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	hartrees
Energy at 0K	-361.658473
Energy at 298.15K	-361.666661
HF Energy	-361.658473
Nuclear repulsion energy	395.924418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3490	3467	46.90
2	A'	3212	3191	5.22
3	A'	3191	3170	1.24
4	A'	3134	3113	21.98
5	A'	3121	3100	33.73
6	A'	3110	3090	3.72
7	A'	3103	3083	0.95
8	A'	1585	1574	3.31
9	A'	1545	1535	3.07
10	A'	1497	1487	0.82
11	A'	1489	1479	1.32
12	A'	1435	1426	16.42
13	A'	1393	1384	15.45
14	A'	1359	1350	2.18
15	A'	1319	1310	11.50
16	A'	1267	1259	16.10
17	A'	1247	1239	16.50
18	A'	1199	1191	2.82
19	A'	1184	1176	4.49
20	A'	1130	1122	1.78
21	A'	1090	1083	9.30
22	A'	1049	1042	16.61
23	A'	1007	1001	4.32
24	A'	898	892	6.86
25	A'	877	872	0.17
26	A'	753	748	0.98
27	A'	615	611	1.02
28	A'	548	544	0.06
29	A'	397	394	4.13
30	A"	962	955	0.07
31	A"	920	914	4.25
32	A"	846	841	0.06
33	A"	840	834	4.40
34	A"	775	770	0.20
35	A"	738	733	105.19
36	A"	708	704	30.90
37	A"	604	600	3.27
38	A"	582	578	0.08
39	A"	506	503	100.56
40	A"	428	425	12.97
41	A"	247	246	0.24
42	A"	213	212	8.92

Atom	x (Å)	y (Å)
N1	-1.119	1.571
C2	-2.290	0.786
C3	-1.940	-0.554
C4	0.441	-1.691
C5	1.811	-1.398
C6	2.274	-0.055
C7	1.377	1.022
C8	0.000	0.733
C9	-0.490	-0.626
H10	-1.095	2.591
H11	-3.270	1.250
H12	-2.626	-1.393
H13	0.093	-2.726
H14	2.538	-2.212
H15	3.348	0.141
H16	1.739	2.052

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4106	2.2782	3.6166	4.1716	3.7629	2.5558	1.3984	2.2856	1.0196	2.1749	3.3258	4.4648	5.2619	4.6902	2.8982
C2	1.4106		1.3844	3.6872	4.6463	4.6415	3.6752	2.2909	2.2878	2.1651	1.0840	2.2047	4.2437	5.6833	5.6749	4.2238
C3	2.2782	1.3844		2.6386	3.8444	4.2436	3.6724	2.3274	1.4517	3.2560	2.2411	1.0842	2.9747	4.7752	5.3330	4.5082
C4	3.6166	3.6872	2.6386		1.4007	2.4576	2.8707	2.4638	1.4149	4.5493	4.7352	3.0810	1.0915	2.1610	3.4361	3.9620
C5	4.1716	4.6463	3.8444	1.4007		1.4213	2.4592	2.7964	2.4268	4.9352	5.7294	4.4362	2.1711	1.0912	2.1754	3.4510
C6	3.7629	4.6415	4.2436	2.4576	1.4213		1.4019	2.4070	2.8226	4.2840	5.6957	5.0795	3.4487	2.1728	1.0911	2.1737
C7	2.5558	3.6752	3.6724	2.8707	2.4592	1.4019		1.4075	2.4905	2.9278	4.6527	4.6753	3.9622	3.4360	2.1587	1.0913
C8	1.3984	2.2909	2.3274	2.4638	2.7964	2.4070	1.4075		1.4440	2.1568	3.3104	3.3783	3.4596	3.8874	3.3998	2.1831
C9	2.2856	2.2878	1.4517	1.4149	2.4268	2.8226	2.4905	1.4440		3.2730	3.3537	2.2695	2.1793	3.4183	3.9135	3.4841
H10	1.0196	2.1651	3.2560	4.5493	4.9352	4.2840	2.9278	2.1568	3.2730		2.5549	4.2681	5.4476	6.0220	5.0735	2.8849
H11	2.1749	1.0840	2.2411	4.7352	5.7294	5.6957	4.6527	3.3104	3.3537	2.5549		2.7209	5.2071	6.7616	6.7099	5.0728
H12	3.3258	2.2047	1.0842	3.0810	4.4362	5.0795	4.6753	3.3783	2.2695	4.2681	2.7209		3.0272	5.2284	6.1673	5.5607
H13	4.4648	4.2437	2.9747	1.0915	2.1711	3.4487	3.9622	3.4596	2.1793	5.4476	5.2071	3.0272		2.4992	4.3375	5.0535
H14	5.2619	5.6833	4.7752	2.1610	1.0912	2.1728	3.4360	3.8874	3.4183	6.0220	6.7616	5.2284	2.4992		2.4878	4.3377
H15	4.6902	5.6749	5.3330	3.4361	2.1754	1.0911	2.1587	3.3998	3.9135	5.0735	6.7099	6.1673	4.3375	2.4878		2.4979
H16	2.8982	4.2238	4.5082	3.9620	3.4510	2.1737	1.0913	2.1831	3.4841	2.8849	5.0728	5.5607	5.0535	4.3377	2.4979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.188	N1	C2	H11	120.777
N1	C8	C7	131.256	N1	C8	C9	107.038
C2	N1	C8	109.281	C2	N1	H10	125.198
C2	C3	C9	107.516	C2	C3	H12	126.098
C3	C2	H11	130.035	C3	C9	C4	133.987
C3	C9	C8	106.978	C4	C5	C6	121.116
C4	C5	H14	119.753	C4	C9	C8	119.035
C5	C4	C9	119.064	C5	C4	H13	120.684
C5	C6	C7	121.170	C5	C6	H15	119.380
C6	C5	H14	119.131	C6	C7	C8	117.908
C6	C7	H16	120.844	C7	C6	H15	119.450
C7	C8	C9	121.706	C8	N1	H10	125.521
C8	C7	H16	121.248	C9	C3	H12	126.386
C9	C4	H13	120.252

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: BLYP/3-21G*

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	-0.733
2	C	0.064
3	C	-0.215
4	C	-0.219
5	C	-0.164
6	C	-0.169
7	C	-0.182
8	C	0.358
9	C	0.016
10	H	0.300
11	H	0.182
12	H	0.150
13	H	0.154
14	H	0.154
15	H	0.156
16	H	0.148

	x	y	z	Total
	-0.957	2.048	0.000	2.261
CHELPG
AIM
ESP

	x	y	z
x	17.666	-1.467	0.000
y	-1.467	14.019	0.000
z	0.000	0.000	3.187

<r²>	287.661
(<r²>)^1/2	16.961

All results from a given calculation for C8H7N (Indole)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)