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	hartrees
Energy at 0K	-363.699194
Energy at 298.15K	-363.707233
HF Energy	-363.699194
Nuclear repulsion energy	399.782850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3628	3577	51.06
2	A'	3211	3166	5.80
3	A'	3191	3147	2.43
4	A'	3142	3098	24.84
5	A'	3130	3087	42.92
6	A'	3120	3076	4.97
7	A'	3113	3069	1.87
8	A'	1622	1600	2.33
9	A'	1579	1557	1.44
10	A'	1513	1491	3.32
11	A'	1494	1473	1.72
12	A'	1449	1429	17.61
13	A'	1415	1395	7.70
14	A'	1356	1337	20.76
15	A'	1348	1330	11.15
16	A'	1274	1256	18.85
17	A'	1246	1228	9.53
18	A'	1200	1183	2.27
19	A'	1154	1137	1.20
20	A'	1120	1104	0.07
21	A'	1086	1071	20.06
22	A'	1064	1049	7.91
23	A'	1015	1000	6.05
24	A'	899	887	6.31
25	A'	874	862	0.34
26	A'	769	758	1.69
27	A'	611	602	1.08
28	A'	546	538	0.04
29	A'	398	392	3.84
30	A"	942	929	0.03
31	A"	902	890	1.65
32	A"	827	816	2.49
33	A"	818	807	2.79
34	A"	755	744	8.93
35	A"	724	714	67.36
36	A"	696	687	41.20
37	A"	601	593	4.92
38	A"	571	563	0.65
39	A"	416	410	4.10
40	A"	364	359	57.01
41	A"	236	233	0.02
42	A"	202	199	11.42

Atom	x (Å)	y (Å)
N1	-1.100	1.554
C2	-2.258	0.794
C3	-1.927	-0.539
C4	0.431	-1.680
C5	1.790	-1.391
C6	2.253	-0.059
C7	1.366	1.012
C8	0.000	0.718
C9	-0.493	-0.621
H10	-1.065	2.558
H11	-3.226	1.273
H12	-2.624	-1.364
H13	0.085	-2.710
H14	2.513	-2.201
H15	3.321	0.133
H16	1.723	2.038

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3849	2.2502	3.5778	4.1251	3.7200	2.5242	1.3810	2.2580	1.0051	2.1448	3.2920	4.4248	5.2102	4.6436	2.8639
C2	1.3849		1.3737	3.6541	4.5994	4.5904	3.6299	2.2589	2.2622	2.1290	1.0802	2.1892	4.2148	5.6327	5.6181	4.1705
C3	2.2502	1.3737		2.6196	3.8126	4.2068	3.6394	2.3005	1.4359	3.2146	2.2297	1.0803	2.9594	4.7402	5.2910	4.4677
C4	3.5778	3.6541	2.6196		1.3888	2.4383	2.8495	2.4367	1.4055	4.4948	4.7007	3.0717	1.0864	2.1455	3.4118	3.9359
C5	4.1251	4.5994	3.8126	1.3888		1.4099	2.4396	2.7658	2.4089	4.8728	5.6790	4.4137	2.1555	1.0860	2.1606	3.4292
C6	3.7200	4.5904	4.2068	2.4383	1.4099		1.3905	2.3830	2.8028	4.2261	5.6383	5.0483	3.4243	2.1577	1.0859	2.1628
C7	2.5242	3.6299	3.6394	2.8495	2.4396	1.3905		1.3970	2.4745	2.8813	4.5992	4.6436	3.9358	3.4115	2.1440	1.0864
C8	1.3810	2.2589	2.3005	2.4367	2.7658	2.3830	1.3970		1.4274	2.1262	3.2733	3.3498	3.4289	3.8516	3.3726	2.1704
C9	2.2580	2.2622	1.4359	1.4055	2.4089	2.8028	2.4745	1.4274		3.2306	3.3252	2.2566	2.1668	3.3955	3.8885	3.4617
H10	1.0051	2.1290	3.2146	4.4948	4.8728	4.2261	2.8813	2.1262	3.2306		2.5138	4.2205	5.3920	5.9542	5.0125	2.8367
H11	2.1448	1.0802	2.2297	4.7007	5.6790	5.6383	4.5992	3.2733	3.3252	2.5138		2.7049	5.1791	6.7082	6.6459	5.0078
H12	3.2920	2.1892	1.0803	3.0717	4.4137	5.0483	4.6436	3.3498	2.2566	4.2205	2.7049		3.0246	5.2044	6.1311	5.5200
H13	4.4248	4.2148	2.9594	1.0864	2.1555	3.4243	3.9358	3.4289	2.1668	5.3920	5.1791	3.0246		2.4805	4.3078	5.0223
H14	5.2102	5.6327	4.7402	2.1455	1.0860	2.1577	3.4115	3.8516	3.3955	5.9542	6.7082	5.2044	2.4805		2.4704	4.3118
H15	4.6436	5.6181	5.2910	3.4118	2.1606	1.0859	2.1440	3.3726	3.8885	5.0125	6.6459	6.1311	4.3078	2.4704		2.4865
H16	2.8639	4.1705	4.4677	3.9359	3.4292	2.1628	1.0864	2.1704	3.4617	2.8367	5.0078	5.5200	5.0223	4.3118	2.4865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.198	N1	C2	H11	120.569
N1	C8	C7	130.626	N1	C8	C9	106.997
C2	N1	C8	109.630	C2	N1	H10	125.119
C2	C3	C9	107.230	C2	C3	H12	125.875
C3	C2	H11	130.232	C3	C9	C4	134.359
C3	C9	C8	106.945	C4	C5	C6	121.187
C4	C5	H14	119.756	C4	C9	C8	118.696
C5	C4	C9	119.082	C5	C4	H13	120.655
C5	C6	C7	121.200	C5	C6	H15	119.323
C6	C5	H14	119.057	C6	C7	C8	117.457
C6	C7	H16	121.194	C7	C6	H15	119.477
C7	C8	C9	122.377	C8	N1	H10	125.251
C8	C7	H16	121.348	C9	C3	H12	126.895
C9	C4	H13	120.263

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B97D3/cc-pVTZ

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	-0.015
2	C	-0.092
3	C	-0.202
4	C	-0.114
5	C	-0.121
6	C	-0.095
7	C	-0.181
8	C	0.033
9	C	0.144
10	H	0.132
11	H	0.099
12	H	0.084
13	H	0.080
14	H	0.087
15	H	0.092
16	H	0.068

	x	y	z	Total
	-0.932	1.989	0.000	2.197
CHELPG
AIM
ESP

	x	y	z
x	19.924	-1.598	0.000
y	-1.598	15.874	0.000
z	0.000	0.000	6.956

<r²>	283.050
(<r²>)^1/2	16.824

All results from a given calculation for C8H7N (Indole)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)