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	hartrees
Energy at 0K	-48.021171
Energy at 298.15K	-48.029106
Nuclear repulsion energy	138.457892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3418	4.15
2	A'	3178	3081	25.30
3	A'	3155	3059	6.46
4	A'	3139	3042	23.73
5	A'	1689	1637	83.35
6	A'	1629	1580	68.27
7	A'	1516	1469	55.10
8	A'	1275	1236	58.93
9	A'	1187	1150	8.39
10	A'	1031	1000	3.03
11	A'	995	964	1.29
12	A'	977	947	0.16
13	A'	884	857	9.09
14	A'	815	790	3.45
15	A'	765	742	92.90
16	A'	700	678	19.37
17	A'	657	637	305.76
18	A'	526	510	3.02
19	A'	506	491	44.17
20	A'	220	214	5.85
21	A"	3624	3513	3.29
22	A"	3161	3064	63.22
23	A"	3140	3044	7.63
24	A"	1611	1562	4.97
25	A"	1486	1441	1.86
26	A"	1351	1310	0.19
27	A"	1331	1290	7.59
28	A"	1163	1127	2.20
29	A"	1128	1094	2.88
30	A"	1058	1026	4.39
31	A"	947	918	0.00
32	A"	829	804	0.07
33	A"	622	603	0.34
34	A"	414	401	0.38
35	A"	374	363	0.31
36	A"	243	236	24.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.915	0.000
C2	0.010	0.195	1.217
C3	0.010	-1.208	1.211
C4	0.011	-1.923	0.000
C5	0.010	-1.208	-1.211
C6	0.010	0.195	-1.217
N7	0.071	2.329	0.000
H8	0.015	0.736	2.164
H9	0.010	-1.743	2.160
H10	0.009	-3.011	0.000
H11	0.010	-1.743	-2.160
H12	0.015	0.736	-2.164
H13	-0.319	2.756	-0.835
H14	-0.319	2.756	0.835

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4136	2.4439	2.8379	2.4439	1.4136	1.4158	2.1710	3.4250	3.9264	3.4250	2.1710	2.0469	2.0469
C2	1.4136		1.4030	2.4425	2.8035	2.4331	2.4573	1.0907	2.1555	3.4295	3.8933	3.4232	3.2973	2.6096
C3	2.4439	1.4030		1.4060	2.4214	2.8035	3.7392	2.1651	1.0898	2.1722	3.4130	3.8943	4.4723	3.9949
C4	2.8379	2.4425	1.4060		1.4060	2.4425	4.2526	3.4281	2.1676	1.0885	2.1676	3.4281	4.7638	4.7638
C5	2.4439	2.8035	2.4214	1.4060		1.4030	3.7392	3.8943	3.4130	2.1722	1.0898	2.1651	3.9949	4.4723
C6	1.4136	2.4331	2.8035	2.4425	1.4030		2.4573	3.4232	3.8933	3.4295	2.1555	1.0907	2.6096	3.2973
N7	1.4158	2.4573	3.7392	4.2526	3.7392	2.4573		2.6874	4.6101	5.3411	4.6101	2.6874	1.0155	1.0155
H8	2.1710	1.0907	2.1651	3.4281	3.8943	3.4232	2.6874		2.4791	4.3273	4.9840	4.3272	3.6304	2.4404
H9	3.4250	2.1555	1.0898	2.1676	3.4130	3.8933	4.6101	2.4791		2.5050	4.3202	4.9840	5.4143	4.7012
H10	3.9264	3.4295	2.1722	1.0885	2.1722	3.4295	5.3411	4.3273	2.5050		2.5050	4.3273	5.8363	5.8363
H11	3.4250	3.8933	3.4130	2.1676	1.0898	2.1555	4.6101	4.9840	4.3202	2.5050		2.4791	4.7012	5.4143
H12	2.1710	3.4232	3.8943	3.4281	2.1651	1.0907	2.6874	4.3272	4.9840	4.3273	2.4791		2.4404	3.6304
H13	2.0469	3.2973	4.4723	4.7638	3.9949	2.6096	1.0155	3.6304	5.4143	5.8363	4.7012	2.4404		1.6695
H14	2.0469	2.6096	3.9949	4.7638	4.4723	3.2973	1.0155	2.4404	4.7012	5.8363	5.4143	3.6304	1.6695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.377	C1	C2	H8	119.643
C1	C6	C5	120.377	C1	C6	H12	119.643
C1	N7	H13	113.655	C1	N7	H14	113.655
C2	C1	C6	118.767	C2	C1	N7	120.567
C2	C3	C4	120.803	C2	C3	H9	119.162
C3	C2	H8	119.980	C3	C4	C5	118.871
C3	C4	H10	120.564	C4	C3	H9	120.034
C4	C5	C6	120.803	C4	C5	H11	120.034
C5	C4	H10	120.564	C5	C6	H12	119.980
C6	C1	N7	120.567	C6	C5	H11	119.162
H13	N7	H14	110.569

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	0.283
2	C	-0.377
3	C	-0.169
4	C	-0.254
5	C	-0.169
6	C	-0.377
7	N	-0.530
8	H	0.187
9	H	0.194
10	H	0.195
11	H	0.194
12	H	0.187
13	H	0.319
14	H	0.319

	x	y	z	Total
	-1.163	1.198	0.000	1.670
CHELPG
AIM
ESP

	x	y	z
x	5.434	-0.095	0.000
y	-0.095	14.617	0.000
z	0.000	0.000	12.348

<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)