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	hartrees
Energy at 0K	-59.180474
Energy at 298.15K	-59.188966
HF Energy	-59.180474
Nuclear repulsion energy	197.878061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3705	53.73
2	A'	3273	3273	8.45
3	A'	3248	3248	1.89
4	A'	3204	3204	27.61
5	A'	3190	3190	47.70
6	A'	3177	3177	6.12
7	A'	3168	3168	0.71
8	A'	1673	1673	2.50
9	A'	1631	1631	1.34
10	A'	1553	1553	9.10
11	A'	1523	1523	3.87
12	A'	1491	1491	34.12
13	A'	1456	1456	11.25
14	A'	1398	1398	42.05
15	A'	1384	1384	5.53
16	A'	1312	1312	4.53
17	A'	1276	1276	10.51
18	A'	1238	1238	5.85
19	A'	1182	1182	1.08
20	A'	1150	1150	2.74
21	A'	1119	1119	29.85
22	A'	1092	1092	7.81
23	A'	1031	1031	7.25
24	A'	907	907	5.88
25	A'	880	880	0.93
26	A'	765	765	2.01
27	A'	608	608	1.32
28	A'	543	543	0.06
29	A'	393	393	4.36
30	A"	1015	1015	1.01
31	A"	980	980	8.45
32	A"	941	941	4.58
33	A"	891	891	0.39
34	A"	804	804	65.56
35	A"	781	781	90.42
36	A"	760	760	7.43
37	A"	624	624	21.18
38	A"	584	584	4.43
39	A"	562	562	83.75
40	A"	438	438	11.66
41	A"	251	251	0.58
42	A"	222	222	8.62

Atom	x (Å)	y (Å)
N1	-1.105	1.571
C2	-2.273	0.807
C3	-1.944	-0.537
C4	0.430	-1.695
C5	1.801	-1.408
C6	2.271	-0.065
C7	1.379	1.016
C8	0.000	0.720
C9	-0.497	-0.623
H10	-1.066	2.576
H11	-3.245	1.280
H12	-2.641	-1.364
H13	0.080	-2.725
H14	2.521	-2.223
H15	3.341	0.125
H16	1.742	2.041

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3953	2.2688	3.6083	4.1611	3.7511	2.5452	1.3942	2.2764	1.0061	2.1595	3.3120	4.4561	5.2474	4.6754	2.8851
C2	1.3953		1.3842	3.6829	4.6367	4.6265	3.6578	2.2744	2.2799	2.1412	1.0812	2.2018	4.2440	5.6706	5.6554	4.1998
C3	2.2688	1.3842		2.6405	3.8440	4.2408	3.6679	2.3151	1.4488	3.2347	2.2356	1.0811	2.9801	4.7717	5.3264	4.4978
C4	3.6083	3.6829	2.6405		1.4006	2.4591	2.8725	2.4534	1.4171	4.5255	4.7282	3.0882	1.0875	2.1565	3.4340	3.9600
C5	4.1611	4.6367	3.8440	1.4006		1.4232	2.4605	2.7880	2.4282	4.9084	5.7170	4.4414	2.1663	1.0873	2.1739	3.4500
C6	3.7511	4.6265	4.2408	2.4591	1.4232		1.4013	2.4028	2.8238	4.2557	5.6774	5.0804	3.4458	2.1724	1.0874	2.1717
C7	2.5452	3.6578	3.6679	2.8725	2.4605	1.4013		1.4104	2.4915	2.9007	4.6315	4.6714	3.9599	3.4342	2.1550	1.0875
C8	1.3942	2.2744	2.3151	2.4534	2.7880	2.4028	1.4104		1.4326	2.1402	3.2928	3.3640	3.4462	3.8751	3.3940	2.1859
C9	2.2764	2.2799	1.4488	1.4171	2.4282	2.8238	2.4915	1.4326		3.2494	3.3426	2.2678	2.1797	3.4156	3.9110	3.4802
H10	1.0061	2.1412	3.2347	4.5255	4.9084	4.2557	2.9007	2.1402	3.2494		2.5346	4.2427	5.4235	5.9913	5.0433	2.8584
H11	2.1595	1.0812	2.2356	4.7282	5.7170	5.6774	4.6315	3.2928	3.3426	2.5346		2.7124	5.2057	6.7463	6.6868	5.0441
H12	3.3120	2.2018	1.0811	3.0882	4.4414	5.0804	4.6714	3.3640	2.2678	4.2427	2.7124		3.0425	5.2322	6.1647	5.5496
H13	4.4561	4.2440	2.9801	1.0875	2.1663	3.4458	3.9599	3.4462	2.1797	5.4235	5.2057	3.0425		2.4913	4.3311	5.0474
H14	5.2474	5.6706	4.7717	2.1565	1.0873	2.1724	3.4342	3.8751	3.4156	5.9913	6.7463	5.2322	2.4913		2.4876	4.3348
H15	4.6754	5.6554	5.3264	3.4340	2.1739	1.0874	2.1550	3.3940	3.9110	5.0433	6.6868	6.1647	4.3311	2.4876		2.4962
H16	2.8851	4.1998	4.4978	3.9600	3.4500	2.1717	1.0875	2.1859	3.4802	2.8584	5.0441	5.5496	5.0474	4.3348	2.4962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.422	N1	C2	H11	120.856
N1	C8	C7	130.321	N1	C8	C9	107.271
C2	N1	C8	109.241	C2	N1	H10	125.376
C2	C3	C9	107.146	C2	C3	H12	126.091
C3	C2	H11	129.722	C3	C9	C4	134.240
C3	C9	C8	106.920	C4	C5	C6	121.116
C4	C5	H14	119.646	C4	C9	C8	118.840
C5	C4	C9	119.031	C5	C4	H13	120.557
C5	C6	C7	121.180	C5	C6	H15	119.370
C6	C5	H14	119.238	C6	C7	C8	117.425
C6	C7	H16	121.007	C7	C6	H15	119.450
C7	C8	C9	122.408	C8	N1	H10	125.383
C8	C7	H16	121.567	C9	C3	H12	126.763
C9	C4	H13	120.412

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/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	-0.278
2	C	-0.180
3	C	-0.133
4	C	-0.213
5	C	-0.211
6	C	-0.131
7	C	-0.201
8	C	-0.052
9	C	0.072
10	H	0.328
11	H	0.182
12	H	0.193
13	H	0.177
14	H	0.142
15	H	0.141
16	H	0.165

	x	y	z	Total
	-0.850	2.075	0.000	2.242
CHELPG
AIM
ESP

	x	y	z
x	18.498	-1.490	0.000
y	-1.490	14.994	0.000
z	0.000	0.000	6.115

<r²>	224.439
(<r²>)^1/2	14.981

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/CEP-121G

States and conformations

All results from a given calculation for C₈H₇N (Indole)