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	hartrees
Energy at 0K	-287.305370
Energy at 298.15K	-287.313225
Nuclear repulsion energy	270.255812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3450	11.06
2	A'	3129	3101	14.71
3	A'	3105	3077	2.58
4	A'	3087	3058	20.27
5	A'	1621	1606	152.54
6	A'	1601	1587	7.68
7	A'	1489	1476	57.79
8	A'	1284	1272	41.80
9	A'	1164	1153	8.24
10	A'	1025	1015	3.60
11	A'	980	971	0.85
12	A'	934	926	0.02
13	A'	837	830	7.42
14	A'	813	806	1.83
15	A'	731	725	61.80
16	A'	679	672	28.52
17	A'	574	569	270.31
18	A'	521	516	6.16
19	A'	488	484	66.97
20	A'	212	210	5.06
21	A"	3582	3549	9.37
22	A"	3110	3082	37.92
23	A"	3087	3059	5.82
24	A"	1585	1570	4.35
25	A"	1457	1444	1.37
26	A"	1359	1346	8.52
27	A"	1316	1304	0.01
28	A"	1144	1133	1.28
29	A"	1106	1096	3.99
30	A"	1040	1030	3.83
31	A"	913	905	0.00
32	A"	785	778	0.07
33	A"	614	609	0.35
34	A"	400	397	0.31
35	A"	371	367	0.24
36	A"	297	295	18.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.945	0.000
C2	0.002	0.222	1.211
C3	0.002	-1.174	1.205
C4	0.002	-1.886	0.000
C5	0.002	-1.174	-1.205
C6	0.002	0.222	-1.211
N7	0.070	2.340	0.000
H8	0.006	0.766	2.161
H9	0.000	-1.711	2.158
H10	0.001	-2.978	0.000
H11	0.000	-1.711	-2.158
H12	0.006	0.766	-2.161
H13	-0.285	2.786	-0.842
H14	-0.285	2.786	0.842

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4107	2.4376	2.8310	2.4376	1.4107	1.3968	2.1682	3.4215	3.9226	3.4215	2.1682	2.0454	2.0454
C2	1.4107		1.3959	2.4314	2.7909	2.4227	2.4409	1.0943	2.1518	3.4213	3.8838	3.4157	3.2980	2.6071
C3	2.4376	1.3959		1.4001	2.4107	2.7909	3.7155	2.1624	1.0930	2.1695	3.4054	3.8851	4.4678	3.9876
C4	2.8310	2.4314	1.4001		1.4001	2.4314	4.2267	3.4209	2.1646	1.0915	2.1646	3.4209	4.7569	4.7569
C5	2.4376	2.7909	2.4107	1.4001		1.3959	3.7155	3.8851	3.4054	2.1695	1.0930	2.1624	3.9876	4.4678
C6	1.4107	2.4227	2.7909	2.4314	1.3959		2.4409	3.4157	3.8838	3.4213	2.1518	1.0943	2.6071	3.2980
N7	1.3968	2.4409	3.7155	4.2267	3.7155	2.4409		2.6741	4.5899	5.3182	4.5899	2.6741	1.0170	1.0170
H8	2.1682	1.0943	2.1624	3.4209	3.8851	3.4157	2.6741		2.4766	4.3225	4.9781	4.3216	3.6312	2.4305
H9	3.4215	2.1518	1.0930	2.1646	3.4054	3.8838	4.5899	2.4766		2.5021	4.3150	4.9781	5.4135	4.6945
H10	3.9226	3.4213	2.1695	1.0915	2.1695	3.4213	5.3182	4.3225	2.5021		2.5021	4.3225	5.8327	5.8327
H11	3.4215	3.8838	3.4054	2.1646	1.0930	2.1518	4.5899	4.9781	4.3150	2.5021		2.4766	4.6945	5.4135
H12	2.1682	3.4157	3.8851	3.4209	2.1624	1.0943	2.6741	4.3216	4.9781	4.3225	2.4766		2.4305	3.6312
H13	2.0454	3.2980	4.4678	4.7569	3.9876	2.6071	1.0170	3.6312	5.4135	5.8327	4.6945	2.4305		1.6842
H14	2.0454	2.6071	3.9876	4.7569	4.4678	3.2980	1.0170	2.4305	4.6945	5.8327	5.4135	3.6312	1.6842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.582	C1	C2	H8	119.362
C1	C6	C5	120.582	C1	C6	H12	119.362
C1	N7	H13	114.948	C1	N7	H14	114.948
C2	C1	C6	118.344	C2	C1	N7	120.786
C2	C3	C4	120.825	C2	C3	H9	119.165
C3	C2	H8	120.055	C3	C4	C5	118.841
C3	C4	H10	120.579	C4	C3	H9	120.010
C4	C5	C6	120.825	C4	C5	H11	120.010
C5	C4	H10	120.579	C5	C6	H12	120.055
C6	C1	N7	120.786	C6	C5	H11	119.165
H13	N7	H14	111.788

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBE/6-311G**

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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Number	Element	Mulliken
1	C	0.086
2	C	-0.076
3	C	-0.108
4	C	-0.103
5	C	-0.108
6	C	-0.076
7	N	-0.467
8	H	0.086
9	H	0.090
10	H	0.088
11	H	0.090
12	H	0.086
13	H	0.206
14	H	0.206

	x	y	z	Total
	-0.992	1.567	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	4.915	-0.086	0.000
y	-0.086	14.786	0.000
z	0.000	0.000	12.192

<r²>	193.305
(<r²>)^1/2	13.903

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)