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	hartrees
Energy at 0K	-285.652685
Energy at 298.15K	-285.660478
Nuclear repulsion energy	269.476301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3482	3450	51.66
2	A₁	3151	3123	10.69
3	A₁	3124	3096	3.14
4	A₁	3106	3078	17.34
5	A₁	1645	1630	121.42
6	A₁	1607	1592	103.20
7	A₁	1512	1498	62.60
8	A₁	1325	1313	53.20
9	A₁	1210	1199	12.14
10	A₁	1031	1022	1.55
11	A₁	999	990	5.51
12	A₁	821	813	4.24
13	A₁	536	531	0.00
14	A₂	940	931	0.00
15	A₂	805	797	0.00
16	A₂	415	411	0.00
17	A₂	390	386	0.00
18	B₁	965	957	1.73
19	B₁	870	862	25.73
20	B₁	760	753	47.68
21	B₁	698	692	51.00
22	B₁	513	508	8.20
23	B₁	275	272	315.05
24	B₁	217	215	31.45
25	B₂	3601	3568	21.80
26	B₂	3128	3100	34.02
27	B₂	3106	3078	3.87
28	B₂	1561	1546	7.37
29	B₂	1475	1462	1.11
30	B₂	1370	1358	0.08
31	B₂	1335	1323	12.07
32	B₂	1193	1182	2.34
33	B₂	1119	1109	7.87
34	B₂	1007	998	0.00
35	B₂	636	630	0.35
36	B₂	373	369	3.34

Atom	y (Å)	z (Å)
C1	0.000	0.955
C2	1.215	0.220
C3	1.209	-1.179
C4	0.000	-1.896
C5	-1.209	-1.179
C6	-1.215	0.220
N7	0.000	2.334
H8	2.166	0.762
H9	2.162	-1.715
H10	0.000	-2.988
H11	-2.162	-1.715
H12	-2.166	0.762
H13	-0.875	2.856
H14	0.875	2.856

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4201	2.4524	2.8504	2.4524	1.4201	1.3799	2.1750	3.4356	3.9423	3.4356	2.1750	2.0929	2.0929
C2	1.4201		1.3992	2.4402	2.7994	2.4309	2.4388	1.0943	2.1546	3.4304	3.8929	3.4249	3.3641	2.6573
C3	2.4524	1.3992		1.4056	2.4183	2.7994	3.7158	2.1639	1.0936	2.1756	3.4138	3.8936	4.5413	4.0484
C4	2.8504	2.4402	1.4056		1.4056	2.4402	4.2303	3.4286	2.1698	1.0919	2.1698	3.4286	4.8314	4.8314
C5	2.4524	2.7994	2.4183	1.4056		1.3992	3.7158	3.8936	3.4138	2.1756	1.0936	2.1639	4.0484	4.5413
C6	1.4201	2.4309	2.7994	2.4402	1.3992		2.4388	3.4249	3.8929	3.4304	2.1546	1.0943	2.6573	3.3641
N7	1.3799	2.4388	3.7158	4.2303	3.7158	2.4388		2.6771	4.5909	5.3222	4.5909	2.6771	1.0188	1.0188
H8	2.1750	1.0943	2.1639	3.4286	3.8936	3.4249	2.6771		2.4769	4.3302	4.9872	4.3328	3.6929	2.4599
H9	3.4356	2.1546	1.0936	2.1698	3.4138	3.8929	4.5909	2.4769		2.5089	4.3246	4.9872	5.4882	4.7485
H10	3.9423	3.4304	2.1756	1.0919	2.1756	3.4304	5.3222	4.3302	2.5089		2.5089	4.3302	5.9085	5.9085
H11	3.4356	3.8929	3.4138	2.1698	1.0936	2.1546	4.5909	4.9872	4.3246	2.5089		2.4769	4.7485	5.4882
H12	2.1750	3.4249	3.8936	3.4286	2.1639	1.0943	2.6771	4.3328	4.9872	4.3302	2.4769		2.4599	3.6929
H13	2.0929	3.3641	4.5413	4.8314	4.0484	2.6573	1.0188	3.6929	5.4882	5.9085	4.7485	2.4599		1.7508
H14	2.0929	2.6573	4.0484	4.8314	4.5413	3.3641	1.0188	2.4599	4.7485	5.9085	5.4882	3.6929	1.7508

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.883	C1	C2	H8	119.200
C1	C6	C5	120.883	C1	C6	H12	119.200
C1	N7	H13	120.763	C1	N7	H14	120.763
C2	C1	C6	117.716	C2	C1	N7	121.142
C2	C3	C4	120.919	C2	C3	H9	119.101
C3	C2	H8	119.917	C3	C4	C5	118.680
C3	C4	H10	120.660	C4	C3	H9	119.981
C4	C5	C6	120.919	C4	C5	H11	119.981
C5	C4	H10	120.660	C5	C6	H12	119.917
C6	C1	N7	121.142	C6	C5	H11	119.101
H13	N7	H14	118.474

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBE/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
1	C	0.310
2	C	-0.203
3	C	-0.202
4	C	-0.213
5	C	-0.202
6	C	-0.203
7	N	-0.813
8	H	0.174
9	H	0.189
10	H	0.183
11	H	0.189
12	H	0.174
13	H	0.309
14	H	0.309

<r²>	193.911
(<r²>)^1/2	13.925

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)