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	hartrees
Energy at 0K	-47.950338
Energy at 298.15K	-47.958262
Nuclear repulsion energy	137.822821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3605	3513	31.72
2	A₁	3179	3098	25.42
3	A₁	3151	3070	16.52
4	A₁	3131	3051	25.74
5	A₁	1689	1646	142.31
6	A₁	1637	1595	112.95
7	A₁	1521	1482	81.01
8	A₁	1308	1275	83.27
9	A₁	1205	1175	14.14
10	A₁	1033	1007	2.10
11	A₁	999	973	7.70
12	A₁	818	797	8.01
13	A₁	533	519	0.20
14	A₂	979	954	0.00
15	A₂	849	827	0.00
16	A₂	421	410	0.00
17	A₂	333	325	0.00
18	B₁	1005	979	0.87
19	B₁	910	887	14.08
20	B₁	789	768	82.43
21	B₁	709	691	27.96
22	B₁	525	511	7.14
23	B₁	332	324	326.74
24	B₁	221	216	11.78
25	B₂	3748	3652	10.99
26	B₂	3157	3076	81.30
27	B₂	3133	3053	4.49
28	B₂	1609	1568	8.77
29	B₂	1486	1448	0.60
30	B₂	1367	1332	0.39
31	B₂	1352	1318	11.39
32	B₂	1187	1157	2.90
33	B₂	1121	1092	11.11
34	B₂	1027	1001	0.00
35	B₂	631	615	0.42
36	B₂	375	366	2.38

Atom	y (Å)	z (Å)
C1	0.000	0.919
C2	1.226	0.194
C3	1.218	-1.217
C4	0.000	-1.937
C5	-1.218	-1.217
C6	-1.226	0.194
N7	0.000	2.324
H8	2.172	0.735
H9	2.167	-1.751
H10	0.000	-3.024
H11	-2.167	-1.751
H12	-2.172	0.735
H13	-0.864	2.842
H14	0.864	2.842

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4247	2.4591	2.8560	2.4591	1.4247	1.4049	2.1798	3.4393	3.9432	3.4393	2.1798	2.1081	2.1081
C2	1.4247		1.4107	2.4582	2.8223	2.4523	2.4580	1.0894	2.1609	3.4435	3.9111	3.4408	3.3740	2.6728
C3	2.4591	1.4107		1.4152	2.4367	2.8223	3.7447	2.1719	1.0889	2.1795	3.4272	3.9118	4.5620	4.0742
C4	2.8560	2.4582	1.4152		1.4152	2.4582	4.2609	3.4428	2.1748	1.0872	2.1748	3.4428	4.8563	4.8563
C5	2.4591	2.8223	2.4367	1.4152		1.4107	3.7447	3.9118	3.4272	2.1795	1.0889	2.1719	4.0742	4.5620
C6	1.4247	2.4523	2.8223	2.4582	1.4107		2.4580	3.4408	3.9111	3.4435	2.1609	1.0894	2.6728	3.3740
N7	1.4049	2.4580	3.7447	4.2609	3.7447	2.4580		2.6915	4.6159	5.3481	4.6159	2.6915	1.0077	1.0077
H8	2.1798	1.0894	2.1719	3.4428	3.9118	3.4408	2.6915		2.4861	4.3409	5.0006	4.3438	3.6961	2.4801
H9	3.4393	2.1609	1.0889	2.1748	3.4272	3.9111	4.6159	2.4861		2.5128	4.3337	5.0006	5.5036	4.7746
H10	3.9432	3.4435	2.1795	1.0872	2.1795	3.4435	5.3481	4.3409	2.5128		2.5128	4.3409	5.9293	5.9293
H11	3.4393	3.9111	3.4272	2.1748	1.0889	2.1609	4.6159	5.0006	4.3337	2.5128		2.4861	4.7746	5.5036
H12	2.1798	3.4408	3.9118	3.4428	2.1719	1.0894	2.6915	4.3438	5.0006	4.3409	2.4861		2.4801	3.6961
H13	2.1081	3.3740	4.5620	4.8563	4.0742	2.6728	1.0077	3.6961	5.5036	5.9293	4.7746	2.4801		1.7290
H14	2.1081	2.6728	4.0742	4.8563	4.5620	3.3740	1.0077	2.4801	4.7746	5.9293	5.5036	3.6961	1.7290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.294	C1	C2	H8	119.631
C1	C6	C5	120.294	C1	C6	H12	119.631
C1	N7	H13	120.922	C1	N7	H14	120.922
C2	C1	C6	118.780	C2	C1	N7	120.610
C2	C3	C4	120.896	C2	C3	H9	119.098
C3	C2	H8	120.075	C3	C4	C5	118.842
C3	C4	H10	120.579	C4	C3	H9	120.006
C4	C5	C6	120.896	C4	C5	H11	120.006
C5	C4	H10	120.579	C5	C6	H12	120.075
C6	C1	N7	120.610	C6	C5	H11	119.098
H13	N7	H14	118.156

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/CEP-121G

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	0.428
2	C	-0.377
3	C	-0.100
4	C	-0.211
5	C	-0.100
6	C	-0.377
7	N	-0.555
8	H	0.135
9	H	0.138
10	H	0.144
11	H	0.138
12	H	0.135
13	H	0.300
14	H	0.300

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)