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	hartrees
Energy at 0K	-363.716027
Energy at 298.15K	-363.724341
HF Energy	-363.716027
Nuclear repulsion energy	400.797661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3738	3561	77.59
2	A'	3310	3153	3.42
3	A'	3289	3133	1.47
4	A'	3242	3088	20.48
5	A'	3229	3076	29.81
6	A'	3217	3065	2.35
7	A'	3212	3060	3.13
8	A'	1701	1620	3.11
9	A'	1658	1579	0.60
10	A'	1588	1513	13.80
11	A'	1551	1477	6.22
12	A'	1508	1436	26.96
13	A'	1477	1407	21.19
14	A'	1399	1333	5.49
15	A'	1390	1324	36.04
16	A'	1320	1258	9.40
17	A'	1278	1217	9.78
18	A'	1240	1181	4.73
19	A'	1186	1129	1.63
20	A'	1157	1102	1.25
21	A'	1130	1077	29.67
22	A'	1103	1051	6.85
23	A'	1045	995	7.31
24	A'	917	874	6.25
25	A'	892	850	0.57
26	A'	782	745	2.93
27	A'	621	591	1.42
28	A'	555	529	0.08
29	A'	405	386	4.65
30	A"	996	949	0.00
31	A"	951	905	2.21
32	A"	891	849	3.49
33	A"	867	826	1.06
34	A"	791	754	7.67
35	A"	757	721	131.62
36	A"	738	703	17.76
37	A"	621	592	7.19
38	A"	589	561	1.32
39	A"	433	413	3.15
40	A"	404	385	79.73
41	A"	248	236	0.15
42	A"	214	204	13.72

Atom	x (Å)	y (Å)
N1	-1.090	1.552
C2	-2.245	0.801
C3	-1.927	-0.527
C4	0.424	-1.677
C5	1.779	-1.396
C6	2.246	-0.067
C7	1.367	1.003
C8	0.000	0.712
C9	-0.493	-0.614
H10	-1.052	2.556
H11	-3.212	1.283
H12	-2.630	-1.347
H13	0.072	-2.704
H14	2.498	-2.209
H15	3.315	0.121
H16	1.729	2.027

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3781	2.2413	3.5665	4.1135	3.7080	2.5178	1.3762	2.2464	1.0048	2.1387	3.2827	4.4121	5.1978	4.6315	2.8584
C2	1.3781		1.3653	3.6420	4.5846	4.5743	3.6182	2.2469	2.2516	2.1227	1.0800	2.1820	4.2018	5.6174	5.6016	4.1589
C3	2.2413	1.3653		2.6171	3.8063	4.1984	3.6324	2.2908	1.4363	3.2050	2.2194	1.0800	2.9558	4.7339	5.2820	4.4595
C4	3.5665	3.6420	2.6171		1.3839	2.4322	2.8417	2.4264	1.4043	4.4831	4.6880	3.0712	1.0856	2.1414	3.4051	3.9274
C5	4.1135	4.5846	3.8063	1.3839		1.4093	2.4343	2.7581	2.4030	4.8611	5.6639	4.4087	2.1505	1.0852	2.1593	3.4234
C6	3.7080	4.5743	4.1984	2.4322	1.4093		1.3844	2.3772	2.7935	4.2135	5.6221	5.0412	3.4183	2.1568	1.0853	2.1565
C7	2.5178	3.6182	3.6324	2.8417	2.4343	1.3844		1.3981	2.4650	2.8745	4.5875	4.6368	3.9273	3.4050	2.1381	1.0857
C8	1.3762	2.2469	2.2908	2.4264	2.7581	2.3772	1.3981		1.4143	2.1230	3.2619	3.3398	3.4169	3.8431	3.3673	2.1722
C9	2.2464	2.2516	1.4363	1.4043	2.4030	2.7935	2.4650	1.4143		3.2186	3.3145	2.2588	2.1657	3.3900	3.8786	3.4512
H10	1.0048	2.1227	3.2050	4.4831	4.8611	4.2135	2.8745	2.1230	3.2186		2.5074	4.2102	5.3791	5.9416	4.9996	2.8303
H11	2.1387	1.0800	2.2194	4.6880	5.6639	5.6221	4.5875	3.2619	3.3145	2.5074		2.6935	5.1652	6.6926	6.6292	4.9962
H12	3.2827	2.1820	1.0800	3.0712	4.4087	5.0412	4.6368	3.3398	2.2588	4.2102	2.6935		3.0234	5.1997	6.1234	5.5119
H13	4.4121	4.2018	2.9558	1.0856	2.1505	3.4183	3.9273	3.4169	2.1657	5.3791	5.1652	3.0234		2.4763	4.3014	5.0130
H14	5.1978	5.6174	4.7339	2.1414	1.0852	2.1568	3.4050	3.8431	3.3900	5.9416	6.6926	5.1997	2.4763		2.4690	4.3049
H15	4.6315	5.6016	5.2820	3.4051	2.1593	1.0853	2.1381	3.3673	3.8786	4.9996	6.6292	6.1234	4.3014	2.4690		2.4795
H16	2.8584	4.1589	4.4595	3.9274	3.4234	2.1565	1.0857	2.1722	3.4512	2.8303	4.9962	5.5119	5.0130	4.3049	2.4795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.560	N1	C2	H11	120.454
N1	C8	C7	130.338	N1	C8	C9	107.223
C2	N1	C8	109.331	C2	N1	H10	125.223
C2	C3	C9	106.937	C2	C3	H12	125.933
C3	C2	H11	129.986	C3	C9	C4	134.227
C3	C9	C8	106.950	C4	C5	C6	121.093
C4	C5	H14	119.798	C4	C9	C8	118.823
C5	C4	C9	119.043	C5	C4	H13	120.630
C5	C6	C7	121.229	C5	C6	H15	119.337
C6	C5	H14	119.109	C6	C7	C8	117.373
C6	C7	H16	121.152	C7	C6	H15	119.434
C7	C8	C9	122.440	C8	N1	H10	125.446
C8	C7	H16	121.475	C9	C3	H12	127.130
C9	C4	H13	120.327

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: wB97X-D/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	-0.313
2	C	-0.142
3	C	0.143
4	C	-0.520
5	C	0.033
6	C	-0.425
7	C	0.242
8	C	-1.394
9	C	1.145
10	H	0.320
11	H	0.161
12	H	0.160
13	H	0.153
14	H	0.146
15	H	0.148
16	H	0.144

	x	y	z	Total
	-0.841	1.978	0.000	2.150
CHELPG
AIM
ESP

	x	y	z
x	19.022	-1.488	0.000
y	-1.488	15.584	0.000
z	0.000	0.000	8.151

<r²>	281.850
(<r²>)^1/2	16.788

All results from a given calculation for C8H7N (Indole)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)