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	hartrees
Energy at 0K	-59.230775
Energy at 298.15K	-59.238964
HF Energy	-59.230775
Nuclear repulsion energy	197.428521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3708	3549	73.36
2	A'	3275	3135	3.82
3	A'	3253	3113	0.42
4	A'	3216	3078	20.24
5	A'	3204	3067	28.44
6	A'	3191	3054	5.72
7	A'	3177	3041	0.00
8	A'	1691	1619	2.12
9	A'	1649	1579	0.52
10	A'	1575	1507	12.68
11	A'	1528	1463	6.92
12	A'	1503	1438	19.09
13	A'	1463	1401	6.10
14	A'	1424	1363	47.14
15	A'	1366	1308	9.77
16	A'	1307	1251	5.65
17	A'	1249	1195	7.25
18	A'	1216	1164	3.47
19	A'	1149	1100	0.47
20	A'	1133	1085	2.84
21	A'	1105	1058	25.78
22	A'	1074	1028	5.35
23	A'	1034	990	7.61
24	A'	887	849	4.84
25	A'	849	812	0.58
26	A'	765	732	3.99
27	A'	586	561	1.60
28	A'	527	504	0.11
29	A'	382	365	4.07
30	A"	1009	966	0.78
31	A"	976	934	8.38
32	A"	904	866	9.73
33	A"	886	848	1.39
34	A"	794	760	90.12
35	A"	783	749	76.29
36	A"	748	716	29.94
37	A"	617	590	13.62
38	A"	576	551	0.68
39	A"	454	435	37.95
40	A"	424	406	36.45
41	A"	246	235	0.13
42	A"	221	212	11.33

Atom	x (Å)	y (Å)
N1	-1.089	1.576
C2	-2.259	0.838
C3	-1.955	-0.519
C4	0.414	-1.711
C5	1.792	-1.429
C6	2.274	-0.083
C7	1.389	1.011
C8	0.000	0.721
C9	-0.508	-0.623
H10	-1.037	2.587
H11	-3.227	1.338
H12	-2.675	-1.335
H13	0.056	-2.744
H14	2.512	-2.252
H15	3.352	0.101
H16	1.760	2.040

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3838	2.2674	3.6142	4.1626	3.7495	2.5408	1.3841	2.2743	1.0123	2.1520	3.3150	4.4687	5.2553	4.6794	2.8862
C2	1.3838		1.3914	3.6942	4.6425	4.6260	3.6521	2.2624	2.2805	2.1338	1.0893	2.2126	4.2652	5.6845	5.6598	4.1951
C3	2.2674	1.3914		2.6519	3.8555	4.2513	3.6772	2.3153	1.4500	3.2393	2.2513	1.0878	2.9986	4.7907	5.3431	4.5110
C4	3.6142	3.6942	2.6519		1.4062	2.4718	2.8913	2.4672	1.4266	4.5363	4.7493	3.1118	1.0929	2.1660	3.4516	3.9847
C5	4.1626	4.6425	3.8555	1.4062		1.4299	2.4732	2.7990	2.4375	4.9121	5.7313	4.4676	2.1773	1.0936	2.1851	3.4687
C6	3.7495	4.6260	4.2513	2.4718	1.4299		1.4074	2.4120	2.8345	4.2530	5.6818	5.1047	3.4638	2.1827	1.0936	2.1837
C7	2.5408	3.6521	3.6772	2.8913	2.4732	1.4074		1.4186	2.5040	2.8922	4.6275	4.6920	3.9841	3.4514	2.1643	1.0934
C8	1.3841	2.2624	2.3153	2.4672	2.7990	2.4120	1.4186		1.4372	2.1344	3.2857	3.3737	3.4652	3.8923	3.4091	2.1991
C9	2.2743	2.2805	1.4500	1.4266	2.4375	2.8345	2.5040	1.4372		3.2532	3.3521	2.2802	2.1944	3.4315	3.9280	3.4980
H10	1.0123	2.1338	3.2393	4.5363	4.9121	4.2530	2.8922	2.1344	3.2532		2.5220	4.2503	5.4415	6.0008	5.0441	2.8498
H11	2.1520	1.0893	2.2513	4.7493	5.7313	5.6818	4.6275	3.2857	3.3521	2.5220		2.7292	5.2382	6.7693	6.6948	5.0366
H12	3.3150	2.2126	1.0878	3.1118	4.4676	5.1047	4.6920	3.3737	2.2802	4.2503	2.7292		3.0729	5.2667	6.1955	5.5727
H13	4.4687	4.2652	2.9986	1.0929	2.1773	3.4638	3.9841	3.4652	2.1944	5.4415	5.2382	3.0729		2.5038	4.3535	5.0775
H14	5.2553	5.6845	4.7907	2.1660	1.0936	2.1827	3.4514	3.8923	3.4315	6.0008	6.7693	5.2667	2.5038		2.4989	4.3573
H15	4.6794	5.6598	5.3431	3.4516	2.1851	1.0936	2.1643	3.4091	3.9280	5.0441	6.6948	6.1955	4.3535	2.4989		2.5087
H16	2.8862	4.1951	4.5110	3.9847	3.4687	2.1837	1.0934	2.1991	3.4980	2.8498	5.0366	5.5727	5.0775	4.3573	2.5087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.575	N1	C2	H11	120.494
N1	C8	C7	130.063	N1	C8	C9	107.420
C2	N1	C8	109.643	C2	N1	H10	125.161
C2	C3	C9	106.740	C2	C3	H12	125.921
C3	C2	H11	129.931	C3	C9	C4	134.405
C3	C9	C8	106.623	C4	C5	C6	121.273
C4	C5	H14	119.577	C4	C9	C8	118.972
C5	C4	C9	118.738	C5	C4	H13	120.689
C5	C6	C7	121.310	C5	C6	H15	119.367
C6	C5	H14	119.149	C6	C7	C8	117.189
C6	C7	H16	121.154	C7	C6	H15	119.323
C7	C8	C9	122.517	C8	N1	H10	125.196
C8	C7	H16	121.657	C9	C3	H12	127.339
C9	C4	H13	120.573

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/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	0.277
2	C	-0.531
3	C	-0.240
4	C	0.099
5	C	-0.437
6	C	-0.323
7	C	-0.391
8	C	-0.776
9	C	0.124
10	H	0.334
11	H	0.296
12	H	0.349
13	H	0.328
14	H	0.293
15	H	0.289
16	H	0.308

	x	y	z	Total
	-0.823	2.095	0.000	2.251
CHELPG
AIM
ESP

	x	y	z
x	18.406	-1.587	0.000
y	-1.587	14.804	0.000
z	0.000	0.000	5.720

<r²>	224.576
(<r²>)^1/2	14.986

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/CEP-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)