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	hartrees
Energy at 0K	-287.575634
Energy at 298.15K	-287.583726
HF Energy	-287.575634
Nuclear repulsion energy	272.126963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3450	17.78
2	A'	3224	3084	14.03
3	A'	3200	3061	4.22
4	A'	3183	3044	17.70
5	A'	1693	1619	160.90
6	A'	1668	1595	19.08
7	A'	1553	1485	69.27
8	A'	1326	1268	51.50
9	A'	1215	1162	8.72
10	A'	1063	1016	3.78
11	A'	1016	972	0.87
12	A'	995	952	0.04
13	A'	892	853	10.98
14	A'	843	806	3.12
15	A'	769	735	70.05
16	A'	709	678	33.90
17	A'	595	569	253.11
18	A'	542	518	5.76
19	A'	510	488	86.91
20	A'	222	212	5.98
21	A"	3708	3547	12.91
22	A"	3206	3067	35.93
23	A"	3184	3045	4.04
24	A"	1663	1590	6.19
25	A"	1516	1450	2.39
26	A"	1376	1316	0.00
27	A"	1351	1292	10.34
28	A"	1185	1133	3.31
29	A"	1146	1096	5.32
30	A"	1081	1034	2.80
31	A"	978	936	0.01
32	A"	835	799	0.05
33	A"	638	610	0.34
34	A"	420	401	0.30
35	A"	389	372	0.60
36	A"	287	274	20.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.933	0.000
C2	0.005	0.220	1.202
C3	0.005	-1.166	1.196
C4	0.006	-1.872	0.000
C5	0.005	-1.166	-1.196
C6	0.005	0.220	-1.202
N7	0.059	2.329	0.000
H8	0.010	0.760	2.144
H9	0.005	-1.699	2.141
H10	0.006	-2.955	0.000
H11	0.005	-1.699	-2.141
H12	0.010	0.760	-2.144
H13	-0.321	2.757	-0.831
H14	-0.321	2.757	0.831

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3976	2.4167	2.8053	2.4167	1.3976	1.3969	2.1507	3.3932	3.8885	3.3932	2.1507	2.0299	2.0299
C2	1.3976		1.3866	2.4128	2.7703	2.4038	2.4281	1.0854	2.1369	3.3952	3.8545	3.3888	3.2668	2.5840
C3	2.4167	1.3866		1.3890	2.3929	2.7703	3.6951	2.1464	1.0843	2.1521	3.3794	3.8557	4.4279	3.9533
C4	2.8053	2.4128	1.3890		1.3890	2.4128	4.2015	3.3943	2.1476	1.0832	2.1476	3.3943	4.7139	4.7139
C5	2.4167	2.7703	2.3929	1.3890		1.3866	3.6951	3.8557	3.3794	2.1521	1.0843	2.1464	3.9533	4.4279
C6	1.3976	2.4038	2.7703	2.4128	1.3866		2.4281	3.3888	3.8545	3.3952	2.1369	1.0854	2.5840	3.2668
N7	1.3969	2.4281	3.6951	4.2015	3.6951	2.4281		2.6573	4.5624	5.2847	4.5624	2.6573	1.0088	1.0088
H8	2.1507	1.0854	2.1464	3.3943	3.8557	3.3888	2.6573		2.4592	4.2891	4.9399	4.2874	3.5980	2.4124
H9	3.3932	2.1369	1.0843	2.1476	3.3794	3.8545	4.5624	2.4592		2.4818	4.2813	4.9399	5.3659	4.6558
H10	3.8885	3.3952	2.1521	1.0832	2.1521	3.3952	5.2847	4.2891	2.4818		2.4818	4.2891	5.7811	5.7811
H11	3.3932	3.8545	3.3794	2.1476	1.0843	2.1369	4.5624	4.9399	4.2813	2.4818		2.4592	4.6558	5.3659
H12	2.1507	3.3888	3.8557	3.3943	2.1464	1.0854	2.6573	4.2874	4.9399	4.2891	2.4592		2.4124	3.5980
H13	2.0299	3.2668	4.4279	4.7139	3.9533	2.5840	1.0088	3.5980	5.3659	5.7811	4.6558	2.4124		1.6621
H14	2.0299	2.5840	3.9533	4.7139	4.4279	3.2668	1.0088	2.4124	4.6558	5.7811	5.3659	3.5980	1.6621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.459	C1	C2	H8	119.509
C1	C6	C5	120.459	C1	C6	H12	119.509
C1	N7	H13	114.112	C1	N7	H14	114.112
C2	C1	C6	118.633	C2	C1	N7	120.657
C2	C3	C4	120.755	C2	C3	H9	119.225
C3	C2	H8	120.032	C3	C4	C5	118.940
C3	C4	H10	120.530	C4	C3	H9	120.021
C4	C5	C6	120.755	C4	C5	H11	120.021
C5	C4	H10	120.530	C5	C6	H12	120.032
C6	C1	N7	120.657	C6	C5	H11	119.225
H13	N7	H14	110.934

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: wB97X-D/6-311G**

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	0.107
2	C	-0.102
3	C	-0.111
4	C	-0.125
5	C	-0.111
6	C	-0.102
7	N	-0.498
8	H	0.101
9	H	0.105
10	H	0.102
11	H	0.105
12	H	0.101
13	H	0.214
14	H	0.214

	x	y	z	Total
	-1.046	1.306	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	4.829	-0.092	0.000
y	-0.092	13.829	0.000
z	0.000	0.000	11.705

<r²>	190.911
(<r²>)^1/2	13.817

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)