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	hartrees
Energy at 0K	-287.469446
Energy at 298.15K	-287.477526
Nuclear repulsion energy	271.348383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3691	3494	50.92
2	A'	3258	3084	16.52
3	A'	3231	3058	6.25
4	A'	3212	3040	21.02
5	A'	1719	1628	207.99
6	A'	1700	1610	55.25
7	A'	1579	1495	82.65
8	A'	1375	1301	61.81
9	A'	1243	1177	11.14
10	A'	1077	1019	2.36
11	A'	1037	981	4.62
12	A'	1023	969	1.10
13	A'	914	866	21.57
14	A'	857	811	7.20
15	A'	791	749	93.72
16	A'	724	685	26.68
17	A'	553	523	0.04
18	A'	533	505	0.85
19	A'	381	361	398.54
20	A'	227	215	11.31
21	A"	3823	3619	24.26
22	A"	3236	3063	48.19
23	A"	3213	3041	4.23
24	A"	1668	1579	8.44
25	A"	1540	1458	0.91
26	A"	1411	1336	3.39
27	A"	1409	1334	8.95
28	A"	1225	1160	2.28
29	A"	1160	1098	10.21
30	A"	1063	1006	0.08
31	A"	993	940	0.00
32	A"	854	809	0.00
33	A"	655	620	0.36
34	A"	429	406	0.00
35	A"	387	366	2.47
36	A"	364	345	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.940	0.000
C2	-0.000	0.221	1.209
C3	-0.000	-1.171	1.202
C4	-0.000	-1.882	0.000
C5	-0.000	-1.171	-1.202
C6	-0.000	0.221	-1.209
N7	0.000	2.320	0.000
H8	-0.000	0.760	2.151
H9	-0.000	-1.704	2.146
H10	-0.000	-2.965	0.000
H11	-0.000	-1.704	-2.146
H12	-0.000	0.760	-2.151
H13	0.001	2.836	-0.859
H14	0.001	2.836	0.859

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4071	2.4296	2.8222	2.4296	1.4071	1.3794	2.1588	3.4059	3.9052	3.4059	2.1588	2.0808	2.0808
C2	1.4071		1.3918	2.4254	2.7839	2.4182	2.4225	1.0853	2.1408	3.4072	3.8684	3.4032	3.3339	2.6383
C3	2.4296	1.3918		1.3963	2.4038	2.7839	3.6920	2.1514	1.0845	2.1591	3.3905	3.8692	4.5057	4.0214
C4	2.8222	2.4254	1.3963		1.3963	2.4254	4.2016	3.4065	2.1538	1.0830	2.1538	3.4065	4.7950	4.7950
C5	2.4296	2.7839	2.4038	1.3963		1.3918	3.6920	3.8692	3.3905	2.1591	1.0845	2.1514	4.0214	4.5057
C6	1.4071	2.4182	2.7839	2.4254	1.3918		2.4225	3.4032	3.8684	3.4072	2.1408	1.0853	2.6383	3.3339
N7	1.3794	2.4225	3.6920	4.2016	3.6920	2.4225		2.6574	4.5605	5.2846	4.5605	2.6574	1.0019	1.0019
H8	2.1588	1.0853	2.1514	3.4065	3.8692	3.4032	2.6574		2.4635	4.3010	4.9537	4.3024	3.6566	2.4453
H9	3.4059	2.1408	1.0845	2.1538	3.3905	3.8684	4.5605	2.4635		2.4894	4.2930	4.9537	5.4443	4.7186
H10	3.9052	3.4072	2.1591	1.0830	2.1591	3.4072	5.2846	4.3010	2.4894		2.4894	4.3010	5.8637	5.8637
H11	3.4059	3.8684	3.3905	2.1538	1.0845	2.1408	4.5605	4.9537	4.2930	2.4894		2.4635	4.7186	5.4443
H12	2.1588	3.4032	3.8692	3.4065	2.1514	1.0853	2.6574	4.3024	4.9537	4.3010	2.4635		2.4453	3.6566
H13	2.0808	3.3339	4.5057	4.7950	4.0214	2.6383	1.0019	3.6566	5.4443	5.8637	4.7186	2.4453		1.7180
H14	2.0808	2.6383	4.0214	4.7950	4.5057	3.3339	1.0019	2.4453	4.7186	5.8637	5.4443	3.6566	1.7180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.466	C1	C2	H8	119.466
C1	C6	C5	120.466	C1	C6	H12	119.466
C1	N7	H13	120.984	C1	N7	H14	120.984
C2	C1	C6	118.474	C2	C1	N7	120.763
C2	C3	C4	120.894	C2	C3	H9	119.130
C3	C2	H8	120.068	C3	C4	C5	118.806
C3	C4	H10	120.597	C4	C3	H9	119.976
C4	C5	C6	120.894	C4	C5	H11	119.976
C5	C4	H10	120.597	C5	C6	H12	120.068
C6	C1	N7	120.763	C6	C5	H11	119.130
H13	N7	H14	118.032

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: mPW1PW91/6-31G

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	0.314
2	C	-0.179
3	C	-0.181
4	C	-0.170
5	C	-0.181
6	C	-0.179
7	N	-0.878
8	H	0.152
9	H	0.160
10	H	0.157
11	H	0.160
12	H	0.152
13	H	0.337
14	H	0.337

<r²>	191.613
(<r²>)^1/2	13.842

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)