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	hartrees
Energy at 0K	-363.691641
Energy at 298.15K	-363.699587
HF Energy	-363.691641
Nuclear repulsion energy	399.386697

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3574	56.94
2	A'	3214	3167	4.16
3	A'	3195	3149	2.06
4	A'	3143	3098	22.01
5	A'	3132	3087	38.73
6	A'	3122	3077	4.83
7	A'	3115	3070	1.68
8	A'	1620	1597	2.54
9	A'	1577	1554	1.46
10	A'	1512	1490	4.07
11	A'	1493	1471	1.71
12	A'	1448	1427	19.30
13	A'	1413	1393	9.28
14	A'	1356	1336	19.85
15	A'	1347	1327	12.47
16	A'	1272	1254	19.95
17	A'	1247	1229	9.77
18	A'	1199	1181	2.62
19	A'	1158	1141	1.53
20	A'	1121	1105	0.09
21	A'	1088	1072	22.26
22	A'	1064	1049	10.47
23	A'	1014	1000	7.18
24	A'	901	888	6.87
25	A'	874	861	0.44
26	A'	769	758	1.71
27	A'	612	603	1.26
28	A'	547	539	0.05
29	A'	399	393	4.08
30	A"	911	898	0.01
31	A"	872	859	1.11
32	A"	816	805	4.90
33	A"	809	797	0.38
34	A"	733	723	19.39
35	A"	716	706	72.86
36	A"	687	677	39.60
37	A"	596	588	5.96
38	A"	552	544	0.63
39	A"	406	400	6.46
40	A"	352	347	60.80
41	A"	232	229	0.01
42	A"	199	197	12.61

Atom	x (Å)	y (Å)
N1	-1.102	1.554
C2	-2.261	0.792
C3	-1.928	-0.542
C4	0.433	-1.681
C5	1.792	-1.391
C6	2.255	-0.057
C7	1.366	1.014
C8	0.000	0.719
C9	-0.493	-0.622
H10	-1.069	2.561
H11	-3.231	1.270
H12	-2.624	-1.369
H13	0.086	-2.712
H14	2.517	-2.202
H15	3.325	0.136
H16	1.723	2.041

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3872	2.2527	3.5813	4.1296	3.7241	2.5272	1.3833	2.2604	1.0068	2.1478	3.2958	4.4287	5.2159	4.6487	2.8675
C2	1.3872		1.3746	3.6571	4.6038	4.5951	3.6343	2.2624	2.2644	2.1329	1.0813	2.1911	4.2174	5.6382	5.6241	4.1760
C3	2.2527	1.3746		2.6212	3.8156	4.2102	3.6427	2.3032	1.4373	3.2189	2.2317	1.0815	2.9606	4.7441	5.2956	4.4724
C4	3.5813	3.6571	2.6212		1.3901	2.4402	2.8520	2.4386	1.4064	4.4999	4.7046	3.0730	1.0876	2.1477	3.4150	3.9397
C5	4.1296	4.6038	3.8156	1.3901		1.4110	2.4420	2.7681	2.4107	4.8787	5.6845	4.4166	2.1579	1.0873	2.1628	3.4326
C6	3.7241	4.5951	4.2102	2.4402	1.4110		1.3918	2.3846	2.8047	4.2313	5.6442	5.0520	3.4275	2.1601	1.0872	2.1650
C7	2.5272	3.6343	3.6427	2.8520	2.4420	1.3918		1.3978	2.4763	2.8852	4.6046	4.6477	3.9395	3.4151	2.1461	1.0877
C8	1.3833	2.2624	2.3032	2.4386	2.7681	2.3846	1.3978		1.4286	2.1297	3.2778	3.3534	3.4318	3.8552	3.3752	2.1724
C9	2.2604	2.2644	1.4373	1.4064	2.4107	2.8047	2.4763	1.4286		3.2347	3.3286	2.2586	2.1683	3.3985	3.8916	3.4648
H10	1.0068	2.1329	3.2189	4.4999	4.8787	4.2313	2.8852	2.1297	3.2347		2.5181	4.2261	5.3976	5.9614	5.0185	2.8407
H11	2.1478	1.0813	2.2317	4.7046	5.6845	5.6442	4.6046	3.2778	3.3286	2.5181		2.7076	5.1824	6.7147	6.6531	5.0145
H12	3.2958	2.1911	1.0815	3.0730	4.4166	5.0520	4.6477	3.3534	2.2586	4.2261	2.7076		3.0247	5.2078	6.1360	5.5256
H13	4.4287	4.2174	2.9606	1.0876	2.1579	3.4275	3.9395	3.4318	2.1683	5.3976	5.1824	3.0247		2.4834	4.3123	5.0272
H14	5.2159	5.6382	4.7441	2.1477	1.0873	2.1601	3.4151	3.8552	3.3985	5.9614	6.7147	5.2078	2.4834		2.4732	4.3164
H15	4.6487	5.6241	5.2956	3.4150	2.1628	1.0872	2.1461	3.3752	3.8916	5.0185	6.6531	6.1360	4.3123	2.4732		2.4887
H16	2.8675	4.1760	4.4724	3.9397	3.4326	2.1650	1.0877	2.1724	3.4648	2.8407	5.0145	5.5256	5.0272	4.3164	2.4887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.302	N1	C2	H11	120.430
N1	C8	C7	130.653	N1	C8	C9	106.992
C2	N1	C8	109.492	C2	N1	H10	125.233
C2	C3	C9	107.256	C2	C3	H12	125.860
C3	C2	H11	130.268	C3	C9	C4	134.367
C3	C9	C8	106.959	C4	C5	C6	121.184
C4	C5	H14	119.708	C4	C9	C8	118.675
C5	C4	C9	119.098	C5	C4	H13	120.655
C5	C6	C7	121.208	C5	C6	H15	119.372
C6	C5	H14	119.108	C6	C7	C8	117.480
C6	C7	H16	121.160	C7	C6	H15	119.420
C7	C8	C9	122.355	C8	N1	H10	125.275
C8	C7	H16	121.359	C9	C3	H12	126.884
C9	C4	H13	120.247

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B97D3/TZVP

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	-0.073
2	C	-0.116
3	C	-0.121
4	C	-0.189
5	C	-0.069
6	C	-0.093
7	C	-0.165
8	C	0.037
9	C	0.088
10	H	0.229
11	H	0.093
12	H	0.091
13	H	0.068
14	H	0.077
15	H	0.076
16	H	0.069

	x	y	z	Total
	-0.909	1.999	0.000	2.196
CHELPG
AIM
ESP

	x	y	z
x	19.846	-1.606	0.000
y	-1.606	15.783	0.000
z	0.000	0.000	7.639

<r²>	283.645
(<r²>)^1/2	16.842

All results from a given calculation for C8H7N (Indole)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₈H₇N (Indole)