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	hartrees
Energy at 0K	-361.505313
Energy at 298.15K	-361.514011
HF Energy	-361.505313
Nuclear repulsion energy	403.692630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3935	3563	91.68
2	A'	3411	3089	10.02
3	A'	3389	3068	1.27
4	A'	3350	3033	28.16
5	A'	3337	3021	43.59
6	A'	3324	3010	4.54
7	A'	3316	3003	1.04
8	A'	1801	1631	5.88
9	A'	1764	1597	1.53
10	A'	1694	1534	16.87
11	A'	1648	1492	5.40
12	A'	1608	1456	34.44
13	A'	1560	1413	36.56
14	A'	1496	1354	3.83
15	A'	1390	1258	6.60
16	A'	1366	1237	26.60
17	A'	1358	1229	16.41
18	A'	1305	1181	5.00
19	A'	1234	1118	1.40
20	A'	1213	1098	7.57
21	A'	1184	1072	18.97
22	A'	1170	1059	24.99
23	A'	1101	997	2.74
24	A'	972	880	7.84
25	A'	940	851	0.47
26	A'	820	742	6.15
27	A'	659	597	1.38
28	A'	585	529	0.16
29	A'	429	389	4.40
30	A"	1080	978	0.00
31	A"	1043	945	1.71
32	A"	991	897	0.32
33	A"	959	869	0.32
34	A"	867	785	25.35
35	A"	840	761	69.26
36	A"	816	739	22.70
37	A"	665	602	2.62
38	A"	632	573	0.64
39	A"	474	429	3.03
40	A"	366	331	85.33
41	A"	265	240	0.57
42	A"	231	209	19.34

Atom	x (Å)	y (Å)
N1	-1.080	1.548
C2	-2.227	0.798
C3	-1.925	-0.513
C4	0.421	-1.667
C5	1.765	-1.394
C6	2.231	-0.072
C7	1.362	0.989
C8	0.000	0.705
C9	-0.486	-0.606
H10	-1.041	2.536
H11	-3.185	1.278
H12	-2.625	-1.322
H13	0.069	-2.684
H14	2.476	-2.202
H15	3.291	0.112
H16	1.722	2.003

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3706	2.2267	3.5472	4.0925	3.6859	2.5047	1.3691	2.2336	0.9888	2.1222	3.2590	4.3845	5.1669	4.6005	2.8387
C2	1.3706		1.3455	3.6179	4.5552	4.5429	3.5945	2.2292	2.2366	2.1035	1.0707	2.1572	4.1713	5.5785	5.5610	4.1293
C3	2.2267	1.3455		2.6140	3.7939	4.1792	3.6137	2.2777	1.4412	3.1736	2.1894	1.0701	2.9479	4.7136	5.2530	4.4306
C4	3.5472	3.6179	2.6140		1.3719	2.4125	2.8180	2.4092	1.3959	4.4494	4.6551	3.0650	1.0760	2.1236	3.3765	3.8939
C5	4.0925	4.5552	3.7939	1.3719		1.4017	2.4177	2.7434	2.3860	4.8293	5.6253	4.3907	2.1304	1.0753	2.1438	3.3979
C6	3.6859	4.5429	4.1792	2.4125	1.4017		1.3722	2.3631	2.7697	4.1846	5.5817	5.0143	3.3901	2.1431	1.0756	2.1371
C7	2.5047	3.5945	3.6137	2.8180	2.4177	1.3722		1.3915	2.4418	2.8577	4.5559	4.6084	3.8940	3.3798	2.1193	1.0759
C8	1.3691	2.2292	2.2777	2.4092	2.7434	2.3631	1.3915		1.3987	2.1056	3.2356	3.3165	3.3899	3.8185	3.3443	2.1566
C9	2.2336	2.2366	1.4412	1.3959	2.3860	2.7697	2.4418	1.3987		3.1901	3.2906	2.2549	2.1510	3.3649	3.8451	3.4185
H10	0.9888	2.1035	3.1736	4.4494	4.8293	4.1846	2.8577	2.1056	3.1901		2.4851	4.1699	5.3362	5.9001	4.9644	2.8144
H11	2.1222	1.0707	2.1894	4.6551	5.6253	5.5817	4.5559	3.2356	3.2906	2.4851		2.6594	5.1267	6.6444	6.5799	4.9603
H12	3.2590	2.1572	1.0701	3.0650	4.3907	5.0143	4.6084	3.3165	2.2549	4.1699	2.6594		3.0188	5.1760	6.0870	5.4730
H13	4.3845	4.1713	2.9479	1.0760	2.1304	3.3901	3.8940	3.3899	2.1510	5.3362	5.1267	3.0188		2.4544	4.2653	4.9699
H14	5.1669	5.5785	4.7136	2.1236	1.0753	2.1431	3.3798	3.8185	3.3649	5.9001	6.6444	5.1760	2.4544		2.4525	4.2718
H15	4.6005	5.5610	5.2530	3.3765	2.1438	1.0756	2.1193	3.3443	3.8451	4.9644	6.5799	6.0870	4.2653	2.4525		2.4575
H16	2.8387	4.1293	4.4306	3.8939	3.3979	2.1371	1.0759	2.1566	3.4185	2.8144	4.9603	5.4730	4.9699	4.2718	2.4575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.134	N1	C2	H11	120.260
N1	C8	C7	130.270	N1	C8	C9	107.602
C2	N1	C8	108.912	C2	N1	H10	125.357
C2	C3	C9	106.711	C2	C3	H12	126.140
C3	C2	H11	129.606	C3	C9	C4	134.250
C3	C9	C8	106.642	C4	C5	C6	120.863
C4	C5	H14	119.912	C4	C9	C8	119.108
C5	C4	C9	119.090	C5	C4	H13	120.508
C5	C6	C7	121.282	C5	C6	H15	119.263
C6	C5	H14	119.224	C6	C7	C8	117.528
C6	C7	H16	121.136	C7	C6	H15	119.455
C7	C8	C9	122.129	C8	N1	H10	125.732
C8	C7	H16	121.336	C9	C3	H12	127.149
C9	C4	H13	120.401

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/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	-0.490
2	C	-0.028
3	C	-0.309
4	C	-0.224
5	C	-0.174
6	C	-0.150
7	C	-0.275
8	C	0.329
9	C	0.144
10	H	0.305
11	H	0.165
12	H	0.150
13	H	0.142
14	H	0.137
15	H	0.141
16	H	0.137

	x	y	z	Total
	-0.864	1.851	0.000	2.043
CHELPG
AIM
ESP

	x	y	z
x	16.614	-1.368	0.000
y	-1.368	14.084	0.000
z	0.000	0.000	5.353

<r²>	278.058
(<r²>)^1/2	16.675

All results from a given calculation for C8H7N (Indole)

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

States and conformations

All results from a given calculation for C₈H₇N (Indole)