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	hartrees
Energy at 0K	-363.692257
Energy at 298.15K	-363.700500
HF Energy	-363.692257
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3728	3536	67.76
2	A'	3314	3143	5.85
3	A'	3293	3124	1.69
4	A'	3244	3077	25.33
5	A'	3231	3065	34.77
6	A'	3220	3054	2.68
7	A'	3214	3048	2.83
8	A'	1712	1623	3.24
9	A'	1668	1582	1.25
10	A'	1601	1518	10.43
11	A'	1563	1483	6.68
12	A'	1520	1441	26.54
13	A'	1489	1412	22.21
14	A'	1409	1336	5.52
15	A'	1394	1322	31.65
16	A'	1331	1263	6.99
17	A'	1287	1221	10.35
18	A'	1246	1182	4.60
19	A'	1195	1133	1.75
20	A'	1165	1105	1.75
21	A'	1136	1078	25.06
22	A'	1111	1054	5.51
23	A'	1053	998	4.49
24	A'	920	872	5.76
25	A'	894	848	0.41
26	A'	785	745	2.98
27	A'	622	590	1.18
28	A'	556	528	0.07
29	A'	405	384	4.03
30	A"	988	937	0.00
31	A"	941	893	2.10
32	A"	883	837	5.15
33	A"	868	823	0.29
34	A"	793	752	7.53
35	A"	760	721	91.04
36	A"	741	703	22.88
37	A"	625	593	4.56
38	A"	591	561	1.12
39	A"	434	412	1.04
40	A"	389	369	96.04
41	A"	249	236	0.01
42	A"	215	204	12.93

Atom	x (Å)	y (Å)
N1	-1.090	1.550
C2	-2.244	0.798
C3	-1.926	-0.527
C4	0.425	-1.675
C5	1.778	-1.394
C6	2.244	-0.065
C7	1.366	1.003
C8	0.000	0.711
C9	-0.493	-0.614
H10	-1.051	2.555
H11	-3.210	1.281
H12	-2.627	-1.349
H13	0.073	-2.703
H14	2.498	-2.206
H15	3.314	0.123
H16	1.727	2.027

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3773	2.2393	3.5632	4.1096	3.7049	2.5162	1.3751	2.2446	1.0053	2.1375	3.2814	4.4091	5.1943	4.6288	2.8565
C2	1.3773		1.3634	3.6386	4.5804	4.5706	3.6159	2.2455	2.2494	2.1227	1.0804	2.1811	4.1986	5.6136	5.5984	4.1563
C3	2.2393	1.3634		2.6156	3.8036	4.1955	3.6302	2.2896	1.4353	3.2036	2.2184	1.0804	2.9544	4.7315	5.2795	4.4571
C4	3.5632	3.6386	2.6156		1.3824	2.4297	2.8389	2.4241	1.4031	4.4801	4.6855	3.0695	1.0861	2.1403	3.4030	3.9250
C5	4.1096	4.5804	3.8036	1.3824		1.4077	2.4316	2.7553	2.4011	4.8574	5.6602	4.4057	2.1496	1.0857	2.1583	3.4214
C6	3.7049	4.5706	4.1955	2.4297	1.4077		1.3829	2.3750	2.7917	4.2104	5.6185	5.0381	3.4162	2.1557	1.0857	2.1560
C7	2.5162	3.6159	3.6302	2.8389	2.4316	1.3829		1.3970	2.4637	2.8729	4.5850	4.6346	3.9249	3.4027	2.1369	1.0861
C8	1.3751	2.2455	2.2896	2.4241	2.7553	2.3750	1.3970		1.4138	2.1221	3.2605	3.3388	3.4150	3.8408	3.3655	2.1710
C9	2.2446	2.2494	1.4353	1.4031	2.4011	2.7917	2.4637	1.4138		3.2173	3.3129	2.2576	2.1645	3.3884	3.8772	3.4499
H10	1.0053	2.1227	3.2036	4.4801	4.8574	4.2104	2.8729	2.1221	3.2173		2.5064	4.2095	5.3765	5.9383	4.9967	2.8276
H11	2.1375	1.0804	2.2184	4.6855	5.6602	5.6185	4.5850	3.2605	3.3129	2.5064		2.6938	5.1629	6.6893	6.6260	4.9929
H12	3.2814	2.1811	1.0804	3.0695	4.4057	5.0381	4.6346	3.3388	2.2576	4.2095	2.6938		3.0212	5.1967	6.1207	5.5097
H13	4.4091	4.1986	2.9544	1.0861	2.1496	3.4162	3.9249	3.4150	2.1645	5.3765	5.1629	3.0212		2.4752	4.2996	5.0110
H14	5.1943	5.6136	4.7315	2.1403	1.0857	2.1557	3.4027	3.8408	3.3884	5.9383	6.6893	5.1967	2.4752		2.4678	4.3033
H15	4.6288	5.5984	5.2795	3.4030	2.1583	1.0857	2.1369	3.3655	3.8772	4.9967	6.6260	6.1207	4.2996	2.4678		2.4790
H16	2.8565	4.1563	4.4571	3.9250	3.4214	2.1560	1.0861	2.1710	3.4499	2.8276	4.9929	5.5097	5.0110	4.3033	2.4790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.579	N1	C2	H11	120.377
N1	C8	C7	130.368	N1	C8	C9	107.182
C2	N1	C8	109.339	C2	N1	H10	125.257
C2	C3	C9	106.948	C2	C3	H12	125.988
C3	C2	H11	130.043	C3	C9	C4	134.288
C3	C9	C8	106.952	C4	C5	C6	121.108
C4	C5	H14	119.785	C4	C9	C8	118.760
C5	C4	C9	119.078	C5	C4	H13	120.636
C5	C6	C7	121.231	C5	C6	H15	119.344
C6	C5	H14	119.107	C6	C7	C8	117.374
C6	C7	H16	121.204	C7	C6	H15	119.425
C7	C8	C9	122.450	C8	N1	H10	125.404
C8	C7	H16	121.422	C9	C3	H12	127.063
C9	C4	H13	120.286

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: wB97X-D/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	-0.709
2	C	0.025
3	C	-0.258
4	C	-0.224
5	C	-0.178
6	C	-0.189
7	C	-0.194
8	C	0.307
9	C	0.076
10	H	0.353
11	H	0.185
12	H	0.168
13	H	0.163
14	H	0.157
15	H	0.159
16	H	0.159

	x	y	z	Total
	-0.857	1.982	0.000	2.159
CHELPG
AIM
ESP

	x	y	z
x	17.317	-1.388	0.000
y	-1.388	14.218	0.000
z	0.000	0.000	4.389

<r²>	280.652
(<r²>)^1/2	16.753

All results from a given calculation for C8H7N (Indole)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)