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	hartrees
Energy at 0K	-286.826444
Energy at 298.15K	-286.834643
HF Energy	-285.821725
Nuclear repulsion energy	271.613772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3578	3391	14.43
2	A'	3247	3077	10.49
3	A'	3224	3056	2.26
4	A'	3207	3040	13.55
5	A'	1671	1584	121.59
6	A'	1654	1567	7.37
7	A'	1543	1463	53.34
8	A'	1307	1239	49.25
9	A'	1253	1188	3.20
10	A'	1213	1150	4.78
11	A'	1057	1002	3.09
12	A'	1027	973	0.29
13	A'	971	921	18.05
14	A'	838	794	10.19
15	A'	819	776	25.83
16	A'	734	695	230.88
17	A'	706	669	117.86
18	A'	536	508	2.65
19	A'	505	479	44.93
20	A'	216	205	4.35
21	A"	3686	3494	11.90
22	A"	3230	3061	25.40
23	A"	3207	3040	3.93
24	A"	1643	1558	0.83
25	A"	1510	1431	2.39
26	A"	1447	1372	6.41
27	A"	1386	1314	0.09
28	A"	1190	1128	0.74
29	A"	1158	1098	2.12
30	A"	1082	1026	5.85
31	A"	1038	984	6.18
32	A"	855	810	0.09
33	A"	632	600	0.25
34	A"	414	392	0.04
35	A"	380	360	0.06
36	A"	275	261	25.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	0.934	0.000
C2	0.006	0.222	1.204
C3	0.006	-1.170	1.201
C4	0.005	-1.877	0.000
C5	0.006	-1.170	-1.201
C6	0.006	0.222	-1.204
N7	0.067	2.334	0.000
H8	0.016	0.762	2.145
H9	0.010	-1.702	2.145
H10	0.006	-2.959	0.000
H11	0.010	-1.702	-2.145
H12	0.016	0.762	-2.145
H13	-0.310	2.767	-0.830
H14	-0.310	2.767	0.830

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3997	2.4231	2.8114	2.4231	1.3997	1.4018	2.1521	3.3993	3.8938	3.3993	2.1521	2.0336	2.0336
C2	1.3997		1.3915	2.4196	2.7790	2.4088	2.4323	1.0849	2.1416	3.4013	3.8629	3.3928	3.2740	2.5922
C3	2.4231	1.3915		1.3938	2.4024	2.7790	3.7044	2.1502	1.0839	2.1552	3.3886	3.8639	4.4414	3.9670
C4	2.8114	2.4196	1.3938		1.3938	2.4196	4.2112	3.4008	2.1525	1.0824	2.1525	3.4008	4.7281	4.7281
C5	2.4231	2.7790	2.4024	1.3938		1.3915	3.7044	3.8639	3.3886	2.1552	1.0839	2.1502	3.9670	4.4414
C6	1.3997	2.4088	2.7790	2.4196	1.3915		2.4323	3.3928	3.8629	3.4013	2.1416	1.0849	2.5922	3.2740
N7	1.4018	2.4323	3.7044	4.2112	3.7044	2.4323		2.6597	4.5712	5.2936	4.5712	2.6597	1.0093	1.0093
H8	2.1521	1.0849	2.1502	3.4008	3.8639	3.3928	2.6597		2.4643	4.2954	4.9478	4.2901	3.6025	2.4196
H9	3.3993	2.1416	1.0839	2.1525	3.3886	3.8629	4.5712	2.4643		2.4866	4.2908	4.9478	5.3788	4.6697
H10	3.8938	3.4013	2.1552	1.0824	2.1552	3.4013	5.2936	4.2954	2.4866		2.4866	4.2954	5.7949	5.7949
H11	3.3993	3.8629	3.3886	2.1525	1.0839	2.1416	4.5712	4.9478	4.2908	2.4866		2.4643	4.6697	5.3788
H12	2.1521	3.3928	3.8639	3.4008	2.1502	1.0849	2.6597	4.2901	4.9478	4.2954	2.4643		2.4196	3.6025
H13	2.0336	3.2740	4.4414	4.7281	3.9670	2.5922	1.0093	3.6025	5.3788	5.7949	4.6697	2.4196		1.6605
H14	2.0336	2.5922	3.9670	4.7281	4.4414	3.2740	1.0093	2.4196	4.6697	5.7949	5.3788	3.6025	1.6605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.484	C1	C2	H8	119.500
C1	C6	C5	120.484	C1	C6	H12	119.500
C1	N7	H13	114.017	C1	N7	H14	114.017
C2	C1	C6	118.739	C2	C1	N7	120.503
C2	C3	C4	120.614	C2	C3	H9	119.283
C3	C2	H8	120.014	C3	C4	C5	119.036
C3	C4	H10	120.482	C4	C3	H9	120.103
C4	C5	C6	120.614	C4	C5	H11	120.103
C5	C4	H10	120.482	C5	C6	H12	120.014
C6	C1	N7	120.503	C6	C5	H11	119.283
H13	N7	H14	110.691

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)