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	hartrees
Energy at 0K	-363.414107
Energy at 298.15K	-363.422156
HF Energy	-363.022330
Nuclear repulsion energy	400.077850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3500	65.29
2	A'	3303	3135	5.06
3	A'	3283	3116	1.66
4	A'	3234	3070	24.92
5	A'	3222	3058	35.15
6	A'	3211	3048	2.47
7	A'	3205	3042	2.63
8	A'	1688	1602	3.09
9	A'	1644	1560	1.46
10	A'	1578	1498	5.39
11	A'	1549	1471	4.21
12	A'	1511	1434	25.26
13	A'	1478	1403	12.96
14	A'	1408	1337	28.38
15	A'	1402	1330	13.19
16	A'	1322	1255	9.64
17	A'	1287	1221	11.62
18	A'	1241	1178	3.15
19	A'	1196	1135	1.51
20	A'	1161	1102	1.17
21	A'	1126	1069	20.33
22	A'	1106	1049	6.31
23	A'	1048	994	3.81
24	A'	915	868	5.93
25	A'	892	846	0.40
26	A'	779	740	2.44
27	A'	619	588	1.03
28	A'	554	526	0.06
29	A'	403	382	3.81
30	A"	932	885	0.00
31	A"	901	855	0.71
32	A"	836	794	0.71
33	A"	824	782	3.22
34	A"	748	710	94.94
35	A"	736	698	11.75
36	A"	694	659	11.94
37	A"	609	578	4.00
38	A"	568	539	0.98
39	A"	422	400	2.51
40	A"	356	338	85.56
41	A"	241	229	0.32
42	A"	212	201	13.86

Atom	x (Å)	y (Å)
N1	-1.090	1.562
C2	-2.249	0.807
C3	-1.933	-0.526
C4	0.422	-1.684
C5	1.782	-1.405
C6	2.252	-0.072
C7	1.373	1.003
C8	0.000	0.715
C9	-0.495	-0.616
H10	-1.050	2.569
H11	-3.216	1.292
H12	-2.634	-1.348
H13	0.067	-2.711
H14	2.500	-2.219
H15	3.322	0.115
H16	1.736	2.027

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3832	2.2514	3.5810	4.1291	3.7205	2.5256	1.3805	2.2579	1.0077	2.1430	3.2942	4.4272	5.2140	4.6438	2.8640
C2	1.3832		1.3699	3.6527	4.5982	4.5869	3.6275	2.2513	2.2590	2.1311	1.0812	2.1892	4.2127	5.6316	5.6146	4.1677
C3	2.2514	1.3699		2.6245	3.8176	4.2101	3.6423	2.2971	1.4408	3.2181	2.2244	1.0806	2.9629	4.7455	5.2943	4.4697
C4	3.5810	3.6527	2.6245		1.3885	2.4396	2.8505	2.4360	1.4077	4.5006	4.6999	3.0746	1.0865	2.1459	3.4130	3.9371
C5	4.1291	4.5982	3.8176	1.3885		1.4136	2.4422	2.7692	2.4097	4.8796	5.6788	4.4166	2.1556	1.0857	2.1636	3.4322
C6	3.7205	4.5869	4.2101	2.4396	1.4136		1.3889	2.3859	2.8010	4.2286	5.6359	5.0507	3.4267	2.1616	1.0859	2.1616
C7	2.5256	3.6275	3.6423	2.8505	2.4422	1.3889		1.4026	2.4720	2.8850	4.5979	4.6459	3.9370	3.4136	2.1424	1.0866
C8	1.3805	2.2513	2.2971	2.4360	2.7692	2.3859	1.4026		1.4202	2.1307	3.2673	3.3460	3.4270	3.8547	3.3761	2.1759
C9	2.2579	2.2590	1.4408	1.4077	2.4097	2.8010	2.4720	1.4202		3.2330	3.3230	2.2609	2.1694	3.3971	3.8867	3.4589
H10	1.0077	2.1311	3.2181	4.5006	4.8796	4.2286	2.8850	2.1307	3.2330		2.5145	4.2250	5.3972	5.9606	5.0143	2.8381
H11	2.1430	1.0812	2.2244	4.6999	5.6788	5.6359	4.5979	3.2673	3.3230	2.5145		2.7028	5.1772	6.7080	6.6435	5.0062
H12	3.2942	2.1892	1.0806	3.0746	4.4166	5.0507	4.6459	3.3460	2.2609	4.2250	2.7028		3.0262	5.2077	6.1336	5.5217
H13	4.4272	4.2127	2.9629	1.0865	2.1556	3.4267	3.9370	3.4270	2.1694	5.3972	5.1772	3.0262		2.4819	4.3104	5.0236
H14	5.2140	5.6316	4.7455	2.1459	1.0857	2.1616	3.4136	3.8547	3.3971	5.9606	6.7080	5.2077	2.4819		2.4743	4.3145
H15	4.6438	5.6146	5.2943	3.4130	2.1636	1.0859	2.1424	3.3761	3.8867	5.0143	6.6435	6.1336	4.3104	2.4743		2.4850
H16	2.8640	4.1677	4.4697	3.9371	3.4322	2.1616	1.0866	2.1759	3.4589	2.8381	5.0062	5.5217	5.0236	4.3145	2.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.720	N1	C2	H11	120.322
N1	C8	C7	130.313	N1	C8	C9	107.435
C2	N1	C8	109.092	C2	N1	H10	125.343
C2	C3	C9	106.945	C2	C3	H12	126.192
C3	C2	H11	129.959	C3	C9	C4	134.242
C3	C9	C8	106.808	C4	C5	C6	121.058
C4	C5	H14	119.793	C4	C9	C8	118.950
C5	C4	C9	119.033	C5	C4	H13	120.652
C5	C6	C7	121.254	C5	C6	H15	119.323
C6	C5	H14	119.149	C6	C7	C8	117.453
C6	C7	H16	121.186	C7	C6	H15	119.424
C7	C8	C9	122.252	C8	N1	H10	125.565
C8	C7	H16	121.360	C9	C3	H12	126.863
C9	C4	H13	120.315

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B2PLYP/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	-0.743
2	C	0.053
3	C	-0.248
4	C	-0.204
5	C	-0.173
6	C	-0.179
7	C	-0.186
8	C	0.313
9	C	0.058
10	H	0.355
11	H	0.178
12	H	0.161
13	H	0.157
14	H	0.150
15	H	0.153
16	H	0.153

<r²>	282.186
(<r²>)^1/2	16.798

All results from a given calculation for C8H7N (Indole)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₈H₇N (Indole)