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	hartrees
Energy at 0K	-285.837250
Energy at 298.15K	-285.845721
Nuclear repulsion energy	273.740682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3784	3445	23.13
2	A'	3348	3048	14.03
3	A'	3324	3026	7.33
4	A'	3306	3010	15.83
5	A'	1805	1643	136.06
6	A'	1778	1619	45.59
7	A'	1653	1505	67.14
8	A'	1377	1254	72.07
9	A'	1285	1170	11.88
10	A'	1117	1017	2.49
11	A'	1104	1005	0.41
12	A'	1078	981	2.42
13	A'	992	903	13.80
14	A'	884	805	9.02
15	A'	843	768	98.60
16	A'	756	689	19.65
17	A'	673	613	229.86
18	A'	572	520	3.24
19	A'	550	501	68.88
20	A'	242	220	6.20
21	A"	3881	3533	19.78
22	A"	3331	3032	40.29
23	A"	3308	3012	2.32
24	A"	1767	1609	10.81
25	A"	1620	1475	2.90
26	A"	1484	1351	0.06
27	A"	1343	1222	3.97
28	A"	1240	1128	1.69
29	A"	1175	1070	16.83
30	A"	1132	1031	0.44
31	A"	1091	994	0.04
32	A"	924	841	0.00
33	A"	678	617	0.29
34	A"	455	414	0.19
35	A"	410	373	0.39
36	A"	277	252	21.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.927	0.000
C2	0.006	0.219	1.195
C3	0.006	-1.161	1.189
C4	0.006	-1.865	0.000
C5	0.006	-1.161	-1.189
C6	0.006	0.219	-1.195
N7	0.053	2.319	0.000
H8	0.012	0.752	2.128
H9	0.006	-1.688	2.124
H10	0.005	-2.937	0.000
H11	0.006	-1.688	-2.124
H12	0.012	0.752	-2.128
H13	-0.303	2.750	-0.821
H14	-0.303	2.750	0.821

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3889	2.4027	2.7921	2.4027	1.3889	1.3933	2.1353	3.3693	3.8644	3.3693	2.1353	2.0232	2.0232
C2	1.3889		1.3801	2.4029	2.7551	2.3903	2.4168	1.0742	2.1219	3.3755	3.8287	3.3657	3.2506	2.5770
C3	2.4027	1.3801		1.3823	2.3787	2.7551	3.6780	2.1305	1.0736	2.1381	3.3555	3.8293	4.4083	3.9404
C4	2.7921	2.4029	1.3823		1.3823	2.4029	4.1849	3.3731	2.1318	1.0722	2.1318	3.3731	4.6981	4.6981
C5	2.4027	2.7551	2.3787	1.3823		1.3801	3.6780	3.8293	3.3555	2.1381	1.0736	2.1305	3.9404	4.4083
C6	1.3889	2.3903	2.7551	2.4029	1.3801		2.4168	3.3657	3.8287	3.3755	2.1219	1.0742	2.5770	3.2506
N7	1.3933	2.4168	3.6780	4.1849	3.6780	2.4168		2.6435	4.5361	5.2570	4.5361	2.6435	0.9933	0.9933
H8	2.1353	1.0742	2.1305	3.3731	3.8293	3.3657	2.6435		2.4400	4.2591	4.9029	4.2563	3.5765	2.4086
H9	3.3693	2.1219	1.0736	2.1318	3.3555	3.8287	4.5361	2.4400		2.4645	4.2489	4.9029	5.3359	4.6362
H10	3.8644	3.3755	2.1381	1.0722	2.1381	3.3755	5.2570	4.2591	2.4645		2.4645	4.2591	5.7550	5.7550
H11	3.3693	3.8287	3.3555	2.1318	1.0736	2.1219	4.5361	4.9029	4.2489	2.4645		2.4400	4.6362	5.3359
H12	2.1353	3.3657	3.8293	3.3731	2.1305	1.0742	2.6435	4.2563	4.9029	4.2591	2.4400		2.4086	3.5765
H13	2.0232	3.2506	4.4083	4.6981	3.9404	2.5770	0.9933	3.5765	5.3359	5.7550	4.6362	2.4086		1.6423
H14	2.0232	2.5770	3.9404	4.6981	4.4083	3.2506	0.9933	2.4086	4.6362	5.7550	5.3359	3.5765	1.6423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.385	C1	C2	H8	119.659
C1	C6	C5	120.385	C1	C6	H12	119.659
C1	N7	H13	114.897	C1	N7	H14	114.897
C2	C1	C6	118.747	C2	C1	N7	120.603
C2	C3	C4	120.882	C2	C3	H9	119.184
C3	C2	H8	119.955	C3	C4	C5	118.720
C3	C4	H10	120.640	C4	C3	H9	119.934
C4	C5	C6	120.882	C4	C5	H11	119.934
C5	C4	H10	120.640	C5	C6	H12	119.955
C6	C1	N7	120.603	C6	C5	H11	119.184
H13	N7	H14	111.524

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: HF/aug-cc-pVTZ

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	1.421
2	C	-0.967
3	C	-0.356
4	C	-0.486
5	C	-0.356
6	C	-0.967
7	N	-0.761
8	H	0.558
9	H	0.341
10	H	0.541
11	H	0.341
12	H	0.558
13	H	0.066
14	H	0.066

	x	y	z	Total
	-1.019	1.003	0.000	1.430
CHELPG
AIM
ESP

	x	y	z
x	7.357	-0.041	0.000
y	-0.041	14.228	0.000
z	0.000	0.000	12.289

<r²>	189.805
(<r²>)^1/2	13.777

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)