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	hartrees
Energy at 0K	-286.650251
Energy at 298.15K	-286.658023
HF Energy	-285.728912
Nuclear repulsion energy	270.952558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3357	12.51
2	A'	3249	3064	13.67
3	A'	3227	3043	1.40
4	A'	3209	3026	13.32
5	A'	1717	1619	96.18
6	A'	1689	1593	25.76
7	A'	1565	1476	57.02
8	A'	1329	1253	38.96
9	A'	1232	1162	3.65
10	A'	1070	1009	2.52
11	A'	1025	967	0.20
12	A'	880	830	2.85
13	A'	845	797	16.46
14	A'	819	773	1.07
15	A'	747	705	350.54
16	A'	708	668	87.71
17	A'	538	507	1.79
18	A'	508	479	24.24
19	A'	454	428	7.10
20	A'	218	206	4.84
21	A"	3670	3461	10.11
22	A"	3232	3048	29.09
23	A"	3211	3028	4.01
24	A"	1670	1575	1.00
25	A"	1530	1443	3.52
26	A"	1474	1390	7.16
27	A"	1385	1306	0.05
28	A"	1213	1144	0.77
29	A"	1175	1108	2.43
30	A"	1100	1037	4.03
31	A"	871	821	0.05
32	A"	799	754	0.32
33	A"	636	600	0.24
34	A"	398	375	0.51
35	A"	382	361	0.34
36	A"	252	238	28.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.937	0.000
C2	0.004	0.222	1.207
C3	0.004	-1.171	1.203
C4	0.002	-1.879	0.000
C5	0.004	-1.171	-1.203
C6	0.004	0.222	-1.207
N7	0.073	2.336	0.000
H8	0.012	0.766	2.151
H9	0.004	-1.705	2.151
H10	0.002	-2.966	0.000
H11	0.004	-1.705	-2.151
H12	0.012	0.766	-2.151
H13	-0.311	2.767	-0.833
H14	-0.311	2.767	0.833

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4028	2.4275	2.8164	2.4275	1.4028	1.4010	2.1578	3.4072	3.9029	3.4072	2.1578	2.0340	2.0340
C2	1.4028		1.3937	2.4240	2.7845	2.4145	2.4349	1.0890	2.1466	3.4093	3.8723	3.4019	3.2765	2.5907
C3	2.4275	1.3937		1.3963	2.4067	2.7845	3.7085	2.1564	1.0878	2.1608	3.3966	3.8735	4.4446	3.9678
C4	2.8164	2.4240	1.3963		1.3963	2.4240	4.2160	3.4094	2.1580	1.0865	2.1580	3.4094	4.7307	4.7307
C5	2.4275	2.7845	2.4067	1.3963		1.3937	3.7085	3.8735	3.3966	2.1608	1.0878	2.1564	3.9678	4.4446
C6	1.4028	2.4145	2.7845	2.4240	1.3937		2.4349	3.4019	3.8723	3.4093	2.1466	1.0890	2.5907	3.2765
N7	1.4010	2.4349	3.7085	4.2160	3.7085	2.4349		2.6638	4.5787	5.3023	4.5787	2.6638	1.0136	1.0136
H8	2.1578	1.0890	2.1564	3.4094	3.8735	3.4019	2.6638		2.4713	4.3073	4.9613	4.3020	3.6074	2.4174
H9	3.4072	2.1466	1.0878	2.1580	3.3966	3.8723	4.5787	2.4713		2.4931	4.3019	4.9613	5.3856	4.6729
H10	3.9029	3.4093	2.1608	1.0865	2.1608	3.4093	5.3023	4.3073	2.4931		2.4931	4.3073	5.8013	5.8013
H11	3.4072	3.8723	3.3966	2.1580	1.0878	2.1466	4.5787	4.9613	4.3019	2.4931		2.4713	4.6729	5.3856
H12	2.1578	3.4019	3.8735	3.4094	2.1564	1.0890	2.6638	4.3020	4.9613	4.3073	2.4713		2.4174	3.6074
H13	2.0340	3.2765	4.4446	4.7307	3.9678	2.5907	1.0136	3.6074	5.3856	5.8013	4.6729	2.4174		1.6665
H14	2.0340	2.5907	3.9678	4.7307	4.4446	3.2765	1.0136	2.4174	4.6729	5.8013	5.3856	3.6074	1.6665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.457	C1	C2	H8	119.453
C1	C6	C5	120.457	C1	C6	H12	119.453
C1	N7	H13	113.813	C1	N7	H14	113.813
C2	C1	C6	118.762	C2	C1	N7	120.550
C2	C3	C4	120.638	C2	C3	H9	119.253
C3	C2	H8	120.089	C3	C4	C5	119.043
C3	C4	H10	120.478	C4	C3	H9	120.109
C4	C5	C6	120.638	C4	C5	H11	120.109
C5	C4	H10	120.478	C5	C6	H12	120.089
C6	C1	N7	120.550	C6	C5	H11	119.253
H13	N7	H14	110.583

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/6-31G*

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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All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)