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	hartrees
Energy at 0K	-361.655658
Energy at 298.15K	-361.664193
HF Energy	-361.655658
Nuclear repulsion energy	400.409849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3643	3485	76.76
2	A'	3320	3176	2.60
3	A'	3297	3155	0.54
4	A'	3242	3101	14.13
5	A'	3229	3089	21.96
6	A'	3218	3079	2.06
7	A'	3211	3072	0.32
8	A'	1666	1594	3.59
9	A'	1622	1552	3.31
10	A'	1559	1491	2.21
11	A'	1542	1476	2.80
12	A'	1496	1431	24.80
13	A'	1451	1388	20.58
14	A'	1403	1342	4.21
15	A'	1373	1314	22.01
16	A'	1316	1259	17.63
17	A'	1304	1247	10.92
18	A'	1245	1191	3.45
19	A'	1218	1165	2.49
20	A'	1169	1118	1.43
21	A'	1126	1077	16.01
22	A'	1099	1051	14.97
23	A'	1047	1002	4.40
24	A'	926	886	6.63
25	A'	905	865	0.30
26	A'	781	747	1.73
27	A'	630	603	1.13
28	A'	562	538	0.06
29	A'	402	384	4.51
30	A"	1021	977	0.15
31	A"	978	936	6.02
32	A"	910	871	2.72
33	A"	895	857	0.00
34	A"	814	779	0.24
35	A"	779	746	162.31
36	A"	752	720	10.56
37	A"	629	602	1.06
38	A"	606	580	15.11
39	A"	580	555	104.22
40	A"	443	424	14.18
41	A"	255	244	0.37
42	A"	223	213	10.09

Atom	x (Å)	y (Å)
N1	-1.100	1.555
C2	-2.259	0.786
C3	-1.922	-0.540
C4	0.431	-1.675
C5	1.786	-1.389
C6	2.248	-0.060
C7	1.365	1.007
C8	0.000	0.722
C9	-0.486	-0.616
H10	-1.072	2.563
H11	-3.230	1.250
H12	-2.606	-1.371
H13	0.082	-2.699
H14	2.506	-2.197
H15	3.314	0.131
H16	1.726	2.028

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3909	2.2508	3.5744	4.1229	3.7179	2.5258	1.3801	2.2562	1.0087	2.1510	3.2905	4.4156	5.2046	4.6384	2.8657
C2	1.3909		1.3683	3.6459	4.5929	4.5863	3.6312	2.2602	2.2606	2.1376	1.0759	2.1843	4.1984	5.6222	5.6116	4.1743
C3	2.2508	1.3683		2.6127	3.8044	4.1983	3.6334	2.2998	1.4387	3.2181	2.2172	1.0758	2.9457	4.7284	5.2793	4.4615
C4	3.5744	3.6459	2.6127		1.3847	2.4308	2.8395	2.4351	1.4006	4.4965	4.6859	3.0529	1.0829	2.1398	3.4016	3.9221
C5	4.1229	4.5929	3.8044	1.3847		1.4068	2.4324	2.7652	2.3997	4.8772	5.6679	4.3927	2.1503	1.0827	2.1551	3.4170
C6	3.7179	4.5863	4.1983	2.4308	1.4068		1.3851	2.3805	2.7899	4.2314	5.6326	5.0286	3.4149	2.1528	1.0827	2.1520
C7	2.5258	3.6312	3.6334	2.8395	2.4324	1.3851		1.3946	2.4614	2.8915	4.6013	4.6289	3.9224	3.4013	2.1366	1.0827
C8	1.3801	2.2602	2.2998	2.4351	2.7652	2.3805	1.3946		1.4233	2.1304	3.2726	3.3426	3.4225	3.8476	3.3663	2.1642
C9	2.2562	2.2606	1.4387	1.4006	2.3997	2.7899	2.4614	1.4233		3.2327	3.3186	2.2512	2.1594	3.3841	3.8724	3.4467
H10	1.0087	2.1376	3.2181	4.4965	4.8772	4.2314	2.8915	2.1304	3.2327		2.5260	4.2227	5.3876	5.9553	5.0151	2.8486
H11	2.1510	1.0759	2.2172	4.6859	5.6679	5.6326	4.6013	3.2726	3.3186	2.5260		2.6941	5.1542	6.6923	6.6388	5.0164
H12	3.2905	2.1843	1.0758	3.0529	4.3927	5.0286	4.6289	3.3426	2.2512	4.2227	2.6941		2.9985	5.1790	6.1080	5.5063
H13	4.4156	4.1984	2.9457	1.0829	2.1503	3.4149	3.9224	3.4225	2.1594	5.3876	5.1542	2.9985		2.4761	4.2966	5.0050
H14	5.2046	5.6222	4.7284	2.1398	1.0827	2.1528	3.4013	3.8476	3.3841	5.9553	6.6923	5.1790	2.4761		2.4646	4.2964
H15	4.6384	5.6116	5.2793	3.4016	2.1551	1.0827	2.1366	3.3663	3.8724	5.0151	6.6388	6.1080	4.2966	2.4646		2.4736
H16	2.8657	4.1743	4.4615	3.9221	3.4170	2.1520	1.0827	2.1642	3.4467	2.8486	5.0164	5.5063	5.0050	4.2964	2.4736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.319	N1	C2	H11	120.847
N1	C8	C7	131.094	N1	C8	C9	107.173
C2	N1	C8	109.306	C2	N1	H10	125.201
C2	C3	C9	107.262	C2	C3	H12	126.262
C3	C2	H11	129.834	C3	C9	C4	133.901
C3	C9	C8	106.940	C4	C5	C6	121.089
C4	C5	H14	119.774	C4	C9	C8	119.159
C5	C4	C9	118.982	C5	C4	H13	120.751
C5	C6	C7	121.204	C5	C6	H15	119.345
C6	C5	H14	119.136	C6	C7	C8	117.832
C6	C7	H16	120.912	C7	C6	H15	119.451
C7	C8	C9	121.733	C8	N1	H10	125.493
C8	C7	H16	121.255	C9	C3	H12	126.476
C9	C4	H13	120.266

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B1B95/3-21G

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	-0.828
2	C	0.054
3	C	-0.242
4	C	-0.233
5	C	-0.216
6	C	-0.219
7	C	-0.204
8	C	0.371
9	C	-0.058
10	H	0.336
11	H	0.230
12	H	0.200
13	H	0.204
14	H	0.202
15	H	0.205
16	H	0.199

	x	y	z	Total
	-0.914	2.030	0.000	2.226
CHELPG
AIM
ESP

	x	y	z
x	16.732	-1.368	0.000
y	-1.368	13.528	0.000
z	0.000	0.000	3.147

<r²>	281.630
(<r²>)^1/2	16.782

All results from a given calculation for C8H7N (Indole)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₈H₇N (Indole)