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	hartrees
Energy at 0K	-361.589789
Energy at 298.15K	-361.598522
HF Energy	-361.589789
Nuclear repulsion energy	404.012987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3566	91.02
2	A'	3403	3097	7.44
3	A'	3381	3077	1.43
4	A'	3343	3042	24.41
5	A'	3331	3031	39.66
6	A'	3318	3020	4.64
7	A'	3309	3011	0.67
8	A'	1797	1636	5.10
9	A'	1761	1603	1.18
10	A'	1685	1533	15.83
11	A'	1647	1499	4.02
12	A'	1608	1463	33.78
13	A'	1560	1420	35.11
14	A'	1498	1364	3.98
15	A'	1389	1264	4.49
16	A'	1368	1245	37.76
17	A'	1360	1238	10.56
18	A'	1307	1189	4.50
19	A'	1233	1122	1.37
20	A'	1213	1104	6.94
21	A'	1182	1076	22.31
22	A'	1167	1062	25.72
23	A'	1099	1000	4.10
24	A'	974	886	8.32
25	A'	944	859	0.48
26	A'	820	746	5.76
27	A'	660	601	1.49
28	A'	586	533	0.18
29	A'	430	391	4.86
30	A"	1093	995	0.01
31	A"	1061	966	2.59
32	A"	1005	915	0.30
33	A"	956	870	0.57
34	A"	862	785	38.28
35	A"	835	760	91.50
36	A"	811	738	21.01
37	A"	666	606	4.58
38	A"	632	575	0.71
39	A"	473	430	6.31
40	A"	369	336	74.62
41	A"	265	241	0.14
42	A"	229	209	19.98

Atom	x (Å)	y (Å)
N1	-1.078	1.547
C2	-2.226	0.799
C3	-1.923	-0.512
C4	0.420	-1.666
C5	1.764	-1.394
C6	2.230	-0.073
C7	1.362	0.988
C8	0.000	0.705
C9	-0.486	-0.605
H10	-1.040	2.534
H11	-3.183	1.275
H12	-2.623	-1.319
H13	0.069	-2.681
H14	2.472	-2.200
H15	3.288	0.110
H16	1.723	2.000

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3692	2.2249	3.5446	4.0898	3.6836	2.5032	1.3678	2.2312	0.9879	2.1216	3.2552	4.3804	5.1619	4.5962	2.8377
C2	1.3692		1.3455	3.6157	4.5524	4.5400	3.5923	2.2275	2.2352	2.1010	1.0687	2.1550	4.1684	5.5735	5.5560	4.1269
C3	2.2249	1.3455		2.6112	3.7905	4.1758	3.6109	2.2756	1.4396	3.1709	2.1863	1.0683	2.9449	4.7080	5.2472	4.4269
C4	3.5446	3.6157	2.6112		1.3710	2.4112	2.8165	2.4080	1.3953	4.4461	4.6502	3.0619	1.0737	2.1209	3.3732	3.8902
C5	4.0898	4.5524	3.7905	1.3710		1.4012	2.4165	2.7420	2.3843	4.8261	5.6204	4.3868	2.1274	1.0731	2.1415	3.3942
C6	3.6836	4.5400	4.1758	2.4112	1.4012		1.3713	2.3619	2.7675	4.1820	5.5778	5.0099	3.3865	2.1409	1.0734	2.1338
C7	2.5032	3.5923	3.6109	2.8165	2.4165	1.3713		1.3909	2.4397	2.8561	4.5533	4.6042	3.8902	3.3765	2.1166	1.0737
C8	1.3678	2.2275	2.2756	2.4080	2.7420	2.3619	1.3909		1.3971	2.1037	3.2331	3.3129	3.3868	3.8149	3.3410	2.1549
C9	2.2312	2.2352	1.4396	1.3953	2.3843	2.7675	2.4397	1.3971		3.1869	3.2869	2.2528	2.1492	3.3611	3.8407	3.4148
H10	0.9879	2.1010	3.1709	4.4461	4.8261	4.1820	2.8561	2.1037	3.1869		2.4848	4.1651	5.3313	5.8947	4.9601	2.8142
H11	2.1216	1.0687	2.1863	4.6502	5.6204	5.5778	4.5533	3.2331	3.2869	2.4848		2.6537	5.1207	6.6372	6.5741	4.9586
H12	3.2552	2.1550	1.0683	3.0619	4.3868	5.0099	4.6042	3.3129	2.2528	4.1651	2.6537		3.0166	5.1703	6.0804	5.4677
H13	4.3804	4.1684	2.9449	1.0737	2.1274	3.3865	3.8902	3.3868	2.1492	5.3313	5.1207	3.0166		2.4504	4.2599	4.9639
H14	5.1619	5.5735	4.7080	2.1209	1.0731	2.1409	3.3765	3.8149	3.3611	5.8947	6.6372	5.1703	2.4504		2.4501	4.2662
H15	4.5962	5.5560	5.2472	3.3732	2.1415	1.0734	2.1166	3.3410	3.8407	4.9601	6.5741	6.0804	4.2599	2.4501		2.4532
H16	2.8377	4.1269	4.4269	3.8902	3.3942	2.1338	1.0737	2.1549	3.4148	2.8142	4.9586	5.4677	4.9639	4.2662	2.4532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.082	N1	C2	H11	120.475
N1	C8	C7	130.294	N1	C8	C9	107.600
C2	N1	C8	108.952	C2	N1	H10	125.309
C2	C3	C9	106.699	C2	C3	H12	126.069
C3	C2	H11	129.443	C3	C9	C4	134.170
C3	C9	C8	106.668	C4	C5	C6	120.861
C4	C5	H14	119.899	C4	C9	C8	119.163
C5	C4	C9	119.058	C5	C4	H13	120.469
C5	C6	C7	121.282	C5	C6	H15	119.268
C6	C5	H14	119.240	C6	C7	C8	117.531
C6	C7	H16	121.070	C7	C6	H15	119.450
C7	C8	C9	122.106	C8	N1	H10	125.739
C8	C7	H16	121.399	C9	C3	H12	127.233
C9	C4	H13	120.473

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/cc-pVTZ

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	-0.116
2	C	-0.112
3	C	-0.308
4	C	-0.129
5	C	-0.191
6	C	-0.137
7	C	-0.269
8	C	0.056
9	C	0.117
10	H	0.179
11	H	0.172
12	H	0.162
13	H	0.145
14	H	0.145
15	H	0.150
16	H	0.135

	x	y	z	Total
	-0.860	1.898	0.000	2.084
CHELPG
AIM
ESP

	x	y	z
x	17.508	-1.426	0.000
y	-1.426	14.789	0.000
z	0.000	0.000	6.873

<r²>	278.267
(<r²>)^1/2	16.681

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)