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	hartrees
Energy at 0K	-287.722608
Energy at 298.15K	-287.730658
HF Energy	-287.722608
Nuclear repulsion energy	271.999386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3567	3434	17.70
2	A'	3197	3078	12.64
3	A'	3174	3056	3.24
4	A'	3157	3039	17.43
5	A'	1661	1599	137.51
6	A'	1646	1585	19.39
7	A'	1536	1479	61.24
8	A'	1303	1254	64.94
9	A'	1203	1158	9.80
10	A'	1050	1011	2.97
11	A'	1016	978	2.09
12	A'	982	945	0.08
13	A'	893	859	8.30
14	A'	834	803	3.58
15	A'	768	739	62.47
16	A'	706	680	28.12
17	A'	581	560	224.21
18	A'	538	518	11.02
19	A'	506	487	89.29
20	A'	222	213	5.24
21	A"	3664	3527	14.28
22	A"	3180	3061	33.35
23	A"	3159	3040	4.08
24	A"	1629	1568	5.30
25	A"	1506	1450	1.63
26	A"	1374	1323	0.02
27	A"	1348	1297	7.57
28	A"	1181	1137	2.18
29	A"	1136	1094	4.08
30	A"	1066	1026	2.68
31	A"	967	931	0.00
32	A"	830	799	0.04
33	A"	638	614	0.31
34	A"	419	404	0.17
35	A"	384	370	0.18
36	A"	296	285	17.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.934	0.000
C2	0.004	0.220	1.203
C3	0.004	-1.168	1.198
C4	0.005	-1.874	0.000
C5	0.004	-1.168	-1.198
C6	0.004	0.220	-1.203
N7	0.064	2.332	0.000
H8	0.008	0.758	2.142
H9	0.003	-1.700	2.140
H10	0.004	-2.955	0.000
H11	0.003	-1.700	-2.140
H12	0.008	0.758	-2.142
H13	-0.308	2.768	-0.831
H14	-0.308	2.768	0.831

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3986	2.4189	2.8078	2.4189	1.3986	1.3998	2.1495	3.3936	3.8889	3.3936	2.1495	2.0373	2.0373
C2	1.3986		1.3875	2.4144	2.7723	2.4051	2.4317	1.0834	2.1364	3.3949	3.8545	3.3880	3.2747	2.5939
C3	2.4189	1.3875		1.3903	2.3952	2.7723	3.6999	2.1455	1.0822	2.1514	3.3796	3.8556	4.4384	3.9650
C4	2.8078	2.4144	1.3903		1.3903	2.4144	4.2068	3.3941	2.1469	1.0811	2.1469	3.3941	4.7259	4.7259
C5	2.4189	2.7723	2.3952	1.3903		1.3875	3.6999	3.8556	3.3796	2.1514	1.0822	2.1455	3.9650	4.4384
C6	1.3986	2.4051	2.7723	2.4144	1.3875		2.4317	3.3880	3.8545	3.3949	2.1364	1.0834	2.5939	3.2747
N7	1.3998	2.4317	3.6999	4.2068	3.6999	2.4317		2.6589	4.5655	5.2878	4.5655	2.6589	1.0087	1.0087
H8	2.1495	1.0834	2.1455	3.3941	3.8556	3.3880	2.6589		2.4587	4.2872	4.9378	4.2847	3.6022	2.4203
H9	3.3936	2.1364	1.0822	2.1469	3.3796	3.8545	4.5655	2.4587		2.4806	4.2796	4.9378	5.3743	4.6662
H10	3.8889	3.3949	2.1514	1.0811	2.1514	3.3949	5.2878	4.2872	2.4806		2.4806	4.2872	5.7913	5.7913
H11	3.3936	3.8545	3.3796	2.1469	1.0822	2.1364	4.5655	4.9378	4.2796	2.4806		2.4587	4.6662	5.3743
H12	2.1495	3.3880	3.8556	3.3941	2.1455	1.0834	2.6589	4.2847	4.9378	4.2872	2.4587		2.4203	3.6022
H13	2.0373	3.2747	4.4384	4.7259	3.9650	2.5939	1.0087	3.6022	5.3743	5.7913	4.6662	2.4203		1.6612
H14	2.0373	2.5939	3.9650	4.7259	4.4384	3.2747	1.0087	2.4203	4.6662	5.7913	5.3743	3.6022	1.6612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.501	C1	C2	H8	119.469
C1	C6	C5	120.501	C1	C6	H12	119.469
C1	N7	H13	114.561	C1	N7	H14	114.561
C2	C1	C6	118.590	C2	C1	N7	120.675
C2	C3	C4	120.731	C2	C3	H9	119.261
C3	C2	H8	120.030	C3	C4	C5	118.947
C3	C4	H10	120.527	C4	C3	H9	120.008
C4	C5	C6	120.731	C4	C5	H11	120.008
C5	C4	H10	120.527	C5	C6	H12	120.030
C6	C1	N7	120.675	C6	C5	H11	119.261
H13	N7	H14	110.866

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/Def2TZVPP

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	0.190
2	C	-0.177
3	C	-0.110
4	C	-0.162
5	C	-0.110
6	C	-0.177
7	N	-0.293
8	H	0.098
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.098
13	H	0.143
14	H	0.143

	x	y	z	Total
	-0.919	1.353	0.000	1.636
CHELPG
AIM
ESP

	x	y	z
x	6.599	-0.056	0.000
y	-0.056	14.957	0.000
z	0.000	0.000	12.474

<r²>	191.640
(<r²>)^1/2	13.843

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)