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	hartrees
Energy at 0K	-363.481597
Energy at 298.15K	-363.489624
HF Energy	-363.481597
Nuclear repulsion energy	399.549118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3564	55.55
2	A'	3189	3167	3.01
3	A'	3171	3149	1.20
4	A'	3122	3101	17.88
5	A'	3111	3089	30.60
6	A'	3100	3079	3.05
7	A'	3094	3073	2.35
8	A'	1617	1606	2.11
9	A'	1574	1564	1.56
10	A'	1507	1497	4.28
11	A'	1483	1473	2.25
12	A'	1444	1434	17.46
13	A'	1415	1405	5.53
14	A'	1354	1344	34.98
15	A'	1340	1330	5.13
16	A'	1272	1263	11.21
17	A'	1232	1224	9.02
18	A'	1193	1185	2.39
19	A'	1140	1132	0.91
20	A'	1112	1104	0.13
21	A'	1081	1074	21.83
22	A'	1056	1049	5.13
23	A'	1011	1004	6.27
24	A'	885	878	6.03
25	A'	863	857	0.35
26	A'	757	752	1.92
27	A'	598	594	1.11
28	A'	536	533	0.04
29	A'	392	390	3.83
30	A"	936	929	0.04
31	A"	897	890	1.69
32	A"	824	818	2.90
33	A"	817	811	2.01
34	A"	752	747	10.56
35	A"	722	717	72.16
36	A"	698	693	36.94
37	A"	600	596	6.13
38	A"	570	566	0.68
39	A"	415	412	1.88
40	A"	390	387	58.83
41	A"	237	235	0.11
42	A"	206	205	9.79

Atom	x (Å)	y (Å)
N1	-1.096	1.556
C2	-2.254	0.800
C3	-1.928	-0.536
C4	0.428	-1.682
C5	1.787	-1.395
C6	2.253	-0.063
C7	1.368	1.010
C8	0.000	0.718
C9	-0.496	-0.621
H10	-1.060	2.566
H11	-3.226	1.283
H12	-2.632	-1.361
H13	0.079	-2.717
H14	2.511	-2.210
H15	3.327	0.128
H16	1.730	2.040

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3826	2.2507	3.5786	4.1253	3.7200	2.5238	1.3799	2.2580	1.0112	2.1469	3.2966	4.4309	5.2152	4.6476	2.8675
C2	1.3826		1.3748	3.6540	4.5985	4.5889	3.6279	2.2555	2.2603	2.1318	1.0852	2.1939	4.2199	5.6365	5.6209	4.1726
C3	2.2507	1.3748		2.6197	3.8130	4.2075	3.6403	2.2995	1.4342	3.2210	2.2343	1.0851	2.9637	4.7447	5.2964	4.4737
C4	3.5786	3.6540	2.6197		1.3897	2.4401	2.8520	2.4378	1.4070	4.5016	4.7052	3.0765	1.0913	2.1498	3.4181	3.9434
C5	4.1253	4.5985	3.8130	1.3897		1.4106	2.4411	2.7669	2.4108	4.8783	5.6832	4.4195	2.1599	1.0908	2.1654	3.4348
C6	3.7200	4.5889	4.2075	2.4401	1.4106		1.3913	2.3845	2.8052	4.2300	5.6417	5.0547	3.4302	2.1625	1.0906	2.1669
C7	2.5238	3.6279	3.6403	2.8520	2.4411	1.3913		1.3988	2.4770	2.8841	4.6017	4.6501	3.9432	3.4174	2.1483	1.0914
C8	1.3799	2.2555	2.2995	2.4378	2.7669	2.3845	1.3988		1.4277	2.1312	3.2749	3.3541	3.4351	3.8574	3.3785	2.1774
C9	2.2580	2.2603	1.4342	1.4070	2.4108	2.8052	2.4770	1.4277		3.2369	3.3280	2.2606	2.1729	3.4017	3.8956	3.4693
H10	1.0112	2.1318	3.2210	4.5016	4.8783	4.2300	2.8841	2.1312	3.2369		2.5171	4.2303	5.4043	5.9643	5.0191	2.8398
H11	2.1469	1.0852	2.2343	4.7052	5.6832	5.6417	4.6017	3.2749	3.3280	2.5171		2.7099	5.1881	6.7170	6.6534	5.0134
H12	3.2966	2.1939	1.0851	3.0765	4.4195	5.0547	4.6501	3.3541	2.2606	4.2303	2.7099		3.0311	5.2133	6.1422	5.5314
H13	4.4309	4.2199	2.9637	1.0913	2.1599	3.4302	3.9432	3.4351	2.1729	5.4043	5.1881	3.0311		2.4846	4.3174	5.0346
H14	5.2152	5.6365	4.7447	2.1498	1.0908	2.1625	3.4174	3.8574	3.4017	5.9643	6.7170	5.2133	2.4846		2.4764	4.3211
H15	4.6476	5.6209	5.2964	3.4181	2.1654	1.0906	2.1483	3.3785	3.8956	5.0191	6.6534	6.1422	4.3174	2.4764		2.4906
H16	2.8675	4.1726	4.4737	3.9434	3.4348	2.1669	1.0914	2.1774	3.4693	2.8398	5.0134	5.5314	5.0346	4.3211	2.4906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.420	N1	C2	H11	120.430
N1	C8	C7	130.533	N1	C8	C9	107.059
C2	N1	C8	109.464	C2	N1	H10	125.170
C2	C3	C9	107.131	C2	C3	H12	125.810
C3	C2	H11	130.150	C3	C9	C4	134.448
C3	C9	C8	106.926	C4	C5	C6	121.232
C4	C5	H14	119.662	C4	C9	C8	118.626
C5	C4	C9	119.089	C5	C4	H13	120.570
C5	C6	C7	121.204	C5	C6	H15	119.389
C6	C5	H14	119.106	C6	C7	C8	117.442
C6	C7	H16	121.099	C7	C6	H15	119.408
C7	C8	C9	122.408	C8	N1	H10	125.367
C8	C7	H16	121.459	C9	C3	H12	127.058
C9	C4	H13	120.341

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: PBEPBE/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	-0.039
2	C	-0.085
3	C	-0.210
4	C	-0.137
5	C	-0.115
6	C	-0.106
7	C	-0.161
8	C	0.042
9	C	0.138
10	H	0.133
11	H	0.106
12	H	0.090
13	H	0.085
14	H	0.089
15	H	0.093
16	H	0.075

	x	y	z	Total
	-0.938	2.032	0.000	2.238
CHELPG
AIM
ESP

	x	y	z
x	19.984	-1.599	0.000
y	-1.599	15.938	0.000
z	0.000	0.000	6.950

<r²>	283.360
(<r²>)^1/2	16.833

All results from a given calculation for C8H7N (Indole)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)