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	hartrees
Energy at 0K	-287.103096
Energy at 298.15K	-287.111216
HF Energy	-285.833381
Nuclear repulsion energy	272.928679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3415	18.72
2	A'	3255	3090	7.83
3	A'	3227	3064	5.74
4	A'	3203	3041	9.11
5	A'	1683	1598	122.03
6	A'	1660	1576	10.70
7	A'	1545	1467	58.20
8	A'	1322	1255	47.02
9	A'	1212	1150	5.32
10	A'	1059	1005	3.02
11	A'	1027	975	0.27
12	A'	979	929	0.03
13	A'	916	870	10.52
14	A'	839	797	3.64
15	A'	786	747	76.57
16	A'	713	677	22.92
17	A'	652	619	266.69
18	A'	535	507	0.66
19	A'	516	490	51.45
20	A'	226	215	5.00
21	A"	3705	3518	16.64
22	A"	3234	3071	23.72
23	A"	3210	3047	0.94
24	A"	1651	1567	0.92
25	A"	1509	1433	0.92
26	A"	1481	1406	8.26
27	A"	1363	1294	0.02
28	A"	1194	1133	0.75
29	A"	1152	1093	2.72
30	A"	1079	1025	4.58
31	A"	971	922	0.00
32	A"	851	808	0.03
33	A"	628	596	0.24
34	A"	420	399	0.33
35	A"	378	359	0.13
36	A"	269	255	21.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.932	0.000
C2	0.004	0.221	1.197
C3	0.004	-1.164	1.196
C4	0.004	-1.869	0.000
C5	0.004	-1.164	-1.196
C6	0.004	0.221	-1.197
N7	0.065	2.323	0.000
H8	0.012	0.759	2.131
H9	0.004	-1.693	2.134
H10	0.003	-2.944	0.000
H11	0.004	-1.693	-2.134
H12	0.012	0.759	-2.131
H13	-0.314	2.747	-0.829
H14	-0.314	2.747	0.829

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3923	2.4130	2.8001	2.4130	1.3923	1.3927	2.1380	3.3827	3.8755	3.3827	2.1380	2.0205	2.0205
C2	1.3923		1.3854	2.4083	2.7652	2.3946	2.4196	1.0776	2.1310	3.3839	3.8423	3.3715	3.2538	2.5724
C3	2.4130	1.3854		1.3878	2.3916	2.7652	3.6870	2.1387	1.0771	2.1441	3.3718	3.8428	4.4158	3.9413
C4	2.8001	2.4083	1.3878		1.3878	2.4083	4.1918	3.3831	2.1416	1.0754	2.1416	3.3831	4.7002	4.7002
C5	2.4130	2.7652	2.3916	1.3878		1.3854	3.6870	3.8428	3.3718	2.1441	1.0771	2.1387	3.9413	4.4158
C6	1.3923	2.3946	2.7652	2.4083	1.3854		2.4196	3.3715	3.8423	3.3839	2.1310	1.0776	2.5724	3.2538
N7	1.3927	2.4196	3.6870	4.1918	3.6870	2.4196		2.6438	4.5480	5.2672	4.5480	2.6438	1.0054	1.0054
H8	2.1380	1.0776	2.1387	3.3831	3.8428	3.3715	2.6438		2.4518	4.2724	4.9199	4.2621	3.5805	2.3986
H9	3.3827	2.1310	1.0771	2.1416	3.3718	3.8423	4.5480	2.4518		2.4740	4.2687	4.9199	5.3474	4.6387
H10	3.8755	3.3839	2.1441	1.0754	2.1441	3.3839	5.2672	4.2724	2.4740		2.4740	4.2724	5.7597	5.7597
H11	3.3827	3.8423	3.3718	2.1416	1.0771	2.1310	4.5480	4.9199	4.2687	2.4740		2.4518	4.6387	5.3474
H12	2.1380	3.3715	3.8428	3.3831	2.1387	1.0776	2.6438	4.2621	4.9199	4.2724	2.4518		2.3986	3.5805
H13	2.0205	3.2538	4.4158	4.7002	3.9413	2.5724	1.0054	3.5805	5.3474	5.7597	4.6387	2.3986		1.6580
H14	2.0205	2.5724	3.9413	4.7002	4.4158	3.2538	1.0054	2.3986	4.6387	5.7597	5.3474	3.5805	1.6580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.623	C1	C2	H8	119.367
C1	C6	C5	120.623	C1	C6	H12	119.367
C1	N7	H13	113.833	C1	N7	H14	113.833
C2	C1	C6	118.628	C2	C1	N7	120.643
C2	C3	C4	120.559	C2	C3	H9	119.321
C3	C2	H8	120.009	C3	C4	C5	119.009
C3	C4	H10	120.496	C4	C3	H9	120.121
C4	C5	C6	120.559	C4	C5	H11	120.121
C5	C4	H10	120.496	C5	C6	H12	120.009
C6	C1	N7	120.643	C6	C5	H11	119.321
H13	N7	H14	111.077

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)