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	hartrees
Energy at 0K	-287.483294
Energy at 298.15K	-287.491149
Nuclear repulsion energy	269.068489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3423	4.83
2	A'	3125	3101	20.70
3	A'	3101	3077	4.22
4	A'	3084	3060	21.50
5	A'	1624	1611	95.06
6	A'	1602	1590	31.54
7	A'	1497	1486	44.71
8	A'	1272	1262	53.68
9	A'	1175	1166	7.56
10	A'	1022	1014	1.59
11	A'	981	973	0.84
12	A'	937	930	0.11
13	A'	842	835	7.31
14	A'	809	802	1.74
15	A'	735	730	58.43
16	A'	681	676	6.93
17	A'	598	593	291.40
18	A'	521	517	6.59
19	A'	492	488	47.11
20	A'	216	215	4.40
21	A"	3552	3524	4.76
22	A"	3106	3082	51.86
23	A"	3085	3061	5.96
24	A"	1579	1567	3.56
25	A"	1467	1456	1.00
26	A"	1340	1330	6.84
27	A"	1332	1321	0.05
28	A"	1157	1148	1.44
29	A"	1113	1105	2.37
30	A"	1042	1034	2.30
31	A"	910	903	0.00
32	A"	796	790	0.13
33	A"	618	614	0.25
34	A"	404	401	0.30
35	A"	373	370	0.16
36	A"	294	292	19.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.946	0.000
C2	0.002	0.223	1.218
C3	0.002	-1.180	1.211
C4	0.002	-1.894	0.000
C5	0.002	-1.180	-1.211
C6	0.002	0.223	-1.218
N7	0.071	2.353	0.000
H8	0.005	0.768	2.167
H9	-0.001	-1.717	2.164
H10	0.000	-2.987	0.000
H11	-0.001	-1.717	-2.164
H12	0.005	0.768	-2.167
H13	-0.301	2.795	-0.840
H14	-0.301	2.795	0.840

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4163	2.4468	2.8404	2.4468	1.4163	1.4090	2.1740	3.4315	3.9328	3.4315	2.1740	2.0535	2.0535
C2	1.4163		1.4025	2.4423	2.8050	2.4354	2.4551	1.0946	2.1583	3.4327	3.8986	3.4281	3.3081	2.6173
C3	2.4468	1.4025		1.4065	2.4229	2.8050	3.7357	2.1696	1.0937	2.1754	3.4180	3.8996	4.4833	4.0034
C4	2.8404	2.4423	1.4065		1.4065	2.4423	4.2484	3.4328	2.1713	1.0923	2.1713	3.4328	4.7736	4.7736
C5	2.4468	2.8050	2.4229	1.4065		1.4025	3.7357	3.8996	3.4180	2.1754	1.0937	2.1696	4.0034	4.4833
C6	1.4163	2.4354	2.8050	2.4423	1.4025		2.4551	3.4281	3.8986	3.4327	2.1583	1.0946	2.6173	3.3081
N7	1.4090	2.4551	3.7357	4.2484	3.7357	2.4551		2.6855	4.6105	5.3406	4.6105	2.6855	1.0198	1.0198
H8	2.1740	1.0946	2.1696	3.4328	3.8996	3.4281	2.6855		2.4852	4.3352	4.9932	4.3335	3.6393	2.4414
H9	3.4315	2.1583	1.0937	2.1713	3.4180	3.8986	4.6105	2.4852		2.5090	4.3281	4.9932	5.4290	4.7116
H10	3.9328	3.4327	2.1754	1.0923	2.1754	3.4327	5.3406	4.3352	2.5090		2.5090	4.3352	5.8500	5.8500
H11	3.4315	3.8986	3.4180	2.1713	1.0937	2.1583	4.6105	4.9932	4.3281	2.5090		2.4852	4.7116	5.4290
H12	2.1740	3.4281	3.8996	3.4328	2.1696	1.0946	2.6855	4.3335	4.9932	4.3352	2.4852		2.4414	3.6393
H13	2.0535	3.3081	4.4833	4.7736	4.0034	2.6173	1.0198	3.6393	5.4290	5.8500	4.7116	2.4414		1.6809
H14	2.0535	2.6173	4.0034	4.7736	4.4833	3.3081	1.0198	2.4414	4.7116	5.8500	5.4290	3.6393	1.6809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.454	C1	C2	H8	119.402
C1	C6	C5	120.454	C1	C6	H12	119.402
C1	N7	H13	114.504	C1	N7	H14	114.504
C2	C1	C6	118.579	C2	C1	N7	120.673
C2	C3	C4	120.792	C2	C3	H9	119.167
C3	C2	H8	120.144	C3	C4	C5	118.928
C3	C4	H10	120.536	C4	C3	H9	120.040
C4	C5	C6	120.792	C4	C5	H11	120.040
C5	C4	H10	120.536	C5	C6	H12	120.144
C6	C1	N7	120.673	C6	C5	H11	119.167
H13	N7	H14	111.007

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: BLYP/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	0.275
2	C	-0.087
3	C	-0.066
4	C	-0.065
5	C	-0.066
6	C	-0.087
7	N	-0.614
8	H	0.040
9	H	0.052
10	H	0.047
11	H	0.052
12	H	0.040
13	H	0.239
14	H	0.239

	x	y	z	Total
	-1.092	1.396	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	3.741	-0.127	0.000
y	-0.127	14.262	0.000
z	0.000	0.000	11.745

<r²>	194.618
(<r²>)^1/2	13.951

All results from a given calculation for C6H5NH2 (aniline)

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

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)