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	hartrees
Energy at 0K	-361.499180
Energy at 298.15K	-361.507870
HF Energy	-361.499180
Nuclear repulsion energy	402.291491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3913	3553	100.77
2	A'	3425	3110	7.08
3	A'	3401	3088	1.33
4	A'	3365	3055	24.35
5	A'	3353	3044	39.55
6	A'	3340	3033	4.79
7	A'	3331	3024	0.62
8	A'	1811	1645	4.73
9	A'	1772	1609	1.23
10	A'	1695	1539	19.43
11	A'	1649	1497	6.61
12	A'	1605	1457	35.88
13	A'	1565	1421	33.14
14	A'	1486	1350	4.49
15	A'	1388	1260	22.29
16	A'	1386	1259	18.54
17	A'	1354	1229	11.73
18	A'	1303	1183	4.53
19	A'	1229	1116	2.63
20	A'	1213	1101	4.49
21	A'	1176	1068	37.57
22	A'	1164	1057	10.02
23	A'	1102	1001	4.57
24	A'	972	883	7.46
25	A'	941	854	0.43
26	A'	822	746	5.91
27	A'	659	598	1.52
28	A'	586	532	0.14
29	A'	430	390	4.94
30	A"	1085	986	0.00
31	A"	1052	955	2.07
32	A"	993	902	0.26
33	A"	949	861	0.27
34	A"	859	780	22.36
35	A"	830	753	85.77
36	A"	807	733	21.29
37	A"	664	603	3.83
38	A"	630	572	0.76
39	A"	471	428	4.98
40	A"	360	327	80.35
41	A"	263	238	0.42
42	A"	228	207	22.18

Atom	x (Å)	y (Å)
N1	-1.080	1.553
C2	-2.232	0.806
C3	-1.931	-0.512
C4	0.419	-1.673
C5	1.769	-1.402
C6	2.239	-0.077
C7	1.368	0.991
C8	0.000	0.708
C9	-0.490	-0.606
H10	-1.039	2.547
H11	-3.196	1.290
H12	-2.638	-1.325
H13	0.063	-2.695
H14	2.482	-2.216
H15	3.305	0.108
H16	1.733	2.010

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3732	2.2334	3.5573	4.1051	3.6974	2.5118	1.3712	2.2388	0.9946	2.1320	3.2723	4.3997	5.1860	4.6174	2.8496
C2	1.3732		1.3524	3.6299	4.5705	4.5576	3.6051	2.2346	2.2434	2.1103	1.0777	2.1692	4.1872	5.6001	5.5816	4.1438
C3	2.2334	1.3524		2.6206	3.8053	4.1922	3.6248	2.2840	1.4439	3.1861	2.2013	1.0772	2.9570	4.7303	5.2724	4.4474
C4	3.5573	3.6299	2.6206		1.3772	2.4211	2.8279	2.4180	1.4011	4.4647	4.6735	3.0761	1.0824	2.1336	3.3916	3.9102
C5	4.1051	4.5705	3.8053	1.3772		1.4066	2.4264	2.7540	2.3950	4.8459	5.6476	4.4074	2.1405	1.0819	2.1540	3.4123
C6	3.6974	4.5576	4.1922	2.4211	1.4066		1.3775	2.3725	2.7797	4.1986	5.6036	5.0337	3.4046	2.1533	1.0821	2.1468
C7	2.5118	3.6051	3.6248	2.8279	2.4264	1.3775		1.3968	2.4500	2.8664	4.5734	4.6267	3.9102	3.3948	2.1291	1.0823
C8	1.3712	2.2346	2.2840	2.4180	2.7540	2.3725	1.3968		1.4032	2.1119	3.2481	3.3303	3.4044	3.8357	3.3594	2.1670
C9	2.2388	2.2434	1.4439	1.4011	2.3950	2.7797	2.4500	1.4032		3.2009	3.3040	2.2647	2.1610	3.3797	3.8616	3.4328
H10	0.9946	2.1103	3.1861	4.4647	4.8459	4.1986	2.8664	2.1119	3.2009		2.4963	4.1886	5.3570	5.9232	4.9824	2.8235
H11	2.1320	1.0777	2.2013	4.6735	5.6476	5.6036	4.5734	3.2481	3.3040	2.4963		2.6732	5.1480	6.6728	6.6075	4.9808
H12	3.2723	2.1692	1.0772	3.0761	4.4074	5.0337	4.6267	3.3303	2.2647	4.1886	2.6732		3.0289	5.1967	6.1130	5.4972
H13	4.3997	4.1872	2.9570	1.0824	2.1405	3.4046	3.9102	3.4044	2.1610	5.3570	5.1480	3.0289		2.4658	4.2856	4.9926
H14	5.1860	5.6001	4.7303	2.1336	1.0819	2.1533	3.3948	3.8357	3.3797	5.9232	6.6728	5.1967	2.4658		2.4651	4.2917
H15	4.6174	5.5816	5.2724	3.3916	2.1540	1.0821	2.1291	3.3594	3.8616	4.9824	6.6075	6.1130	4.2856	2.4651		2.4680
H16	2.8496	4.1438	4.4474	3.9102	3.4123	2.1468	1.0823	2.1670	3.4328	2.8235	4.9808	5.4972	4.9926	4.2917	2.4680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.051	N1	C2	H11	120.415
N1	C8	C7	130.311	N1	C8	C9	107.595
C2	N1	C8	109.028	C2	N1	H10	125.300
C2	C3	C9	106.647	C2	C3	H12	126.088
C3	C2	H11	129.534	C3	C9	C4	134.178
C3	C9	C8	106.679	C4	C5	C6	120.851
C4	C5	H14	119.889	C4	C9	C8	119.144
C5	C4	C9	119.085	C5	C4	H13	120.506
C5	C6	C7	121.274	C5	C6	H15	119.307
C6	C5	H14	119.260	C6	C7	C8	117.552
C6	C7	H16	121.091	C7	C6	H15	119.419
C7	C8	C9	122.093	C8	N1	H10	125.672
C8	C7	H16	121.357	C9	C3	H12	127.265
C9	C4	H13	120.408

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/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	-0.305
2	C	0.143
3	C	-0.069
4	C	0.004
5	C	-0.026
6	C	-0.016
7	C	-0.016
8	C	0.182
9	C	-0.105
10	H	0.109
11	H	0.037
12	H	0.009
13	H	0.010
14	H	0.015
15	H	0.017
16	H	0.012

	x	y	z	Total
	-0.882	1.946	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	16.890	-1.391	0.000
y	-1.391	14.343	0.000
z	0.000	0.000	5.017

<r²>	280.276
(<r²>)^1/2	16.741

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)