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	hartrees
Energy at 0K	-287.712926
Energy at 298.15K	-287.721016
HF Energy	-287.712926
Nuclear repulsion energy	272.031450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3559	3440	15.01
2	A'	3192	3086	14.21
3	A'	3169	3064	3.52
4	A'	3152	3047	17.78
5	A'	1662	1606	134.42
6	A'	1647	1592	16.39
7	A'	1537	1485	60.20
8	A'	1304	1260	60.13
9	A'	1203	1163	9.06
10	A'	1051	1016	2.80
11	A'	1016	982	1.81
12	A'	987	954	0.09
13	A'	891	861	9.14
14	A'	834	806	3.03
15	A'	768	742	61.53
16	A'	709	685	27.24
17	A'	597	578	247.30
18	A'	538	520	6.79
19	A'	508	491	73.00
20	A'	222	215	5.04
21	A"	3656	3534	12.16
22	A"	3175	3069	36.77
23	A"	3153	3048	4.40
24	A"	1629	1575	5.16
25	A"	1506	1456	1.90
26	A"	1375	1329	0.00
27	A"	1347	1302	7.96
28	A"	1181	1142	2.20
29	A"	1139	1101	3.85
30	A"	1067	1032	2.62
31	A"	969	937	0.00
32	A"	831	803	0.03
33	A"	638	617	0.31
34	A"	420	406	0.22
35	A"	383	371	0.20
36	A"	296	286	17.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.934	0.000
C2	0.003	0.220	1.202
C3	0.003	-1.167	1.197
C4	0.003	-1.874	0.000
C5	0.003	-1.167	-1.197
C6	0.003	0.220	-1.202
N7	0.067	2.330	0.000
H8	0.009	0.758	2.142
H9	0.002	-1.699	2.139
H10	0.003	-2.954	0.000
H11	0.002	-1.699	-2.139
H12	0.009	0.758	-2.142
H13	-0.297	2.768	-0.832
H14	-0.297	2.768	0.832

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3988	2.4186	2.8081	2.4186	1.3988	1.3966	2.1493	3.3930	3.8889	3.3930	2.1493	2.0353	2.0353
C2	1.3988		1.3868	2.4141	2.7714	2.4049	2.4293	1.0831	2.1354	3.3943	3.8536	3.3876	3.2743	2.5922
C3	2.4186	1.3868		1.3900	2.3941	2.7714	3.6964	2.1449	1.0822	2.1512	3.3786	3.8545	4.4373	3.9631
C4	2.8081	2.4141	1.3900		1.3900	2.4141	4.2037	3.3936	2.1465	1.0808	2.1465	3.3936	4.7249	4.7249
C5	2.4186	2.7714	2.3941	1.3900		1.3868	3.6964	3.8545	3.3786	2.1512	1.0822	2.1449	3.9631	4.4373
C6	1.3988	2.4049	2.7714	2.4141	1.3868		2.4293	3.3876	3.8536	3.3943	2.1354	1.0831	2.5922	3.2743
N7	1.3966	2.4293	3.6964	4.2037	3.6964	2.4293		2.6571	4.5620	5.2844	4.5620	2.6571	1.0080	1.0080
H8	2.1493	1.0831	2.1449	3.3936	3.8545	3.3876	2.6571		2.4576	4.2865	4.9367	4.2841	3.6021	2.4181
H9	3.3930	2.1354	1.0822	2.1465	3.3786	3.8536	4.5620	2.4576		2.4805	4.2788	4.9367	5.3732	4.6639
H10	3.8889	3.3943	2.1512	1.0808	2.1512	3.3943	5.2844	4.2865	2.4805		2.4805	4.2865	5.7901	5.7901
H11	3.3930	3.8536	3.3786	2.1465	1.0822	2.1354	4.5620	4.9367	4.2788	2.4805		2.4576	4.6639	5.3732
H12	2.1493	3.3876	3.8545	3.3936	2.1449	1.0831	2.6571	4.2841	4.9367	4.2865	2.4576		2.4181	3.6021
H13	2.0353	3.2743	4.4373	4.7249	3.9631	2.5922	1.0080	3.6021	5.3732	5.7901	4.6639	2.4181		1.6639
H14	2.0353	2.5922	3.9631	4.7249	4.4373	3.2743	1.0080	2.4181	4.6639	5.7901	5.3732	3.6021	1.6639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.505	C1	C2	H8	119.445
C1	C6	C5	120.505	C1	C6	H12	119.445
C1	N7	H13	114.684	C1	N7	H14	114.684
C2	C1	C6	118.546	C2	C1	N7	120.688
C2	C3	C4	120.773	C2	C3	H9	119.226
C3	C2	H8	120.049	C3	C4	C5	118.898
C3	C4	H10	120.551	C4	C3	H9	120.002
C4	C5	C6	120.773	C4	C5	H11	120.002
C5	C4	H10	120.551	C5	C6	H12	120.049
C6	C1	N7	120.688	C6	C5	H11	119.226
H13	N7	H14	111.253

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYPultrafine/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	0.172
2	C	-0.146
3	C	-0.099
4	C	-0.138
5	C	-0.099
6	C	-0.146
7	N	-0.287
8	H	0.082
9	H	0.101
10	H	0.099
11	H	0.101
12	H	0.082
13	H	0.139
14	H	0.139

	x	y	z	Total
	-0.937	1.361	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	5.766	-0.086	0.001
y	-0.086	14.714	0.000
z	0.001	0.000	12.287

<r²>	191.457
(<r²>)^1/2	13.837

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)