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	hartrees
Energy at 0K	-361.547755
Energy at 298.15K	-361.556468
HF Energy	-361.547755
Nuclear repulsion energy	403.270207

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3561	94.48
2	A'	3408	3096	9.04
3	A'	3385	3075	1.67
4	A'	3347	3041	27.05
5	A'	3335	3030	43.52
6	A'	3323	3019	5.34
7	A'	3314	3011	0.66
8	A'	1803	1638	5.44
9	A'	1766	1604	1.40
10	A'	1688	1534	18.14
11	A'	1648	1497	5.37
12	A'	1607	1460	36.66
13	A'	1563	1420	37.22
14	A'	1494	1357	4.15
15	A'	1388	1261	3.93
16	A'	1371	1246	34.48
17	A'	1359	1235	11.73
18	A'	1305	1186	4.71
19	A'	1233	1120	1.87
20	A'	1213	1102	6.48
21	A'	1182	1074	28.09
22	A'	1167	1060	22.96
23	A'	1099	999	4.36
24	A'	975	885	8.16
25	A'	943	857	0.52
26	A'	821	746	5.66
27	A'	661	600	1.59
28	A'	586	532	0.17
29	A'	430	390	5.02
30	A"	1092	992	0.00
31	A"	1059	962	2.26
32	A"	1004	912	0.36
33	A"	954	867	0.27
34	A"	861	782	30.49
35	A"	834	757	98.96
36	A"	809	735	22.52
37	A"	665	604	4.55
38	A"	630	573	0.65
39	A"	471	428	6.73
40	A"	367	333	88.48
41	A"	264	240	0.25
42	A"	229	208	22.41

Atom	x (Å)	y (Å)
N1	-1.081	1.549
C2	-2.230	0.800
C3	-1.926	-0.513
C4	0.420	-1.669
C5	1.767	-1.397
C6	2.234	-0.073
C7	1.364	0.990
C8	0.000	0.707
C9	-0.487	-0.605
H10	-1.042	2.539
H11	-3.188	1.277
H12	-2.626	-1.323
H13	0.069	-2.685
H14	2.477	-2.205
H15	3.294	0.110
H16	1.726	2.004

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3723	2.2290	3.5509	4.0974	3.6905	2.5081	1.3703	2.2350	0.9903	2.1253	3.2617	4.3879	5.1717	4.6050	2.8428
C2	1.3723		1.3477	3.6219	4.5608	4.5487	3.5995	2.2320	2.2389	2.1061	1.0708	2.1594	4.1749	5.5838	5.5667	4.1349
C3	2.2290	1.3477		2.6154	3.7970	4.1831	3.6174	2.2797	1.4417	3.1774	2.1910	1.0704	2.9489	4.7162	5.2567	4.4348
C4	3.5509	3.6219	2.6154		1.3735	2.4153	2.8215	2.4123	1.3979	4.4545	4.6587	3.0656	1.0759	2.1249	3.3794	3.8973
C5	4.0974	4.5608	3.7970	1.3735		1.4035	2.4208	2.7472	2.3889	4.8354	5.6309	4.3931	2.1317	1.0753	2.1455	3.4007
C6	3.6905	4.5487	4.1831	2.4153	1.4035		1.3739	2.3663	2.7726	4.1902	5.5881	5.0178	3.3928	2.1450	1.0755	2.1383
C7	2.5081	3.5995	3.6174	2.8215	2.4208	1.3739		1.3935	2.4442	2.8618	4.5618	4.6122	3.8973	3.3830	2.1206	1.0758
C8	1.3703	2.2320	2.2797	2.4123	2.7472	2.3663	1.3935		1.3997	2.1078	3.2391	3.3189	3.3928	3.8223	3.3473	2.1586
C9	2.2350	2.2389	1.4417	1.3979	2.3889	2.7726	2.4442	1.3997		3.1929	3.2928	2.2558	2.1529	3.3676	3.8480	3.4210
H10	0.9903	2.1061	3.1774	4.4545	4.8354	4.1902	2.8618	2.1078	3.1929		2.4894	4.1741	5.3410	5.9062	4.9698	2.8191
H11	2.1253	1.0708	2.1910	4.6587	5.6309	5.5881	4.5618	3.2391	3.2928	2.4894		2.6609	5.1295	6.6496	6.5864	4.9674
H12	3.2617	2.1594	1.0704	3.0656	4.3931	5.0178	4.6122	3.3189	2.2558	4.1741	2.6609		3.0190	5.1778	6.0905	5.4773
H13	4.3879	4.1749	2.9489	1.0759	2.1317	3.3928	3.8973	3.3928	2.1529	5.3410	5.1295	3.0190		2.4555	4.2682	4.9731
H14	5.1717	5.5838	4.7162	2.1249	1.0753	2.1450	3.3830	3.8223	3.3676	5.9062	6.6496	5.1778	2.4555		2.4549	4.2747
H15	4.6050	5.5667	5.2567	3.3794	2.1455	1.0755	2.1206	3.3473	3.8480	4.9698	6.5864	6.0905	4.2682	2.4549		2.4583
H16	2.8428	4.1349	4.4348	3.8973	3.4007	2.1383	1.0758	2.1586	3.4210	2.8191	4.9674	5.4773	4.9731	4.2747	2.4583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	110.064	N1	C2	H11	120.391
N1	C8	C7	130.316	N1	C8	C9	107.580
C2	N1	C8	108.944	C2	N1	H10	125.332
C2	C3	C9	106.715	C2	C3	H12	126.129
C3	C2	H11	129.545	C3	C9	C4	134.151
C3	C9	C8	106.697	C4	C5	C6	120.854
C4	C5	H14	119.896	C4	C9	C8	119.151
C5	C4	C9	119.071	C5	C4	H13	120.501
C5	C6	C7	121.288	C5	C6	H15	119.277
C6	C5	H14	119.250	C6	C7	C8	117.531
C6	C7	H16	121.108	C7	C6	H15	119.435
C7	C8	C9	122.104	C8	N1	H10	125.724
C8	C7	H16	121.361	C9	C3	H12	127.156
C9	C4	H13	120.428

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: HF/6-311G**

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	-0.539
2	C	0.142
3	C	-0.205
4	C	-0.074
5	C	-0.111
6	C	-0.101
7	C	-0.071
8	C	0.264
9	C	-0.097
10	H	0.236
11	H	0.109
12	H	0.088
13	H	0.086
14	H	0.092
15	H	0.093
16	H	0.087

	x	y	z	Total
	-0.863	1.909	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	16.808	-1.395	0.000
y	-1.395	14.300	0.000
z	0.000	0.000	5.773

<r²>	279.074
(<r²>)^1/2	16.706

All results from a given calculation for C8H7N (Indole)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)