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	hartrees
Energy at 0K	-285.953193
Energy at 298.15K	-285.961279
Nuclear repulsion energy	271.672923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3446	62.16
2	A'	3250	3102	8.82
3	A'	3224	3077	3.96
4	A'	3206	3061	14.81
5	A'	1705	1627	131.63
6	A'	1672	1597	112.51
7	A'	1569	1498	81.16
8	A'	1364	1302	67.69
9	A'	1252	1195	13.36
10	A'	1069	1021	1.53
11	A'	1037	990	6.09
12	A'	1031	984	2.80
13	A'	929	887	31.90
14	A'	851	812	6.58
15	A'	803	766	66.75
16	A'	732	699	54.66
17	A'	556	531	0.01
18	A'	540	516	4.97
19	A'	332	317	357.26
20	A'	228	218	20.58
21	A"	3731	3561	30.02
22	A"	3228	3081	29.90
23	A"	3207	3062	2.15
24	A"	1631	1557	9.25
25	A"	1532	1463	1.61
26	A"	1422	1358	0.20
27	A"	1361	1299	14.03
28	A"	1234	1178	3.72
29	A"	1158	1105	8.85
30	A"	1045	998	0.06
31	A"	1004	959	0.00
32	A"	855	816	0.00
33	A"	660	630	0.36
34	A"	434	414	0.00
35	A"	387	369	3.19
36	A"	382	365	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.946	0.000
C2	0.000	0.218	1.205
C3	0.000	-1.170	1.199
C4	0.000	-1.881	0.000
C5	0.000	-1.170	-1.199
C6	0.000	0.218	-1.205
N7	-0.000	2.318	0.000
H8	-0.000	0.754	2.147
H9	-0.000	-1.702	2.144
H10	0.000	-2.964	0.000
H11	-0.000	-1.702	-2.144
H12	-0.000	0.754	-2.147
H13	-0.000	2.835	-0.866
H14	-0.000	2.835	0.866

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4073	2.4321	2.8272	2.4321	1.4073	1.3723	2.1559	3.4064	3.9094	3.4064	2.1559	2.0780	2.0780
C2	1.4073		1.3885	2.4207	2.7757	2.4093	2.4208	1.0844	2.1371	3.4023	3.8597	3.3946	3.3366	2.6383
C3	2.4321	1.3885		1.3939	2.3977	2.7757	3.6886	2.1455	1.0840	2.1572	3.3845	3.8601	4.5059	4.0188
C4	2.8272	2.4207	1.3939		1.3939	2.4207	4.1995	3.3996	2.1513	1.0822	2.1513	3.3996	4.7950	4.7950
C5	2.4321	2.7757	2.3977	1.3939		1.3885	3.6886	3.8601	3.3845	2.1572	1.0840	2.1455	4.0188	4.5059
C6	1.4073	2.4093	2.7757	2.4207	1.3885		2.4208	3.3946	3.8597	3.4023	2.1371	1.0844	2.6383	3.3366
N7	1.3723	2.4208	3.6886	4.1995	3.6886	2.4208		2.6565	4.5555	5.2817	4.5555	2.6565	1.0083	1.0083
H8	2.1559	1.0844	2.1455	3.3996	3.8601	3.3946	2.6565		2.4557	4.2934	4.9441	4.2947	3.6618	2.4435
H9	3.4064	2.1371	1.0840	2.1513	3.3845	3.8597	4.5555	2.4557		2.4877	4.2875	4.9441	5.4438	4.7128
H10	3.9094	3.4023	2.1572	1.0822	2.1572	3.4023	5.2817	4.2934	2.4877		2.4877	4.2934	5.8627	5.8627
H11	3.4064	3.8597	3.3845	2.1513	1.0840	2.1371	4.5555	4.9441	4.2875	2.4877		2.4557	4.7128	5.4438
H12	2.1559	3.3946	3.8601	3.3996	2.1455	1.0844	2.6565	4.2947	4.9441	4.2934	2.4557		2.4435	3.6618
H13	2.0780	3.3366	4.5059	4.7950	4.0188	2.6383	1.0083	3.6618	5.4438	5.8627	4.7128	2.4435		1.7319
H14	2.0780	2.6383	4.0188	4.7950	4.5059	3.3366	1.0083	2.4435	4.7128	5.8627	5.4438	3.6618	1.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.890	C1	C2	H8	119.255
C1	C6	C5	120.890	C1	C6	H12	119.255
C1	N7	H13	120.822	C1	N7	H14	120.822
C2	C1	C6	117.741	C2	C1	N7	121.129
C2	C3	C4	120.915	C2	C3	H9	119.107
C3	C2	H8	119.856	C3	C4	C5	118.648
C3	C4	H10	120.676	C4	C3	H9	119.977
C4	C5	C6	120.915	C4	C5	H11	119.977
C5	C4	H10	120.676	C5	C6	H12	119.856
C6	C1	N7	121.129	C6	C5	H11	119.107
H13	N7	H14	118.357

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: mPW1PW91/3-21G

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	0.332
2	C	-0.229
3	C	-0.220
4	C	-0.241
5	C	-0.220
6	C	-0.229
7	N	-0.881
8	H	0.201
9	H	0.214
10	H	0.209
11	H	0.214
12	H	0.201
13	H	0.325
14	H	0.325

	x	y	z	Total
	0.001	2.172	0.000	2.172
CHELPG
AIM
ESP

<r²>	191.204
(<r²>)^1/2	13.828

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)