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	hartrees
Energy at 0K	-360.251786
Energy at 298.15K	-360.259895
HF Energy	-359.447874
Nuclear repulsion energy	396.451488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3600	3436	79.50
2	A'	3290	3140	3.85
3	A'	3266	3117	0.90
4	A'	3214	3068	18.48
5	A'	3199	3053	23.02
6	A'	3185	3040	0.85
7	A'	3180	3035	3.21
8	A'	1625	1551	5.80
9	A'	1577	1505	3.05
10	A'	1530	1460	0.22
11	A'	1526	1456	3.02
12	A'	1476	1409	18.93
13	A'	1440	1375	20.97
14	A'	1400	1336	5.01
15	A'	1364	1302	25.10
16	A'	1300	1241	19.17
17	A'	1287	1228	18.79
18	A'	1238	1181	2.85
19	A'	1219	1164	6.80
20	A'	1164	1111	4.74
21	A'	1128	1077	7.79
22	A'	1076	1027	11.63
23	A'	1021	975	3.43
24	A'	925	883	6.81
25	A'	906	864	0.70
26	A'	765	730	1.28
27	A'	633	604	0.73
28	A'	559	533	0.12
29	A'	404	385	4.30
30	A"	902	861	0.00
31	A"	878	838	0.08
32	A"	811	774	0.17
33	A"	797	761	0.04
34	A"	728	695	116.55
35	A"	702	670	57.04
36	A"	632	603	0.05
37	A"	585	559	0.06
38	A"	567	541	0.49
39	A"	495	472	122.14
40	A"	410	392	5.02
41	A"	244	233	0.06
42	A"	202	193	8.99

Atom	x (Å)	y (Å)
N1	-1.111	1.573
C2	-2.284	0.795
C3	-1.940	-0.547
C4	0.435	-1.693
C5	1.802	-1.405
C6	2.271	-0.060
C7	1.381	1.017
C8	0.000	0.728
C9	-0.491	-0.622
H10	-1.081	2.586
H11	-3.258	1.262
H12	-2.631	-1.378
H13	0.086	-2.723
H14	2.525	-2.217
H15	3.341	0.131
H16	1.746	2.042

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4082	2.2769	3.6137	4.1661	3.7554	2.5526	1.3956	2.2810	1.0131	2.1696	3.3203	4.4600	5.2521	4.6795	2.8949
C2	1.4082		1.3849	3.6854	4.6406	4.6343	3.6713	2.2848	2.2847	2.1576	1.0804	2.2007	4.2414	5.6741	5.6639	4.2186
C3	2.2769	1.3849		2.6377	3.8397	4.2393	3.6710	2.3217	1.4510	3.2486	2.2380	1.0809	2.9732	4.7675	5.3246	4.5047
C4	3.6137	3.6854	2.6377		1.3968	2.4567	2.8704	2.4600	1.4163	4.5399	4.7300	3.0823	1.0881	2.1544	3.4306	3.9583
C5	4.1661	4.6406	3.8397	1.3968		1.4243	2.4589	2.7927	2.4235	4.9239	5.7200	4.4331	2.1644	1.0870	2.1743	3.4477
C6	3.7554	4.6343	4.2393	2.4567	1.4243		1.3976	2.4039	2.8187	4.2708	5.6847	5.0760	3.4450	2.1717	1.0870	2.1667
C7	2.5526	3.6713	3.6710	2.8704	2.4589	1.3976		1.4107	2.4882	2.9193	4.6449	4.6725	3.9584	3.4307	2.1514	1.0880
C8	1.3956	2.2848	2.3217	2.4600	2.7927	2.4039	1.4107		1.4366	2.1496	3.3012	3.3703	3.4524	3.8794	3.3940	2.1853
C9	2.2810	2.2847	1.4510	1.4163	2.4235	2.8187	2.4882	1.4366		3.2617	3.3472	2.2695	2.1791	3.4121	3.9054	3.4788
H10	1.0131	2.1576	3.2486	4.5399	4.9239	4.2708	2.9193	2.1496	3.2617		2.5474	4.2566	5.4360	6.0062	5.0581	2.8793
H11	2.1696	1.0804	2.2380	4.7300	5.7200	5.6847	4.6449	3.3012	3.3472	2.5474		2.7141	5.2021	6.7488	6.6950	5.0643
H12	3.3203	2.2007	1.0809	3.0823	4.4331	5.0760	4.6725	3.3703	2.2695	4.2566	2.7141		3.0310	5.2237	6.1596	5.5550
H13	4.4600	4.2414	2.9732	1.0881	2.1644	3.4450	3.9584	3.4524	2.1791	5.4360	5.2021	3.0310		2.4916	4.3295	5.0463
H14	5.2521	5.6741	4.7675	2.1544	1.0870	2.1717	3.4307	3.8794	3.4121	6.0062	6.7488	5.2237	2.4916		2.4856	4.3296
H15	4.6795	5.6639	5.3246	3.4306	2.1743	1.0870	2.1514	3.3940	3.9054	5.0581	6.6950	6.1596	4.3295	2.4856		2.4892
H16	2.8949	4.2186	4.5047	3.9583	3.4477	2.1667	1.0880	2.1853	3.4788	2.8793	5.0643	5.5550	5.0463	4.3296	2.4892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.211	N1	C2	H11	120.779
N1	C8	C7	130.898	N1	C8	C9	107.283
C2	N1	C8	109.151	C2	N1	H10	125.231
C2	C3	C9	107.323	C2	C3	H12	125.931
C3	C2	H11	130.010	C3	C9	C4	133.823
C3	C9	C8	107.032	C4	C5	C6	121.103
C4	C5	H14	119.793	C4	C9	C8	119.145
C5	C4	C9	118.973	C5	C4	H13	120.650
C5	C6	C7	121.223	C5	C6	H15	119.338
C6	C5	H14	119.104	C6	C7	C8	117.738
C6	C7	H16	120.808	C7	C6	H15	119.440
C7	C8	C9	121.819	C8	N1	H10	125.617
C8	C7	H16	121.454	C9	C3	H12	126.745
C9	C4	H13	120.378

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₈H₇N (Indole)