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	hartrees
Energy at 0K	-286.024072
Energy at 298.15K	-286.032068
Nuclear repulsion energy	270.986368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3560	3435	50.14
2	A₁	3221	3108	11.98
3	A₁	3195	3083	4.29
4	A₁	3178	3066	17.59
5	A₁	1696	1637	110.24
6	A₁	1647	1589	112.01
7	A₁	1557	1502	71.20
8	A₁	1344	1296	81.16
9	A₁	1245	1202	13.78
10	A₁	1058	1021	0.60
11	A₁	1030	994	7.63
12	A₁	841	811	6.33
13	A₁	555	535	0.04
14	A₂	991	956	0.00
15	A₂	845	816	0.00
16	A₂	433	418	0.00
17	A₂	381	368	0.00
18	B₁	1018	982	2.42
19	B₁	917	884	26.31
20	B₁	794	766	55.16
21	B₁	727	702	44.81
22	B₁	536	517	5.02
23	B₁	289	279	323.47
24	B₁	227	219	36.12
25	B₂	3677	3548	22.24
26	B₂	3199	3087	37.26
27	B₂	3178	3067	3.61
28	B₂	1608	1551	8.34
29	B₂	1523	1470	1.28
30	B₂	1420	1371	0.07
31	B₂	1332	1285	12.57
32	B₂	1230	1187	4.36
33	B₂	1150	1110	7.36
34	B₂	1035	999	0.04
35	B₂	659	636	0.31
36	B₂	386	372	3.02

Atom	y (Å)	z (Å)
C1	0.000	0.947
C2	1.208	0.218
C3	1.202	-1.174
C4	0.000	-1.886
C5	-1.202	-1.174
C6	-1.208	0.218
N7	0.000	2.325
H8	2.151	0.755
H9	2.147	-1.706
H10	0.000	-2.969
H11	-2.147	-1.706
H12	-2.151	0.755
H13	-0.868	2.844
H14	0.868	2.844

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4109	2.4377	2.8329	2.4377	1.4109	1.3783	2.1594	3.4129	3.9158	3.4129	2.1594	2.0857	2.0857
C2	1.4109		1.3918	2.4262	2.7833	2.4162	2.4289	1.0850	2.1409	3.4082	3.8678	3.4016	3.3469	2.6474
C3	2.4377	1.3918		1.3974	2.4046	2.7833	3.6997	2.1495	1.0846	2.1606	3.3916	3.8683	4.5191	4.0311
C4	2.8329	2.4262	1.3974		1.3974	2.4262	4.2112	3.4061	2.1548	1.0829	2.1548	3.4061	4.8084	4.8084
C5	2.4377	2.7833	2.4046	1.3974		1.3918	3.6997	3.8683	3.3916	2.1606	1.0846	2.1495	4.0311	4.5191
C6	1.4109	2.4162	2.7833	2.4262	1.3918		2.4289	3.4016	3.8678	3.4082	2.1409	1.0850	2.6474	3.3469
N7	1.3783	2.4289	3.6997	4.2112	3.6997	2.4289		2.6629	4.5673	5.2941	4.5673	2.6629	1.0107	1.0107
H8	2.1594	1.0850	2.1495	3.4061	3.8683	3.4016	2.6629		2.4610	4.3005	4.9529	4.3017	3.6705	2.4511
H9	3.4129	2.1409	1.0846	2.1548	3.3916	3.8678	4.5673	2.4610		2.4912	4.2946	4.9529	5.4577	4.7259
H10	3.9158	3.4082	2.1606	1.0829	2.1606	3.4082	5.2941	4.3005	2.4912		2.4912	4.3005	5.8768	5.8768
H11	3.4129	3.8678	3.3916	2.1548	1.0846	2.1409	4.5673	4.9529	4.2946	2.4912		2.4610	4.7259	5.4577
H12	2.1594	3.4016	3.8683	3.4061	2.1495	1.0850	2.6629	4.3017	4.9529	4.3005	2.4610		2.4511	3.6705
H13	2.0857	3.3469	4.5191	4.8084	4.0311	2.6474	1.0107	3.6705	5.4577	5.8768	4.7259	2.4511		1.7353
H14	2.0857	2.6474	4.0311	4.8084	4.5191	3.3469	1.0107	2.4511	4.7259	5.8768	5.4577	3.6705	1.7353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.864	C1	C2	H8	119.224
C1	C6	C5	120.864	C1	C6	H12	119.224
C1	N7	H13	120.853	C1	N7	H14	120.853
C2	C1	C6	117.794	C2	C1	N7	121.103
C2	C3	C4	120.883	C2	C3	H9	119.144
C3	C2	H8	119.912	C3	C4	C5	118.712
C3	C4	H10	120.644	C4	C3	H9	119.972
C4	C5	C6	120.883	C4	C5	H11	119.972
C5	C4	H10	120.644	C5	C6	H12	119.912
C6	C1	N7	121.103	C6	C5	H11	119.144
H13	N7	H14	118.293

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	0.335	0.534
2	C	-0.198	-0.376
3	C	-0.185	-0.087
4	C	-0.204	-0.239
5	C	-0.185	-0.087
6	C	-0.198	-0.376
7	N	-0.831	-0.965
8	H	0.164	0.170
9	H	0.179	0.140
10	H	0.172	0.147
11	H	0.179	0.140
12	H	0.164	0.170
13	H	0.303	0.414
14	H	0.303	0.414

<r²>	192.247
(<r²>)^1/2	13.865

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)