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	hartrees
Energy at 0K	-363.543120
Energy at 298.15K	-363.551444
HF Energy	-363.543120
Nuclear repulsion energy	402.396282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3710	3565	72.53
2	A'	3276	3149	2.46
3	A'	3257	3130	0.83
4	A'	3212	3087	15.75
5	A'	3200	3076	26.75
6	A'	3189	3065	2.44
7	A'	3183	3059	1.47
8	A'	1685	1619	2.50
9	A'	1641	1577	1.57
10	A'	1569	1508	6.63
11	A'	1540	1480	3.67
12	A'	1498	1439	23.53
13	A'	1465	1408	12.86
14	A'	1393	1339	34.47
15	A'	1389	1335	6.00
16	A'	1316	1265	10.64
17	A'	1274	1225	9.41
18	A'	1235	1187	3.13
19	A'	1173	1128	0.94
20	A'	1148	1104	0.23
21	A'	1118	1075	26.10
22	A'	1093	1051	4.14
23	A'	1044	1004	6.21
24	A'	915	880	6.37
25	A'	891	856	0.37
26	A'	782	752	2.61
27	A'	618	594	1.17
28	A'	553	532	0.05
29	A'	405	389	4.17
30	A"	986	948	0.04
31	A"	948	911	2.10
32	A"	877	842	2.42
33	A"	865	831	0.63
34	A"	788	758	14.92
35	A"	758	728	88.12
36	A"	735	707	27.30
37	A"	624	600	6.43
38	A"	592	569	0.63
39	A"	434	417	0.56
40	A"	413	397	67.54
41	A"	247	238	0.15
42	A"	216	207	10.68

Atom	x (Å)	y (Å)
N1	-1.082	1.552
C2	-2.233	0.803
C3	-1.922	-0.521
C4	0.419	-1.674
C5	1.769	-1.396
C6	2.237	-0.072
C7	1.364	0.996
C8	0.000	0.711
C9	-0.492	-0.612
H10	-1.042	2.553
H11	-3.197	1.286
H12	-2.623	-1.339
H13	0.066	-2.698
H14	2.486	-2.208
H15	3.304	0.113
H16	1.727	2.017

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3731	2.2369	3.5577	4.1012	3.6950	2.5082	1.3707	2.2430	1.0019	2.1321	3.2765	4.4025	5.1831	4.6162	2.8472
C2	1.3731		1.3606	3.6286	4.5666	4.5548	3.6019	2.2349	2.2438	2.1166	1.0785	2.1778	4.1886	5.5975	5.5800	4.1418
C3	2.2369	1.3606		2.6088	3.7931	4.1829	3.6188	2.2827	1.4329	3.1978	2.2121	1.0776	2.9478	4.7191	5.2642	4.4446
C4	3.5577	3.6286	2.6088		1.3787	2.4231	2.8317	2.4208	1.3986	4.4723	4.6729	3.0603	1.0835	2.1348	3.3938	3.9152
C5	4.1012	4.5666	3.7931	1.3787		1.4041	2.4257	2.7508	2.3929	4.8477	5.6444	4.3928	2.1441	1.0829	2.1524	3.4126
C6	3.6950	4.5548	4.1829	2.4231	1.4041		1.3792	2.3699	2.7815	4.2007	5.6015	5.0227	3.4074	2.1503	1.0831	2.1498
C7	2.5082	3.6019	3.6188	2.8317	2.4257	1.3792		1.3932	2.4550	2.8663	4.5704	4.6204	3.9152	3.3943	2.1317	1.0836
C8	1.3707	2.2349	2.2827	2.4208	2.7508	2.3699	1.3932		1.4109	2.1170	3.2488	3.3292	3.4094	3.8335	3.3577	2.1652
C9	2.2430	2.2438	1.4329	1.3986	2.3929	2.7815	2.4550	1.4109		3.2126	3.3050	2.2523	2.1594	3.3781	3.8644	3.4397
H10	1.0019	2.1166	3.1978	4.4723	4.8477	4.2007	2.8663	2.1170	3.2126		2.5000	4.2013	5.3670	5.9258	4.9846	2.8210
H11	2.1321	1.0785	2.2121	4.6729	5.6444	5.6015	4.5704	3.2488	3.3050	2.5000		2.6873	5.1499	6.6711	6.6065	4.9784
H12	3.2765	2.1778	1.0776	3.0603	4.3928	5.0227	4.6204	3.3292	2.2523	4.2013	2.6873		3.0129	5.1822	6.1027	5.4942
H13	4.4025	4.1886	2.9478	1.0835	2.1441	3.4074	3.9152	3.4094	2.1594	5.3670	5.1499	3.0129		2.4690	4.2882	4.9987
H14	5.1831	5.5975	4.7191	2.1348	1.0829	2.1503	3.3943	3.8335	3.3781	5.9258	6.6711	5.1822	2.4690		2.4609	4.2919
H15	4.6162	5.5800	5.2642	3.3938	2.1524	1.0831	2.1317	3.3577	3.8644	4.9846	6.6065	6.1027	4.2882	2.4609		2.4719
H16	2.8472	4.1418	4.4446	3.9152	3.4126	2.1498	1.0836	2.1652	3.4397	2.8210	4.9784	5.4942	4.9987	4.2919	2.4719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.823	N1	C2	H11	120.364
N1	C8	C7	130.322	N1	C8	C9	107.477
C2	N1	C8	109.081	C2	N1	H10	125.314
C2	C3	C9	106.850	C2	C3	H12	126.160
C3	C2	H11	129.812	C3	C9	C4	134.237
C3	C9	C8	106.768	C4	C5	C6	121.084
C4	C5	H14	119.800	C4	C9	C8	118.995
C5	C4	C9	118.986	C5	C4	H13	120.631
C5	C6	C7	121.260	C5	C6	H15	119.293
C6	C5	H14	119.115	C6	C7	C8	117.473
C6	C7	H16	121.127	C7	C6	H15	119.447
C7	C8	C9	122.201	C8	N1	H10	125.605
C8	C7	H16	121.400	C9	C3	H12	126.990
C9	C4	H13	120.383

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HSEh1PBE/cc-pVTZ

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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Number	Element	Mulliken
1	N	-0.055
2	C	-0.093
3	C	-0.238
4	C	-0.131
5	C	-0.138
6	C	-0.119
7	C	-0.187
8	C	0.043
9	C	0.125
10	H	0.146
11	H	0.124
12	H	0.111
13	H	0.103
14	H	0.106
15	H	0.110
16	H	0.093

	x	y	z	Total
	-0.913	2.015	0.000	2.212
CHELPG
AIM
ESP

	x	y	z
x	19.046	-1.525	0.000
y	-1.525	15.387	0.000
z	0.000	0.000	6.883

<r²>	279.636
(<r²>)^1/2	16.722

All results from a given calculation for C8H7N (Indole)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)