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	hartrees
Energy at 0K	-361.817489
Energy at 298.15K	-361.825997
HF Energy	-361.817489
Nuclear repulsion energy	399.038015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3606	3480	64.83
2	A'	3296	3180	3.72
3	A'	3274	3159	0.79
4	A'	3218	3105	17.62
5	A'	3206	3093	27.24
6	A'	3195	3083	2.85
7	A'	3188	3076	0.54
8	A'	1649	1591	3.62
9	A'	1607	1550	3.26
10	A'	1551	1497	1.42
11	A'	1539	1485	2.03
12	A'	1488	1436	22.58
13	A'	1441	1391	20.70
14	A'	1401	1352	2.60
15	A'	1358	1310	13.88
16	A'	1307	1261	19.02
17	A'	1293	1248	15.49
18	A'	1238	1195	2.68
19	A'	1218	1175	3.71
20	A'	1165	1124	1.69
21	A'	1124	1084	11.77
22	A'	1087	1049	18.85
23	A'	1041	1004	4.36
24	A'	928	896	7.17
25	A'	906	874	0.17
26	A'	779	752	1.40
27	A'	636	613	1.08
28	A'	565	545	0.07
29	A'	409	394	4.43
30	A"	1013	977	0.12
31	A"	970	936	5.31
32	A"	899	867	3.20
33	A"	890	859	0.04
34	A"	812	783	0.19
35	A"	774	746	134.71
36	A"	745	719	17.33
37	A"	628	606	1.63
38	A"	605	583	2.00
39	A"	552	532	114.06
40	A"	444	429	13.44
41	A"	257	248	0.33
42	A"	222	214	9.54

Atom	x (Å)	y (Å)
N1	-1.107	1.561
C2	-2.270	0.784
C3	-1.928	-0.544
C4	0.435	-1.679
C5	1.794	-1.392
C6	2.257	-0.059
C7	1.369	1.011
C8	0.000	0.726
C9	-0.486	-0.618
H10	-1.081	2.571
H11	-3.243	1.246
H12	-2.611	-1.377
H13	0.086	-2.705
H14	2.516	-2.201
H15	3.323	0.134
H16	1.730	2.033

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3983	2.2594	3.5882	4.1398	3.7336	2.5365	1.3868	2.2661	1.0109	2.1586	3.3004	4.4301	5.2226	4.6548	2.8762
C2	1.3983		1.3718	3.6584	4.6102	4.6046	3.6459	2.2707	2.2694	2.1465	1.0770	2.1880	4.2106	5.6402	5.6311	4.1903
C3	2.2594	1.3718		2.6211	3.8175	4.2127	3.6451	2.3086	1.4438	3.2286	2.2216	1.0771	2.9541	4.7422	5.2948	4.4745
C4	3.5882	3.6584	2.6211		1.3894	2.4381	2.8475	2.4439	1.4046	4.5127	4.6993	3.0606	1.0841	2.1451	3.4101	3.9314
C5	4.1398	4.6102	3.8175	1.3894		1.4112	2.4403	2.7758	2.4079	4.8966	5.6862	4.4051	2.1548	1.0838	2.1600	3.4255
C6	3.7336	4.6046	4.2127	2.4381	1.4112		1.3902	2.3893	2.7992	4.2497	5.6524	5.0430	3.4230	2.1579	1.0838	2.1570
C7	2.5365	3.6459	3.6451	2.8475	2.4403	1.3902		1.3983	2.4688	2.9048	4.6177	4.6412	3.9316	3.4105	2.1423	1.0839
C8	1.3868	2.2707	2.3086	2.4439	2.7758	2.3893	1.3983		1.4293	2.1389	3.2843	3.3524	3.4324	3.8593	3.3758	2.1682
C9	2.2661	2.2694	1.4438	1.4046	2.4079	2.7992	2.4688	1.4293		3.2448	3.3283	2.2563	2.1641	3.3931	3.8828	3.4553
H10	1.0109	2.1465	3.2286	4.5127	4.8966	4.2497	2.9048	2.1389	3.2448		2.5354	4.2345	5.4044	5.9760	5.0342	2.8622
H11	2.1586	1.0770	2.2216	4.6993	5.6862	5.6524	4.6177	3.2843	3.3283	2.5354		2.6986	5.1671	6.7114	6.6598	5.0345
H12	3.3004	2.1880	1.0771	3.0606	4.4051	5.0430	4.6412	3.3524	2.2563	4.2345	2.6986		3.0063	5.1920	6.1235	5.5200
H13	4.4301	4.2106	2.9541	1.0841	2.1548	3.4230	3.9316	3.4324	2.1641	5.4044	5.1671	3.0063		2.4812	4.3059	5.0155
H14	5.2226	5.6402	4.7422	2.1451	1.0838	2.1579	3.4105	3.8593	3.3931	5.9760	6.7114	5.1920	2.4812		2.4706	4.3063
H15	4.6548	5.6311	5.2948	3.4101	2.1600	1.0838	2.1423	3.3758	3.8828	5.0342	6.6598	6.1235	4.3059	2.4706		2.4792
H16	2.8762	4.1903	4.4745	3.9314	3.4255	2.1570	1.0839	2.1682	3.4553	2.8622	5.0345	5.5200	5.0155	4.3063	2.4792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.298	N1	C2	H11	120.845
N1	C8	C7	131.213	N1	C8	C9	107.150
C2	N1	C8	109.235	C2	N1	H10	125.217
C2	C3	C9	107.385	C2	C3	H12	126.207
C3	C2	H11	129.857	C3	C9	C4	133.906
C3	C9	C8	106.931	C4	C5	C6	121.053
C4	C5	H14	119.791	C4	C9	C8	119.163
C5	C4	C9	119.043	C5	C4	H13	120.690
C5	C6	C7	121.172	C5	C6	H15	119.359
C6	C5	H14	119.156	C6	C7	C8	117.932
C6	C7	H16	120.849	C7	C6	H15	119.469
C7	C8	C9	121.637	C8	N1	H10	125.547
C8	C7	H16	121.219	C9	C3	H12	126.408
C9	C4	H13	120.267

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3LYP/3-21G

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	-0.800
2	C	0.071
3	C	-0.234
4	C	-0.227
5	C	-0.189
6	C	-0.191
7	C	-0.195
8	C	0.378
9	C	-0.019
10	H	0.318
11	H	0.205
12	H	0.175
13	H	0.178
14	H	0.177
15	H	0.180
16	H	0.173

	x	y	z	Total
	-0.925	2.014	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	16.896	-1.394	0.000
y	-1.394	13.637	0.000
z	0.000	0.000	3.128

<r²>	283.622
(<r²>)^1/2	16.841

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₈H₇N (Indole)