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	hartrees
Energy at 0K	-362.838400
Energy at 298.15K
HF Energy	-361.574127
Nuclear repulsion energy	400.855125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3498	86.26
2	A'	3306	3134	2.06
3	A'	3287	3115	0.67
4	A'	3240	3072	16.06
5	A'	3228	3060	24.18
6	A'	3217	3049	1.36
7	A'	3211	3044	2.21
8	A'	1675	1588	4.64
9	A'	1623	1538	0.84
10	A'	1560	1478	5.14
11	A'	1530	1450	5.76
12	A'	1513	1434	12.86
13	A'	1478	1401	5.70
14	A'	1432	1358	63.57
15	A'	1389	1316	6.76
16	A'	1317	1248	11.07
17	A'	1275	1209	11.53
18	A'	1234	1170	3.15
19	A'	1184	1123	1.55
20	A'	1154	1094	2.24
21	A'	1123	1064	18.52
22	A'	1093	1036	4.92
23	A'	1036	982	5.40
24	A'	911	864	5.78
25	A'	885	839	1.38
26	A'	774	734	2.04
27	A'	615	583	1.08
28	A'	551	522	0.08
29	A'	398	378	4.29
30	A"	732	693	0.00
31	A"	675	640	4.07
32	A"	658	624	21.85
33	A"	621	589	69.26
34	A"	607	575	56.31
35	A"	548	519	19.04
36	A"	422	400	0.00
37	A"	168	160	13.55
38	A"	115	109	0.65
39	A"	275i	261i	34.93
40	A"	521i	494i	27.33
41	A"	665i	630i	0.31
42	A"	1794i	1701i	0.01

Atom	x (Å)	y (Å)
N1	-1.085	1.560
C2	-2.241	0.809
C3	-1.927	-0.525
C4	0.418	-1.683
C5	1.775	-1.403
C6	2.246	-0.072
C7	1.370	1.001
C8	0.000	0.714
C9	-0.495	-0.615
H10	-1.044	2.566
H11	-3.205	1.293
H12	-2.628	-1.344
H13	0.064	-2.708
H14	2.491	-2.216
H15	3.313	0.112
H16	1.734	2.023

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3788	2.2488	3.5752	4.1183	3.7095	2.5180	1.3764	2.2542	1.0067	2.1368	3.2886	4.4208	5.2008	4.6307	2.8570
C2	1.3788		1.3703	3.6446	4.5846	4.5725	3.6162	2.2432	2.2533	2.1264	1.0788	2.1871	4.2054	5.6162	5.5980	4.1565
C3	2.2488	1.3703		2.6157	3.8042	4.1970	3.6329	2.2908	1.4350	3.2148	2.2225	1.0781	2.9550	4.7304	5.2788	4.4603
C4	3.5752	3.6446	2.6157		1.3850	2.4360	2.8482	2.4334	1.4053	4.4942	4.6892	3.0653	1.0844	2.1401	3.4067	3.9327
C5	4.1183	4.5846	3.8042	1.3850		1.4116	2.4381	2.7623	2.4022	4.8683	5.6629	4.4032	2.1515	1.0833	2.1597	3.4260
C6	3.7095	4.5725	4.1970	2.4360	1.4116		1.3855	2.3792	2.7935	4.2172	5.6193	5.0369	3.4214	2.1572	1.0836	2.1567
C7	2.5180	3.6162	3.6329	2.8482	2.4381	1.3855		1.3997	2.4676	2.8769	4.5844	4.6350	3.9326	3.4066	2.1370	1.0845
C8	1.3764	2.2432	2.2908	2.4334	2.7623	2.3792	1.3997		1.4180	2.1264	3.2572	3.3379	3.4228	3.8454	3.3674	2.1726
C9	2.2542	2.2533	1.4350	1.4053	2.4022	2.7935	2.4676	1.4180		3.2284	3.3148	2.2545	2.1666	3.3877	3.8769	3.4534
H10	1.0067	2.1264	3.2148	4.4942	4.8683	4.2172	2.8769	2.1264	3.2284		2.5083	4.2187	5.3898	5.9467	5.0009	2.8309
H11	2.1368	1.0788	2.2225	4.6892	5.6629	5.6193	4.5844	3.2572	3.3148	2.5083		2.6992	5.1673	6.6902	6.6246	4.9930
H12	3.2886	2.1871	1.0781	3.0653	4.4032	5.0369	4.6350	3.3379	2.2545	4.2187	2.6992		3.0185	5.1930	6.1173	5.5103
H13	4.4208	4.2054	2.9550	1.0844	2.1515	3.4214	3.9326	3.4228	2.1666	5.3898	5.1673	3.0185		2.4764	4.3026	5.0171
H14	5.2008	5.6162	4.7304	2.1401	1.0833	2.1572	3.4066	3.8454	3.3877	5.9467	6.6902	5.1930	2.4764		2.4688	4.3053
H15	4.6307	5.5980	5.2788	3.4067	2.1597	1.0836	2.1370	3.3674	3.8769	5.0009	6.6246	6.1173	4.3026	2.4688		2.4786
H16	2.8570	4.1565	4.4603	3.9327	3.4260	2.1567	1.0845	2.1726	3.4534	2.8309	4.9930	5.5103	5.0171	4.3053	2.4786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.772	N1	C2	H11	120.296
N1	C8	C7	130.197	N1	C8	C9	107.535
C2	N1	C8	109.014	C2	N1	H10	125.370
C2	C3	C9	106.858	C2	C3	H12	126.162
C3	C2	H11	129.931	C3	C9	C4	134.118
C3	C9	C8	106.821	C4	C5	C6	121.166
C4	C5	H14	119.736	C4	C9	C8	119.061
C5	C4	C9	118.845	C5	C4	H13	120.727
C5	C6	C7	121.305	C5	C6	H15	119.309
C6	C5	H14	119.098	C6	C7	C8	117.355
C6	C7	H16	121.172	C7	C6	H15	119.386
C7	C8	C9	122.268	C8	N1	H10	125.616
C8	C7	H16	121.473	C9	C3	H12	126.980
C9	C4	H13	120.428

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2/TZVP

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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All results from a given calculation for C8H7N (Indole)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₈H₇N (Indole)