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	hartrees
Energy at 0K	-363.894323
Energy at 298.15K	-363.902486
HF Energy	-363.894323
Nuclear repulsion energy	400.407788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3676	3552	49.03
2	A'	3254	3145	8.02
3	A'	3233	3124	3.39
4	A'	3187	3080	30.49
5	A'	3175	3068	47.01
6	A'	3163	3057	5.02
7	A'	3157	3051	3.26
8	A'	1665	1608	2.97
9	A'	1623	1568	2.13
10	A'	1555	1503	5.19
11	A'	1533	1481	2.70
12	A'	1487	1437	22.38
13	A'	1454	1405	19.89
14	A'	1389	1342	7.54
15	A'	1366	1320	22.75
16	A'	1301	1257	14.84
17	A'	1274	1231	9.48
18	A'	1226	1185	3.60
19	A'	1179	1139	1.37
20	A'	1144	1106	0.38
21	A'	1112	1075	24.87
22	A'	1090	1054	8.35
23	A'	1035	1000	6.08
24	A'	913	882	6.97
25	A'	888	858	0.35
26	A'	775	749	2.35
27	A'	618	598	1.20
28	A'	553	534	0.06
29	A'	404	391	4.21
30	A"	957	925	0.00
31	A"	915	884	1.59
32	A"	849	821	2.39
33	A"	841	813	1.49
34	A"	778	752	6.63
35	A"	745	720	95.89
36	A"	716	692	42.38
37	A"	616	596	5.28
38	A"	584	565	0.69
39	A"	429	415	4.88
40	A"	376	364	82.77
41	A"	244	236	0.01
42	A"	212	205	13.79

Atom	x (Å)	y (Å)
N1	-1.095	1.555
C2	-2.251	0.797
C3	-1.927	-0.531
C4	0.427	-1.678
C5	1.784	-1.395
C6	2.249	-0.065
C7	1.367	1.005
C8	0.000	0.716
C9	-0.493	-0.617
H10	-1.060	2.560
H11	-3.218	1.277
H12	-2.627	-1.353
H13	0.079	-2.707
H14	2.503	-2.207
H15	3.318	0.125
H16	1.729	2.029

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3819	2.2459	3.5733	4.1214	3.7161	2.5226	1.3793	2.2540	1.0056	2.1411	3.2872	4.4202	5.2057	4.6388	2.8638
C2	1.3819		1.3675	3.6466	4.5913	4.5820	3.6236	2.2521	2.2559	2.1268	1.0798	2.1833	4.2077	5.6237	5.6090	4.1662
C3	2.2459	1.3675		2.6183	3.8095	4.2020	3.6343	2.2952	1.4358	3.2102	2.2222	1.0801	2.9589	4.7362	5.2854	4.4632
C4	3.5733	3.6466	2.6183		1.3858	2.4333	2.8427	2.4319	1.4044	4.4914	4.6926	3.0717	1.0858	2.1423	3.4067	3.9287
C5	4.1214	4.5913	3.8095	1.3858		1.4085	2.4354	2.7635	2.4061	4.8710	5.6705	4.4111	2.1509	1.0853	2.1592	3.4237
C6	3.7161	4.5820	4.2020	2.4333	1.4085		1.3871	2.3813	2.7978	4.2245	5.6297	5.0438	3.4185	2.1569	1.0853	2.1576
C7	2.5226	3.6236	3.6343	2.8427	2.4354	1.3871		1.3972	2.4684	2.8827	4.5930	4.6384	3.9285	3.4072	2.1403	1.0860
C8	1.3793	2.2521	2.2952	2.4319	2.7635	2.3813	1.3972		1.4218	2.1269	3.2665	3.3444	3.4236	3.8486	3.3702	2.1711
C9	2.2540	2.2559	1.4358	1.4044	2.4061	2.7978	2.4684	1.4218		3.2274	3.3185	2.2572	2.1662	3.3922	3.8829	3.4558
H10	1.0056	2.1268	3.2102	4.4914	4.8710	4.2245	2.8827	2.1269	3.2274		2.5099	4.2152	5.3883	5.9518	5.0100	2.8400
H11	2.1411	1.0798	2.2222	4.6926	5.6705	5.6297	4.5930	3.2665	3.3185	2.5099		2.6961	5.1712	6.6987	6.6366	5.0041
H12	3.2872	2.1833	1.0801	3.0717	4.4111	5.0438	4.6384	3.3444	2.2572	4.2152	2.6961		3.0259	5.2009	6.1261	5.5153
H13	4.4202	4.2077	2.9589	1.0858	2.1509	3.4185	3.9285	3.4236	2.1662	5.3883	5.1712	3.0259		2.4748	4.3017	5.0145
H14	5.2057	5.6237	4.7362	2.1423	1.0853	2.1569	3.4072	3.8486	3.3922	5.9518	6.6987	5.2009	2.4748		2.4702	4.3060
H15	4.6388	5.6090	5.2854	3.4067	2.1592	1.0853	2.1403	3.3702	3.8829	5.0100	6.6366	6.1261	4.3017	2.4702		2.4796
H16	2.8638	4.1662	4.4632	3.9287	3.4237	2.1576	1.0860	2.1711	3.4558	2.8400	5.0041	5.5153	5.0145	4.3060	2.4796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.539	N1	C2	H11	120.362
N1	C8	C7	130.616	N1	C8	C9	107.150
C2	N1	C8	109.301	C2	N1	H10	125.210
C2	C3	C9	107.144	C2	C3	H12	125.855
C3	C2	H11	130.099	C3	C9	C4	134.396
C3	C9	C8	106.868	C4	C5	C6	121.107
C4	C5	H14	119.719	C4	C9	C8	118.736
C5	C4	C9	119.159	C5	C4	H13	120.494
C5	C6	C7	121.187	C5	C6	H15	119.389
C6	C5	H14	119.174	C6	C7	C8	117.577
C6	C7	H16	121.000	C7	C6	H15	119.424
C7	C8	C9	122.234	C8	N1	H10	125.490
C8	C7	H16	121.423	C9	C3	H12	127.002
C9	C4	H13	120.347

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/6-311G*

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	-0.634
2	C	-0.021
3	C	-0.287
4	C	-0.215
5	C	-0.208
6	C	-0.216
7	C	-0.205
8	C	0.317
9	C	-0.025
10	H	0.349
11	H	0.208
12	H	0.190
13	H	0.187
14	H	0.184
15	H	0.185
16	H	0.189

	x	y	z	Total
	-0.921	2.039	0.000	2.237
CHELPG
AIM
ESP

	x	y	z
x	18.474	-1.500	0.000
y	-1.500	14.888	0.000
z	0.000	0.000	5.657

<r²>	282.274
(<r²>)^1/2	16.801

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)