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	hartrees
Energy at 0K	-363.692981
Energy at 298.15K	-363.701245
HF Energy	-363.692981
Nuclear repulsion energy	401.035794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3551	74.94
2	A'	3289	3161	2.99
3	A'	3268	3141	0.65
4	A'	3224	3099	16.31
5	A'	3213	3088	29.33
6	A'	3202	3078	3.27
7	A'	3194	3070	1.09
8	A'	1694	1629	2.24
9	A'	1649	1585	1.06
10	A'	1576	1515	9.30
11	A'	1537	1478	6.32
12	A'	1499	1441	21.53
13	A'	1470	1413	8.13
14	A'	1411	1356	38.90
15	A'	1375	1322	7.25
16	A'	1316	1265	6.86
17	A'	1257	1208	9.11
18	A'	1223	1176	2.70
19	A'	1159	1114	0.89
20	A'	1138	1094	0.56
21	A'	1112	1069	23.49
22	A'	1078	1037	3.92
23	A'	1041	1001	5.90
24	A'	904	869	5.41
25	A'	877	843	0.38
26	A'	777	747	2.98
27	A'	606	583	1.23
28	A'	545	524	0.06
29	A'	397	381	4.01
30	A"	986	947	0.01
31	A"	945	908	1.44
32	A"	870	837	2.18
33	A"	861	828	0.21
34	A"	787	757	9.83
35	A"	755	726	67.57
36	A"	734	705	23.76
37	A"	619	595	7.60
38	A"	586	564	1.00
39	A"	435	418	5.00
40	A"	419	403	62.73
41	A"	245	236	0.13
42	A"	215	207	9.06

Atom	x (Å)	y (Å)
N1	-1.084	1.553
C2	-2.239	0.808
C3	-1.926	-0.524
C4	0.419	-1.679
C5	1.775	-1.398
C6	2.244	-0.072
C7	1.367	1.000
C8	0.000	0.713
C9	-0.497	-0.615
H10	-1.042	2.560
H11	-3.208	1.297
H12	-2.636	-1.344
H13	0.066	-2.710
H14	2.496	-2.216
H15	3.318	0.116
H16	1.731	2.028

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3740	2.2409	3.5644	4.1091	3.7038	2.5128	1.3718	2.2466	1.0076	2.1390	3.2867	4.4156	5.1984	4.6310	2.8552
C2	1.3740		1.3682	3.6402	4.5803	4.5686	3.6109	2.2409	2.2497	2.1215	1.0855	2.1889	4.2059	5.6181	5.5999	4.1532
C3	2.2409	1.3682		2.6144	3.8029	4.1946	3.6284	2.2886	1.4320	3.2077	2.2269	1.0850	2.9575	4.7345	5.2830	4.4594
C4	3.5644	3.6402	2.6144		1.3842	2.4315	2.8414	2.4278	1.4036	4.4832	4.6919	3.0732	1.0906	2.1447	3.4093	3.9320
C5	4.1091	4.5803	3.8029	1.3842		1.4070	2.4327	2.7579	2.4030	4.8579	5.6652	4.4109	2.1549	1.0903	2.1620	3.4266
C6	3.7038	4.5686	4.1946	2.4315	1.4070		1.3850	2.3773	2.7945	4.2098	5.6213	5.0430	3.4218	2.1594	1.0903	2.1615
C7	2.5128	3.6109	3.6284	2.8414	2.4327	1.3850		1.3969	2.4665	2.8696	4.5845	4.6387	3.9320	3.4088	2.1422	1.0906
C8	1.3718	2.2409	2.2886	2.4278	2.7579	2.3773	1.3969		1.4179	2.1207	3.2607	3.3433	3.4235	3.8480	3.3714	2.1743
C9	2.2466	2.2497	1.4320	1.4036	2.4030	2.7945	2.4665	1.4179		3.2216	3.3178	2.2595	2.1690	3.3939	3.8846	3.4573
H10	1.0076	2.1215	3.2077	4.4832	4.8579	4.2098	2.8696	2.1207	3.2216		2.5072	4.2170	5.3851	5.9435	4.9981	2.8235
H11	2.1390	1.0855	2.2269	4.6919	5.6652	5.6213	4.5845	3.2607	3.3178	2.5072		2.7030	5.1745	6.6989	6.6321	4.9929
H12	3.2867	2.1889	1.0850	3.0732	4.4109	5.0430	4.6387	3.3433	2.2595	4.2170	2.7030		3.0267	5.2047	6.1302	5.5175
H13	4.4156	4.2059	2.9575	1.0906	2.1549	3.4218	3.9320	3.4235	2.1690	5.3851	5.1745	3.0267		2.4797	4.3090	5.0226
H14	5.1984	5.6181	4.7345	2.1447	1.0903	2.1594	3.4088	3.8480	3.3939	5.9435	6.6989	5.2047	2.4797		2.4732	4.3128
H15	4.6310	5.5999	5.2830	3.4093	2.1620	1.0903	2.1422	3.3714	3.8846	4.9981	6.6321	6.1302	4.3090	2.4732		2.4849
H16	2.8552	4.1532	4.4594	3.9320	3.4266	2.1615	1.0906	2.1743	3.4573	2.8235	4.9929	5.5175	5.0226	4.3128	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.607	N1	C2	H11	120.396
N1	C8	C7	130.340	N1	C8	C9	107.268
C2	N1	C8	109.392	C2	N1	H10	125.238
C2	C3	C9	106.890	C2	C3	H12	125.937
C3	C2	H11	129.997	C3	C9	C4	134.428
C3	C9	C8	106.842	C4	C5	C6	121.169
C4	C5	H14	119.681	C4	C9	C8	118.730
C5	C4	C9	119.067	C5	C4	H13	120.625
C5	C6	C7	121.220	C5	C6	H15	119.392
C6	C5	H14	119.150	C6	C7	C8	117.423
C6	C7	H16	121.190	C7	C6	H15	119.387
C7	C8	C9	122.391	C8	N1	H10	125.370
C8	C7	H16	121.387	C9	C3	H12	127.172
C9	C4	H13	120.308

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/cc-pVDZ

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	-0.150
2	C	0.079
3	C	-0.036
4	C	-0.008
5	C	0.013
6	C	0.010
7	C	0.021
8	C	0.104
9	C	-0.006
10	H	0.091
11	H	0.004
12	H	-0.031
13	H	-0.030
14	H	-0.019
15	H	-0.019
16	H	-0.025

	x	y	z	Total
	-0.923	2.082	0.000	2.277
CHELPG
AIM
ESP

	x	y	z
x	18.385	-1.467	0.000
y	-1.467	14.875	0.000
z	0.000	0.000	5.047

<r²>	281.083
(<r²>)^1/2	16.766

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)