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	hartrees
Energy at 0K	-287.523214
Energy at 298.15K	-287.531140
HF Energy	-287.523214
Nuclear repulsion energy	271.072786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3503	3449	9.45
2	A'	3144	3096	16.73
3	A'	3120	3073	4.35
4	A'	3103	3055	20.65
5	A'	1629	1605	94.39
6	A'	1609	1584	54.97
7	A'	1499	1476	55.62
8	A'	1274	1254	67.71
9	A'	1177	1159	9.46
10	A'	1028	1013	3.16
11	A'	996	981	1.98
12	A'	957	943	0.06
13	A'	860	846	6.93
14	A'	817	805	3.02
15	A'	742	730	57.15
16	A'	686	675	29.89
17	A'	579	570	219.35
18	A'	527	518	11.00
19	A'	489	482	69.08
20	A'	210	207	5.09
21	A"	3603	3548	11.36
22	A"	3126	3078	43.66
23	A"	3104	3057	4.99
24	A"	1588	1563	3.61
25	A"	1470	1448	1.02
26	A"	1348	1327	5.82
27	A"	1340	1320	0.23
28	A"	1156	1139	1.41
29	A"	1116	1099	2.63
30	A"	1047	1031	3.78
31	A"	938	924	0.00
32	A"	801	789	0.02
33	A"	623	614	0.27
34	A"	404	398	0.18
35	A"	378	372	0.11
36	A"	293	288	16.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.938	0.000
C2	0.002	0.221	1.208
C3	0.002	-1.171	1.203
C4	0.003	-1.881	0.000
C5	0.002	-1.171	-1.203
C6	0.002	0.221	-1.208
N7	0.066	2.335	0.000
H8	0.007	0.762	2.151
H9	0.001	-1.706	2.149
H10	0.002	-2.966	0.000
H11	0.001	-1.706	-2.149
H12	0.007	0.762	-2.151
H13	-0.286	2.780	-0.836
H14	-0.286	2.780	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4050	2.4282	2.8190	2.4282	1.4050	1.3986	2.1586	3.4069	3.9041	3.4069	2.1586	2.0427	2.0427
C2	1.4050		1.3923	2.4244	2.7840	2.4164	2.4360	1.0874	2.1440	3.4083	3.8705	3.4029	3.2876	2.6013
C3	2.4282	1.3923		1.3964	2.4053	2.7840	3.7077	2.1537	1.0865	2.1603	3.3936	3.8714	4.4552	3.9782
C4	2.8190	2.4244	1.3964		1.3964	2.4244	4.2167	3.4079	2.1557	1.0851	2.1557	3.4079	4.7435	4.7435
C5	2.4282	2.7840	2.4053	1.3964		1.3923	3.7077	3.8714	3.3936	2.1603	1.0865	2.1537	3.9782	4.4552
C6	1.4050	2.4164	2.7840	2.4244	1.3923		2.4360	3.4029	3.8705	3.4083	2.1440	1.0874	2.6013	3.2876
N7	1.3986	2.4360	3.7077	4.2167	3.7077	2.4360		2.6659	4.5772	5.3016	4.5772	2.6659	1.0100	1.0100
H8	2.1586	1.0874	2.1537	3.4079	3.8714	3.4029	2.6659		2.4679	4.3043	4.9579	4.3028	3.6168	2.4259
H9	3.4069	2.1440	1.0865	2.1557	3.3936	3.8705	4.5772	2.4679		2.4909	4.2972	4.9579	5.3952	4.6821
H10	3.9041	3.4083	2.1603	1.0851	2.1603	3.4083	5.3016	4.3043	2.4909		2.4909	4.3043	5.8131	5.8131
H11	3.4069	3.8705	3.3936	2.1557	1.0865	2.1440	4.5772	4.9579	4.2972	2.4909		2.4679	4.6821	5.3952
H12	2.1586	3.4029	3.8714	3.4079	2.1537	1.0874	2.6659	4.3028	4.9579	4.3043	2.4679		2.4259	3.6168
H13	2.0427	3.2876	4.4552	4.7435	3.9782	2.6013	1.0100	3.6168	5.3952	5.8131	4.6821	2.4259		1.6724
H14	2.0427	2.6013	3.9782	4.7435	4.4552	3.2876	1.0100	2.4259	4.6821	5.8131	5.3952	3.6168	1.6724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.464	C1	C2	H8	119.466
C1	C6	C5	120.464	C1	C6	H12	119.466
C1	N7	H13	115.058	C1	N7	H14	115.058
C2	C1	C6	118.616	C2	C1	N7	120.657
C2	C3	C4	120.769	C2	C3	H9	119.238
C3	C2	H8	120.070	C3	C4	C5	118.919
C3	C4	H10	120.541	C4	C3	H9	119.993
C4	C5	C6	120.769	C4	C5	H11	119.993
C5	C4	H10	120.541	C5	C6	H12	120.070
C6	C1	N7	120.657	C6	C5	H11	119.238
H13	N7	H14	111.775

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B97D3/aug-cc-pVTZ

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	1.210
2	C	-0.709
3	C	-0.293
4	C	-0.257
5	C	-0.293
6	C	-0.709
7	N	-0.530
8	H	0.305
9	H	0.333
10	H	0.309
11	H	0.333
12	H	0.305
13	H	-0.003
14	H	-0.003

	x	y	z	Total
	-0.911	1.363	0.000	1.639
CHELPG
AIM
ESP

	x	y	z
x	7.697	-0.007	0.000
y	-0.007	16.295	0.000
z	0.000	0.000	13.346

<r²>	192.786
(<r²>)^1/2	13.885

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)