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	hartrees
Energy at 0K	-363.709595
Energy at 298.15K	-363.717880
HF Energy	-363.709595
Nuclear repulsion energy	400.988985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3698	3543	71.36
2	A'	3285	3146	2.28
3	A'	3264	3126	0.92
4	A'	3220	3084	15.26
5	A'	3208	3073	27.15
6	A'	3196	3062	2.89
7	A'	3190	3056	1.38
8	A'	1683	1612	2.81
9	A'	1641	1572	0.72
10	A'	1566	1500	11.25
11	A'	1528	1463	5.29
12	A'	1490	1428	21.39
13	A'	1460	1399	8.42
14	A'	1403	1344	39.16
15	A'	1371	1314	8.10
16	A'	1309	1254	10.33
17	A'	1257	1204	8.12
18	A'	1223	1172	2.86
19	A'	1160	1111	0.83
20	A'	1137	1089	0.51
21	A'	1109	1063	26.00
22	A'	1082	1036	3.13
23	A'	1038	994	6.59
24	A'	905	867	5.39
25	A'	876	839	0.47
26	A'	774	742	2.74
27	A'	606	580	1.17
28	A'	543	520	0.07
29	A'	392	375	4.18
30	A"	980	938	0.00
31	A"	941	901	1.90
32	A"	863	827	1.44
33	A"	856	820	0.06
34	A"	788	755	8.70
35	A"	749	718	102.37
36	A"	726	696	25.96
37	A"	619	593	9.05
38	A"	586	561	0.72
39	A"	449	430	39.73
40	A"	429	411	27.15
41	A"	245	235	0.21
42	A"	217	208	9.36

Atom	x (Å)	y (Å)
N1	-1.087	1.552
C2	-2.242	0.804
C3	-1.925	-0.527
C4	0.422	-1.679
C5	1.777	-1.396
C6	2.244	-0.068
C7	1.366	1.003
C8	0.000	0.713
C9	-0.495	-0.615
H10	-1.048	2.557
H11	-3.211	1.289
H12	-2.632	-1.348
H13	0.071	-2.709
H14	2.498	-2.212
H15	3.317	0.120
H16	1.730	2.029

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3751	2.2414	3.5658	4.1106	3.7049	2.5140	1.3738	2.2467	1.0057	2.1394	3.2855	4.4159	5.1984	4.6312	2.8579
C2	1.3751		1.3685	3.6412	4.5817	4.5700	3.6130	2.2435	2.2509	2.1203	1.0837	2.1872	4.2062	5.6181	5.6003	4.1564
C3	2.2414	1.3685		2.6140	3.8027	4.1946	3.6293	2.2896	1.4329	3.2062	2.2253	1.0834	2.9571	4.7333	5.2815	4.4604
C4	3.5658	3.6412	2.6140		1.3846	2.4323	2.8432	2.4281	1.4039	4.4834	4.6907	3.0719	1.0889	2.1440	3.4084	3.9321
C5	4.1106	4.5817	3.8027	1.3846		1.4077	2.4342	2.7576	2.4023	4.8588	5.6647	4.4097	2.1535	1.0887	2.1608	3.4256
C6	3.7049	4.5700	4.1946	2.4323	1.4077		1.3855	2.3763	2.7932	4.2110	5.6214	5.0418	3.4208	2.1583	1.0888	2.1595
C7	2.5140	3.6130	3.6293	2.8432	2.4342	1.3855		1.3965	2.4660	2.8709	4.5855	4.6381	3.9320	3.4083	2.1414	1.0889
C8	1.3738	2.2435	2.2896	2.4281	2.7576	2.3763	1.3965		1.4169	2.1214	3.2621	3.3427	3.4226	3.8461	3.3693	2.1743
C9	2.2467	2.2509	1.4329	1.4039	2.4023	2.7932	2.4660	1.4169		3.2200	3.3171	2.2596	2.1691	3.3923	3.8818	3.4560
H10	1.0057	2.1203	3.2062	4.4834	4.8588	4.2110	2.8709	2.1214	3.2200		2.5066	4.2137	5.3838	5.9428	4.9991	2.8281
H11	2.1394	1.0837	2.2253	4.6907	5.6647	5.6214	4.5855	3.2621	3.3171	2.5066		2.6996	5.1726	6.6970	6.6313	4.9960
H12	3.2855	2.1872	1.0834	3.0719	4.4097	5.0418	4.6381	3.3427	2.2596	4.2137	2.6996		3.0265	5.2030	6.1275	5.5168
H13	4.4159	4.2062	2.9571	1.0889	2.1535	3.4208	3.9320	3.4226	2.1691	5.3838	5.1726	3.0265		2.4785	4.3063	5.0209
H14	5.1984	5.6181	4.7333	2.1440	1.0887	2.1583	3.4083	3.8461	3.3923	5.9428	6.6970	5.2030	2.4785		2.4710	4.3098
H15	4.6312	5.6003	5.2815	3.4084	2.1608	1.0888	2.1414	3.3693	3.8818	4.9991	6.6313	6.1275	4.3063	2.4710		2.4823
H16	2.8579	4.1564	4.4604	3.9321	3.4256	2.1595	1.0889	2.1743	3.4560	2.8281	4.9960	5.5168	5.0209	4.3098	2.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.559	N1	C2	H11	120.479
N1	C8	C7	130.324	N1	C8	C9	107.228
C2	N1	C8	109.399	C2	N1	H10	125.174
C2	C3	C9	106.903	C2	C3	H12	125.864
C3	C2	H11	129.962	C3	C9	C4	134.278
C3	C9	C8	106.910	C4	C5	C6	121.167
C4	C5	H14	119.714	C4	C9	C8	118.812
C5	C4	C9	118.971	C5	C4	H13	120.596
C5	C6	C7	121.261	C5	C6	H15	119.344
C6	C5	H14	119.119	C6	C7	C8	117.341
C6	C7	H16	121.099	C7	C6	H15	119.394
C7	C8	C9	122.448	C8	N1	H10	125.426
C8	C7	H16	121.560	C9	C3	H12	127.233
C9	C4	H13	120.432

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/aug-cc-pVDZ

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	-0.312
2	C	0.273
3	C	0.970
4	C	1.106
5	C	0.554
6	C	0.393
7	C	0.936
8	C	-0.158
9	C	0.442
10	H	-0.166
11	H	-0.539
12	H	-0.635
13	H	-0.702
14	H	-0.703
15	H	-0.695
16	H	-0.763

	x	y	z	Total
	-0.882	1.955	0.000	2.145
CHELPG
AIM
ESP

	x	y	z
x	20.246	-1.587	-0.000
y	-1.587	16.342	0.000
z	-0.000	0.000	8.720

<r²>	281.670
(<r²>)^1/2	16.783

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)