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	hartrees
Energy at 0K	-363.598865
Energy at 298.15K	-363.606842
HF Energy	-363.598865
Nuclear repulsion energy	398.083068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3633	3570	54.07
2	A'	3223	3167	5.99
3	A'	3203	3147	2.96
4	A'	3152	3098	27.27
5	A'	3140	3086	45.88
6	A'	3130	3076	5.54
7	A'	3123	3069	2.62
8	A'	1628	1600	2.75
9	A'	1584	1557	1.06
10	A'	1517	1491	6.22
11	A'	1494	1468	2.00
12	A'	1453	1428	18.65
13	A'	1423	1399	7.60
14	A'	1364	1341	33.69
15	A'	1351	1328	3.63
16	A'	1276	1254	17.47
17	A'	1245	1224	9.82
18	A'	1199	1179	3.02
19	A'	1155	1135	1.29
20	A'	1120	1101	0.19
21	A'	1089	1070	24.43
22	A'	1066	1047	8.10
23	A'	1014	997	7.53
24	A'	895	879	6.55
25	A'	869	854	0.44
26	A'	766	753	1.75
27	A'	608	597	1.30
28	A'	544	534	0.05
29	A'	397	390	4.26
30	A"	937	921	0.02
31	A"	897	881	1.93
32	A"	826	811	2.96
33	A"	813	799	2.94
34	A"	756	743	5.57
35	A"	722	709	95.86
36	A"	693	681	47.86
37	A"	596	586	6.92
38	A"	566	557	0.85
39	A"	416	409	5.07
40	A"	367	361	63.60
41	A"	235	231	0.03
42	A"	203	200	13.35

Atom	x (Å)	y (Å)
N1	-1.103	1.560
C2	-2.266	0.800
C3	-1.935	-0.540
C4	0.431	-1.688
C5	1.797	-1.399
C6	2.263	-0.061
C7	1.372	1.017
C8	0.000	0.720
C9	-0.496	-0.624
H10	-1.067	2.569
H11	-3.237	1.283
H12	-2.635	-1.368
H13	0.082	-2.721
H14	2.521	-2.213
H15	3.335	0.133
H16	1.731	2.046

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3899	2.2590	3.5920	4.1426	3.7356	2.5333	1.3860	2.2663	1.0093	2.1519	3.3046	4.4419	5.2316	4.6620	2.8748
C2	1.3899		1.3805	3.6694	4.6198	4.6103	3.6443	2.2677	2.2712	2.1371	1.0841	2.1987	4.2319	5.6565	5.6413	4.1868
C3	2.2590	1.3805		2.6291	3.8289	4.2248	3.6543	2.3090	1.4405	3.2277	2.2404	1.0843	2.9699	4.7593	5.3128	4.4859
C4	3.5920	3.6694	2.6291		1.3966	2.4507	2.8639	2.4468	1.4117	4.5128	4.7199	3.0826	1.0903	2.1552	3.4284	3.9542
C5	4.1426	4.6198	3.8289	1.3966		1.4167	2.4524	2.7783	2.4208	4.8930	5.7033	4.4322	2.1660	1.0900	2.1708	3.4454
C6	3.7356	4.6103	4.2248	2.4507	1.4167		1.3984	2.3940	2.8163	4.2430	5.6615	5.0696	3.4404	2.1679	1.0898	2.1731
C7	2.5333	3.6443	3.6543	2.8639	2.4524	1.3984		1.4032	2.4860	2.8906	4.6160	4.6626	3.9541	3.4283	2.1536	1.0904
C8	1.3860	2.2677	2.3090	2.4468	2.7783	2.3940	1.4032		1.4328	2.1342	3.2853	3.3622	3.4424	3.8680	3.3868	2.1801
C9	2.2663	2.2712	1.4405	1.4117	2.4208	2.8163	2.4860	1.4328		3.2430	3.3383	2.2645	2.1756	3.4105	3.9059	3.4768
H10	1.0093	2.1371	3.2277	4.5128	4.8930	4.2430	2.8906	2.1342	3.2430		2.5221	4.2373	5.4131	5.9784	5.0314	2.8461
H11	2.1519	1.0841	2.2404	4.7199	5.7033	5.6615	4.6160	3.2853	3.3383	2.5221		2.7181	5.2002	6.7361	6.6720	5.0257
H12	3.3046	2.1987	1.0843	3.0826	4.4322	5.0696	4.6626	3.3622	2.2645	4.2373	2.7181		3.0351	5.2250	6.1563	5.5422
H13	4.4419	4.2319	2.9699	1.0903	2.1660	3.4404	3.9541	3.4424	2.1756	5.4131	5.2002	3.0351		2.4918	4.3282	5.0445
H14	5.2316	5.6565	4.7593	2.1552	1.0900	2.1679	3.4283	3.8680	3.4105	5.9784	6.7361	5.2250	2.4918		2.4835	4.3322
H15	4.6620	5.6413	5.3128	3.4284	2.1708	1.0898	2.1536	3.3868	3.9059	5.0314	6.6720	6.1563	4.3282	2.4835		2.4972
H16	2.8748	4.1868	4.4859	3.9542	3.4454	2.1731	1.0904	2.1801	3.4768	2.8461	5.0257	5.5422	5.0445	4.3322	2.4972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.176	N1	C2	H11	120.557
N1	C8	C7	130.571	N1	C8	C9	107.022
C2	N1	C8	109.656	C2	N1	H10	125.114
C2	C3	C9	107.206	C2	C3	H12	125.909
C3	C2	H11	130.266	C3	C9	C4	134.336
C3	C9	C8	106.939	C4	C5	C6	121.138
C4	C5	H14	119.756	C4	C9	C8	118.725
C5	C4	C9	119.091	C5	C4	H13	120.684
C5	C6	C7	121.194	C5	C6	H15	119.349
C6	C5	H14	119.106	C6	C7	C8	117.446
C6	C7	H16	121.203	C7	C6	H15	119.457
C7	C8	C9	122.407	C8	N1	H10	125.230
C8	C7	H16	121.351	C9	C3	H12	126.885
C9	C4	H13	120.225

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B97D3/6-31+G**

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	-0.268
2	C	-0.154
3	C	0.166
4	C	-0.625
5	C	0.081
6	C	-0.415
7	C	0.180
8	C	-1.352
9	C	1.299
10	H	0.302
11	H	0.140
12	H	0.136
13	H	0.131
14	H	0.127
15	H	0.129
16	H	0.122

	x	y	z	Total
	-0.907	1.982	0.000	2.180
CHELPG
AIM
ESP

	x	y	z
x	20.567	-1.651	0.000
y	-1.651	16.316	0.000
z	0.000	0.000	8.462

<r²>	285.528
(<r²>)^1/2	16.898

All results from a given calculation for C8H7N (Indole)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₈H₇N (Indole)