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	hartrees
Energy at 0K	-287.252399
Energy at 298.15K	-287.260274
Nuclear repulsion energy	269.372113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3434	9.41
2	A'	3138	3120	13.09
3	A'	3114	3096	2.73
4	A'	3095	3077	19.08
5	A'	1627	1618	117.46
6	A'	1581	1571	29.11
7	A'	1489	1480	52.73
8	A'	1290	1283	36.65
9	A'	1153	1147	6.92
10	A'	1025	1019	3.12
11	A'	976	970	0.37
12	A'	948	943	0.07
13	A'	847	842	6.01
14	A'	815	810	1.50
15	A'	737	733	47.88
16	A'	683	679	17.99
17	A'	581	578	259.64
18	A'	518	515	3.66
19	A'	490	487	61.00
20	A'	214	213	4.87
21	A"	3558	3537	9.14
22	A"	3119	3101	35.17
23	A"	3096	3078	4.90
24	A"	1593	1584	3.71
25	A"	1454	1445	0.75
26	A"	1380	1372	9.32
27	A"	1300	1292	0.02
28	A"	1131	1125	0.93
29	A"	1102	1095	3.25
30	A"	1041	1035	4.26
31	A"	926	921	0.00
32	A"	793	789	0.08
33	A"	610	607	0.33
34	A"	402	400	0.23
35	A"	371	369	0.21
36	A"	300	298	17.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.949	0.000
C2	0.002	0.223	1.215
C3	0.002	-1.177	1.209
C4	0.002	-1.892	0.000
C5	0.002	-1.177	-1.209
C6	0.002	0.223	-1.215
N7	0.075	2.345	0.000
H8	0.004	0.771	2.171
H9	-0.001	-1.717	2.168
H10	0.000	-2.991	0.000
H11	-0.001	-1.717	-2.168
H12	0.004	0.771	-2.171
H13	-0.303	2.787	-0.842
H14	-0.303	2.787	0.842

	C1	C2	C3	C4	C5	C6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.4151	2.4455	2.8404	2.4455	1.4151	1.3987	2.1781	3.4360	3.9394	3.4360	2.1781	2.0450	2.0450
C2	1.4151		1.4005	2.4393	2.7997	2.4303	2.4464	1.1015	2.1618	3.4362	3.9001	3.4300	3.3010	2.6082
C3	2.4455	1.4005		1.4045	2.4182	2.7997	3.7250	2.1726	1.1005	2.1797	3.4199	3.9012	4.4736	3.9924
C4	2.8404	2.4393	1.4045		1.4045	2.4393	4.2378	3.4356	2.1749	1.0990	2.1749	3.4356	4.7635	4.7635
C5	2.4455	2.7997	2.4182	1.4045		1.4005	3.7250	3.9012	3.4199	2.1797	1.1005	2.1726	3.9924	4.4736
C6	1.4151	2.4303	2.7997	2.4393	1.4005		2.4464	3.4300	3.9001	3.4362	2.1618	1.1015	2.6082	3.3010
N7	1.3987	2.4464	3.7250	4.2378	3.7250	2.4464		2.6826	4.6055	5.3367	4.6055	2.6826	1.0232	1.0232
H8	2.1781	1.1015	2.1726	3.4356	3.9012	3.4300	2.6826		2.4882	4.3432	5.0016	4.3417	3.6382	2.4337
H9	3.4360	2.1618	1.1005	2.1749	3.4199	3.9001	4.6055	2.4882		2.5143	4.3359	5.0016	5.4256	4.7046
H10	3.9394	3.4362	2.1797	1.0990	2.1797	3.4362	5.3367	4.3432	2.5143		2.5143	4.3432	5.8464	5.8464
H11	3.4360	3.9001	3.4199	2.1749	1.1005	2.1618	4.6055	5.0016	4.3359	2.5143		2.4882	4.7046	5.4256
H12	2.1781	3.4300	3.9012	3.4356	2.1726	1.1015	2.6826	4.3417	5.0016	4.3432	2.4882		2.4337	3.6382
H13	2.0450	3.3010	4.4736	4.7635	3.9924	2.6082	1.0232	3.6382	5.4256	5.8464	4.7046	2.4337		1.6844
H14	2.0450	2.6082	3.9924	4.7635	4.4736	3.3010	1.0232	2.4337	4.7046	5.8464	5.4256	3.6382	1.6844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.584	C1	C2	H8	119.357
C1	C6	C5	120.584	C1	C6	H12	119.357
C1	N7	H13	114.321	C1	N7	H14	114.321
C2	C1	C6	118.339	C2	C1	N7	120.789
C2	C3	C4	120.832	C2	C3	H9	119.144
C3	C2	H8	120.058	C3	C4	C5	118.829
C3	C4	H10	120.585	C4	C3	H9	120.024
C4	C5	C6	120.832	C4	C5	H11	120.024
C5	C4	H10	120.585	C5	C6	H12	120.058
C6	C1	N7	120.789	C6	C5	H11	119.144
H13	N7	H14	110.804

All results from a given calculation for C₆H₅NH₂ (aniline)

using model chemistry: PBEPBE/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	-0.024
2	C	0.023
3	C	0.028
4	C	0.009
5	C	0.028
6	C	0.023
7	N	-0.113
8	H	-0.036
9	H	-0.025
10	H	-0.030
11	H	-0.025
12	H	-0.036
13	H	0.089
14	H	0.089

	x	y	z	Total
	-0.983	1.642	0.000	1.914
CHELPG
AIM
ESP

	x	y	z
x	4.269	-0.130	0.000
y	-0.130	14.739	0.000
z	0.000	0.000	12.186

<r²>	194.210
(<r²>)^1/2	13.936

All results from a given calculation for C6H5NH2 (aniline)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NH₂ (aniline)