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	hartrees
Energy at 0K	-363.951574
Energy at 298.15K	-363.959874
HF Energy	-363.951574
Nuclear repulsion energy	401.296068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3551	67.78
2	A'	3255	3149	1.96
3	A'	3236	3131	1.36
4	A'	3189	3086	15.99
5	A'	3178	3075	27.70
6	A'	3167	3064	2.80
7	A'	3161	3058	1.75
8	A'	1655	1602	3.02
9	A'	1615	1562	0.88
10	A'	1548	1498	6.48
11	A'	1525	1476	2.05
12	A'	1481	1433	21.05
13	A'	1441	1394	16.70
14	A'	1386	1341	6.78
15	A'	1362	1318	22.27
16	A'	1296	1254	20.40
17	A'	1269	1228	10.01
18	A'	1224	1184	3.12
19	A'	1174	1136	1.34
20	A'	1142	1105	0.15
21	A'	1108	1072	23.26
22	A'	1087	1052	8.87
23	A'	1033	1000	6.85
24	A'	912	882	6.56
25	A'	889	860	0.36
26	A'	776	750	2.26
27	A'	619	598	1.15
28	A'	552	534	0.09
29	A'	404	391	4.31
30	A"	991	958	0.02
31	A"	951	920	2.08
32	A"	880	852	2.00
33	A"	865	837	0.36
34	A"	788	763	13.05
35	A"	759	734	93.50
36	A"	733	709	28.12
37	A"	620	600	6.94
38	A"	589	570	0.62
39	A"	435	421	1.32
40	A"	408	395	68.03
41	A"	246	238	0.14
42	A"	214	207	10.80

Atom	x (Å)	y (Å)
N1	-1.090	1.556
C2	-2.244	0.801
C3	-1.927	-0.525
C4	0.424	-1.677
C5	1.778	-1.397
C6	2.245	-0.069
C7	1.367	1.000
C8	0.000	0.713
C9	-0.491	-0.614
H10	-1.053	2.558
H11	-3.209	1.279
H12	-2.625	-1.344
H13	0.073	-2.701
H14	2.494	-2.207
H15	3.310	0.117
H16	1.728	2.020

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3799	2.2435	3.5700	4.1162	3.7093	2.5189	1.3777	2.2512	1.0029	2.1375	3.2818	4.4130	5.1969	4.6293	2.8561
C2	1.3799		1.3634	3.6412	4.5832	4.5725	3.6168	2.2460	2.2529	2.1235	1.0770	2.1784	4.1989	5.6125	5.5965	4.1557
C3	2.2435	1.3634		2.6176	3.8054	4.1963	3.6297	2.2904	1.4386	3.2051	2.2138	1.0764	2.9551	4.7300	5.2762	4.4541
C4	3.5700	3.6412	2.6176		1.3822	2.4293	2.8382	2.4275	1.4025	4.4856	4.6838	3.0672	1.0822	2.1371	3.3987	3.9205
C5	4.1162	4.5832	3.8054	1.3822		1.4081	2.4320	2.7592	2.3997	4.8641	5.6595	4.4030	2.1457	1.0815	2.1549	3.4176
C6	3.7093	4.5725	4.1963	2.4293	1.4081		1.3830	2.3771	2.7893	4.2164	5.6180	5.0341	3.4122	2.1528	1.0817	2.1517
C7	2.5189	3.6168	3.6297	2.8382	2.4320	1.3830		1.3968	2.4608	2.8785	4.5847	4.6295	3.9204	3.3994	2.1342	1.0823
C8	1.3777	2.2460	2.2904	2.4275	2.7592	2.3771	1.3968		1.4148	2.1246	3.2587	3.3353	3.4148	3.8405	3.3635	2.1669
C9	2.2512	2.2529	1.4386	1.4025	2.3997	2.7893	2.4608	1.4148		3.2217	3.3126	2.2559	2.1619	3.3836	3.8708	3.4442
H10	1.0029	2.1235	3.2051	4.4856	4.8641	4.2164	2.8785	2.1246	3.2217		2.5070	4.2074	5.3786	5.9409	4.9998	2.8332
H11	2.1375	1.0770	2.2138	4.6838	5.6595	5.6180	4.5847	3.2587	3.3126	2.5070		2.6876	5.1589	6.6845	6.6221	4.9929
H12	3.2818	2.1784	1.0764	3.0672	4.4030	5.0341	4.6295	3.3353	2.2559	4.2074	2.6876		3.0202	5.1916	6.1128	5.5020
H13	4.4130	4.1989	2.9551	1.0822	2.1457	3.4122	3.9204	3.4148	2.1619	5.3786	5.1589	3.0202		2.4708	4.2920	5.0026
H14	5.1969	5.6125	4.7300	2.1371	1.0815	2.1528	3.3994	3.8405	3.3836	5.9409	6.6845	5.1916	2.4708		2.4637	4.2960
H15	4.6293	5.5965	5.2762	3.3987	2.1549	1.0817	2.1342	3.3635	3.8708	4.9998	6.6221	6.1128	4.2920	2.4637		2.4743
H16	2.8561	4.1557	4.4541	3.9205	3.4176	2.1517	1.0823	2.1669	3.4442	2.8332	4.9929	5.5020	5.0026	4.2960	2.4743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.729	N1	C2	H11	120.414
N1	C8	C7	130.428	N1	C8	C9	107.431
C2	N1	C8	109.071	C2	N1	H10	125.296
C2	C3	C9	107.001	C2	C3	H12	126.063
C3	C2	H11	129.857	C3	C9	C4	134.233
C3	C9	C8	106.769	C4	C5	C6	121.059
C4	C5	H14	119.822	C4	C9	C8	118.998
C5	C4	C9	119.026	C5	C4	H13	120.590
C5	C6	C7	121.228	C5	C6	H15	119.294
C6	C5	H14	119.120	C6	C7	C8	117.549
C6	C7	H16	121.096	C7	C6	H15	119.478
C7	C8	C9	122.141	C8	N1	H10	125.633
C8	C7	H16	121.356	C9	C3	H12	126.936
C9	C4	H13	120.385

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYPultrafine/aug-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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	0.030
2	C	-0.633
3	C	-0.916
4	C	-0.886
5	C	-0.216
6	C	-0.345
7	C	-0.698
8	C	0.079
9	C	1.386
10	H	-0.059
11	H	0.627
12	H	0.288
13	H	0.288
14	H	0.383
15	H	0.361
16	H	0.311

	x	y	z	Total
	-0.884	1.916	0.000	2.110
CHELPG
AIM
ESP

	x	y	z
x	20.389	-1.603	0.000
y	-1.603	16.423	0.000
z	0.000	0.000	8.848

<r²>	281.711
(<r²>)^1/2	16.784

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)