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	hartrees
Energy at 0K	-363.385169
Energy at 298.15K	-363.393145
HF Energy	-363.385169
Nuclear repulsion energy	397.850342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3564	60.00
2	A'	3210	3173	2.50
3	A'	3191	3154	1.32
4	A'	3140	3104	18.04
5	A'	3129	3093	31.06
6	A'	3118	3082	3.23
7	A'	3112	3077	2.64
8	A'	1623	1605	2.47
9	A'	1580	1562	1.11
10	A'	1513	1495	7.44
11	A'	1484	1467	2.75
12	A'	1451	1434	17.11
13	A'	1422	1405	6.18
14	A'	1365	1349	39.91
15	A'	1340	1325	5.03
16	A'	1274	1259	10.22
17	A'	1231	1217	9.53
18	A'	1194	1180	3.44
19	A'	1142	1129	1.01
20	A'	1114	1101	0.59
21	A'	1085	1073	25.08
22	A'	1058	1046	6.07
23	A'	1011	1000	7.83
24	A'	881	871	6.28
25	A'	858	848	0.45
26	A'	755	747	1.99
27	A'	596	589	1.33
28	A'	535	529	0.04
29	A'	392	387	4.28
30	A"	934	923	0.03
31	A"	894	884	1.93
32	A"	825	815	3.13
33	A"	813	804	2.06
34	A"	756	748	5.15
35	A"	721	713	103.61
36	A"	695	687	40.72
37	A"	596	589	8.50
38	A"	566	560	0.90
39	A"	417	413	2.63
40	A"	391	387	65.82
41	A"	237	234	0.15
42	A"	208	206	11.61

Atom	x (Å)	y (Å)
N1	-1.099	1.562
C2	-2.263	0.806
C3	-1.936	-0.537
C4	0.427	-1.690
C5	1.795	-1.403
C6	2.263	-0.065
C7	1.374	1.015
C8	0.000	0.720
C9	-0.500	-0.623
H10	-1.062	2.576
H11	-3.236	1.293
H12	-2.644	-1.364
H13	0.076	-2.727
H14	2.520	-2.222
H15	3.340	0.127
H16	1.738	2.047

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3876	2.2596	3.5932	4.1433	3.7359	2.5333	1.3850	2.2664	1.0146	2.1539	3.3089	4.4477	5.2365	4.6660	2.8784
C2	1.3876		1.3816	3.6698	4.6194	4.6091	3.6426	2.2643	2.2696	2.1392	1.0887	2.2032	4.2371	5.6605	5.6441	4.1886
C3	2.2596	1.3816		2.6301	3.8300	4.2261	3.6557	2.3084	1.4393	3.2333	2.2443	1.0887	2.9746	4.7642	5.3184	4.4916
C4	3.5932	3.6698	2.6301		1.3972	2.4522	2.8659	2.4480	1.4134	4.5190	4.7246	3.0884	1.0947	2.1590	3.4339	3.9606
C5	4.1433	4.6194	3.8300	1.3972		1.4176	2.4536	2.7797	2.4229	4.8980	5.7075	4.4385	2.1697	1.0942	2.1752	3.4503
C6	3.7359	4.6091	4.2261	2.4522	1.4176		1.3987	2.3956	2.8188	4.2465	5.6649	5.0763	3.4456	2.1724	1.0941	2.1765
C7	2.5333	3.6426	3.6557	2.8659	2.4536	1.3987		1.4052	2.4885	2.8934	4.6188	4.6691	3.9605	3.4335	2.1574	1.0948
C8	1.3850	2.2643	2.3084	2.4480	2.7797	2.3956	1.4052		1.4332	2.1384	3.2867	3.3665	3.4481	3.8737	3.3926	2.1866
C9	2.2664	2.2696	1.4393	1.4134	2.4229	2.8188	2.4885	1.4332		3.2485	3.3409	2.2686	2.1813	3.4165	3.9127	3.4838
H10	1.0146	2.1392	3.2333	4.5190	4.8980	4.2465	2.8934	2.1384	3.2485		2.5251	4.2460	5.4241	5.9876	5.0375	2.8492
H11	2.1539	1.0887	2.2443	4.7246	5.7075	5.6649	4.6188	3.2867	3.3409	2.5251		2.7221	5.2089	6.7445	6.6793	5.0311
H12	3.3089	2.2032	1.0887	3.0884	4.4385	5.0763	4.6691	3.3665	2.2686	4.2460	2.7221		3.0423	5.2344	6.1674	5.5529
H13	4.4477	4.2371	2.9746	1.0947	2.1697	3.4456	3.9605	3.4481	2.1813	5.4241	5.2089	3.0423		2.4954	4.3365	5.0553
H14	5.2365	5.6605	4.7642	2.1590	1.0942	2.1724	3.4335	3.8737	3.4165	5.9876	6.7445	5.2344	2.4954		2.4888	4.3403
H15	4.6660	5.6441	5.3184	3.4339	2.1752	1.0941	2.1574	3.3926	3.9127	5.0375	6.6793	6.1674	4.3365	2.4888		2.5008
H16	2.8784	4.1886	4.4916	3.9606	3.4503	2.1765	1.0948	2.1866	3.4838	2.8492	5.0311	5.5529	5.0553	4.3403	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.370	N1	C2	H11	120.403
N1	C8	C7	130.445	N1	C8	C9	107.055
C2	N1	C8	109.510	C2	N1	H10	125.158
C2	C3	C9	107.115	C2	C3	H12	125.802
C3	C2	H11	130.227	C3	C9	C4	134.426
C3	C9	C8	106.950	C4	C5	C6	121.196
C4	C5	H14	119.630	C4	C9	C8	118.625
C5	C4	C9	119.093	C5	C4	H13	120.595
C5	C6	C7	121.200	C5	C6	H15	119.442
C6	C5	H14	119.174	C6	C7	C8	117.386
C6	C7	H16	121.103	C7	C6	H15	119.359
C7	C8	C9	122.500	C8	N1	H10	125.332
C8	C7	H16	121.511	C9	C3	H12	127.082
C9	C4	H13	120.312

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: PBEPBE/6-31+G**

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	-0.230
2	C	-0.175
3	C	0.176
4	C	-0.688
5	C	0.132
6	C	-0.460
7	C	0.126
8	C	-1.631
9	C	1.614
10	H	0.303
11	H	0.147
12	H	0.144
13	H	0.139
14	H	0.135
15	H	0.136
16	H	0.131

	x	y	z	Total
	-0.908	2.028	0.000	2.222
CHELPG
AIM
ESP

	x	y	z
x	20.645	-1.654	0.000
y	-1.654	16.398	0.000
z	0.000	0.000	8.433

<r²>	285.867
(<r²>)^1/2	16.908

All results from a given calculation for C8H7N (Indole)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)