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	hartrees
Energy at 0K	-363.671455
Energy at 298.15K	-363.679394
HF Energy	-363.671455
Nuclear repulsion energy	397.001114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3548	44.19
2	A'	3194	3170	6.77
3	A'	3174	3150	2.48
4	A'	3122	3097	28.59
5	A'	3109	3085	43.67
6	A'	3099	3075	3.97
7	A'	3093	3069	2.80
8	A'	1610	1598	2.59
9	A'	1569	1557	1.35
10	A'	1510	1498	4.46
11	A'	1486	1475	2.03
12	A'	1445	1434	17.47
13	A'	1411	1400	9.16
14	A'	1351	1341	11.89
15	A'	1339	1328	18.08
16	A'	1265	1255	14.15
17	A'	1237	1227	10.70
18	A'	1189	1180	2.37
19	A'	1151	1142	1.46
20	A'	1115	1107	0.57
21	A'	1080	1072	15.92
22	A'	1060	1052	9.23
23	A'	1008	1000	4.01
24	A'	882	875	5.89
25	A'	860	853	0.23
26	A'	753	747	1.78
27	A'	599	594	1.02
28	A'	537	533	0.05
29	A'	392	389	3.45
30	A"	929	922	0.02
31	A"	885	879	1.35
32	A"	827	821	2.21
33	A"	809	803	4.37
34	A"	755	749	5.58
35	A"	729	723	45.60
36	A"	700	695	35.10
37	A"	597	592	5.12
38	A"	566	562	0.93
39	A"	420	417	0.74
40	A"	360	358	72.39
41	A"	238	236	0.07
42	A"	209	208	10.15

Atom	x (Å)	y (Å)
N1	-1.107	1.566
C2	-2.273	0.799
C3	-1.940	-0.542
C4	0.433	-1.692
C5	1.802	-1.401
C6	2.269	-0.061
C7	1.376	1.019
C8	0.000	0.722
C9	-0.498	-0.626
H10	-1.072	2.580
H11	-3.246	1.282
H12	-2.641	-1.372
H13	0.084	-2.729
H14	2.528	-2.218
H15	3.344	0.134
H16	1.735	2.052

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3954	2.2662	3.6035	4.1550	3.7469	2.5420	1.3917	2.2747	1.0145	2.1585	3.3149	4.4565	5.2471	4.6758	2.8830
C2	1.3954		1.3816	3.6780	4.6307	4.6220	3.6549	2.2739	2.2758	2.1474	1.0871	2.2026	4.2427	5.6703	5.6562	4.1988
C3	2.2662	1.3816		2.6370	3.8390	4.2358	3.6642	2.3150	1.4438	3.2398	2.2438	1.0874	2.9798	4.7721	5.3270	4.4977
C4	3.6035	3.6780	2.6370		1.3993	2.4558	2.8700	2.4526	1.4157	4.5294	4.7314	3.0911	1.0936	2.1601	3.4362	3.9636
C5	4.1550	4.6307	3.8390	1.3993		1.4197	2.4573	2.7848	2.4273	4.9102	5.7173	4.4434	2.1705	1.0931	2.1760	3.4535
C6	3.7469	4.6220	4.2358	2.4558	1.4197		1.4009	2.3999	2.8242	4.2584	5.6763	5.0823	3.4480	2.1733	1.0930	2.1785
C7	2.5420	3.6549	3.6642	2.8700	2.4573	1.4009		1.4074	2.4934	2.9034	4.6297	4.6748	3.9635	3.4361	2.1585	1.0936
C8	1.3917	2.2739	2.3150	2.4526	2.7848	2.3999	1.4074		1.4371	2.1450	3.2944	3.3709	3.4515	3.8778	3.3957	2.1860
C9	2.2747	2.2758	1.4438	1.4157	2.4273	2.8242	2.4934	1.4371		3.2567	3.3457	2.2693	2.1818	3.4198	3.9170	3.4867
H10	1.0145	2.1474	3.2398	4.5294	4.9102	4.2584	2.9034	2.1450	3.2567		2.5320	4.2522	5.4329	5.9987	5.0488	2.8566
H11	2.1585	1.0871	2.2438	4.7314	5.7173	5.6763	4.6297	3.2944	3.3457	2.5320		2.7227	5.2135	6.7528	6.6902	5.0406
H12	3.3149	2.2026	1.0874	3.0911	4.4434	5.0823	4.6748	3.3709	2.2693	4.2522	2.7227		3.0445	5.2383	6.1722	5.5567
H13	4.4565	4.2427	2.9798	1.0936	2.1705	3.4480	3.9635	3.4515	2.1818	5.4329	5.2135	3.0445		2.4964	4.3380	5.0571
H14	5.2471	5.6703	4.7721	2.1601	1.0931	2.1733	3.4361	3.8778	3.4198	5.9987	6.7528	5.2383	2.4964		2.4894	4.3429
H15	4.6758	5.6562	5.3270	3.4362	2.1760	1.0930	2.1585	3.3957	3.9170	5.0488	6.6902	6.1722	4.3380	2.4894		2.5037
H16	2.8830	4.1988	4.4977	3.9636	3.4535	2.1785	1.0936	2.1860	3.4867	2.8566	5.0406	5.5567	5.0571	4.3429	2.5037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.386	N1	C2	H11	120.291
N1	C8	C7	130.501	N1	C8	C9	107.041
C2	N1	C8	109.344	C2	N1	H10	125.274
C2	C3	C9	107.289	C2	C3	H12	125.867
C3	C2	H11	130.323	C3	C9	C4	134.490
C3	C9	C8	106.940	C4	C5	C6	121.190
C4	C5	H14	119.644	C4	C9	C8	118.570
C5	C4	C9	119.152	C5	C4	H13	120.589
C5	C6	C7	121.198	C5	C6	H15	119.429
C6	C5	H14	119.166	C6	C7	C8	117.432
C6	C7	H16	121.210	C7	C6	H15	119.373
C7	C8	C9	122.458	C8	N1	H10	125.382
C8	C7	H16	121.357	C9	C3	H12	126.844
C9	C4	H13	120.259

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	N	-0.554
2	C	0.097
3	C	-0.146
4	C	-0.136
5	C	-0.064
6	C	-0.081
7	C	-0.083
8	C	0.278
9	C	0.129
10	H	0.236
11	H	0.078
12	H	0.054
13	H	0.050
14	H	0.047
15	H	0.050
16	H	0.044

	x	y	z	Total
	-0.923	1.983	0.000	2.187
CHELPG
AIM
ESP

	x	y	z
x	18.686	-1.537	0.000
y	-1.537	14.926	0.000
z	0.000	0.000	4.476

<r²>	286.202
(<r²>)^1/2	16.918

All results from a given calculation for C8H7N (Indole)

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

States and conformations

All results from a given calculation for C₈H₇N (Indole)