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	hartrees
Energy at 0K	-361.996868
Energy at 298.15K	-362.005256
HF Energy	-361.335764
Nuclear repulsion energy	399.277236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3575	74.42
2	A'	3372	3153	7.85
3	A'	3345	3128	2.14
4	A'	3297	3084	28.97
5	A'	3280	3068	39.09
6	A'	3266	3055	3.14
7	A'	3259	3048	2.55
8	A'	1755	1641	5.06
9	A'	1712	1601	1.13
10	A'	1643	1536	8.70
11	A'	1611	1506	6.20
12	A'	1567	1465	38.25
13	A'	1524	1426	33.18
14	A'	1462	1367	3.37
15	A'	1397	1306	23.19
16	A'	1367	1279	16.19
17	A'	1350	1263	10.72
18	A'	1293	1210	4.25
19	A'	1251	1169	4.00
20	A'	1212	1134	2.88
21	A'	1174	1098	17.22
22	A'	1145	1071	21.35
23	A'	1083	1013	3.59
24	A'	964	901	5.62
25	A'	936	876	1.41
26	A'	809	757	3.19
27	A'	655	613	1.08
28	A'	579	541	0.18
29	A'	421	394	4.39
30	A"	959	897	0.01
31	A"	945	884	0.16
32	A"	884	827	0.21
33	A"	863	807	0.94
34	A"	774	724	154.24
35	A"	757	708	21.82
36	A"	624	583	0.06
37	A"	610	571	1.40
38	A"	575	538	0.63
39	A"	494	462	168.55
40	A"	425	398	1.60
41	A"	252	236	0.19
42	A"	213	199	8.56

Atom	x (Å)	y (Å)
N1	-1.102	1.559
C2	-2.264	0.792
C3	-1.935	-0.534
C4	0.432	-1.681
C5	1.791	-1.398
C6	2.256	-0.060
C7	1.374	1.010
C8	0.000	0.716
C9	-0.488	-0.614
H10	-1.071	2.558
H11	-3.234	1.261
H12	-2.627	-1.360
H13	0.084	-2.707
H14	2.510	-2.207
H15	3.323	0.128
H16	1.733	2.032

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3928	2.2535	3.5853	4.1366	3.7285	2.5355	1.3876	2.2586	0.9991	2.1525	3.2937	4.4281	5.2182	4.6502	2.8745
C2	1.3928		1.3671	3.6594	4.6087	4.6006	3.6445	2.2657	2.2662	2.1312	1.0766	2.1826	4.2143	5.6384	5.6264	4.1858
C3	2.2535	1.3671		2.6306	3.8245	4.2183	3.6515	2.3039	1.4497	3.2109	2.2160	1.0771	2.9659	4.7494	5.2993	4.4774
C4	3.5853	3.6594	2.6306		1.3874	2.4401	2.8512	2.4358	1.4088	4.4978	4.7008	3.0763	1.0835	2.1432	3.4098	3.9348
C5	4.1366	4.6087	3.8245	1.3874		1.4164	2.4441	2.7703	2.4092	4.8823	5.6845	4.4179	2.1510	1.0825	2.1623	3.4308
C6	3.7285	4.6006	4.2183	2.4401	1.4164		1.3878	2.3863	2.7994	4.2340	5.6469	5.0535	3.4243	2.1613	1.0827	2.1571
C7	2.5355	3.6445	3.6515	2.8512	2.4441	1.3878		1.4047	2.4703	2.8931	4.6139	4.6500	3.9347	3.4119	2.1395	1.0836
C8	1.3876	2.2657	2.3039	2.4358	2.7703	2.3863	1.4047		1.4166	2.1307	3.2792	3.3482	3.4240	3.8526	3.3742	2.1767
C9	2.2586	2.2662	1.4497	1.4088	2.4092	2.7994	2.4703	1.4166		3.2253	3.3253	2.2658	2.1695	3.3945	3.8818	3.4550
H10	0.9991	2.1312	3.2109	4.4978	4.8823	4.2340	2.8931	2.1307	3.2253		2.5217	4.2157	5.3902	5.9603	5.0207	2.8531
H11	2.1525	1.0766	2.2160	4.7008	5.6845	5.6469	4.6139	3.2792	3.3253	2.5217		2.6904	5.1723	6.7095	6.6534	5.0265
H12	3.2937	2.1826	1.0771	3.0763	4.4179	5.0535	4.6500	3.3482	2.2658	4.2157	2.6904		3.0272	5.2066	6.1330	5.5247
H13	4.4281	4.2143	2.9659	1.0835	2.1510	3.4243	3.9347	3.4240	2.1695	5.3902	5.1723	3.0272		2.4774	4.3043	5.0183
H14	5.2182	5.6384	4.7494	2.1432	1.0825	2.1613	3.4119	3.8526	3.3945	5.9603	6.7095	5.2066	2.4774		2.4720	4.3096
H15	4.6502	5.6264	5.2993	3.4098	2.1623	1.0827	2.1395	3.3742	3.8818	5.0207	6.6534	6.1330	4.3043	2.4720		2.4803
H16	2.8745	4.1858	4.4774	3.9348	3.4308	2.1571	1.0836	2.1767	3.4550	2.8531	5.0265	5.5247	5.0183	4.3096	2.4803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.474	N1	C2	H11	120.768
N1	C8	C7	130.470	N1	C8	C9	107.302
C2	N1	C8	109.154	C2	N1	H10	125.191
C2	C3	C9	107.091	C2	C3	H12	126.088
C3	C2	H11	129.759	C3	C9	C4	133.921
C3	C9	C8	106.979	C4	C5	C6	120.983
C4	C5	H14	119.883	C4	C9	C8	119.100
C5	C4	C9	118.989	C5	C4	H13	120.545
C5	C6	C7	121.284	C5	C6	H15	119.222
C6	C5	H14	119.134	C6	C7	C8	117.416
C6	C7	H16	121.086	C7	C6	H15	119.494
C7	C8	C9	122.228	C8	N1	H10	125.655
C8	C7	H16	121.498	C9	C3	H12	126.821
C9	C4	H13	120.466

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: CID/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)