.3308	5.0480
H14	5.2369	5.6599	4.7636	2.1563	1.0918	2.1693	3.4295	3.8710	3.4132	5.9873	6.7409	5.2285	2.4925		2.4849	4.3353
H15	4.6668	5.6456	5.3174	3.4300	2.1722	1.0916	2.1551	3.3896	3.9100	5.0394	6.6768	6.1608	4.3308	2.4849		2.5001
H16	2.8762	4.1893	4.4883	3.9558	3.4469	2.1749	1.0921	2.1806	3.4801	2.8501	5.0277	5.5454	5.0480	4.3353	2.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.374	N1	C2	H11	120.138
N1	C8	C7	130.566	N1	C8	C9	107.028
C2	N1	C8	109.406	C2	N1	H10	125.209
C2	C3	C9	107.306	C2	C3	H12	125.916
C3	C2	H11	130.488	C3	C9	C4	134.552
C3	C9	C8	106.886	C4	C5	C6	121.207
C4	C5	H14	119.643	C4	C9	C8	118.562
C5	C4	C9	119.162	C5	C4	H13	120.615
C5	C6	C7	121.167	C5	C6	H15	119.433
C6	C5	H14	119.150	C6	C7	C8	117.495
C6	C7	H16	121.219	C7	C6	H15	119.400
C7	C8	C9	122.406	C8	N1	H10	125.385
C8	C7	H16	121.286	C9	C3	H12	126.778
C9	C4	H13	120.223

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.340
2	C	-0.052
3	C	-0.278
4	C	-0.241
5	C	-0.088
6	C	-0.087
7	C	-0.231
8	C	0.314
9	C	0.342
10	H	0.238
11	H	0.102
12	H	0.074
13	H	0.064
14	H	0.061
15	H	0.064
16	H	0.058

	x	y	z	Total
	-0.937	1.964	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	18.958	-1.551	0.000
y	-1.551	15.129	0.000
z	0.000	0.000	5.359

<r²>	285.225
(<r²>)^1/2	16.889

All results from a given calculation for C8H7N (Indole)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₇N (Indole)