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	hartrees
Energy at 0K	-363.781752
Energy at 298.15K	-363.790038
HF Energy	-363.781752
Nuclear repulsion energy	402.930783

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3542	69.15
2	A'	3274	3134	3.62
3	A'	3255	3115	0.95
4	A'	3209	3072	17.75
5	A'	3198	3060	30.74
6	A'	3187	3050	3.03
7	A'	3180	3043	1.27
8	A'	1680	1608	2.57
9	A'	1639	1568	1.28
10	A'	1566	1499	7.48
11	A'	1535	1469	3.93
12	A'	1494	1430	22.81
13	A'	1462	1399	13.15
14	A'	1390	1330	34.92
15	A'	1385	1325	4.96
16	A'	1314	1257	11.27
17	A'	1270	1215	9.57
18	A'	1231	1178	2.89
19	A'	1170	1120	0.98
20	A'	1145	1096	0.35
21	A'	1115	1067	25.15
22	A'	1091	1044	3.57
23	A'	1042	997	5.58
24	A'	909	870	5.66
25	A'	884	846	0.40
26	A'	777	744	2.80
27	A'	610	584	1.14
28	A'	546	523	0.06
29	A'	397	380	3.99
30	A"	984	942	0.05
31	A"	946	906	1.99
32	A"	874	836	2.22
33	A"	862	825	0.62
34	A"	784	750	17.73
35	A"	756	723	80.50
36	A"	733	702	26.44
37	A"	620	593	6.50
38	A"	587	562	0.66
39	A"	432	413	0.58
40	A"	418	400	66.07
41	A"	245	235	0.14
42	A"	215	206	9.77

Atom	x (Å)	y (Å)
N1	-1.084	1.545
C2	-2.233	0.797
C3	-1.916	-0.526
C4	0.422	-1.670
C5	1.770	-1.387
C6	2.234	-0.066
C7	1.359	0.998
C8	0.000	0.709
C9	-0.492	-0.614
H10	-1.046	2.545
H11	-3.196	1.277
H12	-2.617	-1.342
H13	0.075	-2.694
H14	2.487	-2.196
H15	3.299	0.121
H16	1.719	2.018

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3704	2.2316	3.5500	4.0920	3.6887	2.5038	1.3688	2.2382	1.0012	2.1286	3.2682	4.3944	5.1720	4.6083	2.8433
C2	1.3704		1.3606	3.6243	4.5602	4.5497	3.5977	2.2346	2.2410	2.1126	1.0759	2.1732	4.1852	5.5890	5.5726	4.1365
C3	2.2316	1.3606		2.6032	3.7856	4.1757	3.6127	2.2798	1.4272	3.1920	2.2108	1.0755	2.9438	4.7092	5.2548	4.4372
C4	3.5500	3.6243	2.6032		1.3771	2.4196	2.8278	2.4162	1.3967	4.4635	4.6662	3.0570	1.0814	2.1306	3.3885	3.9092
C5	4.0920	4.5602	3.7856	1.3771		1.4003	2.4207	2.7439	2.3905	4.8371	5.6355	4.3874	2.1401	1.0809	2.1477	3.4057
C6	3.6887	4.5497	4.1757	2.4196	1.4003		1.3779	2.3649	2.7803	4.1930	5.5936	5.0162	3.4009	2.1453	1.0809	2.1467
C7	2.5038	3.5977	3.6127	2.8278	2.4207	1.3779		1.3896	2.4544	2.8601	4.5636	4.6138	3.9091	3.3880	2.1285	1.0814
C8	1.3688	2.2346	2.2798	2.4162	2.7439	2.3649	1.3896		1.4113	2.1132	3.2459	3.3250	3.4041	3.8246	3.3506	2.1608
C9	2.2382	2.2410	1.4272	1.3967	2.3905	2.7803	2.4544	1.4113		3.2072	3.2995	2.2467	2.1562	3.3730	3.8610	3.4372
H10	1.0012	2.1126	3.1920	4.4635	4.8371	4.1930	2.8601	2.1132	3.2072		2.4958	4.1923	5.3579	5.9133	4.9754	2.8156
H11	2.1286	1.0759	2.2108	4.6662	5.6355	5.5936	4.5636	3.2459	3.2995	2.4958		2.6818	5.1447	6.6601	6.5965	4.9708
H12	3.2682	2.1732	1.0755	3.0570	4.3874	5.0162	4.6138	3.3250	2.2467	4.1923	2.6818		3.0129	5.1750	6.0940	5.4857
H13	4.3944	4.1852	2.9438	1.0814	2.1401	3.4009	3.9091	3.4041	2.1562	5.3579	5.1447	3.0129		2.4623	4.2798	4.9906
H14	5.1720	5.5890	4.7092	2.1306	1.0809	2.1453	3.3880	3.8246	3.3730	5.9133	6.6601	5.1750	2.4623		2.4559	4.2838
H15	4.6083	5.5726	5.2548	3.3885	2.1477	1.0809	2.1285	3.3506	3.8610	4.9754	6.5965	6.0940	4.2798	2.4559		2.4681
H16	2.8433	4.1365	4.4372	3.9092	3.4057	2.1467	1.0814	2.1608	3.4372	2.8156	4.9708	5.4857	4.9906	4.2838	2.4681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.597	N1	C2	H11	120.469
N1	C8	C7	130.381	N1	C8	C9	107.226
C2	N1	C8	109.328	C2	N1	H10	125.223
C2	C3	C9	106.981	C2	C3	H12	125.869
C3	C2	H11	129.934	C3	C9	C4	134.393
C3	C9	C8	106.868	C4	C5	C6	121.189
C4	C5	H14	119.694	C4	C9	C8	118.739
C5	C4	C9	119.037	C5	C4	H13	120.553
C5	C6	C7	121.227	C5	C6	H15	119.341
C6	C5	H14	119.117	C6	C7	C8	117.416
C6	C7	H16	121.125	C7	C6	H15	119.433
C7	C8	C9	122.393	C8	N1	H10	125.449
C8	C7	H16	121.459	C9	C3	H12	127.150
C9	C4	H13	120.411

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/cc-pVTZ

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	-0.085
2	C	-0.108
3	C	-0.265
4	C	-0.149
5	C	-0.153
6	C	-0.134
7	C	-0.204
8	C	0.070
9	C	0.141
10	H	0.158
11	H	0.138
12	H	0.127
13	H	0.116
14	H	0.118
15	H	0.122
16	H	0.108

	x	y	z	Total
	-0.903	1.998	0.000	2.192
CHELPG
AIM
ESP

	x	y	z
x	18.996	-1.509	0.000
y	-1.509	15.362	0.000
z	0.000	0.000	6.847

<r²>	278.902
(<r²>)^1/2	16.700

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₇N (Indole)