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	hartrees
Energy at 0K	-363.612057
Energy at 298.15K	-363.620489
HF Energy	-363.612057
Nuclear repulsion energy	398.698047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3726	3726	67.70
2	A'	3327	3327	5.59
3	A'	3300	3300	1.27
4	A'	3253	3253	27.56
5	A'	3236	3236	39.56
6	A'	3222	3222	5.17
7	A'	3214	3214	0.57
8	A'	1694	1694	2.00
9	A'	1653	1653	1.02
10	A'	1573	1573	9.43
11	A'	1535	1535	3.13
12	A'	1506	1506	34.91
13	A'	1466	1466	5.72
14	A'	1416	1416	51.70
15	A'	1393	1393	7.73
16	A'	1325	1325	3.40
17	A'	1287	1287	12.43
18	A'	1251	1251	3.78
19	A'	1200	1200	0.86
20	A'	1163	1163	1.54
21	A'	1128	1128	32.70
22	A'	1099	1099	11.92
23	A'	1043	1043	8.41
24	A'	916	916	6.62
25	A'	889	889	0.93
26	A'	775	775	2.49
27	A'	615	615	1.42
28	A'	549	549	0.07
29	A'	396	396	4.66
30	A"	1023	1023	0.03
31	A"	984	984	5.64
32	A"	918	918	3.39
33	A"	895	895	1.19
34	A"	811	811	75.86
35	A"	785	785	118.24
36	A"	764	764	9.29
37	A"	624	624	14.72
38	A"	594	594	0.90
39	A"	556	556	93.31
40	A"	436	436	14.92
41	A"	252	252	0.57
42	A"	220	220	11.33

Atom	x (Å)	y (Å)
N1	-1.102	1.563
C2	-2.264	0.798
C3	-1.931	-0.539
C4	0.428	-1.686
C5	1.793	-1.399
C6	2.259	-0.062
C7	1.371	1.013
C8	0.000	0.718
C9	-0.493	-0.619
H10	-1.066	2.569
H11	-3.236	1.265
H12	-2.625	-1.364
H13	0.081	-2.713
H14	2.514	-2.210
H15	3.328	0.127
H16	1.734	2.036

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3911	2.2594	3.5911	4.1419	3.7337	2.5335	1.3887	2.2654	1.0070	2.1550	3.2996	4.4371	5.2260	4.6568	2.8749
C2	1.3911		1.3779	3.6632	4.6137	4.6045	3.6414	2.2654	2.2685	2.1382	1.0785	2.1922	4.2226	5.6462	5.6320	4.1850
C3	2.2594	1.3779		2.6232	3.8217	4.2172	3.6484	2.3038	1.4406	3.2263	2.2266	1.0783	2.9624	4.7488	5.3007	4.4786
C4	3.5911	3.6632	2.6232		1.3941	2.4469	2.8585	2.4415	1.4094	4.5099	4.7049	3.0702	1.0851	2.1507	3.4194	3.9438
C5	4.1419	4.6137	3.8217	1.3941		1.4159	2.4488	2.7743	2.4149	4.8911	5.6912	4.4178	2.1584	1.0851	2.1646	3.4356
C6	3.7337	4.6045	4.2172	2.4469	1.4159		1.3948	2.3903	2.8075	4.2409	5.6537	5.0547	3.4315	2.1623	1.0852	2.1631
C7	2.5335	3.6414	3.6484	2.8585	2.4488	1.3948		1.4024	2.4770	2.8917	4.6142	4.6495	3.9436	3.4194	2.1481	1.0853
C8	1.3887	2.2654	2.3038	2.4415	2.7743	2.3903	1.4024		1.4246	2.1364	3.2822	3.3504	3.4325	3.8591	3.3799	2.1778
C9	2.2654	2.2685	1.4406	1.4094	2.4149	2.8075	2.4770	1.4246		3.2394	3.3282	2.2589	2.1718	3.4017	3.8924	3.4646
H10	1.0070	2.1382	3.2263	4.5099	4.8911	4.2409	2.8917	2.1364	3.2394		2.5320	4.2311	5.4060	5.9715	5.0272	2.8502
H11	2.1550	1.0785	2.2266	4.7049	5.6912	5.6537	4.6142	3.2822	3.3282	2.5320		2.6992	5.1798	6.7188	6.6621	5.0295
H12	3.2996	2.1922	1.0783	3.0702	4.4178	5.0547	4.6495	3.3504	2.2589	4.2311	2.6992		3.0234	5.2082	6.1366	5.5279
H13	4.4371	4.2226	2.9624	1.0851	2.1584	3.4315	3.9436	3.4325	2.1718	5.4060	5.1798	3.0234		2.4852	4.3142	5.0289
H14	5.2260	5.6462	4.7488	2.1507	1.0851	2.1623	3.4194	3.8591	3.4017	5.9715	6.7188	5.2082	2.4852		2.4741	4.3167
H15	4.6568	5.6320	5.3007	3.4194	2.1646	1.0852	2.1481	3.3799	3.8924	5.0272	6.6621	6.1366	4.3142	2.4741		2.4870
H16	2.8749	4.1850	4.4786	3.9438	3.4356	2.1631	1.0853	2.1778	3.4646	2.8502	5.0295	5.5279	5.0289	4.3167	2.4870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.359	N1	C2	H11	121.004
N1	C8	C7	130.374	N1	C8	C9	107.259
C2	N1	C8	109.165	C2	N1	H10	125.395
C2	C3	C9	107.175	C2	C3	H12	125.945
C3	C2	H11	129.637	C3	C9	C4	133.982
C3	C9	C8	107.043	C4	C5	C6	121.095
C4	C5	H14	119.823	C4	C9	C8	118.975
C5	C4	C9	118.944	C5	C4	H13	120.547
C5	C6	C7	121.202	C5	C6	H15	119.286
C6	C5	H14	119.081	C6	C7	C8	117.416
C6	C7	H16	120.918	C7	C6	H15	119.511
C7	C8	C9	122.367	C8	N1	H10	125.440
C8	C7	H16	121.667	C9	C3	H12	126.880
C9	C4	H13	120.508

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/SDD

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	-0.474
2	C	-0.198
3	C	-0.382
4	C	-0.383
5	C	-0.251
6	C	-0.214
7	C	-0.334
8	C	0.245
9	C	0.261
10	H	0.324
11	H	0.249
12	H	0.252
13	H	0.236
14	H	0.222
15	H	0.222
16	H	0.227

	x	y	z	Total
	-0.795	2.006	0.000	2.157
CHELPG
AIM
ESP

	x	y	z
x	17.583	-1.501	0.000
y	-1.501	14.214	0.000
z	0.000	0.000	5.382

<r²>	283.930
(<r²>)^1/2	16.850

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/SDD

States and conformations

All results from a given calculation for C₈H₇N (Indole)