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	hartrees
Energy at 0K	-285.885161
Energy at 298.15K	-285.893209
Nuclear repulsion energy	271.834158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3593	3437	58.73
2	A'	3245	3104	9.45
3	A'	3218	3079	3.61
4	A'	3200	3062	15.82
5	A'	1695	1622	133.33
6	A'	1663	1591	109.19
7	A'	1561	1493	79.44
8	A'	1357	1299	68.39
9	A'	1244	1191	13.87
10	A'	1063	1017	1.55
11	A'	1029	985	5.37
12	A'	1026	981	2.46
13	A'	923	883	30.02
14	A'	845	809	6.50
15	A'	798	763	65.48
16	A'	728	697	50.63
17	A'	549	525	0.00
18	A'	536	513	3.96
19	A'	337	323	353.97
20	A'	227	217	17.02
21	A"	3714	3553	27.23
22	A"	3222	3082	31.44
23	A"	3201	3063	2.51
24	A"	1623	1553	8.76
25	A"	1524	1458	1.51
26	A"	1413	1352	0.12
27	A"	1352	1293	13.97
28	A"	1227	1174	3.54
29	A"	1151	1101	8.71
30	A"	1038	993	0.05
31	A"	999	956	0.00
32	A"	851	814	0.00
33	A"	650	622	0.34
34	A"	430	411	0.00
35	A"	384	367	0.00
36	A"	379	363	3.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.945	0.000
C2	-0.000	0.218	1.204
C3	-0.000	-1.170	1.198
C4	-0.000	-1.881	0.000
C5	-0.000	-1.170	-1.198
C6	-0.000	0.218	-1.204
N7	0.001	2.317	0.000
H8	-0.001	0.754	2.146
H9	-0.000	-1.700	2.142
H10	0.000	-2.962	0.000
H11	-0.000	-1.700	-2.142
H12	-0.001	0.754	-2.146
H13	0.001	2.834	-0.866
H14	0.001	2.834	0.866

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4063	2.4304	2.8257	2.4304	1.4063	1.3719	2.1542	3.4041	3.9074	3.4041	2.1542	2.0778	2.0778
C2	1.4063		1.3876	2.4193	2.7735	2.4073	2.4197	1.0839	2.1356	3.4004	3.8569	3.3920	3.3355	2.6377
C3	2.4304	1.3876		1.3928	2.3954	2.7735	3.6867	2.1447	1.0835	2.1560	3.3820	3.8574	4.5041	4.0173
C4	2.8257	2.4193	1.3928		1.3928	2.4193	4.1976	3.3979	2.1500	1.0817	2.1500	3.3979	4.7934	4.7934
C5	2.4304	2.7735	2.3954	1.3928		1.3876	3.6867	3.8574	3.3820	2.1560	1.0835	2.1447	4.0173	4.5041
C6	1.4063	2.4073	2.7735	2.4193	1.3876		2.4197	3.3920	3.8569	3.4004	2.1356	1.0839	2.6377	3.3355
N7	1.3719	2.4197	3.6867	4.1976	3.6867	2.4197		2.6546	4.5528	5.2794	4.5528	2.6546	1.0083	1.0083
H8	2.1542	1.0839	2.1447	3.3979	3.8574	3.3920	2.6546		2.4543	4.2914	4.9409	4.2915	3.6599	2.4421
H9	3.4041	2.1356	1.0835	2.1500	3.3820	3.8569	4.5528	2.4543		2.4866	4.2849	4.9409	5.4413	4.7104
H10	3.9074	3.4004	2.1560	1.0817	2.1560	3.4004	5.2794	4.2914	2.4866		2.4866	4.2914	5.8605	5.8605
H11	3.4041	3.8569	3.3820	2.1500	1.0835	2.1356	4.5528	4.9409	4.2849	2.4866		2.4543	4.7104	5.4413
H12	2.1542	3.3920	3.8574	3.3979	2.1447	1.0839	2.6546	4.2915	4.9409	4.2914	2.4543		2.4421	3.6599
H13	2.0778	3.3355	4.5041	4.7934	4.0173	2.6377	1.0083	3.6599	5.4413	5.8605	4.7104	2.4421		1.7316
H14	2.0778	2.6377	4.0173	4.7934	4.5041	3.3355	1.0083	2.4421	4.7104	5.8605	5.4413	3.6599	1.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.891	C1	C2	H8	119.219
C1	C6	C5	120.891	C1	C6	H12	119.219
C1	N7	H13	120.837	C1	N7	H14	120.837
C2	C1	C6	117.727	C2	C1	N7	121.137
C2	C3	C4	120.939	C2	C3	H9	119.072
C3	C2	H8	119.891	C3	C4	C5	118.614
C3	C4	H10	120.693	C4	C3	H9	119.989
C4	C5	C6	120.939	C4	C5	H11	119.989
C5	C4	H10	120.693	C5	C6	H12	119.891
C6	C1	N7	121.137	C6	C5	H11	119.072
H13	N7	H14	118.326

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B1B95/3-21G

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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Number	Element	Mulliken
1	C	0.318
2	C	-0.214
3	C	-0.212
4	C	-0.227
5	C	-0.212
6	C	-0.214
7	N	-0.860
8	H	0.190
9	H	0.204
10	H	0.198
11	H	0.204
12	H	0.190
13	H	0.318
14	H	0.318

	x	y	z	Total
	-0.002	2.185	0.000	2.185
CHELPG
AIM
ESP

<r²>	191.007
(<r²>)^1/2	13.821

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)