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	hartrees
Energy at 0K	-361.883881
Energy at 298.15K	-361.891948
HF Energy	-361.883881
Nuclear repulsion energy	402.684017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3542	81.76
2	A'	3197	3160	0.01
3	A'	3180	3143	0.92
4	A'	3130	3094	6.00
5	A'	3119	3083	12.17
6	A'	3109	3073	1.21
7	A'	3104	3068	1.57
8	A'	1658	1639	1.96
9	A'	1608	1589	2.22
10	A'	1535	1518	5.77
11	A'	1501	1484	4.40
12	A'	1477	1460	15.14
13	A'	1435	1419	6.41
14	A'	1391	1375	45.63
15	A'	1345	1329	10.86
16	A'	1293	1278	4.85
17	A'	1234	1220	8.27
18	A'	1206	1192	3.29
19	A'	1137	1124	0.73
20	A'	1116	1103	0.88
21	A'	1092	1079	27.65
22	A'	1054	1042	5.66
23	A'	1024	1012	9.24
24	A'	896	886	7.06
25	A'	870	860	0.61
26	A'	772	763	1.93
27	A'	607	600	1.39
28	A'	544	537	0.06
29	A'	396	391	4.13
30	A"	911	901	0.01
31	A"	873	863	1.62
32	A"	829	820	3.52
33	A"	810	801	0.21
34	A"	737	728	14.32
35	A"	717	709	107.91
36	A"	689	681	25.08
37	A"	607	600	8.35
38	A"	557	551	0.47
39	A"	439	434	62.31
40	A"	409	404	10.77
41	A"	237	234	0.33
42	A"	207	204	10.22

Atom	x (Å)	y (Å)
N1	-1.080	1.549
C2	-2.229	0.800
C3	-1.915	-0.525
C4	0.417	-1.670
C5	1.766	-1.391
C6	2.232	-0.070
C7	1.359	0.996
C8	0.000	0.710
C9	-0.491	-0.612
H10	-1.040	2.562
H11	-3.202	1.286
H12	-2.620	-1.352
H13	0.061	-2.703
H14	2.490	-2.209
H15	3.308	0.117
H16	1.724	2.026

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3708	2.2349	3.5504	4.0919	3.6866	2.5011	1.3676	2.2398	1.0139	2.1381	3.2837	4.4026	5.1830	4.6159	2.8450
C2	1.3708		1.3618	3.6207	4.5568	4.5452	3.5935	2.2308	2.2398	2.1252	1.0877	2.1877	4.1859	5.5967	5.5791	4.1390
C3	2.2349	1.3618		2.5986	3.7817	4.1718	3.6101	2.2784	1.4266	3.2080	2.2218	1.0868	2.9414	4.7156	5.2622	4.4442
C4	3.5504	3.6207	2.5986		1.3775	2.4196	2.8282	2.4168	1.3946	4.4759	4.6738	3.0537	1.0927	2.1410	3.3987	3.9210
C5	4.0919	4.5568	3.7817	1.3775		1.4008	2.4218	2.7448	2.3878	4.8473	5.6439	4.3860	2.1518	1.0920	2.1568	3.4176
C6	3.6866	4.5452	4.1718	2.4196	1.4008		1.3779	2.3644	2.7766	4.1986	5.6009	5.0182	3.4130	2.1546	1.0921	2.1569
C7	2.5011	3.5935	3.6101	2.8282	2.4218	1.3779		1.3890	2.4517	2.8642	4.5706	4.6200	3.9209	3.3989	2.1380	1.0929
C8	1.3676	2.2308	2.2784	2.4168	2.7448	2.3644	1.3890		1.4106	2.1235	3.2537	3.3338	3.4140	3.8365	3.3608	2.1693
C9	2.2398	2.2398	1.4266	1.3946	2.3878	2.7766	2.4517	1.4106		3.2210	3.3099	2.2534	2.1628	3.3814	3.8685	3.4453
H10	1.0139	2.1252	3.2080	4.4759	4.8473	4.1986	2.8642	2.1235	3.2210		2.5107	4.2206	5.3789	5.9342	4.9877	2.8152
H11	2.1381	1.0877	2.2218	4.6738	5.6439	5.6009	4.5706	3.2537	3.3099	2.5107		2.7019	5.1543	6.6794	6.6144	4.9818
H12	3.2837	2.1877	1.0868	3.0537	4.3860	5.0182	4.6200	3.3338	2.2534	4.2206	2.7019		3.0020	5.1805	6.1070	5.5030
H13	4.4026	4.1859	2.9414	1.0927	2.1518	3.4130	3.9209	3.4140	2.1628	5.3789	5.1543	3.0020		2.4784	4.3010	5.0137
H14	5.1830	5.5967	4.7156	2.1410	1.0920	2.1546	3.3989	3.8365	3.3814	5.9342	6.6794	5.1805	2.4784		2.4660	4.3040
H15	4.6159	5.5791	5.2622	3.3987	2.1568	1.0921	2.1380	3.3608	3.8685	4.9877	6.6144	6.1070	4.3010	2.4660		2.4806
H16	2.8450	4.1390	4.4442	3.9210	3.4176	2.1569	1.0929	2.1693	3.4453	2.8152	4.9818	5.5030	5.0137	4.3040	2.4806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.739	N1	C2	H11	120.399
N1	C8	C7	130.284	N1	C8	C9	107.450
C2	N1	C8	109.105	C2	N1	H10	125.378
C2	C3	C9	106.861	C2	C3	H12	126.247
C3	C2	H11	129.862	C3	C9	C4	134.174
C3	C9	C8	106.844	C4	C5	C6	121.126
C4	C5	H14	119.779	C4	C9	C8	118.982
C5	C4	C9	118.942	C5	C4	H13	120.740
C5	C6	C7	121.272	C5	C6	H15	119.281
C6	C5	H14	119.095	C6	C7	C8	117.412
C6	C7	H16	121.173	C7	C6	H15	119.447
C7	C8	C9	122.266	C8	N1	H10	125.517
C8	C7	H16	121.415	C9	C3	H12	126.892
C9	C4	H13	120.318

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: SVWN/TZVP

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	-0.186
2	C	-0.135
3	C	-0.113
4	C	-0.040
5	C	-0.158
6	C	-0.169
7	C	-0.067
8	C	-0.081
9	C	-0.180
10	H	0.262
11	H	0.157
12	H	0.151
13	H	0.132
14	H	0.141
15	H	0.138
16	H	0.147

	x	y	z	Total
	-0.917	2.091	0.000	2.283
CHELPG
AIM
ESP

	x	y	z
x	19.611	-1.565	0.000
y	-1.565	15.660	0.000
z	0.000	0.000	7.619

<r²>	279.369
(<r²>)^1/2	16.714

All results from a given calculation for C8H7N (Indole)

using model chemistry: SVWN/TZVP

States and conformations

All results from a given calculation for C₈H₇N (Indole)