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	hartrees
Energy at 0K	-362.932589
Energy at 298.15K	-362.940011
HF Energy	-361.529776
Nuclear repulsion energy	399.954150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3506	73.58
2	A'	3288	3114	3.95
3	A'	3269	3096	0.89
4	A'	3227	3056	20.85
5	A'	3215	3045	28.42
6	A'	3203	3033	1.27
7	A'	3197	3028	3.90
8	A'	1687	1597	5.04
9	A'	1632	1546	2.23
10	A'	1567	1484	4.12
11	A'	1538	1457	9.39
12	A'	1528	1447	6.33
13	A'	1487	1408	6.87
14	A'	1447	1371	67.42
15	A'	1388	1315	9.02
16	A'	1326	1256	5.07
17	A'	1275	1207	10.94
18	A'	1240	1175	3.31
19	A'	1187	1124	1.25
20	A'	1157	1096	3.12
21	A'	1128	1068	16.21
22	A'	1094	1036	5.38
23	A'	1038	983	5.48
24	A'	912	863	5.94
25	A'	890	843	1.37
26	A'	774	733	2.18
27	A'	614	581	1.03
28	A'	550	521	0.06
29	A'	397	376	4.36
30	A"	839	795	0.37
31	A"	817	774	0.61
32	A"	778	737	0.82
33	A"	756	716	0.95
34	A"	704	667	123.32
35	A"	691	654	51.16
36	A"	593	562	1.33
37	A"	535	506	0.08
38	A"	388	368	13.87
39	A"	329	312	67.42
40	A"	291	275	1.06
41	A"	203	192	15.05
42	A"	174	164	1.10

Atom	x (Å)	y (Å)
N1	-1.087	1.557
C2	-2.246	0.814
C3	-1.928	-0.527
C4	0.419	-1.686
C5	1.778	-1.404
C6	2.251	-0.072
C7	1.372	1.005
C8	0.000	0.716
C9	-0.500	-0.618
H10	-1.045	2.563
H11	-3.212	1.299
H12	-2.637	-1.344
H13	0.067	-2.715
H14	2.496	-2.220
H15	3.322	0.115
H16	1.740	2.029

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3770	2.2482	3.5758	4.1201	3.7139	2.5199	1.3741	2.2527	1.0067	2.1412	3.2901	4.4259	5.2058	4.6383	2.8656
C2	1.3770		1.3781	3.6533	4.5942	4.5828	3.6226	2.2476	2.2571	2.1221	1.0819	2.1934	4.2194	5.6286	5.6109	4.1666
C3	2.2482	1.3781		2.6172	3.8085	4.2040	3.6386	2.2945	1.4308	3.2145	2.2329	1.0817	2.9613	4.7366	5.2889	4.4708
C4	3.5758	3.6533	2.6172		1.3886	2.4423	2.8551	2.4387	1.4093	4.4943	4.7007	3.0746	1.0876	2.1446	3.4163	3.9428
C5	4.1201	4.5942	3.8085	1.3886		1.4137	2.4427	2.7671	2.4102	4.8688	5.6754	4.4155	2.1559	1.0867	2.1652	3.4325
C6	3.7139	4.5828	4.2040	2.4423	1.4137		1.3898	2.3849	2.8049	4.2194	5.6326	5.0510	3.4292	2.1622	1.0867	2.1614
C7	2.5199	3.6226	3.6386	2.8551	2.4427	1.3898		1.4020	2.4775	2.8754	4.5936	4.6467	3.9426	3.4150	2.1433	1.0877
C8	1.3741	2.2476	2.2945	2.4387	2.7671	2.3849	1.4020		1.4247	2.1218	3.2647	3.3468	3.4325	3.8536	3.3757	2.1794
C9	2.2527	2.2571	1.4308	1.4093	2.4102	2.8049	2.4775	1.4247		3.2271	3.3211	2.2570	2.1733	3.3975	3.8914	3.4671
H10	1.0067	2.1221	3.2145	4.4943	4.8688	4.2194	2.8754	2.1218	3.2271		2.5091	4.2197	5.3945	5.9508	5.0059	2.8355
H11	2.1412	1.0819	2.2329	4.7007	5.6754	5.6326	4.5936	3.2647	3.3211	2.5091		2.7058	5.1840	6.7056	6.6404	5.0056
H12	3.2901	2.1934	1.0817	3.0746	4.4155	5.0510	4.6467	3.3468	2.2570	4.2197	2.7058		3.0318	5.2068	6.1347	5.5259
H13	4.4259	4.2194	2.9613	1.0876	2.1559	3.4292	3.9426	3.4325	2.1733	5.3945	5.1840	3.0318		2.4786	4.3129	5.0303
H14	5.2058	5.6286	4.7366	2.1446	1.0867	2.1622	3.4150	3.8536	3.3975	5.9508	6.7056	5.2068	2.4786		2.4763	4.3151
H15	4.6383	5.6109	5.2889	3.4163	2.1652	1.0867	2.1433	3.3757	3.8914	5.0059	6.6404	6.1347	4.3129	2.4763		2.4828
H16	2.8656	4.1666	4.4708	3.9428	3.4325	2.1614	1.0877	2.1794	3.4671	2.8355	5.0056	5.5259	5.0303	4.3151	2.4828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.377	N1	C2	H11	120.629
N1	C8	C7	130.380	N1	C8	C9	107.186
C2	N1	C8	109.568	C2	N1	H10	125.081
C2	C3	C9	106.929	C2	C3	H12	125.747
C3	C2	H11	129.994	C3	C9	C4	134.304
C3	C9	C8	106.941	C4	C5	C6	121.278
C4	C5	H14	119.593	C4	C9	C8	118.755
C5	C4	C9	118.954	C5	C4	H13	120.583
C5	C6	C7	121.224	C5	C6	H15	119.411
C6	C5	H14	119.129	C6	C7	C8	117.354
C6	C7	H16	120.990	C7	C6	H15	119.365
C7	C8	C9	122.435	C8	N1	H10	125.351
C8	C7	H16	121.656	C9	C3	H12	127.324
C9	C4	H13	120.463

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)