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	hartrees
Energy at 0K	-287.502499
Energy at 298.15K	-287.510572
HF Energy	-287.502499
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3605	3419	14.40
2	A'	3248	3081	17.43
3	A'	3224	3058	3.67
4	A'	3207	3042	18.46
5	A'	1717	1628	153.49
6	A'	1696	1609	9.03
7	A'	1572	1491	63.35
8	A'	1337	1269	51.43
9	A'	1228	1165	7.34
10	A'	1072	1017	2.66
11	A'	1020	967	0.47
12	A'	994	943	0.24
13	A'	895	849	14.43
14	A'	847	803	2.71
15	A'	772	732	86.68
16	A'	711	675	16.21
17	A'	635	602	308.33
18	A'	542	514	2.89
19	A'	513	487	56.16
20	A'	225	214	5.62
21	A"	3708	3517	10.92
22	A"	3230	3064	41.51
23	A"	3208	3043	4.76
24	A"	1680	1593	5.55
25	A"	1534	1455	2.38
26	A"	1389	1318	0.17
27	A"	1370	1300	9.28
28	A"	1199	1137	2.74
29	A"	1160	1101	4.02
30	A"	1094	1038	2.53
31	A"	971	921	0.00
32	A"	841	798	0.10
33	A"	638	606	0.30
34	A"	421	399	0.36
35	A"	390	370	0.35
36	A"	283	268	24.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.935	0.000
C2	0.006	0.221	1.204
C3	0.006	-1.168	1.199
C4	0.006	-1.875	0.000
C5	0.006	-1.168	-1.199
C6	0.006	0.221	-1.204
N7	0.057	2.333	0.000
H8	0.010	0.762	2.148
H9	0.005	-1.702	2.145
H10	0.006	-2.960	0.000
H11	0.005	-1.702	-2.145
H12	0.010	0.762	-2.148
H13	-0.328	2.760	-0.832
H14	-0.328	2.760	0.832

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3999	2.4206	2.8097	2.4206	1.3999	1.3992	2.1546	3.3988	3.8949	3.3988	2.1546	2.0341	2.0341
C2	1.3999		1.3892	2.4175	2.7759	2.4087	2.4317	1.0874	2.1406	3.4017	3.8620	3.3954	3.2720	2.5881
C3	2.4206	1.3892		1.3918	2.3978	2.7759	3.7010	2.1507	1.0862	2.1562	3.3861	3.8633	4.4350	3.9597
C4	2.8097	2.4175	1.3918		1.3918	2.4175	4.2083	3.4009	2.1519	1.0852	2.1519	3.4009	4.7213	4.7213
C5	2.4206	2.7759	2.3978	1.3918		1.3892	3.7010	3.8633	3.3861	2.1562	1.0862	2.1507	3.9597	4.4350
C6	1.3999	2.4087	2.7759	2.4175	1.3892		2.4317	3.3954	3.8620	3.4017	2.1406	1.0874	2.5881	3.2720
N7	1.3992	2.4317	3.7010	4.2083	3.7010	2.4317		2.6613	4.5698	5.2935	4.5698	2.6613	1.0113	1.0113
H8	2.1546	1.0874	2.1507	3.4009	3.8633	3.3954	2.6613		2.4638	4.2974	4.9494	4.2953	3.6036	2.4164
H9	3.3988	2.1406	1.0862	2.1519	3.3861	3.8620	4.5698	2.4638		2.4869	4.2898	4.9494	5.3743	4.6632
H10	3.8949	3.4017	2.1562	1.0852	2.1562	3.4017	5.2935	4.2974	2.4869		2.4869	4.2974	5.7904	5.7904
H11	3.3988	3.8620	3.3861	2.1519	1.0862	2.1406	4.5698	4.9494	4.2898	2.4869		2.4638	4.6632	5.3743
H12	2.1546	3.3954	3.8633	3.4009	2.1507	1.0874	2.6613	4.2953	4.9494	4.2974	2.4638		2.4164	3.6036
H13	2.0341	3.2720	4.4350	4.7213	3.9597	2.5881	1.0113	3.6036	5.3743	5.7904	4.6632	2.4164		1.6639
H14	2.0341	2.5881	3.9597	4.7213	4.4350	3.2720	1.0113	2.4164	4.6632	5.7904	5.3743	3.6036	1.6639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.422	C1	C2	H8	119.522
C1	C6	C5	120.422	C1	C6	H12	119.522
C1	N7	H13	114.137	C1	N7	H14	114.137
C2	C1	C6	118.705	C2	C1	N7	120.628
C2	C3	C4	120.750	C2	C3	H9	119.202
C3	C2	H8	120.056	C3	C4	C5	118.952
C3	C4	H10	120.524	C4	C3	H9	120.048
C4	C5	C6	120.750	C4	C5	H11	120.048
C5	C4	H10	120.524	C5	C6	H12	120.056
C6	C1	N7	120.628	C6	C5	H11	119.202
H13	N7	H14	110.698

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: wB97X-D/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	0.300
2	C	-0.211
3	C	-0.168
4	C	-0.180
5	C	-0.168
6	C	-0.211
7	N	-0.821
8	H	0.152
9	H	0.162
10	H	0.158
11	H	0.162
12	H	0.152
13	H	0.337
14	H	0.337

	x	y	z	Total
	-1.205	1.177	0.000	1.685
CHELPG
AIM
ESP

	x	y	z
x	3.634	-0.116	0.000
y	-0.116	13.253	0.000
z	0.000	0.000	11.184

<r²>	191.091
(<r²>)^1/2	13.824

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)