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	hartrees
Energy at 0K	-287.537648
Energy at 298.15K	-287.545648
Nuclear repulsion energy	270.512594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3506	43.96
2	A'	3224	3102	19.94
3	A'	3197	3075	7.20
4	A'	3178	3058	23.38
5	A'	1706	1641	153.12
6	A'	1673	1610	88.94
7	A'	1563	1504	74.70
8	A'	1354	1302	74.46
9	A'	1236	1189	11.45
10	A'	1064	1023	1.35
11	A'	1029	990	5.83
12	A'	1008	969	1.00
13	A'	901	867	17.54
14	A'	846	814	7.08
15	A'	783	753	79.77
16	A'	718	690	19.14
17	A'	551	530	0.09
18	A'	529	509	1.12
19	A'	346	333	379.72
20	A'	227	218	12.56
21	A"	3771	3628	18.39
22	A"	3202	3081	56.49
23	A"	3179	3058	5.37
24	A"	1641	1579	7.56
25	A"	1528	1470	0.78
26	A"	1405	1352	0.09
27	A"	1379	1327	11.16
28	A"	1220	1173	2.53
29	A"	1151	1107	8.44
30	A"	1051	1011	0.08
31	A"	977	940	0.00
32	A"	844	812	0.00
33	A"	653	629	0.31
34	A"	428	411	0.00
35	A"	385	371	2.34
36	A"	362	348	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.942	0.000
C2	-0.000	0.221	1.213
C3	-0.000	-1.175	1.206
C4	0.000	-1.887	0.000
C5	-0.000	-1.175	-1.206
C6	-0.000	0.221	-1.213
N7	0.000	2.328	0.000
H8	-0.001	0.761	2.156
H9	0.000	-1.709	2.152
H10	0.000	-2.972	0.000
H11	0.000	-1.709	-2.152
H12	-0.001	0.761	-2.156
H13	-0.000	2.846	-0.861
H14	-0.000	2.846	0.861

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4114	2.4365	2.8296	2.4365	1.4114	1.3862	2.1637	3.4144	3.9143	3.4144	2.1637	2.0896	2.0896
C2	1.4114		1.3958	2.4322	2.7927	2.4261	2.4318	1.0869	2.1459	3.4155	3.8788	3.4122	3.3459	2.6489
C3	2.4365	1.3958		1.4005	2.4117	2.7927	3.7051	2.1569	1.0861	2.1641	3.3997	3.8797	4.5213	4.0359
C4	2.8296	2.4322	1.4005		1.4005	2.4322	4.2158	3.4153	2.1591	1.0846	2.1591	3.4153	4.8113	4.8113
C5	2.4365	2.7927	2.4117	1.4005		1.3958	3.7051	3.8797	3.3997	2.1641	1.0861	2.1569	4.0359	4.5213
C6	1.4114	2.4261	2.7927	2.4322	1.3958		2.4318	3.4122	3.8788	3.4155	2.1459	1.0869	2.6489	3.3459
N7	1.3862	2.4318	3.7051	4.2158	3.7051	2.4318		2.6654	4.5749	5.3004	4.5749	2.6654	1.0048	1.0048
H8	2.1637	1.0869	2.1569	3.4153	3.8797	3.4122	2.6654		2.4702	4.3112	4.9658	4.3122	3.6675	2.4543
H9	3.4144	2.1459	1.0861	2.1591	3.3997	3.8788	4.5749	2.4702		2.4950	4.3033	4.9658	5.4613	4.7344
H10	3.9143	3.4155	2.1641	1.0846	2.1641	3.4155	5.3004	4.3112	2.4950		2.4950	4.3112	5.8816	5.8816
H11	3.4144	3.8788	3.3997	2.1591	1.0861	2.1459	4.5749	4.9658	4.3033	2.4950		2.4702	4.7344	5.4613
H12	2.1637	3.4122	3.8797	3.4153	2.1569	1.0869	2.6654	4.3122	4.9658	4.3112	2.4702		2.4543	3.6675
H13	2.0896	3.3459	4.5213	4.8113	4.0359	2.6489	1.0048	3.6675	5.4613	5.8816	4.7344	2.4543		1.7222
H14	2.0896	2.6489	4.0359	4.8113	4.5213	3.3459	1.0048	2.4543	4.7344	5.8816	5.4613	3.6675	1.7222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.445	C1	C2	H8	119.438
C1	C6	C5	120.445	C1	C6	H12	119.438
C1	N7	H13	121.018	C1	N7	H14	121.018
C2	C1	C6	118.516	C2	C1	N7	120.742
C2	C3	C4	120.870	C2	C3	H9	119.149
C3	C2	H8	120.116	C3	C4	C5	118.853
C3	C4	H10	120.574	C4	C3	H9	119.981
C4	C5	C6	120.870	C4	C5	H11	119.981
C5	C4	H10	120.574	C5	C6	H12	120.116
C6	C1	N7	120.742	C6	C5	H11	119.149
H13	N7	H14	117.964

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/6-31G

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	0.326
2	C	-0.147
3	C	-0.137
4	C	-0.127
5	C	-0.137
6	C	-0.147
7	N	-0.818
8	H	0.108
9	H	0.117
10	H	0.113
11	H	0.117
12	H	0.108
13	H	0.312
14	H	0.312

	x	y	z	Total
	-0.003	1.908	0.000	1.908
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)