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	hartrees
Energy at 0K	-286.681766
Energy at 298.15K	-286.689621
HF Energy	-285.729316
Nuclear repulsion energy	271.184005

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3369	9.56
2	A'	3258	3058	14.55
3	A'	3235	3037	2.95
4	A'	3219	3022	14.27
5	A'	1737	1631	120.00
6	A'	1715	1609	12.78
7	A'	1586	1489	59.02
8	A'	1338	1256	39.26
9	A'	1239	1163	4.17
10	A'	1081	1014	2.64
11	A'	1033	970	0.38
12	A'	899	844	3.75
13	A'	855	802	18.52
14	A'	834	783	0.77
15	A'	757	710	330.78
16	A'	717	673	100.64
17	A'	544	511	2.73
18	A'	537	504	16.66
19	A'	480	451	17.97
20	A'	222	209	5.08
21	A"	3685	3459	7.58
22	A"	3242	3043	33.97
23	A"	3220	3022	3.35
24	A"	1700	1596	2.43
25	A"	1551	1456	4.42
26	A"	1400	1314	0.06
27	A"	1344	1262	9.22
28	A"	1212	1138	1.93
29	A"	1174	1101	6.39
30	A"	1108	1040	2.39
31	A"	900	845	0.01
32	A"	814	764	0.22
33	A"	644	605	0.23
34	A"	404	379	0.44
35	A"	386	362	0.34
36	A"	239	224	29.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.003	0.934	0.000
C2	0.007	0.222	1.207
C3	0.007	-1.171	1.202
C4	0.008	-1.878	0.000
C5	0.007	-1.171	-1.202
C6	0.007	0.222	-1.207
N7	0.065	2.340	0.000
H8	0.011	0.765	2.149
H9	0.009	-1.706	2.148
H10	0.008	-2.964	0.000
H11	0.009	-1.706	-2.148
H12	0.011	0.765	-2.149
H13	-0.345	2.756	-0.828
H14	-0.345	2.756	0.828

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4007	2.4233	2.8116	2.4233	1.4007	1.4083	2.1558	3.4028	3.8973	3.4028	2.1558	2.0306	2.0306
C2	1.4007		1.3927	2.4221	2.7823	2.4131	2.4383	1.0878	2.1453	3.4066	3.8690	3.3993	3.2685	2.5857
C3	2.4233	1.3927		1.3947	2.4041	2.7823	3.7113	2.1550	1.0868	2.1587	3.3925	3.8700	4.4342	3.9597
C4	2.8116	2.4221	1.3947		1.3947	2.4221	4.2186	3.4066	2.1549	1.0857	2.1549	3.4066	4.7204	4.7204
C5	2.4233	2.7823	2.4041	1.3947		1.3927	3.7113	3.8700	3.3925	2.1587	1.0868	2.1550	3.9597	4.4342
C6	1.4007	2.4131	2.7823	2.4221	1.3927		2.4383	3.3993	3.8690	3.4066	2.1453	1.0878	2.5857	3.2685
N7	1.4083	2.4383	3.7113	4.2186	3.7113	2.4383		2.6651	4.5809	5.3042	4.5809	2.6651	1.0132	1.0132
H8	2.1558	1.0878	2.1550	3.4066	3.8700	3.3993	2.6651		2.4706	4.3038	4.9567	4.2983	3.5993	2.4155
H9	3.4028	2.1453	1.0868	2.1549	3.3925	3.8690	4.5809	2.4706		2.4894	4.2960	4.9567	5.3746	4.6658
H10	3.8973	3.4066	2.1587	1.0857	2.1587	3.4066	5.3042	4.3038	2.4894		2.4894	4.3038	5.7898	5.7898
H11	3.4028	3.8690	3.3925	2.1549	1.0868	2.1453	4.5809	4.9567	4.2960	2.4894		2.4706	4.6658	5.3746
H12	2.1558	3.3993	3.8700	3.4066	2.1550	1.0878	2.6651	4.2983	4.9567	4.3038	2.4706		2.4155	3.5993
H13	2.0306	3.2685	4.4342	4.7204	3.9597	2.5857	1.0132	3.5993	5.3746	5.7898	4.6658	2.4155		1.6565
H14	2.0306	2.5857	3.9597	4.7204	4.4342	3.2685	1.0132	2.4155	4.6658	5.7898	5.3746	3.5993	1.6565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.338	C1	C2	H8	119.532
C1	C6	C5	120.338	C1	C6	H12	119.532
C1	N7	H13	112.961	C1	N7	H14	112.961
C2	C1	C6	118.944	C2	C1	N7	120.463
C2	C3	C4	120.664	C2	C3	H9	119.300
C3	C2	H8	120.130	C3	C4	C5	119.045
C3	C4	H10	120.477	C4	C3	H9	120.036
C4	C5	C6	120.664	C4	C5	H11	120.036
C5	C4	H10	120.477	C5	C6	H12	120.130
C6	C1	N7	120.463	C6	C5	H11	119.300
H13	N7	H14	109.659

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)