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	hartrees
Energy at 0K	-287.258945
Energy at 298.15K	-287.266986
HF Energy	-287.258945
Nuclear repulsion energy	271.716104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3417	15.56
2	A'	3240	3079	14.66
3	A'	3216	3056	2.59
4	A'	3198	3039	17.92
5	A'	1710	1625	158.22
6	A'	1688	1605	7.14
7	A'	1564	1486	63.31
8	A'	1340	1273	46.18
9	A'	1214	1154	7.33
10	A'	1069	1016	2.77
11	A'	1015	965	0.40
12	A'	983	934	0.22
13	A'	884	840	12.57
14	A'	844	802	2.25
15	A'	767	729	85.24
16	A'	707	672	13.52
17	A'	624	593	311.25
18	A'	537	510	2.15
19	A'	509	484	57.93
20	A'	225	213	5.55
21	A"	3700	3516	12.04
22	A"	3222	3062	36.39
23	A"	3199	3040	4.80
24	A"	1672	1589	5.21
25	A"	1528	1452	2.04
26	A"	1400	1330	9.37
27	A"	1375	1307	0.01
28	A"	1190	1131	1.48
29	A"	1155	1098	3.79
30	A"	1088	1034	3.07
31	A"	957	909	0.00
32	A"	831	790	0.11
33	A"	634	602	0.31
34	A"	418	397	0.37
35	A"	384	365	0.20
36	A"	294	279	23.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.938	0.000
C2	0.004	0.221	1.205
C3	0.004	-1.168	1.199
C4	0.003	-1.877	0.000
C5	0.004	-1.168	-1.199
C6	0.004	0.221	-1.205
N7	0.062	2.328	0.000
H8	0.010	0.763	2.148
H9	0.002	-1.701	2.146
H10	0.002	-2.962	0.000
H11	0.002	-1.701	-2.146
H12	0.010	0.763	-2.148
H13	-0.302	2.767	-0.834
H14	-0.302	2.767	0.834

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4017	2.4233	2.8146	2.4233	1.4017	1.3914	2.1556	3.4019	3.9004	3.4019	2.1556	2.0332	2.0332
C2	1.4017		1.3893	2.4192	2.7762	2.4093	2.4276	1.0882	2.1409	3.4041	3.8633	3.3966	3.2756	2.5902
C3	2.4233	1.3893		1.3927	2.3979	2.7762	3.6965	2.1518	1.0872	2.1582	3.3875	3.8644	4.4395	3.9632
C4	2.8146	2.4192	1.3927		1.3927	2.4192	4.2052	3.4034	2.1534	1.0859	2.1534	3.4034	4.7274	4.7274
C5	2.4233	2.7762	2.3979	1.3927		1.3893	3.6965	3.8644	3.3875	2.1582	1.0872	2.1518	3.9632	4.4395
C6	1.4017	2.4093	2.7762	2.4192	1.3893		2.4276	3.3966	3.8633	3.4041	2.1409	1.0882	2.5902	3.2756
N7	1.3914	2.4276	3.6965	4.2052	3.6965	2.4276		2.6586	4.5659	5.2910	4.5659	2.6586	1.0106	1.0106
H8	2.1556	1.0882	2.1518	3.4034	3.8644	3.3966	2.6586		2.4644	4.3006	4.9515	4.2969	3.6068	2.4162
H9	3.4019	2.1409	1.0872	2.1534	3.3875	3.8633	4.5659	2.4644		2.4893	4.2925	4.9515	5.3796	4.6665
H10	3.9004	3.4041	2.1582	1.0859	2.1582	3.4041	5.2910	4.3006	2.4893		2.4893	4.3006	5.7974	5.7974
H11	3.4019	3.8633	3.3875	2.1534	1.0872	2.1409	4.5659	4.9515	4.2925	2.4893		2.4644	4.6665	5.3796
H12	2.1556	3.3966	3.8644	3.4034	2.1518	1.0882	2.6586	4.2969	4.9515	4.3006	2.4644		2.4162	3.6068
H13	2.0332	3.2756	4.4395	4.7274	3.9632	2.5902	1.0106	3.6068	5.3796	5.7974	4.6665	2.4162		1.6688
H14	2.0332	2.5902	3.9632	4.7274	4.4395	3.2756	1.0106	2.4162	4.6665	5.7974	5.3796	3.6068	1.6688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.514	C1	C2	H8	119.397
C1	C6	C5	120.514	C1	C6	H12	119.397
C1	N7	H13	114.730	C1	N7	H14	114.730
C2	C1	C6	118.502	C2	C1	N7	120.720
C2	C3	C4	120.819	C2	C3	H9	119.148
C3	C2	H8	120.088	C3	C4	C5	118.830
C3	C4	H10	120.585	C4	C3	H9	120.032
C4	C5	C6	120.819	C4	C5	H11	120.032
C5	C4	H10	120.585	C5	C6	H12	120.088
C6	C1	N7	120.720	C6	C5	H11	119.148
H13	N7	H14	111.320

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBE1PBE/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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Number	Element	Mulliken
1	C	0.287
2	C	-0.206
3	C	-0.175
4	C	-0.181
5	C	-0.175
6	C	-0.206
7	N	-0.825
8	H	0.156
9	H	0.164
10	H	0.161
11	H	0.164
12	H	0.156
13	H	0.340
14	H	0.340

	x	y	z	Total
	-1.175	1.297	0.000	1.750
CHELPG
AIM
ESP

	x	y	z
x	3.659	-0.103	0.000
y	-0.103	13.412	0.000
z	0.000	0.000	11.191

<r²>	191.002
(<r²>)^1/2	13.820

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)