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	hartrees
Energy at 0K	-284.027715
Energy at 298.15K	-284.035412
Nuclear repulsion energy	267.436337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3194	3.22
2	A'	3478	3103	4.40
3	A'	3461	3088	1.16
4	A'	3444	3074	0.07
5	A'	1805	1611	21.39
6	A'	1753	1565	47.38
7	A'	1635	1459	58.24
8	A'	1380	1231	22.61
9	A'	1261	1125	4.36
10	A'	1101	982	0.04
11	A'	1054	940	0.14
12	A'	1048	935	0.12
13	A'	941	840	5.05
14	A'	870	776	24.06
15	A'	790	705	50.03
16	A'	736	656	7.86
17	A'	694	619	290.32
18	A'	537	480	10.78
19	A'	510	455	20.58
20	A'	233	208	3.85
21	A"	3775	3369	0.00
22	A"	3464	3092	6.22
23	A"	3451	3080	0.23
24	A"	1730	1544	2.25
25	A"	1598	1426	9.22
26	A"	1445	1289	0.47
27	A"	1374	1226	5.63
28	A"	1245	1111	1.03
29	A"	1215	1084	1.78
30	A"	1139	1016	0.23
31	A"	1030	920	0.00
32	A"	887	792	0.12
33	A"	654	584	0.05
34	A"	429	383	0.05
35	A"	380	340	1.18
36	A"	319	285	30.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.939	0.000
C2	0.001	0.219	1.225
C3	0.001	-1.186	1.217
C4	0.001	-1.897	0.000
C5	0.001	-1.186	-1.217
C6	0.001	0.219	-1.225
N7	0.102	2.384	0.000
H8	0.000	0.770	2.174
H9	-0.001	-1.731	2.171
H10	-0.001	-2.994	0.000
H11	-0.001	-1.731	-2.171
H12	0.000	0.770	-2.174
H13	-0.368	2.787	-0.849
H14	-0.368	2.787	0.849

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4209	2.4484	2.8354	2.4484	1.4209	1.4491	2.1804	3.4409	3.9324	3.4409	2.1804	2.0671	2.0671
C2	1.4209		1.4045	2.4445	2.8172	2.4500	2.4900	1.0976	2.1669	3.4380	3.9157	3.4434	3.3220	2.6220
C3	2.4484	1.4045		1.4095	2.4341	2.8172	3.7731	2.1776	1.0985	2.1794	3.4314	3.9147	4.4934	4.0071
C4	2.8354	2.4445	1.4095		1.4095	2.4445	4.2821	3.4408	2.1771	1.0970	2.1771	3.4408	4.7746	4.7746
C5	2.4484	2.8172	2.4341	1.4095		1.4045	3.7731	3.9147	3.4314	2.1794	1.0985	2.1776	4.0071	4.4934
C6	1.4209	2.4500	2.8172	2.4445	1.4045		2.4900	3.4434	3.9157	3.4380	2.1669	1.0976	2.6220	3.3220
N7	1.4491	2.4900	3.7731	4.2821	3.7731	2.4900		2.7093	4.6537	5.3788	4.6537	2.7093	1.0507	1.0507
H8	2.1804	1.0976	2.1776	3.4408	3.9147	3.4434	2.7093		2.5013	4.3467	5.0133	4.3478	3.6527	2.4411
H9	3.4409	2.1669	1.0985	2.1771	3.4314	3.9157	4.6537	2.5013		2.5113	4.3416	5.0133	5.4469	4.7218
H10	3.9324	3.4380	2.1794	1.0970	2.1794	3.4380	5.3788	4.3467	2.5113		2.5113	4.3467	5.8544	5.8544
H11	3.4409	3.9157	3.4314	2.1771	1.0985	2.1669	4.6537	5.0133	4.3416	2.5113		2.5013	4.7218	5.4469
H12	2.1804	3.4434	3.9147	3.4408	2.1776	1.0976	2.7093	4.3478	5.0133	4.3467	2.5013		2.4411	3.6527
H13	2.0671	3.3220	4.4934	4.7746	4.0071	2.6220	1.0507	3.6527	5.4469	5.8544	4.7218	2.4411		1.6981
H14	2.0671	2.6220	4.0071	4.7746	4.4934	3.3220	1.0507	2.4411	4.7218	5.8544	5.4469	3.6527	1.6981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.120	C1	C2	H8	119.383
C1	C6	C5	120.120	C1	C6	H12	119.383
C1	N7	H13	110.554	C1	N7	H14	110.554
C2	C1	C6	119.110	C2	C1	N7	120.355
C2	C3	C4	120.614	C2	C3	H9	119.427
C3	C2	H8	120.496	C3	C4	C5	119.420
C3	C4	H10	120.290	C4	C3	H9	119.958
C4	C5	C6	120.614	C4	C5	H11	119.958
C5	C4	H10	120.290	C5	C6	H12	120.496
C6	C1	N7	120.355	C6	C5	H11	119.427
H13	N7	H14	107.812

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/STO-3G

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	C	0.072
2	C	-0.098
3	C	-0.078
4	C	-0.092
5	C	-0.078
6	C	-0.098
7	N	-0.362
8	H	0.071
9	H	0.077
10	H	0.074
11	H	0.077
12	H	0.071
13	H	0.182
14	H	0.182

	x	y	z	Total
	-1.407	0.973	0.000	1.710
CHELPG
AIM
ESP

	x	y	z
x	1.160	-0.166	0.000
y	-0.166	9.767	0.000
z	0.000	0.000	7.657

<r²>	195.104
(<r²>)^1/2	13.968

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)