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	hartrees
Energy at 0K	-59.204372
Energy at 298.15K	-59.212746
HF Energy	-59.204372
Nuclear repulsion energy	196.033887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3685	3568	50.44
2	A'	3275	3172	8.21
3	A'	3246	3143	1.33
4	A'	3207	3106	35.71
5	A'	3190	3089	47.55
6	A'	3174	3073	9.41
7	A'	3157	3057	0.03
8	A'	1661	1608	1.79
9	A'	1622	1570	0.62
10	A'	1548	1499	8.62
11	A'	1512	1464	1.60
12	A'	1483	1436	29.96
13	A'	1441	1396	4.27
14	A'	1389	1345	48.54
15	A'	1375	1332	5.44
16	A'	1295	1255	5.89
17	A'	1271	1231	10.59
18	A'	1220	1181	3.37
19	A'	1179	1142	0.86
20	A'	1144	1108	1.33
21	A'	1108	1073	28.14
22	A'	1080	1046	15.05
23	A'	1026	994	7.72
24	A'	899	870	6.28
25	A'	871	843	0.82
26	A'	761	737	2.91
27	A'	606	587	1.44
28	A'	541	524	0.04
29	A'	393	381	4.29
30	A"	1027	995	1.30
31	A"	995	963	12.76
32	A"	929	899	13.66
33	A"	905	876	0.28
34	A"	808	782	167.36
35	A"	794	769	36.53
36	A"	757	733	31.99
37	A"	616	597	13.23
38	A"	584	565	0.82
39	A"	529	512	92.56
40	A"	436	422	15.96
41	A"	252	244	0.35
42	A"	224	217	11.09

Atom	x (Å)	y (Å)
N1	-1.115	1.587
C2	-2.293	0.817
C3	-1.961	-0.542
C4	0.431	-1.715
C5	1.817	-1.425
C6	2.292	-0.068
C7	1.393	1.028
C8	0.000	0.730
C9	-0.502	-0.629
H10	-1.077	2.600
H11	-3.269	1.295
H12	-2.663	-1.370
H13	0.079	-2.749
H14	2.542	-2.243
H15	3.369	0.123
H16	1.759	2.057

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.4078	2.2906	3.6466	4.2029	3.7875	2.5690	1.4063	2.2989	1.0141	2.1745	3.3378	4.4977	5.2953	4.7169	2.9116
C2	1.4078		1.3988	3.7201	4.6819	4.6702	3.6920	2.2950	2.3022	2.1585	1.0868	2.2180	4.2835	5.7222	5.7049	4.2375
C3	2.2906	1.3988		2.6648	3.8796	4.2794	3.7025	2.3368	1.4617	3.2639	2.2551	1.0859	3.0058	4.8133	5.3711	4.5374
C4	3.6466	3.7201	2.6648		1.4156	2.4856	2.9066	2.4828	1.4325	4.5720	4.7708	3.1139	1.0923	2.1751	3.4653	3.9994
C5	4.2029	4.6819	3.8796	1.4156		1.4380	2.4887	2.8181	2.4515	4.9576	5.7678	4.4804	2.1852	1.0933	2.1917	3.4824
C6	3.7875	4.6702	4.2794	2.4856	1.4380		1.4172	2.4269	2.8498	4.2978	5.7262	5.1237	3.4772	2.1901	1.0935	2.1907
C7	2.5690	3.6920	3.7025	2.9066	2.4887	1.4172		1.4242	2.5163	2.9282	4.6698	4.7114	3.9989	3.4668	2.1737	1.0928
C8	1.4063	2.2950	2.3368	2.4828	2.8181	2.4269	1.4242		1.4479	2.1588	3.3180	3.3911	3.4798	3.9112	3.4233	2.2035
C9	2.2989	2.3022	1.4617	1.4325	2.4515	2.8498	2.5163	1.4479		3.2800	3.3706	2.2849	2.1988	3.4452	3.9431	3.5105
H10	1.0141	2.1585	3.2639	4.5720	4.9576	4.2978	2.9282	2.1588	3.2800		2.5515	4.2753	5.4733	6.0463	5.0901	2.8874
H11	2.1745	1.0868	2.2551	4.7708	5.7678	5.7262	4.6698	3.3180	3.3706	2.5515		2.7329	5.2506	6.8036	6.7413	5.0856
H12	3.3378	2.2180	1.0859	3.1139	4.4804	5.1237	4.7114	3.3911	2.2849	4.2753	2.7329		3.0696	5.2775	6.2141	5.5944
H13	4.4977	4.2835	3.0058	1.0923	2.1852	3.4772	3.9989	3.4798	2.1988	5.4733	5.2506	3.0696		2.5141	4.3673	5.0916
H14	5.2953	5.7222	4.8133	2.1751	1.0933	2.1901	3.4668	3.9112	3.4452	6.0463	6.8036	5.2775	2.5141		2.5065	4.3713
H15	4.7169	5.7049	5.3711	3.4653	2.1917	1.0935	2.1737	3.4233	3.9431	5.0901	6.7413	6.2141	4.3673	2.5065		2.5172
H16	2.9116	4.2375	4.5374	3.9994	3.4824	2.1907	1.0928	2.2035	3.5105	2.8874	5.0856	5.5944	5.0916	4.3713	2.5172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.400	N1	C2	H11	120.767
N1	C8	C7	130.353	N1	C8	C9	107.294
C2	N1	C8	109.279	C2	N1	H10	125.269
C2	C3	C9	107.167	C2	C3	H12	125.952
C3	C2	H11	129.833	C3	C9	C4	134.068
C3	C9	C8	106.859	C4	C5	C6	121.158
C4	C5	H14	119.664	C4	C9	C8	119.073
C5	C4	C9	118.798	C5	C4	H13	120.681
C5	C6	C7	121.293	C5	C6	H15	119.316
C6	C5	H14	119.178	C6	C7	C8	117.326
C6	C7	H16	121.031	C7	C6	H15	119.391
C7	C8	C9	122.352	C8	N1	H10	125.452
C8	C7	H16	121.643	C9	C3	H12	126.881
C9	C4	H13	120.521

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/CEP-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	0.078
2	C	-0.442
3	C	-0.235
4	C	0.012
5	C	-0.400
6	C	-0.282
7	C	-0.360
8	C	-0.547
9	C	0.108
10	H	0.311
11	H	0.289
12	H	0.337
13	H	0.310
14	H	0.269
15	H	0.264
16	H	0.288

	x	y	z	Total
	-0.773	1.952	0.000	2.099
CHELPG
AIM
ESP

	x	y	z
x	18.479	-1.611	0.000
y	-1.611	14.946	0.000
z	0.000	0.000	5.385

<r²>	228.011
(<r²>)^1/2	15.100

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₈H₇N (Indole)