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	hartrees
Energy at 0K	-287.507432
Energy at 298.15K	-287.515441
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3602	3450	18.25
2	A'	3234	3098	11.00
3	A'	3210	3075	3.07
4	A'	3193	3059	17.27
5	A'	1684	1613	143.04
6	A'	1636	1568	39.71
7	A'	1533	1469	65.33
8	A'	1315	1260	56.55
9	A'	1191	1141	8.94
10	A'	1057	1012	3.84
11	A'	1003	961	0.30
12	A'	984	942	0.07
13	A'	886	848	8.36
14	A'	835	800	3.90
15	A'	760	728	66.52
16	A'	703	673	26.61
17	A'	567	543	179.29
18	A'	527	505	2.64
19	A'	499	478	114.35
20	A'	220	211	5.41
21	A"	3711	3555	16.98
22	A"	3216	3080	30.22
23	A"	3194	3059	3.53
24	A"	1660	1590	4.54
25	A"	1499	1436	1.30
26	A"	1392	1333	8.10
27	A"	1343	1287	0.02
28	A"	1167	1118	1.08
29	A"	1131	1083	4.17
30	A"	1067	1022	3.56
31	A"	971	931	0.00
32	A"	827	793	0.02
33	A"	621	595	0.27
34	A"	414	397	0.20
35	A"	372	356	0.11
36	A"	288	276	17.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.936	0.000
C2	0.003	0.222	1.203
C3	0.003	-1.167	1.198
C4	0.003	-1.876	0.000
C5	0.003	-1.167	-1.198
C6	0.003	0.222	-1.203
N7	0.064	2.326	0.000
H8	0.008	0.763	2.149
H9	0.002	-1.702	2.146
H10	0.003	-2.963	0.000
H11	0.002	-1.702	-2.146
H12	0.008	0.763	-2.149
H13	-0.282	2.772	-0.836
H14	-0.282	2.772	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3995	2.4205	2.8115	2.4205	1.3995	1.3914	2.1557	3.4006	3.8986	3.4006	2.1557	2.0372	2.0372
C2	1.3995		1.3887	2.4178	2.7740	2.4068	2.4251	1.0892	2.1420	3.4040	3.8624	3.3955	3.2778	2.5926
C3	2.4205	1.3887		1.3917	2.3959	2.7740	3.6935	2.1513	1.0885	2.1584	3.3865	3.8632	4.4424	3.9661
C4	2.8115	2.4178	1.3917		1.3917	2.4178	4.2020	3.4025	2.1531	1.0871	2.1531	3.4025	4.7307	4.7307
C5	2.4205	2.7740	2.3959	1.3917		1.3887	3.6935	3.8632	3.3865	2.1584	1.0885	2.1513	3.9661	4.4424
C6	1.3995	2.4068	2.7740	2.4178	1.3887		2.4251	3.3955	3.8624	3.4040	2.1420	1.0892	2.5926	3.2778
N7	1.3914	2.4251	3.6935	4.2020	3.6935	2.4251		2.6578	4.5643	5.2890	4.5643	2.6578	1.0084	1.0084
H8	2.1557	1.0892	2.1513	3.4025	3.8632	3.3955	2.6578		2.4645	4.3005	4.9516	4.2974	3.6095	2.4178
H9	3.4006	2.1420	1.0885	2.1531	3.3865	3.8624	4.5643	2.4645		2.4890	4.2922	4.9516	5.3840	4.6705
H10	3.8986	3.4040	2.1584	1.0871	2.1584	3.4040	5.2890	4.3005	2.4890		2.4890	4.3005	5.8022	5.8022
H11	3.4006	3.8624	3.3865	2.1531	1.0885	2.1420	4.5643	4.9516	4.2922	2.4890		2.4645	4.6705	5.3840
H12	2.1557	3.3955	3.8632	3.4025	2.1513	1.0892	2.6578	4.2974	4.9516	4.3005	2.4645		2.4178	3.6095
H13	2.0372	3.2778	4.4424	4.7307	3.9661	2.5926	1.0084	3.6095	5.3840	5.8022	4.6705	2.4178		1.6713
H14	2.0372	2.5926	3.9661	4.7307	4.4424	3.2778	1.0084	2.4178	4.6705	5.8022	5.3840	3.6095	1.6713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.475	C1	C2	H8	119.513
C1	C6	C5	120.475	C1	C6	H12	119.513
C1	N7	H13	115.260	C1	N7	H14	115.260
C2	C1	C6	118.603	C2	C1	N7	120.665
C2	C3	C4	120.819	C2	C3	H9	119.193
C3	C2	H8	120.012	C3	C4	C5	118.811
C3	C4	H10	120.595	C4	C3	H9	119.988
C4	C5	C6	120.819	C4	C5	H11	119.988
C5	C4	H10	120.595	C5	C6	H12	120.012
C6	C1	N7	120.665	C6	C5	H11	119.193
H13	N7	H14	111.929

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.545
2	C	0.768
3	C	0.659
4	C	0.422
5	C	0.659
6	C	0.768
7	N	-0.085
8	H	-0.807
9	H	-0.658
10	H	-0.645
11	H	-0.658
12	H	-0.807
13	H	-0.081
14	H	-0.081

	x	y	z	Total
	-0.928	1.285	0.000	1.585
CHELPG
AIM
ESP

	x	y	z
x	7.411	-0.009	0.000
y	-0.009	15.539	0.000
z	0.000	0.000	12.907

<r²>	191.601
(<r²>)^1/2	13.842

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)