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	hartrees
Energy at 0K	-287.527464
Energy at 298.15K	-287.535533
HF Energy	-287.527464
Nuclear repulsion energy	271.513917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3452	20.17
2	A'	3246	3092	13.97
3	A'	3222	3070	3.75
4	A'	3205	3053	18.50
5	A'	1697	1616	181.20
6	A'	1672	1593	20.15
7	A'	1557	1483	70.25
8	A'	1324	1261	66.09
9	A'	1219	1161	9.66
10	A'	1065	1014	4.71
11	A'	1015	967	0.99
12	A'	999	952	0.09
13	A'	898	855	10.28
14	A'	843	803	4.52
15	A'	767	731	75.39
16	A'	705	671	34.31
17	A'	574	547	205.96
18	A'	540	514	8.89
19	A'	506	482	121.46
20	A'	221	210	7.03
21	A"	3735	3558	19.24
22	A"	3228	3075	35.42
23	A"	3206	3054	4.51
24	A"	1669	1590	6.09
25	A"	1519	1447	1.24
26	A"	1376	1311	0.00
27	A"	1365	1300	8.46
28	A"	1189	1133	2.84
29	A"	1145	1091	5.71
30	A"	1079	1028	2.71
31	A"	982	936	0.00
32	A"	839	800	0.04
33	A"	636	606	0.36
34	A"	420	400	0.25
35	A"	389	371	0.55
36	A"	284	270	20.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.935	0.000
C2	0.005	0.221	1.205
C3	0.005	-1.170	1.200
C4	0.006	-1.877	0.000
C5	0.005	-1.170	-1.200
C6	0.005	0.221	-1.205
N7	0.057	2.335	0.000
H8	0.011	0.761	2.148
H9	0.006	-1.703	2.146
H10	0.007	-2.962	0.000
H11	0.006	-1.703	-2.146
H12	0.011	0.761	-2.148
H13	-0.315	2.770	-0.833
H14	-0.315	2.770	0.833

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4006	2.4225	2.8121	2.4225	1.4006	1.4009	2.1553	3.4003	3.8969	3.4003	2.1553	2.0403	2.0403
C2	1.4006		1.3908	2.4199	2.7783	2.4102	2.4335	1.0869	2.1418	3.4038	3.8640	3.3966	3.2789	2.5954
C3	2.4225	1.3908		1.3932	2.4002	2.7783	3.7045	2.1512	1.0857	2.1572	3.3881	3.8652	4.4445	3.9693
C4	2.8121	2.4199	1.3932		1.3932	2.4199	4.2124	3.4026	2.1528	1.0848	2.1528	3.4026	4.7319	4.7319
C5	2.4225	2.7783	2.4002	1.3932		1.3908	3.7045	3.8652	3.3881	2.1572	1.0857	2.1512	3.9693	4.4445
C6	1.4006	2.4102	2.7783	2.4199	1.3908		2.4335	3.3966	3.8640	3.4038	2.1418	1.0869	2.5954	3.2789
N7	1.4009	2.4335	3.7045	4.2124	3.7045	2.4335		2.6632	4.5728	5.2971	4.5728	2.6632	1.0106	1.0106
H8	2.1553	1.0869	2.1512	3.4026	3.8652	3.3966	2.6632		2.4643	4.2987	4.9509	4.2965	3.6093	2.4228
H9	3.4003	2.1418	1.0857	2.1528	3.3881	3.8640	4.5728	2.4643		2.4879	4.2915	4.9509	5.3833	4.6724
H10	3.8969	3.4038	2.1572	1.0848	2.1572	3.4038	5.2971	4.2987	2.4879		2.4879	4.2987	5.8009	5.8009
H11	3.4003	3.8640	3.3881	2.1528	1.0857	2.1418	4.5728	4.9509	4.2915	2.4879		2.4643	4.6724	5.3833
H12	2.1553	3.3966	3.8652	3.4026	2.1512	1.0869	2.6632	4.2965	4.9509	4.2987	2.4643		2.4228	3.6093
H13	2.0403	3.2789	4.4445	4.7319	3.9693	2.5954	1.0106	3.6093	5.3833	5.8009	4.6724	2.4228		1.6658
H14	2.0403	2.5954	3.9693	4.7319	4.4445	3.2789	1.0106	2.4228	4.6724	5.8009	5.3833	3.6093	1.6658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.426	C1	C2	H8	119.566
C1	C6	C5	120.426	C1	C6	H12	119.566
C1	N7	H13	114.604	C1	N7	H14	114.604
C2	C1	C6	118.734	C2	C1	N7	120.608
C2	C3	C4	120.736	C2	C3	H9	119.220
C3	C2	H8	120.007	C3	C4	C5	118.942
C3	C4	H10	120.529	C4	C3	H9	120.044
C4	C5	C6	120.736	C4	C5	H11	120.044
C5	C4	H10	120.529	C5	C6	H12	120.007
C6	C1	N7	120.608	C6	C5	H11	119.220
H13	N7	H14	111.006

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: wB97X-D/cc-pVDZ

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	-0.296
2	C	0.142
3	C	-0.275
4	C	-0.156
5	C	-0.275
6	C	0.142
7	N	-0.594
8	H	0.134
9	H	0.151
10	H	0.148
11	H	0.151
12	H	0.134
13	H	0.297
14	H	0.297

	x	y	z	Total
	-1.029	1.208	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	6.876	0.004	0.000
y	0.004	14.588	0.000
z	0.000	0.000	12.321

<r²>	192.034
(<r²>)^1/2	13.858

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)