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	hartrees
Energy at 0K	-360.117479
Energy at 298.15K	-360.126139
HF Energy	-359.453476
Nuclear repulsion energy	400.154230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3746	3490	86.82
2	A'	3375	3144	5.03
3	A'	3349	3120	0.71
4	A'	3301	3075	17.89
5	A'	3286	3061	25.29
6	A'	3273	3049	1.86
7	A'	3266	3043	1.01
8	A'	1720	1602	5.57
9	A'	1677	1563	2.22
10	A'	1620	1509	3.56
11	A'	1598	1489	3.73
12	A'	1555	1449	32.17
13	A'	1502	1399	33.77
14	A'	1454	1355	5.13
15	A'	1371	1277	0.18
16	A'	1348	1256	19.42
17	A'	1329	1238	32.24
18	A'	1283	1195	1.44
19	A'	1252	1166	6.32
20	A'	1207	1125	5.87
21	A'	1171	1091	10.76
22	A'	1123	1046	25.17
23	A'	1072	999	3.25
24	A'	965	899	7.14
25	A'	938	874	0.83
26	A'	804	749	2.87
27	A'	661	616	0.99
28	A'	582	542	0.19
29	A'	421	392	4.68
30	A"	1011	942	0.01
31	A"	990	923	2.36
32	A"	933	869	0.70
33	A"	897	836	0.02
34	A"	801	746	152.77
35	A"	790	736	16.36
36	A"	759	707	10.22
37	A"	643	599	0.18
38	A"	613	571	1.26
39	A"	554	516	141.08
40	A"	450	419	11.49
41	A"	263	245	0.15
42	A"	223	208	10.39

Atom	x (Å)	y (Å)
N1	-1.100	1.560
C2	-2.262	0.787
C3	-1.930	-0.534
C4	0.432	-1.676
C5	1.786	-1.396
C6	2.251	-0.063
C7	1.371	1.003
C8	0.000	0.719
C9	-0.483	-0.611
H10	-1.070	2.562
H11	-3.230	1.252
H12	-2.614	-1.361
H13	0.080	-2.697
H14	2.503	-2.203
H15	3.314	0.126
H16	1.732	2.021

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3961	2.2524	3.5797	4.1305	3.7226	2.5324	1.3845	2.2568	1.0026	2.1526	3.2905	4.4173	5.2091	4.6409	2.8691
C2	1.3961		1.3622	3.6505	4.5991	4.5924	3.6397	2.2635	2.2632	2.1382	1.0735	2.1771	4.1985	5.6255	5.6155	4.1807
C3	2.2524	1.3622		2.6238	3.8144	4.2073	3.6414	2.3010	1.4494	3.2131	2.2087	1.0736	2.9531	4.7365	5.2854	4.4655
C4	3.5797	3.6505	2.6238		1.3820	2.4307	2.8385	2.4330	1.4037	4.4958	4.6885	3.0627	1.0805	2.1364	3.3982	3.9187
C5	4.1305	4.5991	3.8144	1.3820		1.4119	2.4347	2.7676	2.4004	4.8803	5.6716	4.4000	2.1452	1.0796	2.1564	3.4175
C6	3.7226	4.5924	4.2073	2.4307	1.4119		1.3822	2.3824	2.7880	4.2326	5.6362	5.0353	3.4134	2.1551	1.0798	2.1476
C7	2.5324	3.6397	3.6414	2.8385	2.4347	1.3822		1.4000	2.4582	2.8959	4.6077	4.6339	3.9190	3.4002	2.1323	1.0801
C8	1.3845	2.2635	2.3010	2.4330	2.7676	2.3824	1.4000		1.4148	2.1312	3.2739	3.3409	3.4167	3.8470	3.3666	2.1671
C9	2.2568	2.2632	1.4494	1.4037	2.4004	2.7880	2.4582	1.4148		3.2269	3.3193	2.2596	2.1606	3.3833	3.8676	3.4402
H10	1.0026	2.1382	3.2131	4.4958	4.8803	4.2326	2.8959	2.1312	3.2269		2.5265	4.2163	5.3833	5.9554	5.0155	2.8536
H11	2.1526	1.0735	2.2087	4.6885	5.6716	5.6362	4.6077	3.2739	3.3193	2.5265		2.6847	5.1528	6.6932	6.6403	5.0215
H12	3.2905	2.1771	1.0736	3.0627	4.4000	5.0353	4.6339	3.3409	2.2596	4.2163	2.6847		3.0073	5.1855	6.1118	5.5075
H13	4.4173	4.1985	2.9531	1.0805	2.1452	3.4134	3.9190	3.4167	2.1606	5.3833	5.1528	3.0073		2.4722	4.2923	4.9991
H14	5.2091	5.6255	4.7365	2.1364	1.0796	2.1551	3.4002	3.8470	3.3833	5.9554	6.6932	5.1855	2.4722		2.4657	4.2940
H15	4.6409	5.6155	5.2854	3.3982	2.1564	1.0798	2.1323	3.3666	3.8676	5.0155	6.6403	6.1118	4.2923	2.4657		2.4693
H16	2.8691	4.1807	4.4655	3.9187	3.4175	2.1476	1.0801	2.1671	3.4402	2.8536	5.0215	5.5075	4.9991	4.2940	2.4693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.486	N1	C2	H11	120.748
N1	C8	C7	130.864	N1	C8	C9	107.451
C2	N1	C8	108.988	C2	N1	H10	125.308
C2	C3	C9	107.172	C2	C3	H12	126.300
C3	C2	H11	129.766	C3	C9	C4	133.739
C3	C9	C8	106.904	C4	C5	C6	120.909
C4	C5	H14	119.932	C4	C9	C8	119.358
C5	C4	C9	119.008	C5	C4	H13	120.694
C5	C6	C7	121.233	C5	C6	H15	119.260
C6	C5	H14	119.159	C6	C7	C8	117.808
C6	C7	H16	120.931	C7	C6	H15	119.506
C7	C8	C9	121.685	C8	N1	H10	125.704
C8	C7	H16	121.261	C9	C3	H12	126.528
C9	C4	H13	120.298

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: CID/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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All results from a given calculation for C8H7N (Indole)

using model chemistry: CID/3-21G

States and conformations

All results from a given calculation for C₈H₇N (Indole)