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	hartrees
Energy at 0K	-363.776950
Energy at 298.15K	-363.785265
HF Energy	-363.776950
Nuclear repulsion energy	401.628709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3562	75.04
2	A'	3285	3142	4.21
3	A'	3265	3123	1.23
4	A'	3221	3081	20.59
5	A'	3208	3069	31.23
6	A'	3197	3058	2.75
7	A'	3190	3052	1.96
8	A'	1697	1623	2.98
9	A'	1653	1581	1.12
10	A'	1582	1513	10.14
11	A'	1547	1480	6.07
12	A'	1501	1436	26.80
13	A'	1472	1408	21.88
14	A'	1394	1333	6.81
15	A'	1378	1318	31.96
16	A'	1318	1261	8.26
17	A'	1275	1219	9.33
18	A'	1236	1182	3.91
19	A'	1181	1130	1.65
20	A'	1153	1103	0.97
21	A'	1127	1078	27.53
22	A'	1098	1050	6.30
23	A'	1043	997	6.14
24	A'	919	879	6.38
25	A'	893	854	0.43
26	A'	782	748	2.99
27	A'	622	595	1.28
28	A'	556	531	0.07
29	A'	405	388	4.35
30	A"	994	950	0.01
31	A"	949	908	1.79
32	A"	889	851	2.48
33	A"	865	828	1.11
34	A"	791	756	7.54
35	A"	756	723	109.93
36	A"	738	706	20.22
37	A"	624	597	5.99
38	A"	591	565	0.99
39	A"	432	413	1.95
40	A"	407	389	84.10
41	A"	248	237	0.09
42	A"	213	204	12.92

Atom	x (Å)	y (Å)
N1	-1.089	1.548
C2	-2.241	0.796
C3	-1.923	-0.527
C4	0.425	-1.673
C5	1.775	-1.391
C6	2.241	-0.065
C7	1.364	1.001
C8	0.000	0.711
C9	-0.491	-0.613
H10	-1.051	2.550
H11	-3.207	1.277
H12	-2.623	-1.347
H13	0.074	-2.699
H14	2.494	-2.202
H15	3.308	0.123
H16	1.725	2.024

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3756	2.2363	3.5581	4.1033	3.6993	2.5130	1.3732	2.2413	1.0030	2.1353	3.2761	4.4026	5.1861	4.6218	2.8534
C2	1.3756		1.3613	3.6332	4.5731	4.5636	3.6110	2.2425	2.2463	2.1190	1.0786	2.1769	4.1922	5.6045	5.5897	4.1513
C3	2.2363	1.3613		2.6117	3.7973	4.1888	3.6249	2.2866	1.4338	3.1982	2.2143	1.0783	2.9499	4.7236	5.2709	4.4509
C4	3.5581	3.6332	2.6117		1.3797	2.4254	2.8342	2.4207	1.4009	4.4731	4.6780	3.0654	1.0841	2.1363	3.3968	3.9184
C5	4.1033	4.5731	3.7973	1.3797		1.4053	2.4273	2.7509	2.3965	4.8498	5.6511	4.3989	2.1455	1.0838	2.1544	3.4151
C6	3.6993	4.5636	4.1888	2.4254	1.4053		1.3802	2.3711	2.7863	4.2042	5.6101	5.0302	3.4102	2.1518	1.0838	2.1515
C7	2.5130	3.6110	3.6249	2.8342	2.4273	1.3802		1.3949	2.4592	2.8694	4.5792	4.6277	3.9183	3.3965	2.1331	1.0842
C8	1.3732	2.2425	2.2866	2.4207	2.7509	2.3711	1.3949		1.4114	2.1187	3.2562	3.3339	3.4100	3.8345	3.3599	2.1678
C9	2.2413	2.2463	1.4338	1.4009	2.3965	2.7863	2.4592	1.4114		3.2117	3.3079	2.2550	2.1614	3.3823	3.8700	3.4440
H10	1.0030	2.1190	3.1982	4.4731	4.8498	4.2042	2.8694	2.1187	3.2117		2.5033	4.2018	5.3679	5.9288	4.9896	2.8256
H11	2.1353	1.0786	2.2143	4.6780	5.6511	5.6101	4.5792	3.2562	3.3079	2.5033		2.6874	5.1543	6.6783	6.6161	4.9877
H12	3.2761	2.1769	1.0783	3.0654	4.3989	5.0302	4.6277	3.3339	2.2550	4.2018	2.6874		3.0175	5.1887	6.1109	5.5016
H13	4.4026	4.1922	2.9499	1.0841	2.1455	3.4102	3.9183	3.4100	2.1614	5.3679	5.1543	3.0175		2.4705	4.2917	5.0025
H14	5.1861	5.6045	4.7236	2.1363	1.0838	2.1518	3.3965	3.8345	3.3823	5.9288	6.6783	5.1887	2.4705		2.4629	4.2950
H15	4.6218	5.5897	5.2709	3.3968	2.1544	1.0838	2.1331	3.3599	3.8700	4.9896	6.6161	6.1109	4.2917	2.4629		2.4740
H16	2.8534	4.1513	4.4509	3.9184	3.4151	2.1515	1.0842	2.1678	3.4440	2.8256	4.9877	5.5016	5.0025	4.2950	2.4740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.585	N1	C2	H11	120.447
N1	C8	C7	130.410	N1	C8	C9	107.187
C2	N1	C8	109.333	C2	N1	H10	125.235
C2	C3	C9	106.932	C2	C3	H12	125.935
C3	C2	H11	129.968	C3	C9	C4	134.236
C3	C9	C8	106.963	C4	C5	C6	121.123
C4	C5	H14	119.793	C4	C9	C8	118.801
C5	C4	C9	119.047	C5	C4	H13	120.631
C5	C6	C7	121.239	C5	C6	H15	119.323
C6	C5	H14	119.084	C6	C7	C8	117.387
C6	C7	H16	121.162	C7	C6	H15	119.438
C7	C8	C9	122.402	C8	N1	H10	125.431
C8	C7	H16	121.450	C9	C3	H12	127.134
C9	C4	H13	120.322

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	N	-0.466
2	C	0.074
3	C	-0.172
4	C	-0.082
5	C	-0.121
6	C	-0.124
7	C	-0.061
8	C	0.222
9	C	-0.126
10	H	0.241
11	H	0.118
12	H	0.098
13	H	0.096
14	H	0.102
15	H	0.104
16	H	0.098

	x	y	z	Total
	-0.874	2.014	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	18.033	-1.433	0.000
y	-1.433	14.797	0.000
z	0.000	0.000	5.780

<r²>	280.456
(<r²>)^1/2	16.747

All results from a given calculation for C8H7N (Indole)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)