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	hartrees
Energy at 0K	-286.729267
Energy at 298.15K
HF Energy	-285.756293
Nuclear repulsion energy	270.830946

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.936	0.000
C2	0.008	0.223	1.208
C3	0.008	-1.173	1.205
C4	0.020	-1.882	0.000
C5	0.008	-1.173	-1.205
C6	0.008	0.223	-1.208
N7	0.052	2.341	0.000
H8	0.007	0.764	2.149
H9	0.019	-1.706	2.149
H10	0.021	-2.964	0.000
H11	0.019	-1.706	-2.149
H12	0.007	0.764	-2.149
H13	-0.332	2.770	-0.831
H14	-0.332	2.770	0.831

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4033	2.4296	2.8179	2.4296	1.4033	1.4066	2.1555	3.4056	3.9003	3.4056	2.1555	2.0382	2.0382
C2	1.4033		1.3963	2.4270	2.7887	2.4169	2.4389	1.0848	2.1459	3.4086	3.8720	3.4003	3.2805	2.5974
C3	2.4296	1.3963		1.3983	2.4110	2.7887	3.7155	2.1549	1.0834	2.1588	3.3965	3.8735	4.4511	3.9758
C4	2.8179	2.4270	1.3983		1.3983	2.4270	4.2228	3.4084	2.1562	1.0825	2.1562	3.4084	4.7384	4.7384
C5	2.4296	2.7887	2.4110	1.3983		1.3963	3.7155	3.8735	3.3965	2.1588	1.0834	2.1549	3.9758	4.4511
C6	1.4033	2.4169	2.7887	2.4270	1.3963		2.4389	3.4003	3.8720	3.4086	2.1459	1.0848	2.5974	3.2805
N7	1.4066	2.4389	3.7155	4.2228	3.7155	2.4389		2.6654	4.5820	5.3052	4.5820	2.6654	1.0110	1.0110
H8	2.1555	1.0848	2.1549	3.4084	3.8735	3.4003	2.6654		2.4700	4.3032	4.9568	4.2971	3.6075	2.4239
H9	3.4056	2.1459	1.0834	2.1562	3.3965	3.8720	4.5820	2.4700		2.4904	4.2980	4.9568	5.3884	4.6791
H10	3.9003	3.4086	2.1588	1.0825	2.1588	3.4086	5.3052	4.3032	2.4904		2.4904	4.3032	5.8048	5.8048
H11	3.4056	3.8720	3.3965	2.1562	1.0834	2.1459	4.5820	4.9568	4.2980	2.4904		2.4700	4.6791	5.3884
H12	2.1555	3.4003	3.8735	3.4084	2.1549	1.0848	2.6654	4.2971	4.9568	4.3032	2.4700		2.4239	3.6075
H13	2.0382	3.2805	4.4511	4.7384	3.9758	2.5974	1.0110	3.6075	5.3884	5.8048	4.6791	2.4239		1.6613
H14	2.0382	2.5974	3.9758	4.7384	4.4511	3.2805	1.0110	2.4239	4.6791	5.8048	5.3884	3.6075	1.6613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.415	C1	C2	H8	119.521
C1	C6	C5	120.415	C1	C6	H12	119.521
C1	N7	H13	113.923	C1	N7	H14	113.923
C2	C1	C6	118.890	C2	C1	N7	120.441
C2	C3	C4	120.560	C2	C3	H9	119.314
C3	C2	H8	120.052	C3	C4	C5	119.113
C3	C4	H10	120.440	C4	C3	H9	120.116
C4	C5	C6	120.560	C4	C5	H11	120.116
C5	C4	H10	120.440	C5	C6	H12	120.052
C6	C1	N7	120.441	C6	C5	H11	119.314
H13	N7	H14	110.495

Number	Element	Mulliken	ESP
1	C	-0.438	0.270
2	C	0.165	-0.119
3	C	-0.253	-0.289
4	C	-0.104	0.046
5	C	-0.253	-0.289
6	C	0.165	-0.119
7	N	-0.578	-0.853
8	H	0.136	0.136
9	H	0.149	0.151
10	H	0.148	0.079
11	H	0.149	0.151
12	H	0.136	0.136
13	H	0.289	0.350
14	H	0.289	0.350

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/6-31+G**

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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	x	y	z	Total
	-1.148	0.963	0.000	1.498
CHELPG
AIM
ESP	-1.336	0.919	0.000	1.622

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)