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	hartrees
Energy at 0K	-361.682808
Energy at 298.15K	-361.691334
HF Energy	-361.682808
Nuclear repulsion energy	399.506205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3636	3495	76.23
2	A'	3305	3177	2.78
3	A'	3283	3155	0.51
4	A'	3227	3102	14.35
5	A'	3215	3090	22.79
6	A'	3204	3080	2.56
7	A'	3197	3073	0.24
8	A'	1661	1596	3.49
9	A'	1616	1554	3.66
10	A'	1555	1494	1.60
11	A'	1540	1481	2.53
12	A'	1493	1435	24.85
13	A'	1449	1393	19.30
14	A'	1403	1348	4.21
15	A'	1372	1319	21.63
16	A'	1311	1260	19.11
17	A'	1303	1253	9.52
18	A'	1242	1194	3.13
19	A'	1218	1171	2.73
20	A'	1167	1122	1.24
21	A'	1125	1081	15.60
22	A'	1096	1053	15.74
23	A'	1045	1005	4.95
24	A'	929	893	7.09
25	A'	906	871	0.26
26	A'	782	751	1.52
27	A'	635	610	1.14
28	A'	565	543	0.05
29	A'	408	393	4.65
30	A"	1014	975	0.14
31	A"	972	934	6.24
32	A"	902	867	3.38
33	A"	891	856	0.04
34	A"	812	781	0.14
35	A"	775	745	161.72
36	A"	747	718	14.45
37	A"	629	605	1.26
38	A"	605	582	6.45
39	A"	569	547	113.12
40	A"	443	426	14.66
41	A"	256	246	0.37
42	A"	222	214	10.54

Atom	x (Å)	y (Å)
N1	-1.103	1.559
C2	-2.264	0.787
C3	-1.926	-0.542
C4	0.432	-1.678
C5	1.790	-1.392
C6	2.254	-0.061
C7	1.368	1.009
C8	0.000	0.725
C9	-0.487	-0.617
H10	-1.076	2.569
H11	-3.237	1.252
H12	-2.611	-1.374
H13	0.081	-2.705
H14	2.511	-2.203
H15	3.321	0.131
H16	1.731	2.031

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3940	2.2563	3.5828	4.1333	3.7274	2.5319	1.3830	2.2619	1.0103	2.1558	3.2979	4.4256	5.2172	4.6496	2.8735
C2	1.3940		1.3717	3.6535	4.6034	4.5968	3.6391	2.2651	2.2657	2.1417	1.0780	2.1890	4.2071	5.6346	5.6241	4.1845
C3	2.2563	1.3717		2.6172	3.8122	4.2070	3.6407	2.3053	1.4413	3.2250	2.2218	1.0779	2.9510	4.7379	5.2902	4.4715
C4	3.5828	3.6535	2.6172		1.3881	2.4359	2.8455	2.4417	1.4032	4.5068	4.6953	3.0583	1.0851	2.1447	3.4089	3.9303
C5	4.1333	4.6034	3.8122	1.3881		1.4097	2.4382	2.7729	2.4052	4.8894	5.6803	4.4015	2.1548	1.0849	2.1596	3.4242
C6	3.7274	4.5968	4.2070	2.4359	1.4097		1.3889	2.3868	2.7959	4.2428	5.6455	5.0389	3.4218	2.1574	1.0849	2.1566
C7	2.5319	3.6391	3.6407	2.8455	2.4382	1.3889		1.3972	2.4665	2.8992	4.6116	4.6382	3.9305	3.4094	2.1417	1.0849
C8	1.3830	2.2651	2.3053	2.4417	2.7729	2.3868	1.3972		1.4277	2.1347	3.2797	3.3503	3.4311	3.8576	3.3742	2.1686
C9	2.2619	2.2657	1.4413	1.4032	2.4052	2.7959	2.4665	1.4277		3.2402	3.3255	2.2555	2.1637	3.3914	3.8806	3.4542
H10	1.0103	2.1417	3.2250	4.5068	4.8894	4.2428	2.8992	2.1347	3.2402		2.5313	4.2314	5.3995	5.9698	5.0279	2.8578
H11	2.1558	1.0780	2.2218	4.6953	5.6803	5.6455	4.6116	3.2797	3.3255	2.5313		2.6992	5.1642	6.7067	6.6537	5.0290
H12	3.2979	2.1890	1.0779	3.0583	4.4015	5.0389	4.6382	3.3503	2.2555	4.2314	2.6992		3.0037	5.1892	6.1204	5.5182
H13	4.4256	4.2071	2.9510	1.0851	2.1548	3.4218	3.9305	3.4311	2.1637	5.3995	5.1642	3.0037		2.4812	4.3056	5.0154
H14	5.2172	5.6346	4.7379	2.1447	1.0849	2.1574	3.4094	3.8576	3.3914	5.9698	6.7067	5.1892	2.4812		2.4703	4.3056
H15	4.6496	5.6241	5.2902	3.4089	2.1596	1.0849	2.1417	3.3742	3.8806	5.0279	6.6537	6.1204	4.3056	2.4703		2.4782
H16	2.8735	4.1845	4.4715	3.9303	3.4242	2.1566	1.0849	2.1686	3.4542	2.8578	5.0290	5.5182	5.0154	4.3056	2.4782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.329	N1	C2	H11	120.875
N1	C8	C7	131.195	N1	C8	C9	107.162
C2	N1	C8	109.304	C2	N1	H10	125.181
C2	C3	C9	107.274	C2	C3	H12	126.238
C3	C2	H11	129.796	C3	C9	C4	133.870
C3	C9	C8	106.931	C4	C5	C6	121.065
C4	C5	H14	119.775	C4	C9	C8	119.199
C5	C4	C9	119.002	C5	C4	H13	120.721
C5	C6	C7	121.201	C5	C6	H15	119.364
C6	C5	H14	119.161	C6	C7	C8	117.891
C6	C7	H16	120.838	C7	C6	H15	119.435
C7	C8	C9	121.643	C8	N1	H10	125.515
C8	C7	H16	121.270	C9	C3	H12	126.488
C9	C4	H13	120.278

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3PW91/3-21G

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	-0.829
2	C	0.048
3	C	-0.258
4	C	-0.249
5	C	-0.220
6	C	-0.223
7	C	-0.219
8	C	0.381
9	C	-0.041
10	H	0.339
11	H	0.235
12	H	0.206
13	H	0.209
14	H	0.207
15	H	0.210
16	H	0.204

	x	y	z	Total
	-0.925	2.042	0.000	2.242
CHELPG
AIM
ESP

	x	y	z
x	16.851	-1.388	0.000
y	-1.388	13.583	0.000
z	0.000	0.000	3.156

<r²>	282.776
(<r²>)^1/2	16.816

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₈H₇N (Indole)