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	hartrees
Energy at 0K	-287.525730
Energy at 298.15K	-287.533711
Nuclear repulsion energy	272.416158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3444	9.95
2	A'	3213	3080	19.69
3	A'	3188	3056	4.21
4	A'	3169	3038	22.58
5	A'	1707	1637	136.59
6	A'	1677	1607	39.59
7	A'	1546	1482	65.54
8	A'	1322	1268	49.07
9	A'	1203	1153	8.54
10	A'	1057	1013	3.51
11	A'	1008	966	0.54
12	A'	969	929	0.12
13	A'	875	838	11.49
14	A'	836	802	2.34
15	A'	760	728	77.47
16	A'	700	671	28.76
17	A'	606	581	304.71
18	A'	530	508	2.30
19	A'	504	483	66.87
20	A'	220	211	5.78
21	A"	3693	3540	7.32
22	A"	3194	3062	48.97
23	A"	3170	3039	7.08
24	A"	1656	1587	5.40
25	A"	1514	1451	2.06
26	A"	1379	1322	9.36
27	A"	1367	1311	0.09
28	A"	1180	1131	1.81
29	A"	1144	1097	4.14
30	A"	1077	1033	3.98
31	A"	945	906	0.01
32	A"	818	784	0.07
33	A"	626	600	0.33
34	A"	413	396	0.40
35	A"	374	358	0.23
36	A"	276	265	22.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.936	0.000
C2	0.003	0.220	1.200
C3	0.003	-1.165	1.195
C4	0.003	-1.873	0.000
C5	0.003	-1.165	-1.195
C6	0.003	0.220	-1.200
N7	0.063	2.324	0.000
H8	0.010	0.758	2.143
H9	0.003	-1.697	2.140
H10	0.003	-2.956	0.000
H11	0.003	-1.697	-2.140
H12	0.010	0.758	-2.143
H13	-0.292	2.765	-0.833
H14	-0.292	2.765	0.833

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3977	2.4176	2.8087	2.4176	1.3977	1.3895	2.1504	3.3934	3.8919	3.3934	2.1504	2.0312	2.0312
C2	1.3977		1.3853	2.4121	2.7668	2.4004	2.4235	1.0858	2.1351	3.3948	3.8513	3.3863	3.2710	2.5887
C3	2.4176	1.3853		1.3884	2.3897	2.7668	3.6892	2.1446	1.0846	2.1524	3.3771	3.8525	4.4327	3.9583
C4	2.8087	2.4121	1.3884		1.3884	2.4121	4.1973	3.3931	2.1473	1.0832	2.1473	3.3931	4.7211	4.7211
C5	2.4176	2.7668	2.3897	1.3884		1.3853	3.6892	3.8525	3.3771	2.1524	1.0846	2.1446	3.9583	4.4327
C6	1.3977	2.4004	2.7668	2.4121	1.3853		2.4235	3.3863	3.8513	3.3948	2.1351	1.0858	2.5887	3.2710
N7	1.3895	2.4235	3.6892	4.1973	3.6892	2.4235		2.6548	4.5560	5.2804	4.5560	2.6548	1.0070	1.0070
H8	2.1504	1.0858	2.1446	3.3931	3.8525	3.3863	2.6548		2.4555	4.2879	4.9371	4.2861	3.6021	2.4157
H9	3.3934	2.1351	1.0846	2.1473	3.3771	3.8513	4.5560	2.4555		2.4827	4.2802	4.9371	5.3702	4.6593
H10	3.8919	3.3948	2.1524	1.0832	2.1524	3.3948	5.2804	4.2879	2.4827		2.4827	4.2879	5.7887	5.7887
H11	3.3934	3.8513	3.3771	2.1473	1.0846	2.1351	4.5560	4.9371	4.2802	2.4827		2.4555	4.6593	5.3702
H12	2.1504	3.3863	3.8525	3.3931	2.1446	1.0858	2.6548	4.2861	4.9371	4.2879	2.4555		2.4157	3.6021
H13	2.0312	3.2710	4.4327	4.7211	3.9583	2.5887	1.0070	3.6021	5.3702	5.7887	4.6593	2.4157		1.6658
H14	2.0312	2.5887	3.9583	4.7211	4.4327	3.2710	1.0070	2.4157	4.6593	5.7887	5.3702	3.6021	1.6658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.613	C1	C2	H8	119.438
C1	C6	C5	120.613	C1	C6	H12	119.438
C1	N7	H13	114.964	C1	N7	H14	114.964
C2	C1	C6	118.334	C2	C1	N7	120.799
C2	C3	C4	120.835	C2	C3	H9	119.144
C3	C2	H8	119.948	C3	C4	C5	118.770
C3	C4	H10	120.615	C4	C3	H9	120.021
C4	C5	C6	120.835	C4	C5	H11	120.021
C5	C4	H10	120.615	C5	C6	H12	119.948
C6	C1	N7	120.799	C6	C5	H11	119.144
H13	N7	H14	111.602

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/6-311G*

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	0.280
2	C	-0.218
3	C	-0.214
4	C	-0.211
5	C	-0.214
6	C	-0.218
7	N	-0.851
8	H	0.198
9	H	0.196
10	H	0.194
11	H	0.196
12	H	0.198
13	H	0.333
14	H	0.333

	x	y	z	Total
	-1.097	1.388	0.000	1.769
CHELPG
AIM
ESP

	x	y	z
x	4.704	-0.078	0.000
y	-0.078	13.920	0.000
z	0.000	0.000	11.654

<r²>	190.452
(<r²>)^1/2	13.800

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)