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	hartrees
Energy at 0K	-287.706405
Energy at 298.15K	-287.714394
HF Energy	-287.706405
Nuclear repulsion energy	271.775657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3442	19.00
2	A'	3198	3087	12.26
3	A'	3175	3065	3.12
4	A'	3159	3049	17.91
5	A'	1666	1608	135.57
6	A'	1647	1590	38.30
7	A'	1536	1482	64.69
8	A'	1302	1257	65.25
9	A'	1206	1164	10.52
10	A'	1051	1014	3.46
11	A'	1015	980	2.36
12	A'	948	915	0.04
13	A'	870	840	5.28
14	A'	834	805	3.89
15	A'	753	727	81.91
16	A'	672	648	12.86
17	A'	569	550	228.63
18	A'	538	520	25.70
19	A'	498	481	86.50
20	A'	219	211	5.66
21	A"	3664	3537	13.46
22	A"	3180	3070	33.00
23	A"	3160	3050	4.28
24	A"	1627	1570	5.91
25	A"	1506	1454	1.54
26	A"	1375	1327	0.02
27	A"	1345	1299	7.98
28	A"	1186	1145	2.36
29	A"	1138	1099	4.95
30	A"	1065	1028	2.82
31	A"	937	904	0.00
32	A"	821	792	0.08
33	A"	639	617	0.36
34	A"	413	399	0.24
35	A"	385	371	0.30
36	A"	288	278	18.76

Atom	x (Å)	y (Å)	z (Å)
C1	-0.001	0.935	0.000
C2	0.005	0.220	1.204
C3	0.005	-1.170	1.199
C4	0.004	-1.878	0.000
C5	0.005	-1.170	-1.199
C6	0.005	0.220	-1.204
N7	0.059	2.335	0.000
H8	0.012	0.758	2.146
H9	0.006	-1.703	2.143
H10	0.004	-2.960	0.000
H11	0.006	-1.703	-2.143
H12	0.012	0.758	-2.146
H13	-0.294	2.780	-0.835
H14	-0.294	2.780	0.835

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4008	2.4226	2.8126	2.4226	1.4008	1.4013	2.1535	3.3986	3.8951	3.3986	2.1535	2.0457	2.0457
C2	1.4008		1.3895	2.4185	2.7764	2.4088	2.4349	1.0846	2.1393	3.4001	3.8602	3.3935	3.2863	2.6038
C3	2.4226	1.3895		1.3926	2.3986	2.7764	3.7048	2.1476	1.0839	2.1548	3.3847	3.8611	4.4525	3.9776
C4	2.8126	2.4185	1.3926		1.3926	2.4185	4.2130	3.3987	2.1503	1.0824	2.1503	3.3987	4.7408	4.7408
C5	2.4226	2.7764	2.3986	1.3926		1.3895	3.7048	3.8611	3.3847	2.1548	1.0839	2.1476	3.9776	4.4525
C6	1.4008	2.4088	2.7764	2.4185	1.3895		2.4349	3.3935	3.8602	3.4001	2.1393	1.0846	2.6038	3.2863
N7	1.4013	2.4349	3.7048	4.2130	3.7048	2.4349		2.6638	4.5716	5.2954	4.5716	2.6638	1.0095	1.0095
H8	2.1535	1.0846	2.1476	3.3987	3.8611	3.3935	2.6638		2.4604	4.2928	4.9449	4.2922	3.6147	2.4294
H9	3.3986	2.1393	1.0839	2.1503	3.3847	3.8602	4.5716	2.4604		2.4848	4.2864	4.9449	5.3896	4.6790
H10	3.8951	3.4001	2.1548	1.0824	2.1548	3.4001	5.2954	4.2928	2.4848		2.4848	4.2928	5.8077	5.8077
H11	3.3986	3.8602	3.3847	2.1503	1.0839	2.1393	4.5716	4.9449	4.2864	2.4848		2.4604	4.6790	5.3896
H12	2.1535	3.3935	3.8611	3.3987	2.1476	1.0846	2.6638	4.2922	4.9449	4.2928	2.4604		2.4294	3.6147
H13	2.0457	3.2863	4.4525	4.7408	3.9776	2.6038	1.0095	3.6147	5.3896	5.8077	4.6790	2.4294		1.6690
H14	2.0457	2.6038	3.9776	4.7408	4.4525	3.2863	1.0095	2.4294	4.6790	5.8077	5.3896	3.6147	1.6690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.500	C1	C2	H8	119.547
C1	C6	C5	120.500	C1	C6	H12	119.547
C1	N7	H13	115.142	C1	N7	H14	115.142
C2	C1	C6	118.580	C2	C1	N7	120.665
C2	C3	C4	120.754	C2	C3	H9	119.235
C3	C2	H8	119.953	C3	C4	C5	118.910
C3	C4	H10	120.545	C4	C3	H9	120.011
C4	C5	C6	120.754	C4	C5	H11	120.011
C5	C4	H10	120.545	C5	C6	H12	119.953
C6	C1	N7	120.665	C6	C5	H11	119.235
H13	N7	H14	111.517

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/TZVP

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	0.119
2	C	-0.180
3	C	-0.113
4	C	-0.136
5	C	-0.113
6	C	-0.180
7	N	-0.352
8	H	0.107
9	H	0.104
10	H	0.107
11	H	0.104
12	H	0.107
13	H	0.212
14	H	0.212

	x	y	z	Total
	-0.966	1.342	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	6.299	-0.050	0.000
y	-0.050	14.622	0.000
z	0.000	0.000	12.215

<r²>	191.933
(<r²>)^1/2	13.854

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)