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	hartrees
Energy at 0K	-59.226544
Energy at 298.15K	-59.234984
HF Energy	-59.226544
Nuclear repulsion energy	196.992337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3566	39.25
2	A'	3246	3163	12.29
3	A'	3220	3138	3.80
4	A'	3176	3095	38.63
5	A'	3161	3080	62.91
6	A'	3148	3067	7.74
7	A'	3138	3058	1.35
8	A'	1645	1603	2.23
9	A'	1605	1564	1.06
10	A'	1533	1494	6.58
11	A'	1508	1470	1.08
12	A'	1473	1435	30.31
13	A'	1432	1395	14.40
14	A'	1380	1344	11.63
15	A'	1364	1329	25.41
16	A'	1288	1255	11.67
17	A'	1270	1238	10.56
18	A'	1221	1190	4.25
19	A'	1181	1151	1.51
20	A'	1142	1113	1.76
21	A'	1107	1079	24.75
22	A'	1081	1054	16.21
23	A'	1019	993	7.26
24	A'	904	881	6.84
25	A'	880	858	0.77
26	A'	759	739	1.89
27	A'	613	597	1.27
28	A'	546	532	0.07
29	A'	398	388	4.42
30	A"	1001	975	1.92
31	A"	964	940	9.76
32	A"	926	902	6.51
33	A"	884	861	0.10
34	A"	803	782	41.41
35	A"	780	760	105.11
36	A"	758	739	18.23
37	A"	619	603	13.76
38	A"	583	568	2.96
39	A"	513	500	89.69
40	A"	441	429	11.94
41	A"	253	246	0.44
42	A"	223	218	8.95

Atom	x (Å)	y (Å)
N1	-1.117	1.577
C2	-2.289	0.800
C3	-1.949	-0.547
C4	0.437	-1.700
C5	1.814	-1.409
C6	2.282	-0.059
C7	1.383	1.025
C8	0.000	0.725
C9	-0.496	-0.627
H10	-1.084	2.586
H11	-3.264	1.269
H12	-2.642	-1.378
H13	0.090	-2.732
H14	2.536	-2.223
H15	3.353	0.135
H16	1.742	2.053

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4065	2.2810	3.6267	4.1837	3.7724	2.5599	1.4047	2.2894	1.0095	2.1691	3.3253	4.4744	5.2708	4.6969	2.8987
C2	1.4065		1.3889	3.6990	4.6599	4.6517	3.6791	2.2906	2.2916	2.1547	1.0818	2.2062	4.2584	5.6940	5.6816	4.2220
C3	2.2810	1.3889		2.6506	3.8607	4.2599	3.6845	2.3277	1.4557	3.2500	2.2419	1.0821	2.9889	4.7885	5.3464	4.5152
C4	3.6267	3.6990	2.6506		1.4072	2.4696	2.8846	2.4641	1.4222	4.5478	4.7450	3.0963	1.0884	2.1632	3.4455	3.9731
C5	4.1837	4.6599	3.8607	1.4072		1.4290	2.4718	2.8005	2.4386	4.9350	5.7408	4.4563	2.1728	1.0882	2.1802	3.4620
C6	3.7724	4.6517	4.2599	2.4696	1.4290		1.4086	2.4132	2.8358	4.2809	5.7033	5.0984	3.4569	2.1787	1.0882	2.1792
C7	2.5599	3.6791	3.6845	2.8846	2.4718	1.4086		1.4150	2.5017	2.9191	4.6533	4.6880	3.9730	3.4465	2.1621	1.0885
C8	1.4047	2.2906	2.3277	2.4641	2.8005	2.4132	1.4150		1.4399	2.1535	3.3092	3.3771	3.4579	3.8885	3.4047	2.1905
C9	2.2894	2.2916	1.4557	1.4222	2.4386	2.8358	2.5017	1.4399		3.2659	3.3552	2.2741	2.1850	3.4265	3.9239	3.4913
H10	1.0095	2.1547	3.2500	4.5478	4.9350	4.2809	2.9191	2.1535	3.2659		2.5469	4.2591	5.4456	6.0189	5.0690	2.8764
H11	2.1691	1.0818	2.2419	4.7450	5.7408	5.7033	4.6533	3.3092	3.3552	2.5469		2.7192	5.2209	6.7702	6.7138	5.0675
H12	3.3253	2.2062	1.0821	3.0963	4.4563	5.0984	4.6880	3.3771	2.2741	4.2591	2.7192		3.0495	5.2470	6.1836	5.5673
H13	4.4744	4.2584	2.9889	1.0884	2.1728	3.4569	3.9730	3.4579	2.1850	5.4456	5.2209	3.0495		2.4985	4.3435	5.0615
H14	5.2708	5.6940	4.7885	2.1632	1.0882	2.1787	3.4465	3.8885	3.4265	6.0189	6.7702	5.2470	2.4985		2.4952	4.3482
H15	4.6969	5.6816	5.3464	3.4455	2.1802	1.0882	2.1621	3.4047	3.9239	5.0690	6.7138	6.1836	4.3435	2.4952		2.5042
H16	2.8987	4.2220	4.5152	3.9731	3.4620	2.1792	1.0885	2.1905	3.4913	2.8764	5.0675	5.5673	5.0615	4.3482	2.5042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.369	N1	C2	H11	120.754
N1	C8	C7	130.423	N1	C8	C9	107.180
C2	N1	C8	109.135	C2	N1	H10	125.405
C2	C3	C9	107.313	C2	C3	H12	126.017
C3	C2	H11	129.877	C3	C9	C4	134.148
C3	C9	C8	107.003	C4	C5	C6	121.085
C4	C5	H14	119.651	C4	C9	C8	118.848
C5	C4	C9	119.058	C5	C4	H13	120.532
C5	C6	C7	121.170	C5	C6	H15	119.403
C6	C5	H14	119.264	C6	C7	C8	117.442
C6	C7	H16	121.017	C7	C6	H15	119.427
C7	C8	C9	122.396	C8	N1	H10	125.459
C8	C7	H16	121.541	C9	C3	H12	126.671
C9	C4	H13	120.411

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/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	-0.160
2	C	-0.236
3	C	-0.114
4	C	-0.231
5	C	-0.199
6	C	-0.123
7	C	-0.241
8	C	-0.140
9	C	0.161
10	H	0.314
11	H	0.172
12	H	0.195
13	H	0.176
14	H	0.134
15	H	0.133
16	H	0.158

	x	y	z	Total
	-0.844	1.977	0.000	2.149
CHELPG
AIM
ESP

	x	y	z
x	19.108	-1.557	0.000
y	-1.557	15.482	0.000
z	0.000	0.000	6.186

<r²>	226.531
(<r²>)^1/2	15.051

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₈H₇N (Indole)