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	hartrees
Energy at 0K	-363.908689
Energy at 298.15K	-363.916920
HF Energy	-363.908689
Nuclear repulsion energy	400.465478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3674	3552	66.00
2	A'	3255	3147	4.33
3	A'	3235	3128	1.70
4	A'	3188	3082	21.98
5	A'	3176	3071	35.76
6	A'	3165	3060	3.65
7	A'	3159	3054	1.98
8	A'	1660	1605	2.80
9	A'	1618	1564	1.65
10	A'	1550	1499	5.49
11	A'	1526	1475	2.93
12	A'	1481	1432	23.02
13	A'	1446	1398	17.77
14	A'	1382	1336	8.15
15	A'	1364	1318	23.88
16	A'	1298	1255	14.15
17	A'	1268	1226	9.98
18	A'	1222	1181	3.05
19	A'	1174	1135	1.39
20	A'	1141	1104	0.27
21	A'	1109	1072	24.23
22	A'	1087	1051	8.47
23	A'	1033	999	6.04
24	A'	911	881	6.83
25	A'	887	857	0.35
26	A'	775	749	2.38
27	A'	618	598	1.20
28	A'	552	534	0.06
29	A'	405	391	4.20
30	A"	974	942	0.00
31	A"	933	902	1.62
32	A"	864	835	2.51
33	A"	854	825	0.28
34	A"	780	754	10.42
35	A"	750	725	89.29
36	A"	725	701	32.73
37	A"	617	596	6.01
38	A"	585	566	0.69
39	A"	430	415	3.80
40	A"	391	378	75.53
41	A"	245	237	0.01
42	A"	213	206	11.85

Atom	x (Å)	y (Å)
N1	-1.095	1.554
C2	-2.251	0.796
C3	-1.926	-0.532
C4	0.428	-1.678
C5	1.784	-1.394
C6	2.249	-0.064
C7	1.367	1.006
C8	0.000	0.716
C9	-0.493	-0.617
H10	-1.061	2.559
H11	-3.218	1.274
H12	-2.625	-1.354
H13	0.079	-2.705
H14	2.503	-2.205
H15	3.316	0.125
H16	1.727	2.029

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3822	2.2460	3.5730	4.1206	3.7153	2.5221	1.3791	2.2537	1.0055	2.1412	3.2860	4.4186	5.2038	4.6372	2.8620
C2	1.3822		1.3675	3.6464	4.5908	4.5815	3.6236	2.2522	2.2559	2.1271	1.0787	2.1823	4.2061	5.6221	5.6075	4.1647
C3	2.2460	1.3675		2.6180	3.8089	4.2015	3.6344	2.2953	1.4360	3.2103	2.2206	1.0787	2.9573	4.7348	5.2838	4.4617
C4	3.5730	3.6464	2.6180		1.3857	2.4334	2.8434	2.4319	1.4043	4.4910	4.6909	3.0702	1.0846	2.1414	3.4055	3.9281
C5	4.1206	4.5908	3.8089	1.3857		1.4084	2.4356	2.7628	2.4055	4.8701	5.6688	4.4094	2.1505	1.0842	2.1579	3.4231
C6	3.7153	4.5815	4.2015	2.4334	1.4084		1.3870	2.3806	2.7972	4.2235	5.6284	5.0421	3.4178	2.1556	1.0841	2.1573
C7	2.5221	3.6236	3.6344	2.8434	2.4356	1.3870		1.3971	2.4683	2.8819	4.5924	4.6372	3.9280	3.4060	2.1393	1.0847
C8	1.3791	2.2522	2.2953	2.4319	2.7628	2.3806	1.3971		1.4216	2.1266	3.2659	3.3430	3.4222	3.8468	3.3686	2.1696
C9	2.2537	2.2559	1.4360	1.4043	2.4055	2.7972	2.4683	1.4216		3.2270	3.3172	2.2560	2.1649	3.3906	3.8811	3.4542
H10	1.0055	2.1271	3.2103	4.4910	4.8701	4.2235	2.8819	2.1266	3.2270		2.5110	4.2142	5.3866	5.9497	5.0083	2.8379
H11	2.1412	1.0787	2.2206	4.6909	5.6688	5.6284	4.5924	3.2659	3.3172	2.5110		2.6938	5.1681	6.6959	6.6345	5.0024
H12	3.2860	2.1823	1.0787	3.0702	4.4094	5.0421	4.6372	3.3430	2.2560	4.2142	2.6938		3.0238	5.1987	6.1231	5.5124
H13	4.4186	4.2061	2.9573	1.0846	2.1505	3.4178	3.9280	3.4222	2.1649	5.3866	5.1681	3.0238		2.4747	4.3000	5.0127
H14	5.2038	5.6221	4.7348	2.1414	1.0842	2.1556	3.4060	3.8468	3.3906	5.9497	6.6959	5.1987	2.4747		2.4682	4.3043
H15	4.6372	5.6075	5.2838	3.4055	2.1579	1.0841	2.1393	3.3686	3.8811	5.0083	6.6345	6.1231	4.3000	2.4682		2.4796
H16	2.8620	4.1647	4.4617	3.9281	3.4231	2.1573	1.0847	2.1696	3.4542	2.8379	5.0024	5.5124	5.0127	4.3043	2.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.533	N1	C2	H11	120.444
N1	C8	C7	130.590	N1	C8	C9	107.151
C2	N1	C8	109.303	C2	N1	H10	125.223
C2	C3	C9	107.132	C2	C3	H12	125.874
C3	C2	H11	130.024	C3	C9	C4	134.358
C3	C9	C8	106.882	C4	C5	C6	121.124
C4	C5	H14	119.725	C4	C9	C8	118.760
C5	C4	C9	119.118	C5	C4	H13	120.554
C5	C6	C7	121.206	C5	C6	H15	119.367
C6	C5	H14	119.152	C6	C7	C8	117.534
C6	C7	H16	121.077	C7	C6	H15	119.426
C7	C8	C9	122.259	C8	N1	H10	125.475
C8	C7	H16	121.389	C9	C3	H12	126.995
C9	C4	H13	120.328

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/6-311G**

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	-0.431
2	C	0.071
3	C	-0.151
4	C	-0.071
5	C	-0.105
6	C	-0.111
7	C	-0.050
8	C	0.202
9	C	-0.103
10	H	0.225
11	H	0.103
12	H	0.083
13	H	0.081
14	H	0.087
15	H	0.088
16	H	0.083

	x	y	z	Total
	-0.916	2.001	0.000	2.201
CHELPG
AIM
ESP

	x	y	z
x	18.568	-1.505	0.000
y	-1.505	14.996	0.000
z	0.000	0.000	5.793

<r²>	282.227
(<r²>)^1/2	16.800

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)