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	hartrees
Energy at 0K	-362.979308
Energy at 298.15K	-362.987600
HF Energy	-361.503578
Nuclear repulsion energy	402.123192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3732	3508	91.59
2	A'	3325	3125	0.91
3	A'	3303	3105	0.20
4	A'	3261	3065	10.73
5	A'	3249	3054	16.03
6	A'	3237	3043	0.60
7	A'	3232	3037	1.69
8	A'	1688	1586	5.00
9	A'	1632	1534	2.32
10	A'	1573	1478	2.96
11	A'	1536	1443	11.35
12	A'	1532	1440	0.62
13	A'	1484	1395	8.25
14	A'	1448	1361	63.15
15	A'	1384	1301	8.10
16	A'	1329	1249	4.89
17	A'	1272	1195	10.98
18	A'	1241	1166	2.82
19	A'	1183	1112	1.03
20	A'	1159	1089	3.11
21	A'	1124	1057	13.97
22	A'	1095	1029	3.64
23	A'	1040	978	3.76
24	A'	911	856	5.20
25	A'	887	834	1.13
26	A'	775	728	2.15
27	A'	611	575	0.91
28	A'	547	514	0.08
29	A'	398	374	3.66
30	A"	946	889	0.00
31	A"	907	853	0.84
32	A"	859	807	0.56
33	A"	834	784	4.00
34	A"	773	726	33.53
35	A"	764	718	54.54
36	A"	737	693	17.74
37	A"	631	593	7.32
38	A"	589	554	0.30
39	A"	459	431	53.05
40	A"	431	405	20.16
41	A"	248	233	0.09
42	A"	221	208	8.32

Atom	x (Å)	y (Å)
N1	-1.081	1.548
C2	-2.234	0.807
C3	-1.917	-0.527
C4	0.417	-1.677
C5	1.769	-1.394
C6	2.238	-0.069
C7	1.362	1.000
C8	0.000	0.713
C9	-0.497	-0.616
H10	-1.040	2.551
H11	-3.195	1.293
H12	-2.619	-1.343
H13	0.066	-2.701
H14	2.485	-2.206
H15	3.304	0.117
H16	1.724	2.021

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3702	2.2367	3.5562	4.0969	3.6928	2.5044	1.3661	2.2413	1.0039	2.1294	3.2744	4.4017	5.1783	4.6132	2.8447
C2	1.3702		1.3710	3.6331	4.5687	4.5573	3.6015	2.2358	2.2453	2.1137	1.0771	2.1841	4.1952	5.5991	5.5810	4.1397
C3	2.2367	1.3710		2.6021	3.7869	4.1802	3.6172	2.2828	1.4226	3.2004	2.2237	1.0767	2.9430	4.7115	5.2607	4.4435
C4	3.5562	3.6331	2.6021		1.3812	2.4289	2.8390	2.4263	1.4008	4.4720	4.6765	3.0547	1.0830	2.1345	3.3991	3.9220
C5	4.0969	4.5687	3.7869	1.3812		1.4055	2.4290	2.7519	2.3964	4.8434	5.6453	4.3887	2.1469	1.0823	2.1544	3.4159
C6	3.6928	4.5573	4.1802	2.4289	1.4055		1.3826	2.3713	2.7892	4.1968	5.6018	5.0215	3.4125	2.1509	1.0822	2.1530
C7	2.5044	3.6015	3.6172	2.8390	2.4290	1.3826		1.3924	2.4633	2.8593	4.5672	4.6197	3.9220	3.3973	2.1332	1.0830
C8	1.3661	2.2358	2.2828	2.4263	2.7519	2.3713	1.3924		1.4187	2.1116	3.2474	3.3296	3.4153	3.8340	3.3577	2.1639
C9	2.2413	2.2453	1.4226	1.4008	2.3964	2.7892	2.4633	1.4187		3.2130	3.3050	2.2432	2.1604	3.3798	3.8713	3.4473
H10	1.0039	2.1137	3.2004	4.4720	4.8434	4.1968	2.8593	2.1116	3.2130		2.4962	4.2020	5.3677	5.9209	4.9794	2.8138
H11	2.1294	1.0771	2.2237	4.6765	5.6453	5.6018	4.5672	3.2474	3.3050	2.4962		2.6977	5.1566	6.6716	6.6051	4.9728
H12	3.2744	2.1841	1.0767	3.0547	4.3887	5.0215	4.6197	3.3296	2.2432	4.2020	2.6977		3.0093	5.1767	6.1007	5.4933
H13	4.4017	4.1952	2.9430	1.0830	2.1469	3.4125	3.9220	3.4153	2.1604	5.3677	5.1566	3.0093		2.4692	4.2931	5.0050
H14	5.1783	5.5991	4.7115	2.1345	1.0823	2.1509	3.3973	3.8340	3.3798	5.9209	6.6716	5.1767	2.4692		2.4636	4.2954
H15	4.6132	5.5810	5.2607	3.3991	2.1544	1.0822	2.1332	3.3577	3.8713	4.9794	6.6051	6.1007	4.2931	2.4636		2.4745
H16	2.8447	4.1397	4.4435	3.9220	3.4159	2.1530	1.0830	2.1639	3.4473	2.8138	4.9728	5.4933	5.0050	4.2954	2.4745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.361	N1	C2	H11	120.471
N1	C8	C7	130.433	N1	C8	C9	107.173
C2	N1	C8	109.590	C2	N1	H10	125.112
C2	C3	C9	106.960	C2	C3	H12	125.911
C3	C2	H11	130.169	C3	C9	C4	134.328
C3	C9	C8	106.916	C4	C5	C6	121.291
C4	C5	H14	119.608	C4	C9	C8	118.755
C5	C4	C9	118.944	C5	C4	H13	120.719
C5	C6	C7	121.195	C5	C6	H15	119.429
C6	C5	H14	119.101	C6	C7	C8	117.419
C6	C7	H16	121.196	C7	C6	H15	119.376
C7	C8	C9	122.395	C8	N1	H10	125.297
C8	C7	H16	121.385	C9	C3	H12	127.129
C9	C4	H13	120.336

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2=FULL/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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All results from a given calculation for C8H7N (Indole)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₇N (Indole)