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	hartrees
Energy at 0K	-436.263403
Energy at 298.15K	-436.270269
HF Energy	-436.263403
Nuclear repulsion energy	409.530216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3122	3.73
2	A₁	3148	3096	12.56
3	A₁	3126	3075	0.53
4	A₁	1604	1577	3.54
5	A₁	1477	1453	8.95
6	A₁	1338	1316	269.24
7	A₁	1169	1150	1.13
8	A₁	1093	1075	36.88
9	A₁	1024	1007	4.76
10	A₁	991	975	0.13
11	A₁	834	821	32.58
12	A₁	673	662	8.47
13	A₁	385	379	0.80
14	A₂	944	928	0.00
15	A₂	827	813	0.00
16	A₂	405	398	0.00
17	A₂	63	62	0.00
18	B₁	969	953	0.34
19	B₁	922	907	3.34
20	B₁	781	768	11.58
21	B₁	691	679	64.35
22	B₁	671	660	4.49
23	B₁	433	426	0.11
24	B₁	164	162	0.82
25	B₂	3175	3122	0.03
26	B₂	3138	3087	12.13
27	B₂	1627	1600	22.22
28	B₂	1571	1545	153.46
29	B₂	1459	1435	0.88
30	B₂	1384	1361	8.56
31	B₂	1294	1273	0.97
32	B₂	1160	1141	0.03
33	B₂	1075	1058	9.74
34	B₂	604	594	0.02
35	B₂	513	505	0.81
36	B₂	250	246	1.01

Atom	y (Å)	z (Å)
C1	0.000	0.249
C2	1.225	-0.430
C3	1.218	-1.831
C4	0.000	-2.531
C5	-1.218	-1.831
C6	-1.225	-0.430
N7	0.000	1.738
O8	-1.097	2.298
O9	1.097	2.298
H10	2.155	0.140
H11	2.166	-2.377
H12	0.000	-3.626
H13	-2.166	-2.377
H14	-2.155	0.140

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.4006	2.4110	2.7809	2.4110	1.4006	1.4882	2.3236	2.3236	2.1582	3.4042	3.8752	3.4042	2.1582
C2	1.4006		1.4014	2.4323	2.8160	2.4496	2.4898	3.5821	2.7310	1.0914	2.1624	3.4225	3.9098	3.4280
C3	2.4110	1.4014		1.4046	2.4354	2.8160	3.7711	4.7338	4.1312	2.1832	1.0938	2.1686	3.4271	3.9071
C4	2.7809	2.4323	1.4046		1.4046	2.4323	4.2691	4.9524	4.9524	3.4327	2.1712	1.0943	2.1712	3.4327
C5	2.4110	2.8160	2.4354	1.4046		1.4014	3.7711	4.1312	4.7338	3.9071	3.4271	2.1686	1.0938	2.1832
C6	1.4006	2.4496	2.8160	2.4323	1.4014		2.4898	2.7310	3.5821	3.4280	3.9098	3.4225	2.1624	1.0914
N7	1.4882	2.4898	3.7711	4.2691	3.7711	2.4898		1.2315	1.2315	2.6829	4.6498	5.3635	4.6498	2.6829
O8	2.3236	3.5821	4.7338	4.9524	4.1312	2.7310	1.2315		2.1934	3.9029	5.7008	6.0244	4.7957	2.4036
O9	2.3236	2.7310	4.1312	4.9524	4.7338	3.5821	1.2315	2.1934		2.4036	4.7957	6.0244	5.7008	3.9029
H10	2.1582	1.0914	2.1832	3.4327	3.9071	3.4280	2.6829	3.9029	2.4036		2.5171	4.3391	5.0008	4.3109
H11	3.4042	2.1624	1.0938	2.1712	3.4271	3.9098	4.6498	5.7008	4.7957	2.5171		2.4999	4.3314	5.0008
H12	3.8752	3.4225	2.1686	1.0943	2.1686	3.4225	5.3635	6.0244	6.0244	4.3391	2.4999		2.4999	4.3391
H13	3.4042	3.9098	3.4271	2.1712	1.0938	2.1624	4.6498	4.7957	5.7008	5.0008	4.3314	2.4999		2.5171
H14	2.1582	3.4280	3.9071	3.4327	2.1832	1.0914	2.6829	2.4036	3.9029	4.3109	5.0008	4.3391	2.5171

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.730	C1	C2	H10	119.489
C1	C6	C5	118.730	C1	C6	H14	119.489
C1	N7	O8	117.063	C1	N7	O9	117.063
C2	C1	C6	121.961	C2	C1	N7	119.019
C2	C3	C4	120.183	C2	C3	H11	119.633
C3	C2	H10	121.781	C3	C4	C5	120.213
C3	C4	H12	119.894	C4	C3	H11	120.185
C4	C5	C6	120.183	C4	C5	H13	120.185
C5	C4	H12	119.894	C5	C6	H14	121.781
C6	C1	N7	119.019	C6	C5	H13	119.633
O8	N7	O9	125.873

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: PBEPBEultrafine/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	0.268
2	C	-0.155
3	C	-0.151
4	C	-0.117
5	C	-0.151
6	C	-0.155
7	N	0.339
8	O	-0.362
9	O	-0.362
10	H	0.187
11	H	0.158
12	H	0.156
13	H	0.158
14	H	0.187

	x	y	z
x	3.969	0.000	0.000
y	0.000	12.955	0.001
z	0.000	0.001	15.767

<r²>	316.415
(<r²>)^1/2	17.788

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)