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	hartrees
Energy at 0K	-363.803917
Energy at 298.15K	-363.812209
HF Energy	-363.803917
Nuclear repulsion energy	401.974896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3694	3552	69.38
2	A'	3264	3138	2.75
3	A'	3245	3120	0.90
4	A'	3199	3076	16.29
5	A'	3187	3065	28.25
6	A'	3177	3055	2.96
7	A'	3170	3048	1.14
8	A'	1672	1608	2.44
9	A'	1630	1567	1.48
10	A'	1559	1499	6.23
11	A'	1532	1473	3.10
12	A'	1490	1432	22.48
13	A'	1456	1400	13.17
14	A'	1386	1333	21.57
15	A'	1381	1328	16.60
16	A'	1308	1258	12.34
17	A'	1270	1221	9.42
18	A'	1229	1182	2.97
19	A'	1172	1127	1.03
20	A'	1145	1101	0.19
21	A'	1113	1071	25.32
22	A'	1090	1049	4.85
23	A'	1040	1000	6.31
24	A'	912	877	6.30
25	A'	888	854	0.37
26	A'	778	748	2.51
27	A'	616	592	1.16
28	A'	551	530	0.05
29	A'	404	388	4.19
30	A"	984	946	0.04
31	A"	945	909	2.10
32	A"	872	838	2.66
33	A"	860	827	0.48
34	A"	784	754	14.84
35	A"	755	726	84.83
36	A"	731	703	29.55
37	A"	621	597	6.42
38	A"	589	566	0.64
39	A"	432	416	0.83
40	A"	410	394	66.66
41	A"	246	237	0.13
42	A"	215	207	10.46

Atom	x (Å)	y (Å)
N1	-1.088	1.549
C2	-2.239	0.798
C3	-1.920	-0.528
C4	0.423	-1.673
C5	1.775	-1.390
C6	2.240	-0.066
C7	1.362	1.001
C8	0.000	0.713
C9	-0.493	-0.615
H10	-1.052	2.551
H11	-3.204	1.277
H12	-2.622	-1.346
H13	0.076	-2.699
H14	2.493	-2.201
H15	3.306	0.122
H16	1.724	2.022

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3738	2.2370	3.5586	4.1027	3.6987	2.5103	1.3720	2.2441	1.0028	2.1337	3.2757	4.4046	5.1849	4.6199	2.8514
C2	1.3738		1.3638	3.6323	4.5713	4.5610	3.6063	2.2402	2.2463	2.1168	1.0780	2.1779	4.1940	5.6020	5.5859	4.1473
C3	2.2370	1.3638		2.6082	3.7940	4.1851	3.6205	2.2858	1.4300	3.1988	2.2156	1.0777	2.9493	4.7193	5.2664	4.4476
C4	3.5586	3.6323	2.6082		1.3806	2.4250	2.8340	2.4230	1.3994	4.4739	4.6761	3.0626	1.0836	2.1357	3.3961	3.9176
C5	4.1027	4.5713	3.7940	1.3806		1.4032	2.4267	2.7518	2.3962	4.8497	5.6487	4.3967	2.1448	1.0832	2.1524	3.4131
C6	3.6987	4.5610	4.1851	2.4250	1.4032		1.3818	2.3713	2.7868	4.2048	5.6073	5.0269	3.4081	2.1500	1.0831	2.1515
C7	2.5103	3.6063	3.6205	2.8340	2.4267	1.3818		1.3922	2.4599	2.8682	4.5746	4.6235	3.9175	3.3961	2.1337	1.0837
C8	1.3720	2.2402	2.2858	2.4230	2.7518	2.3713	1.3922		1.4162	2.1176	3.2536	3.3333	3.4129	3.8347	3.3586	2.1650
C9	2.2441	2.2463	1.4300	1.3994	2.3962	2.7868	2.4599	1.4162		3.2148	3.3068	2.2510	2.1604	3.3806	3.8697	3.4452
H10	1.0028	2.1168	3.1988	4.4739	4.8497	4.2048	2.8682	2.1176	3.2148		2.5012	4.2011	5.3698	5.9282	4.9888	2.8252
H11	2.1337	1.0780	2.2156	4.6761	5.6487	5.6073	4.5746	3.2536	3.3068	2.5012		2.6872	5.1550	6.6752	6.6122	4.9841
H12	3.2757	2.1779	1.0777	3.0626	4.3967	5.0269	4.6235	3.3333	2.2510	4.2011	2.6872		3.0181	5.1855	6.1070	5.4981
H13	4.4046	4.1940	2.9493	1.0836	2.1448	3.4081	3.9175	3.4129	2.1604	5.3698	5.1550	3.0181		2.4677	4.2891	5.0012
H14	5.1849	5.6020	4.7193	2.1357	1.0832	2.1500	3.3961	3.8347	3.3806	5.9282	6.6752	5.1855	2.4677		2.4618	4.2932
H15	4.6199	5.5859	5.2664	3.3961	2.1524	1.0831	2.1337	3.3586	3.8697	4.9888	6.6122	6.1070	4.2891	2.4618		2.4729
H16	2.8514	4.1473	4.4476	3.9176	3.4131	2.1515	1.0837	2.1650	3.4452	2.8252	4.9841	5.4981	5.0012	4.2932	2.4729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.596	N1	C2	H11	120.491
N1	C8	C7	130.507	N1	C8	C9	107.186
C2	N1	C8	109.349	C2	N1	H10	125.191
C2	C3	C9	107.011	C2	C3	H12	125.855
C3	C2	H11	129.913	C3	C9	C4	134.382
C3	C9	C8	106.859	C4	C5	C6	121.166
C4	C5	H14	119.696	C4	C9	C8	118.759
C5	C4	C9	119.068	C5	C4	H13	120.528
C5	C6	C7	121.220	C5	C6	H15	119.364
C6	C5	H14	119.138	C6	C7	C8	117.480
C6	C7	H16	121.059	C7	C6	H15	119.416
C7	C8	C9	122.307	C8	N1	H10	125.460
C8	C7	H16	121.462	C9	C3	H12	127.134
C9	C4	H13	120.404

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3PW91/cc-pVTZ

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	-0.065
2	C	-0.077
3	C	-0.233
4	C	-0.135
5	C	-0.130
6	C	-0.115
7	C	-0.181
8	C	0.067
9	C	0.124
10	H	0.142
11	H	0.115
12	H	0.102
13	H	0.096
14	H	0.100
15	H	0.104
16	H	0.086

	x	y	z	Total
	-0.910	2.003	0.000	2.201
CHELPG
AIM
ESP

	x	y	z
x	19.131	-1.533	0.000
y	-1.533	15.427	0.000
z	0.000	0.000	6.898

<r²>	280.095
(<r²>)^1/2	16.736

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)