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	hartrees
Energy at 0K	-361.734172
Energy at 298.15K	-361.742734
HF Energy	-361.734172
Nuclear repulsion energy	400.131782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3474	81.21
2	A'	3325	3157	2.37
3	A'	3302	3136	0.49
4	A'	3247	3083	13.26
5	A'	3235	3072	20.85
6	A'	3224	3061	2.26
7	A'	3216	3054	0.21
8	A'	1675	1591	3.56
9	A'	1630	1548	3.64
10	A'	1567	1488	1.90
11	A'	1551	1473	2.79
12	A'	1504	1428	26.29
13	A'	1459	1386	20.23
14	A'	1412	1340	4.32
15	A'	1381	1312	22.68
16	A'	1321	1255	17.88
17	A'	1312	1245	10.23
18	A'	1251	1188	3.28
19	A'	1225	1163	2.61
20	A'	1175	1115	1.22
21	A'	1132	1075	16.60
22	A'	1104	1048	15.65
23	A'	1052	999	4.93
24	A'	935	888	7.09
25	A'	912	866	0.28
26	A'	787	748	1.63
27	A'	639	607	1.16
28	A'	568	540	0.06
29	A'	410	390	4.69
30	A"	1026	974	0.16
31	A"	983	933	6.48
32	A"	915	868	3.24
33	A"	901	855	0.05
34	A"	820	779	0.14
35	A"	783	743	168.34
36	A"	755	717	11.80
37	A"	634	602	0.78
38	A"	610	579	9.14
39	A"	577	548	112.93
40	A"	446	424	15.08
41	A"	258	245	0.36
42	A"	224	213	10.79

Atom	x (Å)	y (Å)
N1	-1.101	1.557
C2	-2.260	0.787
C3	-1.924	-0.540
C4	0.431	-1.676
C5	1.787	-1.391
C6	2.250	-0.062
C7	1.366	1.007
C8	0.000	0.724
C9	-0.486	-0.616
H10	-1.073	2.565
H11	-3.231	1.251
H12	-2.608	-1.371
H13	0.080	-2.701
H14	2.507	-2.201
H15	3.316	0.129
H16	1.729	2.028

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3916	2.2526	3.5770	4.1268	3.7213	2.5278	1.3806	2.2579	1.0087	2.1523	3.2928	4.4184	5.2090	4.6422	2.8687
C2	1.3916		1.3694	3.6478	4.5962	4.5895	3.6332	2.2612	2.2621	2.1382	1.0764	2.1858	4.2003	5.6259	5.6152	4.1775
C3	2.2526	1.3694		2.6137	3.8069	4.2010	3.6355	2.3017	1.4398	3.2198	2.2181	1.0764	2.9466	4.7312	5.2825	4.4648
C4	3.5770	3.6478	2.6137		1.3859	2.4322	2.8412	2.4378	1.4012	4.4994	4.6881	3.0540	1.0835	2.1414	3.4038	3.9244
C5	4.1268	4.5962	3.8069	1.3859		1.4078	2.4346	2.7687	2.4014	4.8815	5.6716	4.3952	2.1517	1.0832	2.1565	3.4193
C6	3.7213	4.5895	4.2010	2.4322	1.4078		1.3866	2.3832	2.7913	4.2355	5.6365	5.0315	3.4169	2.1544	1.0833	2.1534
C7	2.5278	3.6332	3.6355	2.8412	2.4346	1.3866		1.3953	2.4623	2.8942	4.6042	4.6314	3.9246	3.4043	2.1384	1.0832
C8	1.3806	2.2612	2.3017	2.4378	2.7687	2.3832	1.3953		1.4248	2.1310	3.2742	3.3451	3.4256	3.8517	3.3692	2.1654
C9	2.2579	2.2621	1.4398	1.4012	2.4014	2.7913	2.4623	1.4248		3.2345	3.3203	2.2527	2.1605	3.3863	3.8744	3.4485
H10	1.0087	2.1382	3.2198	4.4994	4.8815	4.2355	2.8942	2.1310	3.2345		2.5271	4.2249	5.3907	5.9602	5.0195	2.8525
H11	2.1523	1.0764	2.2181	4.6881	5.6716	5.6365	4.6042	3.2742	3.3203	2.5271		2.6952	5.1561	6.6965	6.6432	5.0206
H12	3.2928	2.1858	1.0764	3.0540	4.3952	5.0315	4.6314	3.3451	2.2527	4.2249	2.6952		2.9992	5.1818	6.1115	5.5099
H13	4.4184	4.2003	2.9466	1.0835	2.1517	3.4169	3.9246	3.4256	2.1605	5.3907	5.1561	2.9992		2.4778	4.2994	5.0078
H14	5.2090	5.6259	4.7312	2.1414	1.0832	2.1544	3.4043	3.8517	3.3863	5.9602	6.6965	5.1818	2.4778		2.4667	4.2993
H15	4.6422	5.6152	5.2825	3.4038	2.1565	1.0833	2.1384	3.3692	3.8744	5.0195	6.6432	6.1115	4.2994	2.4667		2.4746
H16	2.8687	4.1775	4.4648	3.9244	3.4193	2.1534	1.0832	2.1654	3.4485	2.8525	5.0206	5.5099	5.0078	4.2993	2.4746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.346	N1	C2	H11	120.873
N1	C8	C7	131.178	N1	C8	C9	107.180
C2	N1	C8	109.307	C2	N1	H10	125.188
C2	C3	C9	107.240	C2	C3	H12	126.272
C3	C2	H11	129.781	C3	C9	C4	133.848
C3	C9	C8	106.927	C4	C5	C6	121.056
C4	C5	H14	119.783	C4	C9	C8	119.225
C5	C4	C9	118.989	C5	C4	H13	120.738
C5	C6	C7	121.206	C5	C6	H15	119.358
C6	C5	H14	119.161	C6	C7	C8	117.883
C6	C7	H16	120.858	C7	C6	H15	119.436
C7	C8	C9	121.642	C8	N1	H10	125.505
C8	C7	H16	121.259	C9	C3	H12	126.489
C9	C4	H13	120.274

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: mPW1PW91/3-21G*

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	-0.845
2	C	0.050
3	C	-0.262
4	C	-0.249
5	C	-0.226
6	C	-0.228
7	C	-0.221
8	C	0.385
9	C	-0.052
10	H	0.342
11	H	0.240
12	H	0.212
13	H	0.215
14	H	0.213
15	H	0.216
16	H	0.211

	x	y	z	Total
	-0.917	2.029	0.000	2.227
CHELPG
AIM
ESP

	x	y	z
x	16.674	-1.374	0.000
y	-1.374	13.491	0.000
z	0.000	0.000	3.145

<r²>	281.990
(<r²>)^1/2	16.793

All results from a given calculation for C8H7N (Indole)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)