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	hartrees
Energy at 0K	-287.616504
Energy at 298.15K	-287.624534
Nuclear repulsion energy	271.046795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3427	11.36
2	A'	3208	3082	17.05
3	A'	3185	3060	3.85
4	A'	3168	3044	19.07
5	A'	1677	1611	144.98
6	A'	1658	1593	5.75
7	A'	1546	1486	55.81
8	A'	1315	1263	54.95
9	A'	1206	1159	7.81
10	A'	1055	1014	2.02
11	A'	1010	970	0.76
12	A'	978	940	0.17
13	A'	879	845	8.97
14	A'	835	802	2.54
15	A'	763	733	66.93
16	A'	705	677	9.11
17	A'	605	581	285.98
18	A'	537	516	5.10
19	A'	508	488	62.19
20	A'	224	216	4.96
21	A"	3672	3528	9.21
22	A"	3190	3065	43.29
23	A"	3169	3045	4.69
24	A"	1643	1579	4.75
25	A"	1513	1454	1.58
26	A"	1370	1316	0.55
27	A"	1367	1313	7.90
28	A"	1184	1138	1.84
29	A"	1142	1098	3.40
30	A"	1073	1031	2.11
31	A"	953	916	0.00
32	A"	828	795	0.11
33	A"	635	610	0.26
34	A"	418	402	0.30
35	A"	384	369	0.23
36	A"	292	281	20.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.004	0.939	0.000
C2	0.004	0.221	1.208
C3	0.004	-1.171	1.202
C4	0.003	-1.881	0.000
C5	0.004	-1.171	-1.202
C6	0.004	0.221	-1.208
N7	0.063	2.336	0.000
H8	0.008	0.763	2.151
H9	0.002	-1.705	2.149
H10	0.002	-2.967	0.000
H11	0.002	-1.705	-2.149
H12	0.008	0.763	-2.151
H13	-0.298	2.776	-0.836
H14	-0.298	2.776	0.836

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4053	2.4291	2.8204	2.4291	1.4053	1.3982	2.1583	3.4073	3.9057	3.4073	2.1583	2.0406	2.0406
C2	1.4053		1.3928	2.4249	2.7839	2.4163	2.4363	1.0875	2.1439	3.4091	3.8704	3.4027	3.2856	2.5995
C3	2.4291	1.3928		1.3962	2.4046	2.7839	3.7084	2.1546	1.0866	2.1605	3.3933	3.8714	4.4528	3.9761
C4	2.8204	2.4249	1.3962		1.3962	2.4249	4.2178	3.4087	2.1560	1.0853	2.1560	3.4087	4.7414	4.7414
C5	2.4291	2.7839	2.4046	1.3962		1.3928	3.7084	3.8714	3.3933	2.1605	1.0866	2.1546	3.9761	4.4528
C6	1.4053	2.4163	2.7839	2.4249	1.3928		2.4363	3.4027	3.8704	3.4091	2.1439	1.0875	2.5995	3.2856
N7	1.3982	2.4363	3.7084	4.2178	3.7084	2.4363		2.6656	4.5775	5.3030	4.5775	2.6656	1.0111	1.0111
H8	2.1583	1.0875	2.1546	3.4087	3.8714	3.4027	2.6656		2.4681	4.3054	4.9579	4.3022	3.6148	2.4244
H9	3.4073	2.1439	1.0866	2.1560	3.3933	3.8704	4.5775	2.4681		2.4916	4.2976	4.9579	5.3925	4.6795
H10	3.9057	3.4091	2.1605	1.0853	2.1605	3.4091	5.3030	4.3054	2.4916		2.4916	4.3054	5.8109	5.8109
H11	3.4073	3.8704	3.3933	2.1560	1.0866	2.1439	4.5775	4.9579	4.2976	2.4916		2.4681	4.6795	5.3925
H12	2.1583	3.4027	3.8714	3.4087	2.1546	1.0875	2.6656	4.3022	4.9579	4.3054	2.4681		2.4244	3.6148
H13	2.0406	3.2856	4.4528	4.7414	3.9761	2.5995	1.0111	3.6148	5.3925	5.8109	4.6795	2.4244		1.6711
H14	2.0406	2.5995	3.9761	4.7414	4.4528	3.2856	1.0111	2.4244	4.6795	5.8109	5.3925	3.6148	1.6711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.479	C1	C2	H8	119.407
C1	C6	C5	120.479	C1	C6	H12	119.407
C1	N7	H13	114.820	C1	N7	H14	114.820
C2	C1	C6	118.561	C2	C1	N7	120.690
C2	C3	C4	120.796	C2	C3	H9	119.180
C3	C2	H8	120.113	C3	C4	C5	118.888
C3	C4	H10	120.556	C4	C3	H9	120.023
C4	C5	C6	120.796	C4	C5	H11	120.023
C5	C4	H10	120.556	C5	C6	H12	120.113
C6	C1	N7	120.690	C6	C5	H11	119.180
H13	N7	H14	111.459

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B3LYP/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	0.274
2	C	-0.113
3	C	-0.090
4	C	-0.096
5	C	-0.090
6	C	-0.113
7	N	-0.656
8	H	0.069
9	H	0.080
10	H	0.075
11	H	0.080
12	H	0.069
13	H	0.255
14	H	0.255

	x	y	z	Total
	-1.108	1.301	0.000	1.709
CHELPG
AIM
ESP

	x	y	z
x	3.701	-0.125	0.000
y	-0.125	13.640	0.000
z	0.000	0.000	11.392

<r²>	192.057
(<r²>)^1/2	13.858

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)