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	hartrees
Energy at 0K	-363.709484
Energy at 298.15K	-363.717722
HF Energy	-363.709484
Nuclear repulsion energy	401.318393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3568	70.20
2	A'	3276	3149	3.63
3	A'	3256	3130	0.72
4	A'	3208	3084	17.66
5	A'	3196	3073	29.63
6	A'	3185	3062	2.81
7	A'	3179	3056	1.38
8	A'	1674	1609	2.87
9	A'	1629	1567	1.95
10	A'	1563	1503	6.50
11	A'	1530	1471	4.25
12	A'	1489	1431	22.78
13	A'	1458	1402	11.84
14	A'	1387	1333	34.99
15	A'	1379	1326	4.82
16	A'	1312	1261	8.66
17	A'	1266	1217	10.06
18	A'	1227	1180	3.57
19	A'	1171	1126	1.01
20	A'	1145	1101	1.15
21	A'	1114	1071	21.88
22	A'	1092	1050	4.05
23	A'	1040	1000	4.57
24	A'	908	873	6.08
25	A'	881	847	0.32
26	A'	776	746	2.60
27	A'	613	589	1.09
28	A'	548	527	0.06
29	A'	402	386	3.70
30	A"	963	926	0.02
31	A"	919	884	1.49
32	A"	864	831	1.05
33	A"	848	815	2.47
34	A"	788	758	9.77
35	A"	759	730	65.58
36	A"	736	708	28.72
37	A"	619	595	5.30
38	A"	586	563	0.70
39	A"	434	417	0.12
40	A"	408	393	72.25
41	A"	246	237	0.04
42	A"	218	209	8.93

Atom	x (Å)	y (Å)
N1	-1.088	1.551
C2	-2.241	0.801
C3	-1.924	-0.528
C4	0.423	-1.676
C5	1.777	-1.393
C6	2.243	-0.067
C7	1.364	1.003
C8	0.000	0.714
C9	-0.495	-0.617
H10	-1.050	2.554
H11	-3.206	1.286
H12	-2.626	-1.348
H13	0.074	-2.705
H14	2.497	-2.206
H15	3.312	0.122
H16	1.725	2.027

	N1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16
N1		1.3754	2.2405	3.5637	4.1084	3.7036	2.5125	1.3731	2.2479	1.0037	2.1344	3.2814	4.4113	5.1931	4.6266	2.8527
C2	1.3754		1.3662	3.6381	4.5785	4.5676	3.6105	2.2427	2.2497	2.1193	1.0801	2.1828	4.2008	5.6116	5.5947	4.1508
C3	2.2405	1.3662		2.6128	3.8009	4.1924	3.6263	2.2894	1.4318	3.2033	2.2215	1.0797	2.9541	4.7283	5.2761	4.4539
C4	3.5637	3.6381	2.6128		1.3836	2.4297	2.8394	2.4272	1.4016	4.4796	4.6848	3.0672	1.0860	2.1401	3.4032	3.9254
C5	4.1084	4.5785	3.8009	1.3836		1.4056	2.4313	2.7563	2.4009	4.8554	5.6580	4.4040	2.1502	1.0856	2.1568	3.4205
C6	3.7036	4.5676	4.1924	2.4297	1.4056		1.3848	2.3752	2.7927	4.2090	5.6148	5.0352	3.4154	2.1543	1.0856	2.1572
C7	2.5125	3.6105	3.6263	2.8394	2.4313	1.3848		1.3941	2.4653	2.8694	4.5786	4.6309	3.9254	3.4031	2.1382	1.0860
C8	1.3731	2.2427	2.2894	2.4272	2.7563	2.3752	1.3941		1.4196	2.1189	3.2568	3.3385	3.4190	3.8418	3.3647	2.1678
C9	2.2479	2.2497	1.4318	1.4016	2.4009	2.7927	2.4653	1.4196		3.2194	3.3127	2.2534	2.1634	3.3872	3.8780	3.4520
H10	1.0037	2.1193	3.2033	4.4796	4.8554	4.2090	2.8694	2.1189	3.2194		2.5012	4.2079	5.3773	5.9364	4.9944	2.8243
H11	2.1344	1.0801	2.2215	4.6848	5.6580	5.6148	4.5786	3.2568	3.3127	2.5012		2.6967	5.1654	6.6872	6.6215	4.9860
H12	3.2814	2.1828	1.0797	3.0672	4.4040	5.0352	4.6309	3.3385	2.2534	4.2079	2.6967		3.0217	5.1945	6.1178	5.5062
H13	4.4113	4.2008	2.9541	1.0860	2.1502	3.4154	3.9254	3.4190	2.1634	5.3773	5.1654	3.0217		2.4739	4.2989	5.0114
H14	5.1931	5.6116	4.7283	2.1401	1.0856	2.1543	3.4031	3.8418	3.3872	5.9364	6.6872	5.1945	2.4739		2.4672	4.3031
H15	4.6266	5.5947	5.2761	3.4032	2.1568	1.0856	2.1382	3.3647	3.8780	4.9944	6.6215	6.1178	4.2989	2.4672		2.4797
H16	2.8527	4.1508	4.4539	3.9254	3.4205	2.1572	1.0860	2.1678	3.4520	2.8243	4.9860	5.5062	5.0114	4.3031	2.4797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	109.611	N1	C2	H11	120.269
N1	C8	C7	130.447	N1	C8	C9	107.194
C2	N1	C8	109.373	C2	N1	H10	125.216
C2	C3	C9	107.009	C2	C3	H12	125.962
C3	C2	H11	130.121	C3	C9	C4	134.482
C3	C9	C8	106.813	C4	C5	C6	121.172
C4	C5	H14	119.675	C4	C9	C8	118.705
C5	C4	C9	119.091	C5	C4	H13	120.597
C5	C6	C7	121.215	C5	C6	H15	119.389
C6	C5	H14	119.153	C6	C7	C8	117.459
C6	C7	H16	121.166	C7	C6	H15	119.396
C7	C8	C9	122.359	C8	N1	H10	125.411
C8	C7	H16	121.376	C9	C3	H12	127.030
C9	C4	H13	120.312

All results from a given calculation for C₈H₇N (Indole)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.422
2	C	-0.064
3	C	-0.324
4	C	-0.268
5	C	-0.146
6	C	-0.140
7	C	-0.278
8	C	0.339
9	C	0.275
10	H	0.282
11	H	0.149
12	H	0.127
13	H	0.119
14	H	0.117
15	H	0.119
16	H	0.114

	x	y	z	Total
	-0.914	1.984	0.000	2.184
CHELPG
AIM
ESP

	x	y	z
x	18.144	-1.477	0.000
y	-1.477	14.648	0.000
z	0.000	0.000	5.397

<r²>	280.280
(<r²>)^1/2	16.742

All results from a given calculation for C8H7N (Indole)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₇N (Indole)