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	hartrees
Energy at 0K	-363.938186
Energy at 298.15K	-363.946388
HF Energy	-363.938186
Nuclear repulsion energy	400.921709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3544	71.19
2	A'	3263	3150	2.15
3	A'	3244	3132	1.28
4	A'	3195	3084	17.03
5	A'	3183	3073	28.71
6	A'	3173	3063	2.87
7	A'	3167	3058	1.86
8	A'	1657	1600	2.82
9	A'	1616	1560	1.35
10	A'	1551	1497	6.17
11	A'	1527	1474	2.19
12	A'	1483	1431	23.03
13	A'	1442	1393	19.19
14	A'	1387	1339	7.04
15	A'	1362	1314	22.97
16	A'	1297	1252	18.45
17	A'	1272	1228	10.02
18	A'	1225	1183	3.35
19	A'	1180	1139	1.60
20	A'	1145	1106	0.22
21	A'	1111	1073	24.41
22	A'	1089	1051	11.79
23	A'	1035	999	7.06
24	A'	913	882	7.02
25	A'	890	859	0.43
26	A'	777	750	2.28
27	A'	620	599	1.31
28	A'	554	535	0.08
29	A'	406	392	4.38
30	A"	957	924	0.03
31	A"	920	889	1.57
32	A"	867	837	2.53
33	A"	848	819	0.44
34	A"	765	739	32.43
35	A"	748	722	79.35
36	A"	719	695	29.67
37	A"	615	594	7.06
38	A"	573	553	0.69
39	A"	424	410	5.96
40	A"	388	374	69.28
41	A"	243	234	0.01
42	A"	211	204	11.64

Atom	x (Å)	y (Å)
N1	-1.092	1.557
C2	-2.247	0.800
C3	-1.928	-0.527
C4	0.425	-1.678
C5	1.780	-1.398
C6	2.247	-0.068
C7	1.368	1.001
C8	0.000	0.714
C9	-0.491	-0.615
H10	-1.055	2.561
H11	-3.214	1.278
H12	-2.626	-1.348
H13	0.074	-2.703
H14	2.498	-2.209
H15	3.314	0.119
H16	1.730	2.023

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3816	2.2456	3.5730	4.1202	3.7132	2.5219	1.3793	2.2533	1.0048	2.1403	3.2855	4.4168	5.2024	4.6346	2.8596
C2	1.3816		1.3646	3.6444	4.5877	4.5774	3.6211	2.2490	2.2550	2.1268	1.0784	2.1810	4.2022	5.6185	5.6029	4.1609
C3	2.2456	1.3646		2.6198	3.8090	4.2004	3.6334	2.2930	1.4399	3.2092	2.2161	1.0777	2.9571	4.7348	5.2819	4.4590
C4	3.5730	3.6444	2.6198		1.3835	2.4313	2.8404	2.4295	1.4036	4.4903	4.6884	3.0692	1.0837	2.1396	3.4021	3.9242
C5	4.1202	4.5877	3.8090	1.3835		1.4092	2.4339	2.7617	2.4021	4.8694	5.6654	4.4065	2.1484	1.0831	2.1571	3.4210
C6	3.7132	4.5774	4.2004	2.4313	1.4092		1.3841	2.3792	2.7921	4.2213	5.6243	5.0386	3.4157	2.1551	1.0833	2.1541
C7	2.5219	3.6211	3.6334	2.8404	2.4339	1.3841		1.3980	2.4633	2.8822	4.5903	4.6341	3.9241	3.4028	2.1367	1.0838
C8	1.3793	2.2490	2.2930	2.4295	2.7617	2.3792	1.3980		1.4165	2.1275	3.2629	3.3391	3.4180	3.8446	3.3671	2.1692
C9	2.2533	2.2550	1.4399	1.4036	2.4021	2.7921	2.4633	1.4165		3.2256	3.3161	2.2577	2.1636	3.3874	3.8751	3.4480
H10	1.0048	2.1268	3.2092	4.4903	4.8694	4.2213	2.8822	2.1275	3.2256		2.5109	4.2131	5.3842	5.9478	5.0058	2.8366
H11	2.1403	1.0784	2.2161	4.6884	5.6654	5.6243	4.5903	3.2629	3.3161	2.5109		2.6912	5.1633	6.6919	6.6300	4.9992
H12	3.2855	2.1810	1.0777	3.0692	4.4065	5.0386	4.6341	3.3391	2.2577	4.2131	2.6912		3.0211	5.1960	6.1188	5.5081
H13	4.4168	4.2022	2.9571	1.0837	2.1484	3.4157	3.9241	3.4180	2.1636	5.3842	5.1633	3.0211		2.4741	4.2969	5.0079
H14	5.2024	5.6185	4.7348	2.1396	1.0831	2.1551	3.4028	3.8446	3.3874	5.9478	6.6919	5.1960	2.4741		2.4663	4.3007
H15	4.6346	5.6029	5.2819	3.4021	2.1571	1.0833	2.1367	3.3671	3.8751	5.0058	6.6300	6.1188	4.2969	2.4663		2.4772
H16	2.8596	4.1609	4.4590	3.9242	3.4210	2.1541	1.0838	2.1692	3.4480	2.8366	4.9992	5.5081	5.0079	4.3007	2.4772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.714	N1	C2	H11	120.423
N1	C8	C7	130.463	N1	C8	C9	107.395
C2	N1	C8	109.086	C2	N1	H10	125.307
C2	C3	C9	107.015	C2	C3	H12	126.107
C3	C2	H11	129.863	C3	C9	C4	134.240
C3	C9	C8	106.790	C4	C5	C6	121.051
C4	C5	H14	119.828	C4	C9	C8	118.970
C5	C4	C9	119.053	C5	C4	H13	120.610
C5	C6	C7	121.227	C5	C6	H15	119.289
C6	C5	H14	119.121	C6	C7	C8	117.557
C6	C7	H16	121.099	C7	C6	H15	119.484
C7	C8	C9	122.142	C8	N1	H10	125.608
C8	C7	H16	121.344	C9	C3	H12	126.878
C9	C4	H13	120.337

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/TZVP

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	-0.137
2	C	-0.110
3	C	-0.117
4	C	-0.158
5	C	-0.099
6	C	-0.121
7	C	-0.139
8	C	0.004
9	C	-0.001
10	H	0.237
11	H	0.117
12	H	0.116
13	H	0.098
14	H	0.104
15	H	0.101
16	H	0.104

	x	y	z	Total
	-0.882	1.980	0.000	2.168
CHELPG
AIM
ESP

	x	y	z
x	19.147	-1.548	0.000
y	-1.548	15.453	0.000
z	0.000	0.000	7.550

<r²>	281.974
(<r²>)^1/2	16.792

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₈H₇N (Indole)