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	hartrees
Energy at 0K	-361.532883
Energy at 298.15K	-361.541548
HF Energy	-361.532883
Nuclear repulsion energy	403.249315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3946	3569	73.49
2	A'	3423	3096	13.81
3	A'	3398	3074	3.96
4	A'	3362	3040	36.56
5	A'	3349	3029	57.16
6	A'	3336	3017	7.34
7	A'	3327	3009	1.44
8	A'	1807	1634	5.81
9	A'	1770	1601	1.72
10	A'	1693	1532	17.66
11	A'	1656	1497	4.96
12	A'	1614	1460	35.93
13	A'	1572	1422	38.40
14	A'	1502	1358	3.73
15	A'	1393	1260	3.74
16	A'	1375	1244	34.64
17	A'	1366	1236	10.76
18	A'	1309	1184	5.20
19	A'	1237	1119	1.78
20	A'	1216	1100	6.73
21	A'	1187	1073	27.50
22	A'	1172	1060	23.89
23	A'	1102	996	4.30
24	A'	976	883	8.28
25	A'	945	854	0.49
26	A'	821	743	5.61
27	A'	661	598	1.59
28	A'	587	530	0.17
29	A'	429	388	4.99
30	A"	1082	979	0.00
31	A"	1048	948	2.23
32	A"	990	895	0.47
33	A"	951	860	0.31
34	A"	858	776	25.33
35	A"	831	752	109.26
36	A"	804	727	28.48
37	A"	665	601	4.30
38	A"	630	570	0.68
39	A"	470	425	6.91
40	A"	357	323	96.65
41	A"	263	238	0.63
42	A"	227	205	26.84

Atom	x (Å)	y (Å)
N1	-1.080	1.550
C2	-2.230	0.801
C3	-1.926	-0.512
C4	0.420	-1.669
C5	1.767	-1.398
C6	2.234	-0.074
C7	1.365	0.989
C8	0.000	0.707
C9	-0.488	-0.605
H10	-1.042	2.538
H11	-3.187	1.280
H12	-2.626	-1.322
H13	0.068	-2.685
H14	2.476	-2.206
H15	3.294	0.109
H16	1.727	2.003

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3722	2.2291	3.5513	4.0983	3.6914	2.5085	1.3705	2.2354	0.9887	2.1241	3.2619	4.3884	5.1726	4.6057	2.8436
C2	1.3722		1.3478	3.6223	4.5615	4.5494	3.5996	2.2320	2.2390	2.1046	1.0706	2.1597	4.1756	5.5846	5.5673	4.1354
C3	2.2291	1.3478		2.6156	3.7975	4.1835	3.6173	2.2796	1.4416	3.1759	2.1917	1.0707	2.9495	4.7168	5.2571	4.4350
C4	3.5513	3.6223	2.6156		1.3737	2.4154	2.8210	2.4124	1.3980	4.4535	4.6593	3.0661	1.0758	2.1251	3.3796	3.8969
C5	4.0983	4.5615	3.7975	1.3737		1.4037	2.4209	2.7479	2.3895	4.8352	5.6315	4.3938	2.1314	1.0753	2.1457	3.4006
C6	3.6914	4.5494	4.1835	2.4154	1.4037		1.3740	2.3671	2.7732	4.1903	5.5883	5.0185	3.3927	2.1452	1.0755	2.1380
C7	2.5085	3.5996	3.6173	2.8210	2.4209	1.3740		1.3936	2.4441	2.8618	4.5612	4.6122	3.8968	3.3831	2.1208	1.0759
C8	1.3705	2.2320	2.2796	2.4124	2.7479	2.3671	1.3936		1.3998	2.1068	3.2384	3.3189	3.3930	3.8230	3.3479	2.1589
C9	2.2354	2.2390	1.4416	1.3980	2.3895	2.7732	2.4441	1.3998		3.1918	3.2930	2.2559	2.1531	3.3683	3.8486	3.4212
H10	0.9887	2.1046	3.1759	4.4535	4.8352	4.1903	2.8618	2.1068	3.1918		2.4869	4.1728	5.3401	5.9060	4.9700	2.8201
H11	2.1241	1.0706	2.1917	4.6593	5.6315	5.5883	4.5612	3.2384	3.2930	2.4869		2.6621	5.1307	6.6503	6.5864	4.9670
H12	3.2619	2.1597	1.0707	3.0661	4.3938	5.0185	4.6122	3.3189	2.2559	4.1728	2.6621		3.0199	5.1785	6.0912	5.4777
H13	4.3884	4.1756	2.9495	1.0758	2.1314	3.3927	3.8968	3.3930	2.1531	5.3401	5.1307	3.0199		2.4552	4.2680	4.9727
H14	5.1726	5.5846	4.7168	2.1251	1.0753	2.1452	3.3831	3.8230	3.3683	5.9060	6.6503	5.1785	2.4552		2.4553	4.2746
H15	4.6057	5.5673	5.2571	3.3796	2.1457	1.0755	2.1208	3.3479	3.8486	4.9700	6.5864	6.0912	4.2680	2.4553		2.4579
H16	2.8436	4.1354	4.4350	3.8969	3.4006	2.1380	1.0759	2.1589	3.4212	2.8201	4.9670	5.4777	4.9727	4.2746	2.4579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.066	N1	C2	H11	120.303
N1	C8	C7	130.333	N1	C8	C9	107.588
C2	N1	C8	108.936	C2	N1	H10	125.328
C2	C3	C9	106.725	C2	C3	H12	126.120
C3	C2	H11	129.631	C3	C9	C4	134.174
C3	C9	C8	106.685	C4	C5	C6	120.836
C4	C5	H14	119.907	C4	C9	C8	119.141
C5	C4	C9	119.104	C5	C4	H13	120.460
C5	C6	C7	121.268	C5	C6	H15	119.285
C6	C5	H14	119.256	C6	C7	C8	117.572
C6	C7	H16	121.056	C7	C6	H15	119.447
C7	C8	C9	122.079	C8	N1	H10	125.736
C8	C7	H16	121.372	C9	C3	H12	127.155
C9	C4	H13	120.436

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/6-311G*

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	-0.770
2	C	0.030
3	C	-0.358
4	C	-0.235
5	C	-0.237
6	C	-0.230
7	C	-0.240
8	C	0.381
9	C	-0.029
10	H	0.384
11	H	0.235
12	H	0.217
13	H	0.214
14	H	0.210
15	H	0.211
16	H	0.216

	x	y	z	Total
	-0.865	1.949	0.000	2.132
CHELPG
AIM
ESP

	x	y	z
x	16.720	-1.389	0.000
y	-1.389	14.189	0.000
z	0.000	0.000	5.619

<r²>	279.106
(<r²>)^1/2	16.706

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)