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	hartrees
Energy at 0K	-283.935799
Energy at 298.15K	-283.943515
Nuclear repulsion energy	268.885300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3627	3203	6.18
2	A'	3504	3094	6.62
3	A'	3487	3079	1.75
4	A'	3470	3064	0.02
5	A'	1807	1596	50.46
6	A'	1779	1571	27.34
7	A'	1649	1456	66.81
8	A'	1402	1238	20.83
9	A'	1263	1115	4.25
10	A'	1113	983	0.03
11	A'	1059	935	0.11
12	A'	1058	934	0.09
13	A'	951	840	5.09
14	A'	876	773	15.13
15	A'	797	704	47.09
16	A'	743	656	5.12
17	A'	675	596	314.79
18	A'	536	474	8.99
19	A'	513	453	26.29
20	A'	234	206	3.96
21	A"	3825	3377	0.47
22	A"	3491	3082	9.88
23	A"	3477	3070	0.20
24	A"	1759	1553	2.45
25	A"	1609	1421	10.03
26	A"	1442	1273	0.74
27	A"	1402	1238	6.50
28	A"	1246	1100	0.82
29	A"	1219	1077	1.61
30	A"	1146	1012	0.34
31	A"	1041	919	0.00
32	A"	895	790	0.12
33	A"	650	574	0.05
34	A"	431	380	0.08
35	A"	378	334	2.52
36	A"	321	283	28.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.935	0.000
C2	0.001	0.218	1.218
C3	0.001	-1.179	1.210
C4	0.001	-1.887	0.000
C5	0.001	-1.179	-1.210
C6	0.001	0.218	-1.218
N7	0.099	2.368	0.000
H8	-0.001	0.769	2.164
H9	-0.002	-1.722	2.162
H10	-0.001	-2.981	0.000
H11	-0.002	-1.722	-2.162
H12	-0.001	0.769	-2.164
H13	-0.359	2.776	-0.848
H14	-0.359	2.776	0.848

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4134	2.4360	2.8219	2.4360	1.4134	1.4365	2.1706	3.4259	3.9164	3.4259	2.1706	2.0578	2.0578
C2	1.4134		1.3969	2.4315	2.8010	2.4357	2.4733	1.0950	2.1578	3.4230	3.8971	3.4266	3.3073	2.6095
C3	2.4360	1.3969		1.4018	2.4200	2.8010	3.7493	2.1689	1.0961	2.1707	3.4154	3.8960	4.4725	3.9876
C4	2.8219	2.4315	1.4018		1.4018	2.4315	4.2561	3.4257	2.1681	1.0944	2.1681	3.4257	4.7525	4.7525
C5	2.4360	2.8010	2.4200	1.4018		1.3969	3.7493	3.8960	3.4154	2.1707	1.0961	2.1689	3.9876	4.4725
C6	1.4134	2.4357	2.8010	2.4315	1.3969		2.4733	3.4266	3.8971	3.4230	2.1578	1.0950	2.6095	3.3073
N7	1.4365	2.4733	3.7493	4.2561	3.7493	2.4733		2.6930	4.6280	5.3504	4.6280	2.6930	1.0461	1.0461
H8	2.1706	1.0950	2.1689	3.4257	3.8960	3.4266	2.6930		2.4912	4.3296	4.9921	4.3284	3.6370	2.4269
H9	3.4259	2.1578	1.0961	2.1681	3.4154	3.8971	4.6280	2.4912		2.5016	4.3237	4.9921	5.4239	4.6999
H10	3.9164	3.4230	2.1707	1.0944	2.1707	3.4230	5.3504	4.3296	2.5016		2.5016	4.3296	5.8300	5.8300
H11	3.4259	3.8971	3.4154	2.1681	1.0961	2.1578	4.6280	4.9921	4.3237	2.5016		2.4912	4.6999	5.4239
H12	2.1706	3.4266	3.8960	3.4257	2.1689	1.0950	2.6930	4.3284	4.9921	4.3296	2.4912		2.4269	3.6370
H13	2.0578	3.3073	4.4725	4.7525	3.9876	2.6095	1.0461	3.6370	5.4239	5.8300	4.6999	2.4269		1.6952
H14	2.0578	2.6095	3.9876	4.7525	4.4725	3.3073	1.0461	2.4269	4.6999	5.8300	5.4239	3.6370	1.6952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.178	C1	C2	H8	119.297
C1	C6	C5	120.178	C1	C6	H12	119.297
C1	N7	H13	110.994	C1	N7	H14	110.994
C2	C1	C6	118.999	C2	C1	N7	120.417
C2	C3	C4	120.645	C2	C3	H9	119.402
C3	C2	H8	120.525	C3	C4	C5	119.353
C3	C4	H10	120.323	C4	C3	H9	119.953
C4	C5	C6	120.645	C4	C5	H11	119.953
C5	C4	H10	120.323	C5	C6	H12	120.525
C6	C1	N7	120.417	C6	C5	H11	119.402
H13	N7	H14	108.231

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/STO-3G

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	0.072
2	C	-0.102
3	C	-0.082
4	C	-0.096
5	C	-0.082
6	C	-0.102
7	N	-0.371
8	H	0.075
9	H	0.080
10	H	0.078
11	H	0.080
12	H	0.075
13	H	0.188
14	H	0.188

	x	y	z	Total
	-1.401	1.044	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	1.134	-0.154	0.000
y	-0.154	9.583	0.000
z	0.000	0.000	7.505

<r²>	193.152
(<r²>)^1/2	13.898

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)