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	hartrees
Energy at 0K	-363.710170
Energy at 298.15K	-363.718431
HF Energy	-363.710170
Nuclear repulsion energy	399.994656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3555	74.59
2	A'	3279	3164	2.58
3	A'	3258	3144	0.78
4	A'	3214	3101	16.35
5	A'	3202	3090	28.72
6	A'	3191	3080	3.22
7	A'	3184	3073	1.12
8	A'	1686	1627	2.09
9	A'	1640	1582	1.24
10	A'	1567	1512	7.77
11	A'	1533	1479	4.92
12	A'	1493	1441	21.70
13	A'	1465	1413	8.01
14	A'	1403	1354	38.49
15	A'	1374	1326	6.70
16	A'	1311	1265	7.43
17	A'	1259	1215	9.14
18	A'	1222	1179	2.69
19	A'	1162	1122	0.93
20	A'	1138	1098	0.30
21	A'	1111	1072	24.47
22	A'	1079	1041	4.66
23	A'	1039	1003	6.49
24	A'	907	875	6.05
25	A'	881	850	0.36
26	A'	778	751	2.70
27	A'	613	591	1.25
28	A'	549	530	0.05
29	A'	404	389	4.15
30	A"	982	947	0.01
31	A"	941	908	1.59
32	A"	866	836	2.78
33	A"	858	828	0.05
34	A"	787	759	8.48
35	A"	753	727	70.88
36	A"	730	705	27.18
37	A"	619	597	7.04
38	A"	587	566	0.94
39	A"	433	418	0.00
40	A"	410	396	69.02
41	A"	246	237	0.10
42	A"	215	208	9.81

Atom	x (Å)	y (Å)
N1	-1.089	1.557
C2	-2.246	0.808
C3	-1.930	-0.527
C4	0.422	-1.682
C5	1.781	-1.401
C6	2.250	-0.071
C7	1.370	1.004
C8	0.000	0.716
C9	-0.497	-0.617
H10	-1.048	2.565
H11	-3.217	1.296
H12	-2.639	-1.350
H13	0.068	-2.716
H14	2.503	-2.220
H15	3.326	0.118
H16	1.735	2.033

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3782	2.2470	3.5737	4.1207	3.7147	2.5200	1.3756	2.2530	1.0091	2.1445	3.2947	4.4263	5.2120	4.6434	2.8640
C2	1.3782		1.3719	3.6493	4.5927	4.5814	3.6210	2.2479	2.2560	2.1262	1.0873	2.1940	4.2157	5.6322	5.6147	4.1655
C3	2.2470	1.3719		2.6199	3.8121	4.2051	3.6374	2.2955	1.4355	3.2151	2.2321	1.0869	2.9635	4.7452	5.2955	4.4709
C4	3.5737	3.6493	2.6199		1.3881	2.4375	2.8485	2.4350	1.4065	4.4944	4.7026	3.0789	1.0926	2.1498	3.4172	3.9411
C5	4.1207	4.5927	3.8121	1.3881		1.4103	2.4393	2.7661	2.4090	4.8713	5.6795	4.4204	2.1597	1.0923	2.1667	3.4344
C6	3.7147	4.5814	4.2051	2.4375	1.4103		1.3893	2.3839	2.8015	4.2224	5.6362	5.0544	3.4294	2.1641	1.0922	2.1664
C7	2.5200	3.6210	3.6374	2.8485	2.4393	1.3893		1.3997	2.4726	2.8783	4.5966	4.6492	3.9410	3.4173	2.1475	1.0926
C8	1.3756	2.2479	2.2955	2.4350	2.7661	2.3839	1.3997		1.4230	2.1255	3.2694	3.3520	3.4326	3.8582	3.3794	2.1787
C9	2.2530	2.2560	1.4355	1.4065	2.4090	2.8015	2.4726	1.4230		3.2296	3.3259	2.2641	2.1734	3.4015	3.8935	3.4656
H10	1.0091	2.1262	3.2151	4.4944	4.8713	4.2224	2.8783	2.1255	3.2296		2.5128	4.2262	5.3975	5.9589	5.0124	2.8339
H11	2.1445	1.0873	2.2321	4.7026	5.6795	5.6362	4.5966	3.2694	3.3259	2.5128		2.7091	5.1857	6.7149	6.6489	5.0072
H12	3.2947	2.1940	1.0869	3.0789	4.4204	5.0544	4.6492	3.3520	2.2641	4.2262	2.7091		3.0320	5.2154	6.1436	5.5306
H13	4.4263	4.2157	2.9635	1.0926	2.1597	3.4294	3.9410	3.4326	2.1734	5.3975	5.1857	3.0320		2.4852	4.3184	5.0336
H14	5.2120	5.6322	4.7452	2.1498	1.0923	2.1641	3.4173	3.8582	3.4015	5.9589	6.7149	5.2154	2.4852		2.4788	4.3223
H15	4.6434	5.6147	5.2955	3.4172	2.1667	1.0922	2.1475	3.3794	3.8935	5.0124	6.6489	6.1436	4.3184	2.4788		2.4900
H16	2.8640	4.1655	4.4709	3.9411	3.4344	2.1664	1.0926	2.1787	3.4656	2.8339	5.0072	5.5306	5.0336	4.3223	2.4900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.580	N1	C2	H11	120.416
N1	C8	C7	130.463	N1	C8	C9	107.217
C2	N1	C8	109.429	C2	N1	H10	125.194
C2	C3	C9	106.928	C2	C3	H12	125.931
C3	C2	H11	130.003	C3	C9	C4	134.396
C3	C9	C8	106.846	C4	C5	C6	121.155
C4	C5	H14	119.684	C4	C9	C8	118.758
C5	C4	C9	119.082	C5	C4	H13	120.600
C5	C6	C7	121.217	C5	C6	H15	119.405
C6	C5	H14	119.162	C6	C7	C8	117.468
C6	C7	H16	121.126	C7	C6	H15	119.378
C7	C8	C9	122.321	C8	N1	H10	125.377
C8	C7	H16	121.406	C9	C3	H12	127.141
C9	C4	H13	120.318

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3PW91/cc-pVDZ

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	-0.158
2	C	0.064
3	C	-0.063
4	C	-0.038
5	C	-0.001
6	C	-0.006
7	C	-0.006
8	C	0.117
9	C	0.021
10	H	0.097
11	H	0.019
12	H	-0.015
13	H	-0.015
14	H	-0.004
15	H	-0.003
16	H	-0.009

	x	y	z	Total
	-0.930	2.079	0.000	2.278
CHELPG
AIM
ESP

	x	y	z
x	18.512	-1.490	0.000
y	-1.490	14.931	0.000
z	0.000	0.000	5.061

<r²>	282.375
(<r²>)^1/2	16.804

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)