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	hartrees
Energy at 0K	-363.843229
Energy at 298.15K	-363.851443
HF Energy	-363.843229
Nuclear repulsion energy	400.713450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3558	63.59
2	A'	3266	3151	4.32
3	A'	3246	3132	1.21
4	A'	3196	3085	20.52
5	A'	3184	3073	33.16
6	A'	3173	3062	2.88
7	A'	3167	3056	2.11
8	A'	1660	1602	3.13
9	A'	1617	1560	1.86
10	A'	1555	1500	5.54
11	A'	1525	1471	3.04
12	A'	1482	1430	21.36
13	A'	1445	1395	15.39
14	A'	1381	1333	8.05
15	A'	1367	1319	24.17
16	A'	1303	1257	13.07
17	A'	1267	1223	10.53
18	A'	1223	1180	3.42
19	A'	1174	1133	1.29
20	A'	1143	1103	1.03
21	A'	1110	1071	19.80
22	A'	1092	1053	6.44
23	A'	1035	999	3.94
24	A'	908	877	6.29
25	A'	883	852	0.27
26	A'	774	747	2.39
27	A'	615	594	1.03
28	A'	550	531	0.06
29	A'	403	389	3.55
30	A"	956	922	0.02
31	A"	911	879	1.29
32	A"	864	834	0.94
33	A"	839	809	3.11
34	A"	789	761	8.82
35	A"	761	734	55.99
36	A"	736	710	29.88
37	A"	617	595	4.65
38	A"	585	564	0.72
39	A"	434	419	0.26
40	A"	393	379	70.61
41	A"	247	238	0.00
42	A"	217	210	9.08

Atom	x (Å)	y (Å)
N1	-1.093	1.553
C2	-2.248	0.797
C3	-1.926	-0.531
C4	0.427	-1.678
C5	1.783	-1.393
C6	2.247	-0.064
C7	1.365	1.005
C8	0.000	0.715
C9	-0.494	-0.619
H10	-1.057	2.557
H11	-3.213	1.280
H12	-2.625	-1.353
H13	0.078	-2.705
H14	2.502	-2.205
H15	3.315	0.126
H16	1.723	2.030

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3803	2.2444	3.5702	4.1167	3.7114	2.5181	1.3774	2.2529	1.0044	2.1377	3.2851	4.4166	5.2006	4.6337	2.8563
C2	1.3803		1.3670	3.6440	4.5871	4.5772	3.6188	2.2495	2.2544	2.1247	1.0791	2.1831	4.2047	5.6192	5.6038	4.1581
C3	2.2444	1.3670		2.6168	3.8070	4.1991	3.6316	2.2937	1.4347	3.2079	2.2220	1.0790	2.9568	4.7335	5.2822	4.4579
C4	3.5702	3.6440	2.6168		1.3854	2.4326	2.8422	2.4303	1.4030	4.4869	4.6898	3.0685	1.0854	2.1414	3.4056	3.9275
C5	4.1167	4.5871	3.8070	1.3854		1.4075	2.4343	2.7604	2.4042	4.8645	5.6656	4.4073	2.1513	1.0850	2.1579	3.4231
C6	3.7114	4.5772	4.1991	2.4326	1.4075		1.3868	2.3787	2.7965	4.2179	5.6236	5.0396	3.4178	2.1555	1.0849	2.1587
C7	2.5181	3.6188	3.6316	2.8422	2.4343	1.3868		1.3954	2.4680	2.8763	4.5862	4.6345	3.9276	3.4056	2.1397	1.0853
C8	1.3774	2.2495	2.2937	2.4303	2.7604	2.3787	1.3954		1.4220	2.1237	3.2624	3.3416	3.4213	3.8452	3.3673	2.1676
C9	2.2529	2.2544	1.4347	1.4030	2.4042	2.7965	2.4680	1.4220		3.2251	3.3166	2.2541	2.1638	3.3898	3.8812	3.4538
H10	1.0044	2.1247	3.2079	4.4869	4.8645	4.2179	2.8763	2.1237	3.2251		2.5059	4.2125	5.3834	5.9448	5.0029	2.8299
H11	2.1377	1.0791	2.2220	4.6898	5.6656	5.6236	4.5862	3.2624	3.3166	2.5059		2.6979	5.1686	6.6938	6.6298	4.9931
H12	3.2851	2.1831	1.0790	3.0685	4.4073	5.0396	4.6345	3.3416	2.2541	4.2125	2.6979		3.0222	5.1970	6.1215	5.5090
H13	4.4166	4.2047	2.9568	1.0854	2.1513	3.4178	3.9276	3.4213	2.1638	5.3834	5.1686	3.0222		2.4753	4.3009	5.0129
H14	5.2006	5.6192	4.7335	2.1414	1.0850	2.1555	3.4056	3.8452	3.3898	5.9448	6.6938	5.1970	2.4753		2.4685	4.3056
H15	4.6337	5.6038	5.2822	3.4056	2.1579	1.0849	2.1397	3.3673	3.8812	5.0029	6.6298	6.1215	4.3009	2.4685		2.4819
H16	2.8563	4.1581	4.4579	3.9275	3.4231	2.1587	1.0853	2.1676	3.4538	2.8299	4.9931	5.5090	5.0129	4.3056	2.4819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.564	N1	C2	H11	120.235
N1	C8	C7	130.508	N1	C8	C9	107.166
C2	N1	C8	109.318	C2	N1	H10	125.250
C2	C3	C9	107.131	C2	C3	H12	125.985
C3	C2	H11	130.201	C3	C9	C4	134.485
C3	C9	C8	106.821	C4	C5	C6	121.150
C4	C5	H14	119.689	C4	C9	C8	118.694
C5	C4	C9	119.131	C5	C4	H13	120.596
C5	C6	C7	121.187	C5	C6	H15	119.390
C6	C5	H14	119.161	C6	C7	C8	117.513
C6	C7	H16	121.191	C7	C6	H15	119.423
C7	C8	C9	122.326	C8	N1	H10	125.432
C8	C7	H16	121.296	C9	C3	H12	126.884
C9	C4	H13	120.273

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/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	-0.378
2	C	-0.055
3	C	-0.294
4	C	-0.246
5	C	-0.114
6	C	-0.110
7	C	-0.247
8	C	0.316
9	C	0.300
10	H	0.259
11	H	0.124
12	H	0.099
13	H	0.089
14	H	0.086
15	H	0.088
16	H	0.084

	x	y	z	Total
	-0.914	1.953	0.000	2.156
CHELPG
AIM
ESP

	x	y	z
x	18.179	-1.480	0.000
y	-1.480	14.696	0.000
z	0.000	0.000	5.331

<r²>	281.363
(<r²>)^1/2	16.774

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₇N (Indole)