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	hartrees
Energy at 0K	-287.410512
Energy at 298.15K	-287.418388
HF Energy	-287.410512
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3405	5.03
2	A'	3150	3088	25.42
3	A'	3126	3065	6.00
4	A'	3109	3048	23.75
5	A'	1668	1635	80.64
6	A'	1632	1600	50.86
7	A'	1519	1489	48.20
8	A'	1292	1267	50.92
9	A'	1190	1167	7.04
10	A'	1037	1017	2.01
11	A'	993	973	0.57
12	A'	935	917	0.15
13	A'	841	824	12.99
14	A'	820	804	1.14
15	A'	735	721	86.39
16	A'	682	668	11.12
17	A'	636	624	304.97
18	A'	527	517	3.79
19	A'	492	482	39.30
20	A'	215	210	5.04
21	A"	3576	3506	5.03
22	A"	3132	3071	62.48
23	A"	3110	3049	7.42
24	A"	1608	1576	3.73
25	A"	1488	1458	1.31
26	A"	1371	1344	7.08
27	A"	1348	1321	0.01
28	A"	1169	1146	1.34
29	A"	1133	1111	2.02
30	A"	1063	1042	3.18
31	A"	908	890	0.00
32	A"	794	778	0.13
33	A"	624	611	0.27
34	A"	403	395	0.35
35	A"	380	372	0.18
36	A"	290	284	22.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.942	0.000
C2	0.003	0.223	1.214
C3	0.003	-1.175	1.208
C4	0.002	-1.887	0.000
C5	0.003	-1.175	-1.208
C6	0.003	0.223	-1.214
N7	0.071	2.344	0.000
H8	0.008	0.767	2.160
H9	0.001	-1.711	2.158
H10	0.000	-2.978	0.000
H11	0.001	-1.711	-2.158
H12	0.008	0.767	-2.160
H13	-0.311	2.778	-0.836
H14	-0.311	2.778	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4109	2.4379	2.8299	2.4379	1.4109	1.4034	2.1675	3.4208	3.9201	3.4208	2.1675	2.0411	2.0411
C2	1.4109		1.3980	2.4342	2.7958	2.4271	2.4450	1.0924	2.1526	3.4228	3.8873	3.4176	3.2904	2.6018
C3	2.4379	1.3980		1.4020	2.4153	2.7958	3.7216	2.1638	1.0915	2.1696	3.4085	3.8882	4.4611	3.9829
C4	2.8299	2.4342	1.4020		1.4020	2.4342	4.2322	3.4228	2.1656	1.0903	2.1656	3.4228	4.7498	4.7498
C5	2.4379	2.7958	2.4153	1.4020		1.3980	3.7216	3.8882	3.4085	2.1696	1.0915	2.1638	3.9829	4.4611
C6	1.4109	2.4271	2.7958	2.4342	1.3980		2.4450	3.4176	3.8873	3.4228	2.1526	1.0924	2.6018	3.2904
N7	1.4034	2.4450	3.7216	4.2322	3.7216	2.4450		2.6753	4.5948	5.3224	4.5948	2.6753	1.0163	1.0163
H8	2.1675	1.0924	2.1638	3.4228	3.8882	3.4176	2.6753		2.4789	4.3236	4.9797	4.3208	3.6223	2.4284
H9	3.4208	2.1526	1.0915	2.1656	3.4085	3.8873	4.5948	2.4789		2.5024	4.3168	4.9797	5.4051	4.6902
H10	3.9201	3.4228	2.1696	1.0903	2.1696	3.4228	5.3224	4.3236	2.5024		2.5024	4.3236	5.8241	5.8241
H11	3.4208	3.8873	3.4085	2.1656	1.0915	2.1526	4.5948	4.9797	4.3168	2.5024		2.4789	4.6902	5.4051
H12	2.1675	3.4176	3.8882	3.4228	2.1638	1.0924	2.6753	4.3208	4.9797	4.3236	2.4789		2.4284	3.6223
H13	2.0411	3.2904	4.4611	4.7498	3.9829	2.6018	1.0163	3.6223	5.4051	5.8241	4.6902	2.4284		1.6719
H14	2.0411	2.6018	3.9829	4.7498	4.4611	3.2904	1.0163	2.4284	4.6902	5.8241	5.4051	3.6223	1.6719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.449	C1	C2	H8	119.435
C1	C6	C5	120.449	C1	C6	H12	119.435
C1	N7	H13	114.120	C1	N7	H14	114.120
C2	C1	C6	118.644	C2	C1	N7	120.647
C2	C3	C4	120.741	C2	C3	H9	119.196
C3	C2	H8	120.115	C3	C4	C5	118.975
C3	C4	H10	120.512	C4	C3	H9	120.063
C4	C5	C6	120.741	C4	C5	H11	120.063
C5	C4	H10	120.512	C5	C6	H12	120.115
C6	C1	N7	120.647	C6	C5	H11	119.196
H13	N7	H14	110.605

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B97D3/6-31G*

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	0.294
2	C	-0.175
3	C	-0.142
4	C	-0.142
5	C	-0.142
6	C	-0.175
7	N	-0.771
8	H	0.119
9	H	0.128
10	H	0.125
11	H	0.128
12	H	0.119
13	H	0.318
14	H	0.318

	x	y	z	Total
	-1.177	1.337	0.000	1.781
CHELPG
AIM
ESP

	x	y	z
x	3.696	-0.104	0.000
y	-0.104	13.997	0.000
z	0.000	0.000	11.547

<r²>	193.147
(<r²>)^1/2	13.898

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)