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	hartrees
Energy at 0K	-59.319569
Energy at 298.15K	-59.327688
HF Energy	-59.319569
Nuclear repulsion energy	198.072772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3538	47.62
2	A'	3240	3141	9.44
3	A'	3220	3122	3.97
4	A'	3175	3078	35.03
5	A'	3163	3066	53.98
6	A'	3152	3056	5.14
7	A'	3146	3050	3.53
8	A'	1638	1587	2.73
9	A'	1599	1550	1.04
10	A'	1531	1484	6.70
11	A'	1507	1461	2.06
12	A'	1468	1423	22.79
13	A'	1428	1384	18.95
14	A'	1368	1326	6.51
15	A'	1346	1305	23.46
16	A'	1279	1240	15.73
17	A'	1251	1213	11.62
18	A'	1204	1167	2.68
19	A'	1159	1123	1.42
20	A'	1127	1092	0.73
21	A'	1096	1062	25.29
22	A'	1074	1042	9.63
23	A'	1016	985	6.44
24	A'	895	868	7.04
25	A'	871	844	0.41
26	A'	759	736	2.45
27	A'	605	586	1.27
28	A'	541	524	0.07
29	A'	394	382	4.24
30	A"	967	937	1.18
31	A"	926	898	6.68
32	A"	889	862	6.57
33	A"	856	830	0.29
34	A"	795	771	6.21
35	A"	758	735	107.55
36	A"	736	713	33.80
37	A"	616	597	9.42
38	A"	579	561	1.88
39	A"	437	423	4.51
40	A"	357	346	68.56
41	A"	244	237	0.01
42	A"	217	210	14.82

Atom	x (Å)	y (Å)
N1	-1.104	1.567
C2	-2.269	0.803
C3	-1.942	-0.537
C4	0.431	-1.692
C5	1.799	-1.405
C6	2.268	-0.064
C7	1.377	1.016
C8	0.000	0.719
C9	-0.497	-0.623
H10	-1.066	2.578
H11	-3.241	1.284
H12	-2.644	-1.363
H13	0.082	-2.724
H14	2.520	-2.221
H15	3.340	0.129
H16	1.738	2.044

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3934	2.2646	3.6022	4.1544	3.7453	2.5410	1.3921	2.2726	1.0112	2.1559	3.3101	4.4523	5.2425	4.6707	2.8811
C2	1.3934		1.3793	3.6763	4.6288	4.6191	3.6520	2.2707	2.2747	2.1438	1.0841	2.1983	4.2394	5.6644	5.6495	4.1944
C3	2.2646	1.3793		2.6389	3.8403	4.2363	3.6636	2.3124	1.4474	3.2351	2.2364	1.0842	2.9804	4.7696	5.3236	4.4942
C4	3.6022	3.6763	2.6389		1.3981	2.4550	2.8679	2.4488	1.4154	4.5242	4.7260	3.0924	1.0897	2.1556	3.4320	3.9577
C5	4.1544	4.6288	3.8403	1.3981		1.4209	2.4570	2.7832	2.4255	4.9059	5.7122	4.4433	2.1653	1.0892	2.1741	3.4492
C6	3.7453	4.6191	4.2363	2.4550	1.4209		1.3996	2.3990	2.8210	4.2532	5.6712	5.0809	3.4434	2.1721	1.0892	2.1731
C7	2.5410	3.6520	3.6636	2.8679	2.4570	1.3996		1.4083	2.4891	2.8993	4.6254	4.6715	3.9576	3.4326	2.1543	1.0898
C8	1.3921	2.2707	2.3124	2.4488	2.7832	2.3990	1.4083		1.4309	2.1427	3.2898	3.3651	3.4441	3.8722	3.3917	2.1852
C9	2.2726	2.2747	1.4474	1.4154	2.4255	2.8210	2.4891	1.4309		3.2507	3.3413	2.2709	2.1797	3.4145	3.9100	3.4793
H10	1.0112	2.1438	3.2351	4.5242	4.9059	4.2532	2.8993	2.1427	3.2507		2.5308	4.2447	5.4248	5.9906	5.0406	2.8538
H11	2.1559	1.0841	2.2364	4.7260	5.7122	5.6712	4.6254	3.2898	3.3413	2.5308		2.7129	5.2065	6.7436	6.6815	5.0362
H12	3.3101	2.1983	1.0842	3.0924	4.4433	5.0809	4.6715	3.3651	2.2709	4.2447	2.7129		3.0473	5.2353	6.1672	5.5501
H13	4.4523	4.2394	2.9804	1.0897	2.1653	3.4434	3.9576	3.4441	2.1797	5.4248	5.2065	3.0473		2.4897	4.3306	5.0474
H14	5.2425	5.6644	4.7696	2.1556	1.0892	2.1721	3.4326	3.8722	3.4145	5.9906	6.7436	5.2353	2.4897		2.4886	4.3360
H15	4.6707	5.6495	5.3236	3.4320	2.1741	1.0892	2.1543	3.3917	3.9100	5.0406	6.6815	6.1672	4.3306	2.4886		2.4970
H16	2.8811	4.1944	4.4942	3.9577	3.4492	2.1731	1.0898	2.1852	3.4793	2.8538	5.0362	5.5501	5.0474	4.3360	2.4970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.518	N1	C2	H11	120.453
N1	C8	C7	130.289	N1	C8	C9	107.217
C2	N1	C8	109.212	C2	N1	H10	125.391
C2	C3	C9	107.143	C2	C3	H12	125.911
C3	C2	H11	130.029	C3	C9	C4	134.375
C3	C9	C8	106.910	C4	C5	C6	121.118
C4	C5	H14	119.627	C4	C9	C8	118.715
C5	C4	C9	119.108	C5	C4	H13	120.504
C5	C6	C7	121.176	C5	C6	H15	119.445
C6	C5	H14	119.255	C6	C7	C8	117.390
C6	C7	H16	121.104	C7	C6	H15	119.380
C7	C8	C9	122.493	C8	N1	H10	125.397
C8	C7	H16	121.506	C9	C3	H12	126.946
C9	C4	H13	120.388

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/CEP-121G*

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	-0.077
2	C	-0.325
3	C	-0.220
4	C	-0.372
5	C	-0.232
6	C	-0.203
7	C	-0.431
8	C	-0.122
9	C	0.390
10	H	0.350
11	H	0.202
12	H	0.234
13	H	0.222
14	H	0.189
15	H	0.190
16	H	0.205

	x	y	z	Total
	-0.889	2.020	0.000	2.207
CHELPG
AIM
ESP

	x	y	z
x	19.366	-1.573	0.000
y	-1.573	15.605	0.000
z	0.000	0.000	6.497

<r²>	224.062
(<r²>)^1/2	14.969

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)