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	hartrees
Energy at 0K	-57.666362
Energy at 298.15K	-57.674972
HF Energy	-57.666362
Nuclear repulsion energy	199.923967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3915	3536	78.38
2	A'	3427	3096	12.30
3	A'	3404	3075	3.65
4	A'	3368	3043	35.98
5	A'	3356	3032	55.88
6	A'	3344	3021	6.41
7	A'	3335	3013	1.89
8	A'	1782	1610	5.51
9	A'	1747	1579	0.98
10	A'	1669	1508	18.97
11	A'	1634	1476	4.52
12	A'	1597	1442	35.64
13	A'	1550	1400	39.27
14	A'	1486	1342	3.45
15	A'	1377	1244	6.82
16	A'	1357	1226	31.95
17	A'	1349	1219	13.11
18	A'	1296	1171	5.55
19	A'	1224	1106	1.09
20	A'	1202	1086	7.83
21	A'	1176	1062	33.46
22	A'	1162	1050	20.50
23	A'	1087	982	4.78
24	A'	963	870	8.44
25	A'	933	843	0.56
26	A'	809	731	5.29
27	A'	651	588	1.68
28	A'	578	522	0.18
29	A'	423	382	5.14
30	A"	1102	995	0.09
31	A"	1065	962	4.43
32	A"	1006	909	1.23
33	A"	960	867	0.88
34	A"	867	783	50.87
35	A"	836	755	113.21
36	A"	812	734	22.83
37	A"	661	597	6.72
38	A"	626	566	1.57
39	A"	471	426	6.96
40	A"	342	309	78.61
41	A"	260	235	0.49
42	A"	225	203	30.97

Atom	x (Å)	y (Å)
N1	-1.087	1.558
C2	-2.243	0.805
C3	-1.937	-0.516
C4	0.422	-1.679
C5	1.777	-1.406
C6	2.248	-0.073
C7	1.372	0.997
C8	0.000	0.709
C9	-0.491	-0.609
H10	-1.047	2.551
H11	-3.203	1.285
H12	-2.639	-1.328
H13	0.070	-2.698
H14	2.488	-2.215
H15	3.309	0.112
H16	1.735	2.012

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3799	2.2419	3.5717	4.1216	3.7123	2.5224	1.3789	2.2478	0.9940	2.1339	3.2768	4.4103	5.1978	4.6280	2.8577
C2	1.3799		1.3566	3.6438	4.5885	4.5763	3.6207	2.2453	2.2523	2.1166	1.0730	2.1695	4.1980	5.6131	5.5958	4.1569
C3	2.2419	1.3566		2.6302	3.8193	4.2083	3.6390	2.2922	1.4494	3.1941	2.2017	1.0728	2.9644	4.7397	5.2838	4.4580
C4	3.5717	3.6438	2.6302		1.3824	2.4316	2.8399	2.4256	1.4064	4.4783	4.6828	3.0809	1.0776	2.1340	3.3974	3.9177
C5	4.1216	4.5885	3.8193	1.3824		1.4134	2.4368	2.7628	2.4037	4.8616	5.6608	4.4166	2.1408	1.0771	2.1563	3.4183
C6	3.7123	4.5763	4.2083	2.4316	1.4134		1.3827	2.3803	2.7905	4.2123	5.6177	5.0451	3.4104	2.1557	1.0773	2.1476
C7	2.5224	3.6207	3.6390	2.8399	2.4368	1.3827		1.4022	2.4599	2.8755	4.5846	4.6361	3.9175	3.4006	2.1298	1.0778
C8	1.3789	2.2453	2.2922	2.4256	2.7628	2.3803	1.4022		1.4069	2.1186	3.2544	3.3336	3.4078	3.8397	3.3629	2.1693
C9	2.2478	2.2523	1.4494	1.4064	2.4037	2.7905	2.4599	1.4069		3.2091	3.3084	2.2651	2.1625	3.3838	3.8677	3.4385
H10	0.9940	2.1166	3.1941	4.4783	4.8616	4.2123	2.8755	2.1186	3.2091		2.5007	4.1931	5.3666	5.9342	4.9929	2.8332
H11	2.1339	1.0730	2.2017	4.6828	5.6608	5.6177	4.5846	3.2544	3.3084	2.5007		2.6730	5.1552	6.6812	6.6174	4.9910
H12	3.2768	2.1695	1.0728	3.0809	4.4166	5.0451	4.6361	3.3336	2.2651	4.1931	2.6730		3.0355	5.2026	6.1197	5.5028
H13	4.4103	4.1980	2.9644	1.0776	2.1408	3.4104	3.9175	3.4078	2.1625	5.3666	5.1552	3.0355		2.4651	4.2876	4.9953
H14	5.1978	5.6131	4.7397	2.1340	1.0771	2.1557	3.4006	3.8397	3.3838	5.9342	6.6812	5.2026	2.4651		2.4678	4.2942
H15	4.6280	5.5958	5.2838	3.3974	2.1563	1.0773	2.1298	3.3629	3.8677	4.9929	6.6174	6.1197	4.2876	2.4678		2.4683
H16	2.8577	4.1569	4.4580	3.9177	3.4183	2.1476	1.0778	2.1693	3.4385	2.8332	4.9910	5.5028	4.9953	4.2942	2.4683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.014	N1	C2	H11	120.391
N1	C8	C7	130.173	N1	C8	C9	107.581
C2	N1	C8	108.949	C2	N1	H10	125.364
C2	C3	C9	106.725	C2	C3	H12	126.107
C3	C2	H11	129.595	C3	C9	C4	134.145
C3	C9	C8	106.731	C4	C5	C6	120.855
C4	C5	H14	119.861	C4	C9	C8	119.125
C5	C4	C9	119.064	C5	C4	H13	120.465
C5	C6	C7	121.261	C5	C6	H15	119.320
C6	C5	H14	119.284	C6	C7	C8	117.449
C6	C7	H16	121.076	C7	C6	H15	119.419
C7	C8	C9	122.246	C8	N1	H10	125.687
C8	C7	H16	121.475	C9	C3	H12	127.168
C9	C4	H13	120.471

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/CEP-121G*

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	-0.237
2	C	-0.265
3	C	-0.247
4	C	-0.359
5	C	-0.274
6	C	-0.229
7	C	-0.469
8	C	-0.059
9	C	0.294
10	H	0.400
11	H	0.233
12	H	0.267
13	H	0.256
14	H	0.224
15	H	0.226
16	H	0.238

	x	y	z	Total
	-0.840	1.960	0.000	2.132
CHELPG
AIM
ESP

	x	y	z
x	17.286	-1.439	0.000
y	-1.439	14.653	0.000
z	0.000	0.000	6.531

<r²>	220.903
(<r²>)^1/2	14.863

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)