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	hartrees
Energy at 0K	-286.743930
Energy at 298.15K	-286.751834
HF Energy	-285.746589
Nuclear repulsion energy	271.479244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3407	8.69
2	A'	3303	3074	15.54
3	A'	3280	3052	3.85
4	A'	3264	3037	14.97
5	A'	1735	1614	117.89
6	A'	1712	1593	8.39
7	A'	1591	1480	53.50
8	A'	1340	1247	45.09
9	A'	1236	1150	4.39
10	A'	1080	1005	2.06
11	A'	1032	960	0.28
12	A'	922	858	1.79
13	A'	855	795	10.93
14	A'	848	789	1.08
15	A'	751	699	233.12
16	A'	710	661	172.38
17	A'	543	505	2.95
18	A'	532	495	19.57
19	A'	476	443	14.71
20	A'	222	206	4.68
21	A"	3764	3502	7.34
22	A"	3287	3058	37.13
23	A"	3265	3038	3.52
24	A"	1703	1585	2.22
25	A"	1554	1446	3.20
26	A"	1406	1308	0.07
27	A"	1347	1254	9.59
28	A"	1208	1124	1.82
29	A"	1171	1089	5.87
30	A"	1107	1030	2.14
31	A"	922	858	0.03
32	A"	827	769	0.23
33	A"	643	599	0.19
34	A"	401	374	0.39
35	A"	384	358	0.29
36	A"	247	230	26.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.002	0.936	0.000
C2	0.005	0.223	1.207
C3	0.005	-1.171	1.203
C4	0.004	-1.880	0.000
C5	0.005	-1.171	-1.203
C6	0.005	0.223	-1.207
N7	0.066	2.337	0.000
H8	0.014	0.763	2.145
H9	0.006	-1.703	2.145
H10	0.003	-2.960	0.000
H11	0.006	-1.703	-2.145
H12	0.014	0.763	-2.145
H13	-0.317	2.763	-0.828
H14	-0.317	2.763	0.828

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4023	2.4258	2.8153	2.4258	1.4023	1.4036	2.1525	3.3998	3.8953	3.3998	2.1525	2.0310	2.0310
C2	1.4023		1.3936	2.4244	2.7841	2.4150	2.4361	1.0824	2.1411	3.4037	3.8655	3.3962	3.2714	2.5887
C3	2.4258	1.3936		1.3960	2.4055	2.7841	3.7094	2.1512	1.0815	2.1555	3.3893	3.8665	4.4391	3.9649
C4	2.8153	2.4244	1.3960		1.3960	2.4244	4.2177	3.4037	2.1519	1.0801	2.1519	3.4037	4.7269	4.7269
C5	2.4258	2.7841	2.4055	1.3960		1.3936	3.7094	3.8665	3.3893	2.1555	1.0815	2.1512	3.9649	4.4391
C6	1.4023	2.4150	2.7841	2.4244	1.3936		2.4361	3.3962	3.8655	3.4037	2.1411	1.0824	2.5887	3.2714
N7	1.4036	2.4361	3.7094	4.2177	3.7094	2.4361		2.6620	4.5744	5.2976	4.5744	2.6620	1.0068	1.0068
H8	2.1525	1.0824	2.1512	3.4037	3.8665	3.3962	2.6620		2.4652	4.2964	4.9479	4.2909	3.5993	2.4178
H9	3.3998	2.1411	1.0815	2.1519	3.3893	3.8655	4.5744	2.4652		2.4859	4.2892	4.9479	5.3744	4.6667
H10	3.8953	3.4037	2.1555	1.0801	2.1555	3.4037	5.2976	4.2964	2.4859		2.4859	4.2964	5.7913	5.7913
H11	3.3998	3.8655	3.3893	2.1519	1.0815	2.1411	4.5744	4.9479	4.2892	2.4859		2.4652	4.6667	5.3744
H12	2.1525	3.3962	3.8665	3.4037	2.1512	1.0824	2.6620	4.2909	4.9479	4.2964	2.4652		2.4178	3.5993
H13	2.0310	3.2714	4.4391	4.7269	3.9649	2.5887	1.0068	3.5993	5.3744	5.7913	4.6667	2.4178		1.6568
H14	2.0310	2.5887	3.9649	4.7269	4.4391	3.2714	1.0068	2.4178	4.6667	5.7913	5.3744	3.5993	1.6568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.366	C1	C2	H8	119.509
C1	C6	C5	120.366	C1	C6	H12	119.509
C1	N7	H13	113.819	C1	N7	H14	113.819
C2	C1	C6	118.875	C2	C1	N7	120.505
C2	C3	C4	120.702	C2	C3	H9	119.242
C3	C2	H8	120.125	C3	C4	C5	118.985
C3	C4	H10	120.507	C4	C3	H9	120.056
C4	C5	C6	120.702	C4	C5	H11	120.056
C5	C4	H10	120.507	C5	C6	H12	120.125
C6	C1	N7	120.505	C6	C5	H11	119.242
H13	N7	H14	110.734

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP3/6-31+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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All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)