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	hartrees
Energy at 0K	-46.690685
Energy at 298.15K	-46.699054
Nuclear repulsion energy	139.711794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3772	3407	8.86
2	A'	3371	3046	24.74
3	A'	3348	3024	10.80
4	A'	3331	3009	20.44
5	A'	1841	1664	97.09
6	A'	1771	1600	75.35
7	A'	1642	1483	63.65
8	A'	1363	1232	60.07
9	A'	1278	1154	9.23
10	A'	1112	1004	0.78
11	A'	1107	1000	3.09
12	A'	1066	963	1.72
13	A'	994	898	20.32
14	A'	879	794	52.53
15	A'	847	765	131.68
16	A'	774	699	142.24
17	A'	758	684	118.43
18	A'	563	509	1.38
19	A'	551	498	46.33
20	A'	242	219	6.54
21	A"	3867	3493	7.17
22	A"	3356	3032	65.25
23	A"	3333	3011	5.53
24	A"	1758	1588	10.67
25	A"	1610	1455	3.77
26	A"	1474	1331	0.00
27	A"	1335	1206	5.05
28	A"	1240	1120	1.56
29	A"	1163	1051	19.41
30	A"	1131	1022	0.66
31	A"	1092	986	0.06
32	A"	927	837	0.01
33	A"	669	604	0.32
34	A"	452	408	0.39
35	A"	403	364	0.39
36	A"	217	196	30.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.934	0.000
C2	0.007	0.222	1.205
C3	0.007	-1.170	1.199
C4	0.007	-1.880	0.000
C5	0.007	-1.170	-1.199
C6	0.007	0.222	-1.205
N7	0.058	2.343	0.000
H8	0.015	0.756	2.142
H9	0.009	-1.699	2.138
H10	0.006	-2.957	0.000
H11	0.009	-1.699	-2.138
H12	0.015	0.756	-2.142
H13	-0.346	2.752	-0.818
H14	-0.346	2.752	0.818

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3997	2.4216	2.8137	2.4216	1.3997	1.4106	2.1492	3.3918	3.8902	3.3918	2.1492	2.0240	2.0240
C2	1.3997		1.3919	2.4229	2.7784	2.4103	2.4403	1.0784	2.1357	3.3992	3.8560	3.3894	3.2586	2.5836
C3	2.4216	1.3919		1.3938	2.3989	2.7784	3.7126	2.1444	1.0777	2.1518	3.3794	3.8567	4.4244	3.9561
C4	2.8137	2.4229	1.3938		1.3938	2.4229	4.2235	3.3966	2.1459	1.0765	2.1459	3.3966	4.7167	4.7167
C5	2.4216	2.7784	2.3989	1.3938		1.3919	3.7126	3.8567	3.3794	2.1518	1.0777	2.1444	3.9561	4.4244
C6	1.3997	2.4103	2.7784	2.4229	1.3919		2.4403	3.3894	3.8560	3.3992	2.1357	1.0784	2.5836	3.2586
N7	1.4106	2.4403	3.7126	4.2235	3.7126	2.4403		2.6661	4.5733	5.3000	4.5733	2.6661	0.9997	0.9997
H8	2.1492	1.0784	2.1444	3.3966	3.8567	3.3894	2.6661		2.4554	4.2862	4.9344	4.2837	3.5880	2.4217
H9	3.3918	2.1357	1.0777	2.1459	3.3794	3.8560	4.5733	2.4554		2.4805	4.2765	4.9344	5.3551	4.6562
H10	3.8902	3.3992	2.1518	1.0765	2.1518	3.3992	5.3000	4.2862	2.4805		2.4805	4.2862	5.7774	5.7774
H11	3.3918	3.8560	3.3794	2.1459	1.0777	2.1357	4.5733	4.9344	4.2765	2.4805		2.4554	4.6562	5.3551
H12	2.1492	3.3894	3.8567	3.3966	2.1444	1.0784	2.6661	4.2837	4.9344	4.2862	2.4554		2.4217	3.5880
H13	2.0240	3.2586	4.4244	4.7167	3.9561	2.5836	0.9997	3.5880	5.3551	5.7774	4.6562	2.4217		1.6361
H14	2.0240	2.5836	3.9561	4.7167	4.4244	3.2586	0.9997	2.4217	4.6562	5.7774	5.3551	3.5880	1.6361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.331	C1	C2	H8	119.732
C1	C6	C5	120.331	C1	C6	H12	119.732
C1	N7	H13	113.121	C1	N7	H14	113.121
C2	C1	C6	118.866	C2	C1	N7	120.533
C2	C3	C4	120.858	C2	C3	H9	119.174
C3	C2	H8	119.936	C3	C4	C5	118.755
C3	C4	H10	120.623	C4	C3	H9	119.968
C4	C5	C6	120.858	C4	C5	H11	119.968
C5	C4	H10	120.623	C5	C6	H12	119.936
C6	C1	N7	120.533	C6	C5	H11	119.174
H13	N7	H14	109.833

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: HF/CEP-121G*

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	0.338
2	C	-0.433
3	C	-0.176
4	C	-0.314
5	C	-0.176
6	C	-0.433
7	N	-0.636
8	H	0.223
9	H	0.231
10	H	0.232
11	H	0.231
12	H	0.223
13	H	0.345
14	H	0.345

	x	y	z	Total
	-1.275	0.825	0.000	1.518
CHELPG
AIM
ESP

	x	y	z
x	5.426	-0.102	0.000
y	-0.102	13.084	0.000
z	0.000	0.000	11.515

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)