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	hartrees
Energy at 0K	-363.383964
Energy at 298.15K	-363.391937
HF Energy	-363.383964
Nuclear repulsion energy	398.891289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3570	56.18
2	A'	3203	3170	3.27
3	A'	3183	3151	0.79
4	A'	3134	3102	17.25
5	A'	3121	3089	29.24
6	A'	3111	3079	2.70
7	A'	3105	3073	2.23
8	A'	1620	1604	2.50
9	A'	1576	1560	1.96
10	A'	1512	1497	4.61
11	A'	1482	1467	3.18
12	A'	1446	1431	17.33
13	A'	1418	1404	4.36
14	A'	1358	1344	36.32
15	A'	1336	1322	5.19
16	A'	1277	1264	7.81
17	A'	1228	1215	9.67
18	A'	1191	1179	2.87
19	A'	1138	1127	0.89
20	A'	1113	1102	0.96
21	A'	1083	1072	18.61
22	A'	1058	1047	4.21
23	A'	1012	1001	4.46
24	A'	881	872	5.84
25	A'	857	848	0.29
26	A'	755	748	1.99
27	A'	595	589	1.04
28	A'	534	528	0.05
29	A'	390	386	3.35
30	A"	916	907	0.01
31	A"	871	862	1.21
32	A"	828	819	1.13
33	A"	793	785	5.57
34	A"	757	749	5.39
35	A"	729	721	53.26
36	A"	704	696	34.77
37	A"	599	592	5.67
38	A"	566	561	0.73
39	A"	418	413	0.02
40	A"	388	384	63.51
41	A"	237	235	0.02
42	A"	210	208	8.45

Atom	x (Å)	y (Å)
N1	-1.096	1.558
C2	-2.256	0.803
C3	-1.932	-0.535
C4	0.427	-1.686
C5	1.790	-1.398
C6	2.257	-0.064
C7	1.370	1.012
C8	0.000	0.718
C9	-0.499	-0.623
H10	-1.058	2.569
H11	-3.227	1.293
H12	-2.638	-1.362
H13	0.076	-2.722
H14	2.515	-2.216
H15	3.333	0.128
H16	1.731	2.044

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3838	2.2538	3.5837	4.1310	3.7249	2.5258	1.3807	2.2616	1.0120	2.1473	3.3018	4.4374	5.2231	4.6541	2.8684
C2	1.3838		1.3774	3.6602	4.6060	4.5958	3.6320	2.2579	2.2639	2.1338	1.0873	2.1988	4.2271	5.6462	5.6297	4.1755
C3	2.2538	1.3774		2.6248	3.8205	4.2154	3.6462	2.3032	1.4362	3.2251	2.2403	1.0870	2.9690	4.7539	5.3066	4.4797
C4	3.5837	3.6602	2.6248		1.3929	2.4451	2.8575	2.4420	1.4092	4.5068	4.7145	3.0818	1.0936	2.1540	3.4256	3.9511
C5	4.1310	4.6060	3.8205	1.3929		1.4130	2.4457	2.7716	2.4158	4.8834	5.6929	4.4277	2.1654	1.0932	2.1702	3.4421
C6	3.7249	4.5958	4.2154	2.4451	1.4130		1.3944	2.3888	2.8117	4.2337	5.6495	5.0638	3.4377	2.1671	1.0930	2.1728
C7	2.5258	3.6320	3.6462	2.8575	2.4457	1.3944		1.4008	2.4827	2.8846	4.6055	4.6577	3.9511	3.4246	2.1527	1.0936
C8	1.3807	2.2579	2.3032	2.4420	2.7716	2.3888	1.4008		1.4315	2.1318	3.2778	3.3595	3.4411	3.8646	3.3847	2.1800
C9	2.2616	2.2639	1.4362	1.4092	2.4158	2.8117	2.4827	1.4315		3.2412	3.3342	2.2631	2.1758	3.4083	3.9044	3.4762
H10	1.0120	2.1338	3.2251	4.5068	4.8834	4.2337	2.8846	2.1318	3.2412		2.5166	4.2366	5.4112	5.9718	5.0239	2.8380
H11	2.1473	1.0873	2.2403	4.7145	5.6929	5.6495	4.6055	3.2778	3.3342	2.5166		2.7195	5.1991	6.7292	6.6626	5.0144
H12	3.3018	2.1988	1.0870	3.0818	4.4277	5.0638	4.6577	3.3595	2.2631	4.2366	2.7195		3.0357	5.2229	6.1538	5.5393
H13	4.4374	4.2271	2.9690	1.0936	2.1654	3.4377	3.9511	3.4411	2.1758	5.4112	5.1991	3.0357		2.4904	4.3275	5.0447
H14	5.2231	5.6462	4.7539	2.1540	1.0932	2.1671	3.4246	3.8646	3.4083	5.9718	6.7292	5.2229	2.4904		2.4827	4.3313
H15	4.6541	5.6297	5.3066	3.4256	2.1702	1.0930	2.1527	3.3847	3.9044	5.0239	6.6626	6.1538	4.3275	2.4827		2.4973
H16	2.8684	4.1755	4.4797	3.9511	3.4421	2.1728	1.0936	2.1800	3.4762	2.8380	5.0144	5.5393	5.0447	4.3313	2.4973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.425	N1	C2	H11	120.208
N1	C8	C7	130.478	N1	C8	C9	107.060
C2	N1	C8	109.519	C2	N1	H10	125.193
C2	C3	C9	107.132	C2	C3	H12	125.903
C3	C2	H11	130.368	C3	C9	C4	134.576
C3	C9	C8	106.865	C4	C5	C6	121.245
C4	C5	H14	119.610	C4	C9	C8	118.559
C5	C4	C9	119.119	C5	C4	H13	120.642
C5	C6	C7	121.185	C5	C6	H15	119.447
C6	C5	H14	119.144	C6	C7	C8	117.430
C6	C7	H16	121.217	C7	C6	H15	119.368
C7	C8	C9	122.462	C8	N1	H10	125.288
C8	C7	H16	121.353	C9	C3	H12	126.965
C9	C4	H13	120.239

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: PBEPBE/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	-0.384
2	C	-0.060
3	C	-0.306
4	C	-0.262
5	C	-0.119
6	C	-0.117
7	C	-0.260
8	C	0.339
9	C	0.311
10	H	0.260
11	H	0.127
12	H	0.102
13	H	0.094
14	H	0.092
15	H	0.094
16	H	0.089

	x	y	z	Total
	-0.940	2.015	0.000	2.223
CHELPG
AIM
ESP

	x	y	z
x	18.857	-1.542	0.000
y	-1.542	15.037	0.000
z	0.000	0.000	5.428

<r²>	283.476
(<r²>)^1/2	16.837

All results from a given calculation for C8H7N (Indole)

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

States and conformations

All results from a given calculation for C₈H₇N (Indole)