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	hartrees
Energy at 0K	-360.302861
Energy at 298.15K	-360.311044
HF Energy	-359.447727
Nuclear repulsion energy	396.238073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3599	3488	68.56
2	A'	3247	3147	5.66
3	A'	3222	3123	0.97
4	A'	3170	3072	19.82
5	A'	3155	3058	27.29
6	A'	3142	3046	1.64
7	A'	3136	3040	1.46
8	A'	1632	1582	6.11
9	A'	1591	1542	1.14
10	A'	1542	1494	1.21
11	A'	1526	1479	3.19
12	A'	1485	1439	26.35
13	A'	1436	1391	30.56
14	A'	1390	1347	6.41
15	A'	1312	1271	0.11
16	A'	1292	1252	15.91
17	A'	1266	1227	33.33
18	A'	1229	1191	0.54
19	A'	1203	1166	6.79
20	A'	1157	1121	6.67
21	A'	1123	1089	7.63
22	A'	1069	1036	19.24
23	A'	1020	988	2.25
24	A'	924	895	6.46
25	A'	899	871	0.92
26	A'	766	742	2.52
27	A'	633	614	0.68
28	A'	556	539	0.17
29	A'	401	389	4.00
30	A"	922	894	0.00
31	A"	904	876	0.78
32	A"	835	809	0.13
33	A"	824	799	0.07
34	A"	741	718	118.02
35	A"	719	697	40.14
36	A"	680	659	2.87
37	A"	601	583	0.50
38	A"	570	553	0.03
39	A"	488	473	130.11
40	A"	418	405	8.64
41	A"	246	239	0.03
42	A"	207	201	9.60

Atom	x (Å)	y (Å)
N1	-1.109	1.575
C2	-2.286	0.795
C3	-1.947	-0.541
C4	0.436	-1.692
C5	1.803	-1.409
C6	2.273	-0.063
C7	1.383	1.015
C8	0.000	0.725
C9	-0.488	-0.617
H10	-1.078	2.587
H11	-3.262	1.266
H12	-2.637	-1.377
H13	0.080	-2.724
H14	2.527	-2.224
H15	3.346	0.128
H16	1.748	2.043

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4120	2.2759	3.6145	4.1700	3.7577	2.5548	1.3978	2.2790	1.0124	2.1742	3.3237	4.4607	5.2589	4.6845	2.8949
C2	1.4120		1.3782	3.6871	4.6454	4.6387	3.6759	2.2872	2.2864	2.1615	1.0832	2.1999	4.2405	5.6815	5.6714	4.2222
C3	2.2759	1.3782		2.6463	3.8494	4.2466	3.6757	2.3223	1.4610	3.2466	2.2345	1.0836	2.9792	4.7802	5.3350	4.5083
C4	3.6145	3.6871	2.6463		1.3967	2.4558	2.8683	2.4562	1.4174	4.5394	4.7351	3.0884	1.0908	2.1580	3.4326	3.9587
C5	4.1700	4.6454	3.8494	1.3967		1.4258	2.4599	2.7937	2.4242	4.9265	5.7277	4.4400	2.1672	1.0898	2.1774	3.4520
C6	3.7577	4.6387	4.2466	2.4558	1.4258		1.3971	2.4052	2.8159	4.2717	5.6913	5.0821	3.4478	2.1759	1.0900	2.1697
C7	2.5548	3.6759	3.6757	2.8683	2.4599	1.3971		1.4132	2.4831	2.9205	4.6515	4.6774	3.9591	3.4345	2.1538	1.0905
C8	1.3978	2.2872	2.3223	2.4562	2.7937	2.4052	1.4132		1.4283	2.1518	3.3061	3.3718	3.4496	3.8833	3.3987	2.1887
C9	2.2790	2.2864	1.4610	1.4174	2.4242	2.8159	2.4831	1.4283		3.2584	3.3525	2.2788	2.1818	3.4164	3.9057	3.4747
H10	1.0124	2.1615	3.2466	4.5394	4.9265	4.2717	2.9205	2.1518	3.2584		2.5522	4.2595	5.4359	6.0117	5.0615	2.8775
H11	2.1742	1.0832	2.2345	4.7351	5.7277	5.6913	4.6515	3.3061	3.3525	2.5522		2.7157	5.2045	6.7592	6.7047	5.0689
H12	3.3237	2.1999	1.0836	3.0884	4.4400	5.0821	4.6774	3.3718	2.2788	4.2595	2.7157		3.0326	5.2328	6.1688	5.5600
H13	4.4607	4.2405	2.9792	1.0908	2.1672	3.4478	3.9591	3.4496	2.1818	5.4359	5.2045	3.0326		2.4974	4.3352	5.0495
H14	5.2589	5.6815	4.7802	2.1580	1.0898	2.1759	3.4345	3.8833	3.4164	6.0117	6.7592	5.2328	2.4974		2.4897	4.3368
H15	4.6845	5.6714	5.3350	3.4326	2.1774	1.0900	2.1538	3.3987	3.9057	5.0615	6.7047	6.1688	4.3352	2.4897		2.4942
H16	2.8949	4.2222	4.5083	3.9587	3.4520	2.1697	1.0905	2.1887	3.4747	2.8775	5.0689	5.5600	5.0495	4.3368	2.4942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.307	N1	C2	H11	120.674
N1	C8	C7	130.690	N1	C8	C9	107.490
C2	N1	C8	108.979	C2	N1	H10	125.331
C2	C3	C9	107.243	C2	C3	H12	126.237
C3	C2	H11	130.019	C3	C9	C4	133.670
C3	C9	C8	106.982	C4	C5	C6	120.930
C4	C5	H14	119.917	C4	C9	C8	119.347
C5	C4	C9	118.959	C5	C4	H13	120.716
C5	C6	C7	121.240	C5	C6	H15	119.276
C6	C5	H14	119.152	C6	C7	C8	117.703
C6	C7	H16	120.937	C7	C6	H15	119.484
C7	C8	C9	121.820	C8	N1	H10	125.690
C8	C7	H16	121.360	C9	C3	H12	126.521
C9	C4	H13	120.325

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for C₈H₇N (Indole)