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	hartrees
Energy at 0K	-363.445730
Energy at 298.15K	-363.453731
HF Energy	-363.445730
Nuclear repulsion energy	398.810332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3560	57.69
2	A'	3194	3165	3.57
3	A'	3175	3146	1.30
4	A'	3126	3097	19.49
5	A'	3114	3086	32.95
6	A'	3103	3075	3.54
7	A'	3097	3069	2.26
8	A'	1621	1607	2.21
9	A'	1577	1563	1.81
10	A'	1509	1495	4.68
11	A'	1484	1470	3.00
12	A'	1445	1432	18.35
13	A'	1418	1405	6.04
14	A'	1357	1345	36.64
15	A'	1337	1325	5.64
16	A'	1273	1261	8.59
17	A'	1230	1219	9.10
18	A'	1191	1180	2.71
19	A'	1140	1129	0.93
20	A'	1111	1101	0.39
21	A'	1083	1073	22.69
22	A'	1055	1045	5.83
23	A'	1010	1001	6.53
24	A'	885	877	6.33
25	A'	861	853	0.39
26	A'	757	750	1.98
27	A'	599	593	1.21
28	A'	537	532	0.04
29	A'	393	389	3.94
30	A"	931	923	0.00
31	A"	889	881	1.37
32	A"	819	812	3.20
33	A"	813	805	1.09
34	A"	750	744	7.17
35	A"	719	713	84.47
36	A"	695	688	37.87
37	A"	599	593	6.80
38	A"	567	561	0.67
39	A"	413	409	1.86
40	A"	393	389	70.01
41	A"	236	234	0.08
42	A"	206	204	10.77

Atom	x (Å)	y (Å)
N1	-1.098	1.559
C2	-2.258	0.802
C3	-1.931	-0.536
C4	0.428	-1.686
C5	1.790	-1.398
C6	2.257	-0.064
C7	1.371	1.012
C8	0.000	0.719
C9	-0.497	-0.622
H10	-1.062	2.571
H11	-3.231	1.286
H12	-2.636	-1.363
H13	0.077	-2.721
H14	2.515	-2.215
H15	3.333	0.127
H16	1.734	2.043

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3853	2.2546	3.5849	4.1332	3.7271	2.5287	1.3819	2.2615	1.0131	2.1503	3.3021	4.4377	5.2247	4.6562	2.8730
C2	1.3853		1.3773	3.6606	4.6074	4.5978	3.6351	2.2597	2.2641	2.1359	1.0868	2.1978	4.2262	5.6469	5.6315	4.1806
C3	2.2546	1.3773		2.6241	3.8201	4.2153	3.6472	2.3037	1.4364	3.2268	2.2384	1.0867	2.9675	4.7531	5.3059	4.4818
C4	3.5849	3.6606	2.6241		1.3926	2.4447	2.8575	2.4426	1.4098	4.5096	4.7135	3.0809	1.0929	2.1538	3.4244	3.9505
C5	4.1332	4.6074	3.8201	1.3926		1.4133	2.4461	2.7728	2.4159	4.8875	5.6937	4.4267	2.1643	1.0925	2.1694	3.4413
C6	3.7271	4.5978	4.2153	2.4447	1.4133		1.3941	2.3895	2.8107	4.2380	5.6520	5.0632	3.4366	2.1665	1.0923	2.1710
C7	2.5287	3.6351	3.6472	2.8575	2.4461	1.3941		1.4017	2.4819	2.8894	4.6101	4.6582	3.9504	3.4240	2.1520	1.0930
C8	1.3819	2.2597	2.3037	2.4426	2.7728	2.3895	1.4017		1.4305	2.1344	3.2803	3.3597	3.4410	3.8651	3.3850	2.1813
C9	2.2615	2.2641	1.4364	1.4098	2.4159	2.8107	2.4819	1.4305		3.2423	3.3335	2.2637	2.1762	3.4082	3.9029	3.4755
H10	1.0131	2.1359	3.2268	4.5096	4.8875	4.2380	2.8894	2.1344	3.2423		2.5212	4.2378	5.4129	5.9752	5.0282	2.8451
H11	2.1503	1.0868	2.2384	4.7135	5.6937	5.6520	4.6101	3.2803	3.3335	2.5212		2.7155	5.1961	6.7291	6.6653	5.0222
H12	3.3021	2.1978	1.0867	3.0809	4.4267	5.0632	4.6582	3.3597	2.2637	4.2378	2.7155		3.0340	5.2216	6.1524	5.5408
H13	4.4377	4.2262	2.9675	1.0929	2.1643	3.4366	3.9504	3.4410	2.1762	5.4129	5.1961	3.0340		2.4900	4.3256	5.0434
H14	5.2247	5.6469	4.7531	2.1538	1.0925	2.1665	3.4240	3.8651	3.4082	5.9752	6.7291	5.2216	2.4900		2.4812	4.3291
H15	4.6562	5.6315	5.3059	3.4244	2.1694	1.0923	2.1520	3.3850	3.9029	5.0282	6.6653	6.1524	4.3256	2.4812		2.4950
H16	2.8730	4.1806	4.4818	3.9505	3.4413	2.1710	1.0930	2.1813	3.4755	2.8451	5.0222	5.5408	5.0434	4.3291	2.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.396	N1	C2	H11	120.403
N1	C8	C7	130.568	N1	C8	C9	107.040
C2	N1	C8	109.489	C2	N1	H10	125.172
C2	C3	C9	107.136	C2	C3	H12	125.835
C3	C2	H11	130.201	C3	C9	C4	134.427
C3	C9	C8	106.939	C4	C5	C6	121.212
C4	C5	H14	119.669	C4	C9	C8	118.633
C5	C4	C9	119.103	C5	C4	H13	120.616
C5	C6	C7	121.216	C5	C6	H15	119.398
C6	C5	H14	119.119	C6	C7	C8	117.443
C6	C7	H16	121.117	C7	C6	H15	119.386
C7	C8	C9	122.392	C8	N1	H10	125.339
C8	C7	H16	121.439	C9	C3	H12	127.029
C9	C4	H13	120.281

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: PBEPBE/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	-0.437
2	C	0.070
3	C	-0.151
4	C	-0.074
5	C	-0.108
6	C	-0.116
7	C	-0.040
8	C	0.221
9	C	-0.116
10	H	0.222
11	H	0.105
12	H	0.082
13	H	0.080
14	H	0.089
15	H	0.090
16	H	0.083

	x	y	z	Total
	-0.946	2.064	0.000	2.271
CHELPG
AIM
ESP

	x	y	z
x	19.303	-1.563	0.000
y	-1.563	15.379	0.000
z	0.000	0.000	5.869

<r²>	284.126
(<r²>)^1/2	16.856

All results from a given calculation for C8H7N (Indole)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)