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	hartrees
Energy at 0K	-285.991316
Energy at 298.15K	-285.999163
Nuclear repulsion energy	271.522525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3454	29.06
2	A'	3144	3119	6.06
3	A'	3119	3094	0.59
4	A'	3098	3074	16.34
5	A'	1668	1654	137.68
6	A'	1559	1547	107.68
7	A'	1503	1491	24.39
8	A'	1318	1308	17.82
9	A'	1138	1129	6.95
10	A'	1035	1027	3.83
11	A'	980	972	0.33
12	A'	944	937	0.06
13	A'	845	838	5.87
14	A'	828	822	3.11
15	A'	739	733	36.00
16	A'	685	679	26.62
17	A'	522	518	7.23
18	A'	513	509	40.81
19	A'	462	459	268.46
20	A'	215	213	5.83
21	A"	3595	3566	21.09
22	A"	3124	3099	18.14
23	A"	3099	3074	3.95
24	A"	1625	1612	4.56
25	A"	1469	1457	0.02
26	A"	1427	1416	11.92
27	A"	1280	1269	0.01
28	A"	1116	1107	0.48
29	A"	1086	1077	7.32
30	A"	1029	1020	3.03
31	A"	921	914	0.00
32	A"	787	781	0.10
33	A"	611	606	0.41
34	A"	406	403	0.22
35	A"	369	366	0.02
36	A"	329	327	14.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.943	0.000
C2	0.002	0.222	1.205
C3	0.002	-1.166	1.199
C4	0.003	-1.876	0.000
C5	0.002	-1.166	-1.199
C6	0.002	0.222	-1.205
N7	0.060	2.317	0.000
H8	0.003	0.774	2.160
H9	-0.001	-1.706	2.159
H10	0.002	-2.976	0.000
H11	-0.001	-1.706	-2.159
H12	0.003	0.774	-2.160
H13	-0.261	2.779	-0.853
H14	-0.261	2.779	0.853

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4037	2.4259	2.8188	2.4259	1.4037	1.3751	2.1666	3.4174	3.9188	3.4174	2.1666	2.0423	2.0423
C2	1.4037		1.3884	2.4194	2.7755	2.4092	2.4170	1.1032	2.1517	3.4175	3.8771	3.4096	3.2929	2.5945
C3	2.4259	1.3884		1.3931	2.3975	2.7755	3.6840	2.1650	1.1017	2.1708	3.4008	3.8787	4.4549	3.9692
C4	2.8188	2.4194	1.3931		1.3931	2.4194	4.1932	3.4185	2.1655	1.1000	2.1655	3.4185	4.7401	4.7401
C5	2.4259	2.7755	2.3975	1.3931		1.3884	3.6840	3.8787	3.4008	2.1708	1.1017	2.1650	3.9692	4.4549
C6	1.4037	2.4092	2.7755	2.4194	1.3884		2.4170	3.4096	3.8771	3.4175	2.1517	1.1032	2.5945	3.2929
N7	1.3751	2.4170	3.6840	4.1932	3.6840	2.4170		2.6552	4.5662	5.2931	4.5662	2.6552	1.0222	1.0222
H8	2.1666	1.1032	2.1650	3.4185	3.8787	3.4096	2.6552		2.4800	4.3273	4.9803	4.3201	3.6294	2.4082
H9	3.4174	2.1517	1.1017	2.1655	3.4008	3.8771	4.5662	2.4800		2.5045	4.3177	4.9803	5.4093	4.6789
H10	3.9188	3.4175	2.1708	1.1000	2.1708	3.4175	5.2931	4.3273	2.5045		2.5045	4.3273	5.8240	5.8240
H11	3.4174	3.8771	3.4008	2.1655	1.1017	2.1517	4.5662	4.9803	4.3177	2.5045		2.4800	4.6789	5.4093
H12	2.1666	3.4096	3.8787	3.4185	2.1650	1.1032	2.6552	4.3201	4.9803	4.3273	2.4800		2.4082	3.6294
H13	2.0423	3.2929	4.4549	4.7401	3.9692	2.5945	1.0222	3.6294	5.4093	5.8240	4.6789	2.4082		1.7067
H14	2.0423	2.5945	3.9692	4.7401	4.4549	3.2929	1.0222	2.4082	4.6789	5.8240	5.4093	3.6294	1.7067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.647	C1	C2	H8	119.115
C1	C6	C5	120.647	C1	C6	H12	119.115
C1	N7	H13	116.065	C1	N7	H14	116.065
C2	C1	C6	118.220	C2	C1	N7	120.867
C2	C3	C4	120.875	C2	C3	H9	119.118
C3	C2	H8	120.239	C3	C4	C5	118.737
C3	C4	H10	120.631	C4	C3	H9	120.007
C4	C5	C6	120.875	C4	C5	H11	120.007
C5	C4	H10	120.631	C5	C6	H12	120.239
C6	C1	N7	120.867	C6	C5	H11	119.118
H13	N7	H14	113.189

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: SVWN/cc-pVDZ

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	-0.049
2	C	-0.014
3	C	-0.011
4	C	-0.029
5	C	-0.011
6	C	-0.014
7	N	-0.133
8	H	-0.001
9	H	0.012
10	H	0.005
11	H	0.012
12	H	-0.001
13	H	0.118
14	H	0.118

	x	y	z	Total
	-0.881	1.905	0.000	2.099
CHELPG
AIM
ESP

	x	y	z
x	4.203	-0.110	0.000
y	-0.110	14.594	0.000
z	0.000	0.000	12.074

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: SVWN/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)