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	hartrees
Energy at 0K	-361.761414
Energy at 298.15K	-361.769472
HF Energy	-361.761414
Nuclear repulsion energy	401.481681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3519	65.06
2	A'	3214	3152	0.79
3	A'	3195	3135	0.55
4	A'	3144	3084	11.90
5	A'	3133	3073	19.58
6	A'	3122	3063	1.65
7	A'	3117	3058	1.99
8	A'	1678	1646	2.05
9	A'	1628	1597	2.48
10	A'	1557	1527	5.36
11	A'	1518	1490	7.34
12	A'	1500	1472	12.23
13	A'	1456	1428	5.74
14	A'	1415	1388	43.74
15	A'	1356	1330	8.72
16	A'	1307	1282	3.13
17	A'	1239	1216	9.46
18	A'	1212	1189	3.43
19	A'	1143	1121	0.65
20	A'	1124	1102	1.27
21	A'	1099	1078	21.99
22	A'	1062	1042	5.14
23	A'	1031	1012	5.51
24	A'	893	876	6.13
25	A'	865	848	0.42
26	A'	771	757	2.06
27	A'	603	591	1.17
28	A'	541	531	0.10
29	A'	392	384	3.54
30	A"	928	910	0.08
31	A"	882	865	2.50
32	A"	836	820	4.12
33	A"	814	798	3.25
34	A"	766	752	1.95
35	A"	727	713	81.06
36	A"	702	688	32.23
37	A"	612	600	6.92
38	A"	576	565	0.67
39	A"	437	429	43.56
40	A"	418	410	41.10
41	A"	244	239	0.16
42	A"	215	211	9.10

Atom	x (Å)	y (Å)
N1	-1.085	1.547
C2	-2.237	0.802
C3	-1.918	-0.530
C4	0.421	-1.674
C5	1.775	-1.390
C6	2.240	-0.066
C7	1.361	1.003
C8	0.000	0.713
C9	-0.497	-0.618
H10	-1.042	2.563
H11	-3.212	1.290
H12	-2.625	-1.359
H13	0.067	-2.712
H14	2.500	-2.212
H15	3.319	0.125
H16	1.723	2.038

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3715	2.2368	3.5558	4.0995	3.6963	2.5057	1.3688	2.2434	1.0169	2.1424	3.2883	4.4117	5.1940	4.6279	2.8514
C2	1.3715		1.3697	3.6331	4.5721	4.5611	3.6036	2.2391	2.2467	2.1278	1.0903	2.1956	4.2023	5.6146	5.5972	4.1489
C3	2.2368	1.3697		2.6037	3.7915	4.1837	3.6190	2.2850	1.4238	3.2138	2.2333	1.0901	2.9498	4.7268	5.2773	4.4552
C4	3.5558	3.6331	2.6037		1.3836	2.4282	2.8378	2.4239	1.3991	4.4822	4.6892	3.0626	1.0962	2.1472	3.4114	3.9341
C5	4.0995	4.5721	3.7915	1.3836		1.4031	2.4289	2.7518	2.3992	4.8536	5.6619	4.4005	2.1596	1.0956	2.1634	3.4283
C6	3.6963	4.5611	4.1837	2.4282	1.4031		1.3849	2.3719	2.7921	4.2052	5.6189	5.0344	3.4237	2.1608	1.0954	2.1668
C7	2.5057	3.6036	3.6190	2.8378	2.4289	1.3849		1.3913	2.4655	2.8642	4.5821	4.6334	3.9339	3.4107	2.1459	1.0963
C8	1.3688	2.2391	2.2850	2.4239	2.7518	2.3719	1.3913		1.4206	2.1230	3.2639	3.3443	3.4253	3.8472	3.3704	2.1738
C9	2.2434	2.2467	1.4238	1.3991	2.3992	2.7921	2.4655	1.4206		3.2271	3.3192	2.2539	2.1683	3.3938	3.8873	3.4616
H10	1.0169	2.1278	3.2138	4.4822	4.8536	4.2052	2.8642	2.1230	3.2271		2.5160	4.2290	5.3897	5.9443	4.9955	2.8146
H11	2.1424	1.0903	2.2333	4.6892	5.6619	5.6189	4.5821	3.2639	3.3192	2.5160		2.7132	5.1740	6.7001	6.6343	4.9921
H12	3.2883	2.1956	1.0901	3.0626	4.4005	5.0344	4.6334	3.3443	2.2539	4.2290	2.7132		3.0133	5.1957	6.1267	5.5180
H13	4.4117	4.2023	2.9498	1.0962	2.1596	3.4237	3.9339	3.4253	2.1683	5.3897	5.1740	3.0133		2.4837	4.3156	5.0302
H14	5.1940	5.6146	4.7268	2.1472	1.0956	2.1608	3.4107	3.8472	3.3938	5.9443	6.7001	5.1957	2.4837		2.4764	4.3198
H15	4.6279	5.5972	5.2773	3.4114	2.1634	1.0954	2.1459	3.3704	3.8873	4.9955	6.6343	6.1267	4.3156	2.4764		2.4906
H16	2.8514	4.1489	4.4552	3.9341	3.4283	2.1668	1.0963	2.1738	3.4616	2.8146	4.9921	5.5180	5.0302	4.3198	2.4906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.374	N1	C2	H11	120.550
N1	C8	C7	130.420	N1	C8	C9	107.065
C2	N1	C8	109.600	C2	N1	H10	125.326
C2	C3	C9	107.062	C2	C3	H12	126.021
C3	C2	H11	130.076	C3	C9	C4	134.548
C3	C9	C8	106.899	C4	C5	C6	121.227
C4	C5	H14	119.568	C4	C9	C8	118.553
C5	C4	C9	119.125	C5	C4	H13	120.686
C5	C6	C7	121.197	C5	C6	H15	119.455
C6	C5	H14	119.205	C6	C7	C8	117.381
C6	C7	H16	121.250	C7	C6	H15	119.348
C7	C8	C9	122.516	C8	N1	H10	125.074
C8	C7	H16	121.369	C9	C3	H12	126.917
C9	C4	H13	120.188

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: SVWN/6-31G*

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	-0.657
2	C	-0.002
3	C	-0.244
4	C	-0.230
5	C	-0.163
6	C	-0.188
7	C	-0.165
8	C	0.275
9	C	0.130
10	H	0.343
11	H	0.173
12	H	0.153
13	H	0.147
14	H	0.142
15	H	0.144
16	H	0.142

	x	y	z	Total
	-0.925	2.099	0.000	2.294
CHELPG
AIM
ESP

	x	y	z
x	18.177	-1.473	0.000
y	-1.473	14.533	0.000
z	0.000	0.000	4.425

<r²>	279.959
(<r²>)^1/2	16.732

All results from a given calculation for C8H7N (Indole)

using model chemistry: SVWN/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)