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	hartrees
Energy at 0K	-287.492568
Energy at 298.15K	-287.500605
Nuclear repulsion energy	271.614913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3432	15.11
2	A'	3227	3101	12.28
3	A'	3202	3078	3.64
4	A'	3184	3060	17.35
5	A'	1689	1623	121.21
6	A'	1630	1567	41.66
7	A'	1538	1478	59.41
8	A'	1325	1273	43.20
9	A'	1186	1140	7.48
10	A'	1056	1015	3.08
11	A'	1002	963	0.20
12	A'	990	952	0.10
13	A'	886	851	7.62
14	A'	837	804	2.34
15	A'	766	737	58.99
16	A'	706	678	17.56
17	A'	608	584	262.57
18	A'	527	507	1.01
19	A'	506	486	62.69
20	A'	222	213	5.11
21	A"	3675	3533	12.75
22	A"	3207	3083	34.08
23	A"	3186	3062	3.39
24	A"	1660	1596	4.75
25	A"	1502	1444	1.42
26	A"	1398	1344	10.74
27	A"	1341	1289	0.00
28	A"	1163	1118	1.16
29	A"	1132	1089	3.96
30	A"	1070	1029	4.07
31	A"	969	932	0.00
32	A"	827	795	0.07
33	A"	621	596	0.30
34	A"	414	398	0.24
35	A"	374	359	0.09
36	A"	293	281	18.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.940	0.000
C2	0.003	0.221	1.204
C3	0.003	-1.168	1.198
C4	0.004	-1.877	0.000
C5	0.003	-1.168	-1.198
C6	0.003	0.221	-1.204
N7	0.068	2.329	0.000
H8	0.006	0.764	2.151
H9	0.001	-1.703	2.149
H10	0.002	-2.967	0.000
H11	0.001	-1.703	-2.149
H12	0.006	0.764	-2.151
H13	-0.310	2.763	-0.834
H14	-0.310	2.763	0.834

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4020	2.4246	2.8167	2.4246	1.4020	1.3911	2.1583	3.4064	3.9063	3.4064	2.1583	2.0296	2.0296
C2	1.4020		1.3894	2.4192	2.7752	2.4080	2.4284	1.0918	2.1442	3.4077	3.8661	3.3988	3.2729	2.5876
C3	2.4246	1.3894		1.3923	2.3967	2.7752	3.6975	2.1546	1.0910	2.1612	3.3899	3.8670	4.4365	3.9605
C4	2.8167	2.4192	1.3923		1.3923	2.4192	4.2068	3.4066	2.1560	1.0896	2.1560	3.4066	4.7249	4.7249
C5	2.4246	2.7752	2.3967	1.3923		1.3894	3.6975	3.8670	3.3899	2.1612	1.0910	2.1546	3.9605	4.4365
C6	1.4020	2.4080	2.7752	2.4192	1.3894		2.4284	3.3988	3.8661	3.4077	2.1442	1.0918	2.5876	3.2729
N7	1.3911	2.4284	3.6975	4.2068	3.6975	2.4284		2.6609	4.5700	5.2963	4.5700	2.6609	1.0132	1.0132
H8	2.1583	1.0918	2.1546	3.4066	3.8670	3.3988	2.6609		2.4677	4.3067	4.9580	4.3024	3.6064	2.4146
H9	3.4064	2.1442	1.0910	2.1560	3.3899	3.8661	4.5700	2.4677		2.4928	4.2980	4.9580	5.3800	4.6665
H10	3.9063	3.4077	2.1612	1.0896	2.1612	3.4077	5.2963	4.3067	2.4928		2.4928	4.3067	5.7986	5.7986
H11	3.4064	3.8661	3.3899	2.1560	1.0910	2.1442	4.5700	4.9580	4.2980	2.4928		2.4677	4.6665	5.3800
H12	2.1583	3.3988	3.8670	3.4066	2.1546	1.0918	2.6609	4.3024	4.9580	4.3067	2.4677		2.4146	3.6064
H13	2.0296	3.2729	4.4365	4.7249	3.9605	2.5876	1.0132	3.6064	5.3800	5.7986	4.6665	2.4146		1.6678
H14	2.0296	2.5876	3.9605	4.7249	4.4365	3.2729	1.0132	2.4146	4.6665	5.7986	5.3800	3.6064	1.6678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.588	C1	C2	H8	119.354
C1	C6	C5	120.588	C1	C6	H12	119.354
C1	N7	H13	114.247	C1	N7	H14	114.247
C2	C1	C6	118.358	C2	C1	N7	120.786
C2	C3	C4	120.843	C2	C3	H9	119.149
C3	C2	H8	120.058	C3	C4	C5	118.780
C3	C4	H10	120.610	C4	C3	H9	120.008
C4	C5	C6	120.843	C4	C5	H11	120.008
C5	C4	H10	120.610	C5	C6	H12	120.058
C6	C1	N7	120.786	C6	C5	H11	119.149
H13	N7	H14	110.790

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/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	-0.036
2	C	0.022
3	C	0.023
4	C	0.000
5	C	0.023
6	C	0.022
7	N	-0.137
8	H	-0.026
9	H	-0.016
10	H	-0.022
11	H	-0.016
12	H	-0.026
13	H	0.093
14	H	0.093

	x	y	z	Total
	-1.023	1.453	0.000	1.776
CHELPG
AIM
ESP

	x	y	z
x	4.213	-0.132	0.000
y	-0.132	14.010	0.000
z	0.000	0.000	11.754

<r²>	191.343
(<r²>)^1/2	13.833

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)