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	hartrees
Energy at 0K	-362.398556
Energy at 298.15K	-362.406969
HF Energy	-361.467526
Nuclear repulsion energy	402.879472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3555	88.70
2	A'	3406	3154	6.03
3	A'	3384	3133	1.11
4	A'	3341	3093	23.41
5	A'	3329	3082	33.91
6	A'	3317	3071	2.90
7	A'	3310	3064	1.17
8	A'	1790	1657	4.45
9	A'	1749	1619	1.06
10	A'	1675	1550	12.50
11	A'	1631	1510	8.34
12	A'	1591	1473	36.38
13	A'	1548	1433	32.29
14	A'	1473	1364	5.54
15	A'	1413	1308	33.31
16	A'	1384	1281	5.83
17	A'	1345	1245	13.01
18	A'	1298	1202	4.56
19	A'	1239	1147	3.09
20	A'	1214	1124	2.62
21	A'	1176	1089	27.61
22	A'	1162	1076	7.33
23	A'	1097	1016	3.37
24	A'	959	888	5.79
25	A'	929	860	0.65
26	A'	814	753	4.53
27	A'	648	600	1.22
28	A'	577	535	0.11
29	A'	421	389	4.43
30	A"	995	921	0.02
31	A"	979	906	1.02
32	A"	918	850	0.29
33	A"	894	828	0.62
34	A"	803	744	135.29
35	A"	791	732	0.59
36	A"	718	665	5.75
37	A"	640	593	3.21
38	A"	591	547	1.04
39	A"	445	412	3.41
40	A"	373	345	105.52
41	A"	254	235	0.41
42	A"	224	208	16.88

Atom	x (Å)	y (Å)
N1	-1.083	1.548
C2	-2.233	0.798
C3	-1.922	-0.519
C4	0.421	-1.670
C5	1.768	-1.394
C6	2.235	-0.069
C7	1.364	0.995
C8	0.000	0.707
C9	-0.489	-0.608
H10	-1.044	2.546
H11	-3.195	1.278
H12	-2.620	-1.335
H13	0.070	-2.690
H14	2.482	-2.203
H15	3.298	0.115
H16	1.725	2.012

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3730	2.2305	3.5515	4.0968	3.6913	2.5087	1.3707	2.2358	0.9990	2.1288	3.2670	4.3920	5.1748	4.6095	2.8461
C2	1.3730		1.3538	3.6246	4.5631	4.5522	3.6029	2.2353	2.2404	2.1139	1.0743	2.1681	4.1803	5.5897	5.5738	4.1404
C3	2.2305	1.3538		2.6102	3.7925	4.1813	3.6180	2.2799	1.4352	3.1882	2.2023	1.0741	2.9462	4.7147	5.2586	4.4393
C4	3.5515	3.6246	2.6102		1.3751	2.4188	2.8264	2.4141	1.3987	4.4629	4.6651	3.0601	1.0796	2.1287	3.3859	3.9060
C5	4.0968	4.5631	3.7925	1.3751		1.4043	2.4229	2.7465	2.3908	4.8408	5.6367	4.3893	2.1370	1.0789	2.1491	3.4067
C6	3.6913	4.5522	4.1813	2.4188	1.4043		1.3755	2.3664	2.7773	4.1946	5.5946	5.0179	3.3998	2.1481	1.0791	2.1436
C7	2.5087	3.6029	3.6180	2.8264	2.4229	1.3755		1.3940	2.4504	2.8645	4.5675	4.6158	3.9061	3.3880	2.1249	1.0796
C8	1.3707	2.2353	2.2799	2.4141	2.7465	2.3664	1.3940		1.4034	2.1143	3.2452	3.3224	3.3986	3.8253	3.3511	2.1629
C9	2.2358	2.2404	1.4352	1.3987	2.3908	2.7773	2.4504	1.4034		3.2022	3.2978	2.2517	2.1562	3.3725	3.8562	3.4306
H10	0.9990	2.1139	3.1882	4.4629	4.8408	4.1946	2.8645	2.1143	3.2022		2.4964	4.1888	5.3534	5.9151	4.9765	2.8200
H11	2.1288	1.0743	2.2023	4.6651	5.6367	5.5946	4.5675	3.2452	3.2978	2.4964		2.6754	5.1385	6.6591	6.5963	4.9741
H12	3.2670	2.1681	1.0741	3.0601	4.3893	5.0179	4.6158	3.3224	2.2517	4.1888	2.6754		3.0123	5.1757	6.0940	5.4852
H13	4.3920	4.1803	2.9462	1.0796	2.1370	3.3998	3.9061	3.3986	2.1562	5.3534	5.1385	3.0123		2.4609	4.2775	4.9856
H14	5.1748	5.5897	4.7147	2.1287	1.0789	2.1481	3.3880	3.8253	3.3725	5.9151	6.6591	5.1757	2.4609		2.4583	4.2832
H15	4.6095	5.5738	5.2586	3.3859	2.1491	1.0791	2.1249	3.3511	3.8562	4.9765	6.5963	6.0940	4.2775	2.4583		2.4647
H16	2.8461	4.1404	4.4393	3.9060	3.4067	2.1436	1.0796	2.1629	3.4306	2.8200	4.9741	5.4852	4.9856	4.2832	2.4647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.768	N1	C2	H11	120.397
N1	C8	C7	130.297	N1	C8	C9	107.394
C2	N1	C8	109.120	C2	N1	H10	125.304
C2	C3	C9	106.854	C2	C3	H12	126.112
C3	C2	H11	129.835	C3	C9	C4	134.162
C3	C9	C8	106.864	C4	C5	C6	120.976
C4	C5	H14	119.830	C4	C9	C8	118.974
C5	C4	C9	119.056	C5	C4	H13	120.567
C5	C6	C7	121.291	C5	C6	H15	119.279
C6	C5	H14	119.194	C6	C7	C8	117.395
C6	C7	H16	121.179	C7	C6	H15	119.430
C7	C8	C9	122.309	C8	N1	H10	125.575
C8	C7	H16	121.426	C9	C3	H12	127.034
C9	C4	H13	120.377

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)