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	hartrees
Energy at 0K	-287.243064
Energy at 298.15K	-287.250913
Nuclear repulsion energy	269.827617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3489	3441	9.77
2	A'	3144	3101	14.86
3	A'	3120	3077	2.28
4	A'	3102	3060	19.11
5	A'	1633	1611	136.47
6	A'	1609	1586	12.96
7	A'	1502	1481	52.04
8	A'	1293	1275	42.60
9	A'	1171	1155	7.33
10	A'	1030	1016	2.37
11	A'	979	966	0.50
12	A'	934	921	0.08
13	A'	838	827	8.13
14	A'	815	804	1.42
15	A'	732	722	62.02
16	A'	680	671	11.56
17	A'	581	573	286.25
18	A'	520	513	5.15
19	A'	489	483	60.48
20	A'	215	212	4.82
21	A"	3598	3549	8.98
22	A"	3125	3082	38.06
23	A"	3103	3061	5.25
24	A"	1598	1576	3.96
25	A"	1468	1448	1.03
26	A"	1376	1357	7.76
27	A"	1319	1301	0.02
28	A"	1149	1134	1.07
29	A"	1111	1096	3.45
30	A"	1046	1031	2.81
31	A"	909	896	0.00
32	A"	792	781	0.13
33	A"	614	605	0.30
34	A"	402	396	0.32
35	A"	373	368	0.12
36	A"	307	302	19.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.945	0.000
C2	0.003	0.223	1.214
C3	0.003	-1.176	1.208
C4	0.002	-1.889	0.000
C5	0.003	-1.176	-1.208
C6	0.003	0.223	-1.214
N7	0.069	2.342	0.000
H8	0.006	0.769	2.164
H9	-0.000	-1.713	2.162
H10	0.000	-2.982	0.000
H11	-0.000	-1.713	-2.162
H12	0.006	0.769	-2.164
H13	-0.294	2.786	-0.842
H14	-0.294	2.786	0.842

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4129	2.4410	2.8346	2.4410	1.4129	1.3986	2.1714	3.4264	3.9278	3.4264	2.1714	2.0457	2.0457
C2	1.4129		1.3986	2.4361	2.7968	2.4283	2.4437	1.0957	2.1553	3.4274	3.8914	3.4221	3.2992	2.6072
C3	2.4410	1.3986		1.4028	2.4157	2.7968	3.7205	2.1669	1.0946	2.1731	3.4119	3.8925	4.4705	3.9899
C4	2.8346	2.4361	1.4028		1.4028	2.4361	4.2322	3.4275	2.1687	1.0932	2.1687	3.4275	4.7597	4.7597
C5	2.4410	2.7968	2.4157	1.4028		1.3986	3.7205	3.8925	3.4119	2.1731	1.0946	2.1669	3.9899	4.4705
C6	1.4129	2.4283	2.7968	2.4361	1.3986		2.4437	3.4221	3.8914	3.4274	2.1553	1.0957	2.6072	3.2992
N7	1.3986	2.4437	3.7205	4.2322	3.7205	2.4437		2.6767	4.5961	5.3253	4.5961	2.6767	1.0182	1.0182
H8	2.1714	1.0957	2.1669	3.4275	3.8925	3.4221	2.6767		2.4817	4.3306	4.9871	4.3284	3.6325	2.4309
H9	3.4264	2.1553	1.0946	2.1687	3.4119	3.8914	4.5961	2.4817		2.5066	4.3230	4.9871	5.4174	4.6980
H10	3.9278	3.4274	2.1731	1.0932	2.1731	3.4274	5.3253	4.3306	2.5066		2.5066	4.3306	5.8370	5.8370
H11	3.4264	3.8914	3.4119	2.1687	1.0946	2.1553	4.5961	4.9871	4.3230	2.5066		2.4817	4.6980	5.4174
H12	2.1714	3.4221	3.8925	3.4275	2.1669	1.0957	2.6767	4.3284	4.9871	4.3306	2.4817		2.4309	3.6325
H13	2.0457	3.2992	4.4705	4.7597	3.9899	2.6072	1.0182	3.6325	5.4174	5.8370	4.6980	2.4309		1.6833
H14	2.0457	2.6072	3.9899	4.7597	4.4705	3.2992	1.0182	2.4309	4.6980	5.8370	5.4174	3.6325	1.6833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.503	C1	C2	H8	119.358
C1	C6	C5	120.503	C1	C6	H12	119.358
C1	N7	H13	114.743	C1	N7	H14	114.743
C2	C1	C6	118.478	C2	C1	N7	120.726
C2	C3	C4	120.825	C2	C3	H9	119.136
C3	C2	H8	120.139	C3	C4	C5	118.867
C3	C4	H10	120.566	C4	C3	H9	120.039
C4	C5	C6	120.825	C4	C5	H11	120.039
C5	C4	H10	120.566	C5	C6	H12	120.139
C6	C1	N7	120.726	C6	C5	H11	119.136
H13	N7	H14	111.501

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	0.254
2	C	-0.119
3	C	-0.107
4	C	-0.105
5	C	-0.107
6	C	-0.119
7	N	-0.643
8	H	0.080
9	H	0.091
10	H	0.087
11	H	0.091
12	H	0.080
13	H	0.259
14	H	0.259

	x	y	z	Total
	-1.084	1.493	0.000	1.845
CHELPG
AIM
ESP

	x	y	z
x	3.770	-0.109	0.000
y	-0.109	14.207	0.000
z	0.000	0.000	11.670

<r²>	193.370
(<r²>)^1/2	13.906

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)