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	hartrees
Energy at 0K	-285.917426
Energy at 298.15K	-285.925460
Nuclear repulsion energy	271.246725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3451	59.13
2	A'	3230	3105	9.67
3	A'	3204	3080	4.49
4	A'	3187	3063	15.39
5	A'	1696	1630	126.10
6	A'	1659	1594	112.98
7	A'	1559	1498	77.76
8	A'	1354	1302	67.55
9	A'	1245	1197	13.28
10	A'	1062	1021	1.46
11	A'	1030	990	6.24
12	A'	1019	979	2.63
13	A'	918	882	30.89
14	A'	844	812	6.18
15	A'	795	764	63.39
16	A'	726	698	53.99
17	A'	553	531	0.01
18	A'	535	514	5.29
19	A'	325	312	351.65
20	A'	226	217	21.58
21	A"	3710	3566	27.70
22	A"	3208	3084	32.89
23	A"	3188	3064	2.17
24	A"	1617	1554	8.95
25	A"	1522	1463	1.51
26	A"	1414	1359	0.17
27	A"	1353	1300	13.45
28	A"	1228	1180	3.56
29	A"	1151	1106	8.62
30	A"	1038	997	0.04
31	A"	992	954	0.00
32	A"	845	813	0.00
33	A"	656	631	0.35
34	A"	430	414	0.00
35	A"	385	370	3.23
36	A"	380	365	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.948	0.000
C2	-0.000	0.218	1.207
C3	-0.000	-1.172	1.201
C4	-0.000	-1.884	0.000
C5	-0.000	-1.172	-1.201
C6	-0.000	0.218	-1.207
N7	0.000	2.322	0.000
H8	-0.000	0.755	2.151
H9	0.000	-1.704	2.147
H10	-0.000	-2.968	0.000
H11	0.000	-1.704	-2.147
H12	-0.000	0.755	-2.151
H13	0.002	2.839	-0.867
H14	0.002	2.839	0.867

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4098	2.4361	2.8319	2.4361	1.4098	1.3743	2.1596	3.4119	3.9157	3.4119	2.1596	2.0811	2.0811
C2	1.4098		1.3905	2.4244	2.7800	2.4132	2.4249	1.0859	2.1402	3.4074	3.8656	3.4001	3.3421	2.6429
C3	2.4361	1.3905		1.3960	2.4014	2.7800	3.6945	2.1483	1.0856	2.1605	3.3897	3.8660	4.5130	4.0253
C4	2.8319	2.4244	1.3960		1.3960	2.4244	4.2062	3.4045	2.1545	1.0838	2.1545	3.4045	4.8027	4.8027
C5	2.4361	2.7800	2.4014	1.3960		1.3905	3.6945	3.8660	3.3897	2.1605	1.0856	2.1483	4.0253	4.5130
C6	1.4098	2.4132	2.7800	2.4244	1.3905		2.4249	3.4001	3.8656	3.4074	2.1402	1.0859	2.6429	3.3421
N7	1.3743	2.4249	3.6945	4.2062	3.6945	2.4249		2.6613	4.5627	5.2900	4.5627	2.6613	1.0098	1.0098
H8	2.1596	1.0859	2.1483	3.4045	3.8660	3.4001	2.6613		2.4587	4.2995	4.9515	4.3019	3.6680	2.4484
H9	3.4119	2.1402	1.0856	2.1545	3.3897	3.8656	4.5627	2.4587		2.4915	4.2940	4.9515	5.4523	4.7204
H10	3.9157	3.4074	2.1605	1.0838	2.1605	3.4074	5.2900	4.2995	2.4915		2.4915	4.2995	5.8719	5.8719
H11	3.4119	3.8656	3.3897	2.1545	1.0856	2.1402	4.5627	4.9515	4.2940	2.4915		2.4587	4.7204	5.4523
H12	2.1596	3.4001	3.8660	3.4045	2.1483	1.0859	2.6613	4.3019	4.9515	4.2995	2.4587		2.4484	3.6680
H13	2.0811	3.3421	4.5130	4.8027	4.0253	2.6429	1.0098	3.6680	5.4523	5.8719	4.7204	2.4484		1.7341
H14	2.0811	2.6429	4.0253	4.8027	4.5130	3.3421	1.0098	2.4484	4.7204	5.8719	5.4523	3.6680	1.7341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.897	C1	C2	H8	119.270
C1	C6	C5	120.897	C1	C6	H12	119.270
C1	N7	H13	120.834	C1	N7	H14	120.834
C2	C1	C6	117.716	C2	C1	N7	121.142
C2	C3	C4	120.922	C2	C3	H9	119.100
C3	C2	H8	119.833	C3	C4	C5	118.646
C3	C4	H10	120.677	C4	C3	H9	119.978
C4	C5	C6	120.922	C4	C5	H11	119.978
C5	C4	H10	120.677	C5	C6	H12	119.833
C6	C1	N7	121.142	C6	C5	H11	119.100
H13	N7	H14	118.333

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3PW91/3-21G

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	0.330
2	C	-0.224
3	C	-0.216
4	C	-0.234
5	C	-0.216
6	C	-0.224
7	N	-0.869
8	H	0.195
9	H	0.209
10	H	0.203
11	H	0.209
12	H	0.195
13	H	0.322
14	H	0.322

	x	y	z	Total
	0.005	2.217	0.000	2.217
CHELPG
AIM
ESP

	x	y	z
x	2.451	0.001	0.000
y	0.001	12.979	0.000
z	0.000	0.000	10.633

<r²>	191.721
(<r²>)^1/2	13.846

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)