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	hartrees
Energy at 0K	-287.518824
Energy at 298.15K	-287.526761
HF Energy	-287.518824
Nuclear repulsion energy	271.093393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3448	7.91
2	A'	3144	3100	19.09
3	A'	3120	3076	4.76
4	A'	3103	3059	21.39
5	A'	1630	1607	100.49
6	A'	1612	1590	36.41
7	A'	1502	1481	53.62
8	A'	1279	1261	55.40
9	A'	1180	1163	8.53
10	A'	1030	1015	2.75
11	A'	997	983	1.48
12	A'	949	936	0.06
13	A'	854	842	8.37
14	A'	818	807	1.96
15	A'	740	730	58.50
16	A'	686	677	27.62
17	A'	600	591	259.30
18	A'	528	520	7.27
19	A'	491	484	55.70
20	A'	212	209	5.01
21	A"	3598	3548	8.15
22	A"	3125	3081	49.58
23	A"	3104	3060	5.32
24	A"	1590	1568	4.10
25	A"	1473	1453	1.39
26	A"	1349	1330	6.75
27	A"	1342	1324	0.41
28	A"	1159	1143	1.58
29	A"	1119	1103	2.77
30	A"	1050	1035	3.36
31	A"	931	918	0.00
32	A"	797	786	0.04
33	A"	625	616	0.30
34	A"	405	399	0.20
35	A"	378	373	0.18
36	A"	292	288	17.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.939	0.000
C2	0.002	0.221	1.208
C3	0.002	-1.171	1.202
C4	0.003	-1.881	0.000
C5	0.002	-1.171	-1.202
C6	0.002	0.221	-1.208
N7	0.070	2.336	0.000
H8	0.006	0.762	2.151
H9	0.000	-1.705	2.149
H10	0.002	-2.966	0.000
H11	0.000	-1.705	-2.149
H12	0.006	0.762	-2.151
H13	-0.294	2.774	-0.835
H14	-0.294	2.774	0.835

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4055	2.4288	2.8200	2.4288	1.4055	1.3981	2.1585	3.4075	3.9052	3.4075	2.1585	2.0373	2.0373
C2	1.4055		1.3920	2.4241	2.7834	2.4161	2.4365	1.0876	2.1437	3.4081	3.8701	3.4027	3.2830	2.5970
C3	2.4288	1.3920		1.3961	2.4047	2.7834	3.7079	2.1537	1.0867	2.1603	3.3932	3.8710	4.4497	3.9730
C4	2.8200	2.4241	1.3961		1.3961	2.4241	4.2170	3.4079	2.1557	1.0852	2.1557	3.4079	4.7381	4.7381
C5	2.4288	2.7834	2.4047	1.3961		1.3920	3.7079	3.8710	3.3932	2.1603	1.0867	2.1537	3.9730	4.4497
C6	1.4055	2.4161	2.7834	2.4241	1.3920		2.4365	3.4027	3.8701	3.4081	2.1437	1.0876	2.5970	3.2830
N7	1.3981	2.4365	3.7079	4.2170	3.7079	2.4365		2.6661	4.5774	5.3021	4.5774	2.6661	1.0104	1.0104
H8	2.1585	1.0876	2.1537	3.4079	3.8710	3.4027	2.6661		2.4678	4.3044	4.9576	4.3025	3.6128	2.4227
H9	3.4075	2.1437	1.0867	2.1557	3.3932	3.8701	4.5774	2.4678		2.4909	4.2970	4.9576	5.3899	4.6773
H10	3.9052	3.4081	2.1603	1.0852	2.1603	3.4081	5.3021	4.3044	2.4909		2.4909	4.3044	5.8077	5.8077
H11	3.4075	3.8701	3.3932	2.1557	1.0867	2.1437	4.5774	4.9576	4.2970	2.4909		2.4678	4.6773	5.3899
H12	2.1585	3.4027	3.8710	3.4079	2.1537	1.0876	2.6661	4.3025	4.9576	4.3044	2.4678		2.4227	3.6128
H13	2.0373	3.2830	4.4497	4.7381	3.9730	2.5970	1.0104	3.6128	5.3899	5.8077	4.6773	2.4227		1.6695
H14	2.0373	2.5970	3.9730	4.7381	4.4497	3.2830	1.0104	2.4227	4.6773	5.8077	5.3899	3.6128	1.6695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.491	C1	C2	H8	119.443
C1	C6	C5	120.491	C1	C6	H12	119.443
C1	N7	H13	114.126	C1	N7	H14	114.126
C2	C1	C6	118.590	C2	C1	N7	120.668
C2	C3	C4	120.726	C2	C3	H9	119.246
C3	C2	H8	120.066	C3	C4	C5	118.977
C3	C4	H10	120.512	C4	C3	H9	120.028
C4	C5	C6	120.726	C4	C5	H11	120.028
C5	C4	H10	120.512	C5	C6	H12	120.066
C6	C1	N7	120.668	C6	C5	H11	119.246
H13	N7	H14	110.784

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: B97D3/cc-pVTZ

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	0.144
2	C	-0.131
3	C	-0.087
4	C	-0.131
5	C	-0.087
6	C	-0.131
7	N	-0.253
8	H	0.070
9	H	0.090
10	H	0.089
11	H	0.090
12	H	0.070
13	H	0.133
14	H	0.133

	x	y	z	Total
	-0.940	1.440	0.000	1.719
CHELPG
AIM
ESP

	x	y	z
x	5.848	-0.082	0.000
y	-0.082	15.219	0.000
z	0.000	0.000	12.586

<r²>	192.399
(<r²>)^1/2	13.871

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)