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	hartrees
Energy at 0K	-359.288662
Energy at 298.15K	-359.296443
HF Energy	-359.288662
Nuclear repulsion energy	396.735371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3857	3390	75.07
2	A'	3573	3140	15.77
3	A'	3541	3112	26.48
4	A'	3524	3098	5.94
5	A'	3515	3090	8.60
6	A'	3506	3081	4.35
7	A'	3496	3073	2.20
8	A'	1802	1584	4.24
9	A'	1759	1546	0.57
10	A'	1692	1487	6.49
11	A'	1653	1453	9.43
12	A'	1605	1411	37.06
13	A'	1565	1375	21.32
14	A'	1476	1298	8.05
15	A'	1434	1261	21.56
16	A'	1400	1230	3.70
17	A'	1345	1182	16.63
18	A'	1293	1137	1.43
19	A'	1252	1100	2.17
20	A'	1217	1069	1.22
21	A'	1161	1020	2.74
22	A'	1158	1018	8.99
23	A'	1107	973	0.07
24	A'	950	835	4.98
25	A'	930	818	0.08
26	A'	812	714	2.38
27	A'	641	564	0.51
28	A'	572	503	0.09
29	A'	416	366	2.17
30	A"	1059	931	0.00
31	A"	1018	895	1.49
32	A"	938	825	1.72
33	A"	918	807	0.11
34	A"	822	722	23.62
35	A"	800	703	20.84
36	A"	779	684	10.62
37	A"	635	558	4.78
38	A"	605	532	2.83
39	A"	448	394	0.03
40	A"	366	322	88.89
41	A"	252	221	1.56
42	A"	217	191	10.48

Atom	x (Å)	y (Å)
N1	-1.125	1.562
C2	-2.288	0.769
C3	-1.934	-0.556
C4	0.450	-1.685
C5	1.809	-1.385
C6	2.268	-0.043
C7	1.377	1.027
C8	0.000	0.721
C9	-0.488	-0.624
H10	-1.105	2.599
H11	-3.273	1.242
H12	-2.621	-1.401
H13	0.107	-2.726
H14	2.543	-2.197
H15	3.345	0.153
H16	1.728	2.063

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4079	2.2676	3.6091	4.1587	3.7537	2.5591	1.4052	2.2770	1.0370	2.1717	3.3199	4.4614	5.2525	4.6873	2.8973
C2	1.4079		1.3713	3.6764	4.6284	4.6277	3.6744	2.2887	2.2757	2.1797	1.0930	2.1954	4.2363	5.6690	5.6669	4.2201
C3	2.2676	1.3713		2.6376	3.8335	4.2332	3.6702	2.3177	1.4475	3.2624	2.2422	1.0894	2.9787	4.7687	5.3268	4.5028
C4	3.6091	3.6764	2.6376		1.3917	2.4499	2.8659	2.4474	1.4162	4.5575	4.7359	3.0841	1.0954	2.1555	3.4297	3.9604
C5	4.1587	4.6284	3.8335	1.3917		1.4185	2.4501	2.7758	2.4197	4.9358	5.7209	4.4301	2.1661	1.0947	2.1742	3.4492
C6	3.7537	4.6277	4.2332	2.4499	1.4185		1.3920	2.3929	2.8166	4.2844	5.6882	5.0744	3.4445	2.1710	1.0951	2.1742
C7	2.5591	3.6744	3.6702	2.8659	2.4501	1.3920		1.4107	2.4907	2.9382	4.6554	4.6780	3.9613	3.4276	2.1532	1.0944
C8	1.4052	2.2887	2.3177	2.4474	2.7758	2.3929	1.4107		1.4304	2.1793	3.3146	3.3727	3.4479	3.8703	3.3929	2.1885
C9	2.2770	2.2757	1.4475	1.4162	2.4197	2.8166	2.4907	1.4304		3.2814	3.3524	2.2705	2.1844	3.4154	3.9113	3.4833
H10	1.0370	2.1797	3.2624	4.5575	4.9358	4.2844	2.9382	2.1793	3.2814		2.5579	4.2783	5.4608	6.0256	5.0780	2.8836
H11	2.1717	1.0930	2.2422	4.7359	5.7209	5.6882	4.6554	3.3146	3.3524	2.5579		2.7228	5.2125	6.7572	6.7075	5.0686
H12	3.3199	2.1954	1.0894	3.0841	4.4301	5.0744	4.6780	3.3727	2.2705	4.2783	2.7228		3.0329	5.2258	6.1658	5.5610
H13	4.4614	4.2363	2.9787	1.0954	2.1661	3.4445	3.9613	3.4479	2.1844	5.4608	5.2125	3.0329		2.4932	4.3326	5.0557
H14	5.2525	5.6690	4.7687	2.1555	1.0947	2.1710	3.4276	3.8703	3.4154	6.0256	6.7572	5.2258	2.4932		2.4825	4.3369
H15	4.6873	5.6669	5.3268	3.4297	2.1742	1.0951	2.1532	3.3929	3.9113	5.0780	6.7075	6.1658	4.3326	2.4825		2.5024
H16	2.8973	4.2201	4.5028	3.9604	3.4492	2.1742	1.0944	2.1885	3.4833	2.8836	5.0686	5.5610	5.0557	4.3369	2.5024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.351	N1	C2	H11	120.008
N1	C8	C7	130.681	N1	C8	C9	106.833
C2	N1	C8	108.895	C2	N1	H10	125.440
C2	C3	C9	107.641	C2	C3	H12	125.924
C3	C2	H11	130.641	C3	C9	C4	134.146
C3	C9	C8	107.280	C4	C5	C6	121.334
C4	C5	H14	119.726	C4	C9	C8	118.574
C5	C4	C9	119.022	C5	C4	H13	120.665
C5	C6	C7	121.329	C5	C6	H15	119.206
C6	C5	H14	118.940	C6	C7	C8	117.256
C6	C7	H16	121.494	C7	C6	H15	119.465
C7	C8	C9	122.485	C8	N1	H10	125.665
C8	C7	H16	121.250	C9	C3	H12	126.436
C9	C4	H13	120.313

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: mPW1PW91/STO-3G

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	-0.275
2	C	-0.007
3	C	-0.122
4	C	-0.088
5	C	-0.094
6	C	-0.087
7	C	-0.104
8	C	0.074
9	C	-0.021
10	H	0.230
11	H	0.093
12	H	0.084
13	H	0.082
14	H	0.078
15	H	0.079
16	H	0.079

	x	y	z	Total
	-0.814	1.965	0.000	2.127
CHELPG
AIM
ESP

	x	y	z
x	12.315	-1.171	0.000
y	-1.171	9.893	0.000
z	0.000	0.000	1.278

<r²>	284.514
(<r²>)^1/2	16.868

All results from a given calculation for C8H7N (Indole)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₈H₇N (Indole)