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	hartrees
Energy at 0K	-57.637637
Energy at 298.15K	-57.646254
HF Energy	-57.637637
Nuclear repulsion energy	198.759054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3928	3527	94.18
2	A'	3452	3100	13.44
3	A'	3427	3078	2.79
4	A'	3397	3050	39.49
5	A'	3384	3039	56.02
6	A'	3369	3025	9.88
7	A'	3355	3013	0.26
8	A'	1811	1626	4.01
9	A'	1775	1594	0.50
10	A'	1696	1523	24.66
11	A'	1643	1476	5.61
12	A'	1607	1443	34.00
13	A'	1555	1397	33.03
14	A'	1484	1333	4.19
15	A'	1410	1266	43.25
16	A'	1383	1242	4.61
17	A'	1353	1215	10.55
18	A'	1299	1167	5.30
19	A'	1230	1104	1.60
20	A'	1212	1088	4.43
21	A'	1178	1058	36.60
22	A'	1165	1046	14.17
23	A'	1100	988	5.49
24	A'	961	863	6.18
25	A'	923	829	0.66
26	A'	814	731	6.18
27	A'	643	578	1.87
28	A'	572	514	0.09
29	A'	419	377	5.06
30	A"	1105	992	0.14
31	A"	1076	967	5.26
32	A"	1001	899	2.75
33	A"	977	877	0.45
34	A"	868	779	151.07
35	A"	854	767	31.01
36	A"	809	727	18.64
37	A"	656	589	7.28
38	A"	619	556	0.48
39	A"	465	418	5.48
40	A"	378	340	90.74
41	A"	262	236	0.27
42	A"	231	208	23.22

Atom	x (Å)	y (Å)
N1	-1.083	1.570
C2	-2.248	0.829
C3	-1.951	-0.509
C4	0.414	-1.698
C5	1.781	-1.426
C6	2.262	-0.085
C7	1.385	0.999
C8	0.000	0.716
C9	-0.499	-0.612
H10	-1.036	2.567
H11	-3.206	1.320
H12	-2.663	-1.316
H13	0.056	-2.717
H14	2.491	-2.241
H15	3.327	0.095
H16	1.753	2.015

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3804	2.2530	3.5944	4.1451	3.7318	2.5327	1.3796	2.2586	0.9977	2.1375	3.2899	4.4354	5.2243	4.6501	2.8711
C2	1.3804		1.3703	3.6699	4.6171	4.6010	3.6361	2.2505	2.2656	2.1183	1.0765	2.1845	4.2281	5.6457	5.6226	4.1731
C3	2.2530	1.3703		2.6471	3.8436	4.2342	3.6610	2.3037	1.4558	3.2089	2.2176	1.0756	2.9837	4.7676	5.3127	4.4827
C4	3.5944	3.6699	2.6471		1.3941	2.4526	2.8665	2.4486	1.4188	4.5043	4.7125	3.1002	1.0800	2.1466	3.4207	3.9471
C5	4.1451	4.6171	3.8436	1.3941		1.4246	2.4578	2.7857	2.4215	4.8869	5.6930	4.4453	2.1547	1.0802	2.1688	3.4413
C6	3.7318	4.6010	4.2342	2.4526	1.4246		1.3947	2.3992	2.8105	4.2318	5.6450	5.0758	3.4339	2.1678	1.0804	2.1607
C7	2.5327	3.6361	3.6610	2.8665	2.4578	1.3947		1.4133	2.4787	2.8838	4.6015	4.6626	3.9465	3.4237	2.1425	1.0805
C8	1.3796	2.2505	2.3037	2.4486	2.7857	2.3992	1.4133		1.4180	2.1215	3.2623	3.3490	3.4327	3.8656	3.3843	2.1824
C9	2.2586	2.2656	1.4558	1.4188	2.4215	2.8105	2.4787	1.4180		3.2235	3.3252	2.2752	2.1768	3.4047	3.8908	3.4602
H10	0.9977	2.1183	3.2089	4.5043	4.8869	4.2318	2.8838	2.1215	3.2235		2.5025	4.2094	5.3951	5.9624	5.0145	2.8436
H11	2.1375	1.0765	2.2176	4.7125	5.6930	5.6450	4.6015	3.2623	3.3252	2.5025		2.6908	5.1894	6.7176	6.6465	5.0077
H12	3.2899	2.1845	1.0756	3.1002	4.4453	5.0758	4.6626	3.3490	2.2752	4.2094	2.6908		3.0582	5.2357	6.1536	5.5313
H13	4.4354	4.2281	2.9837	1.0800	2.1547	3.4339	3.9465	3.4327	2.1768	5.3951	5.1894	3.0582		2.4810	4.3136	5.0270
H14	5.2243	5.6457	4.7676	2.1466	1.0802	2.1678	3.4237	3.8656	3.4047	5.9624	6.7176	5.2357	2.4810		2.4812	4.3191
H15	4.6501	5.6226	5.3127	3.4207	2.1688	1.0804	2.1425	3.3843	3.8908	5.0145	6.6465	6.1536	4.3136	2.4812		2.4823
H16	2.8711	4.1731	4.4827	3.9471	3.4413	2.1607	1.0805	2.1824	3.4602	2.8436	5.0077	5.5313	5.0270	4.3191	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.983	N1	C2	H11	120.410
N1	C8	C7	130.141	N1	C8	C9	107.666
C2	N1	C8	109.254	C2	N1	H10	125.161
C2	C3	C9	106.539	C2	C3	H12	126.107
C3	C2	H11	129.607	C3	C9	C4	134.101
C3	C9	C8	106.558	C4	C5	C6	120.943
C4	C5	H14	119.813	C4	C9	C8	119.341
C5	C4	C9	118.814	C5	C4	H13	120.603
C5	C6	C7	121.326	C5	C6	H15	119.311
C6	C5	H14	119.244	C6	C7	C8	117.383
C6	C7	H16	121.073	C7	C6	H15	119.363
C7	C8	C9	122.193	C8	N1	H10	125.585
C8	C7	H16	121.544	C9	C3	H12	127.354
C9	C4	H13	120.583

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/CEP-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	0.073
2	C	-0.422
3	C	-0.191
4	C	0.105
5	C	-0.417
6	C	-0.310
7	C	-0.372
8	C	-0.689
9	C	0.117
10	H	0.391
11	H	0.263
12	H	0.319
13	H	0.301
14	H	0.276
15	H	0.270
16	H	0.286

	x	y	z	Total
	-0.808	1.979	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	17.075	-1.492	0.000
y	-1.492	14.495	0.000
z	0.000	0.000	5.840

<r²>	223.083
(<r²>)^1/2	14.936

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)