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	hartrees
Energy at 0K	-435.469736
Energy at 298.15K	-435.476699
HF Energy	-434.171093
Nuclear repulsion energy	412.822750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3092	2.99
2	A₁	3263	3063	9.52
3	A₁	3241	3042	0.59
4	A₁	1701	1596	1.76
5	A₁	1567	1471	0.53
6	A₁	1513	1420	205.75
7	A₁	1238	1162	1.47
8	A₁	1182	1110	14.08
9	A₁	1075	1009	4.71
10	A₁	1038	974	0.28
11	A₁	891	836	35.05
12	A₁	712	668	16.89
13	A₁	414	388	2.97
14	A₂	936	879	0.00
15	A₂	851	798	0.00
16	A₂	405	380	0.00
17	A₂	39	37	0.00
18	B₁	928	871	1.02
19	B₁	910	854	2.18
20	B₁	784	736	21.10
21	B₁	717	673	85.88
22	B₁	544	511	0.00
23	B₁	429	403	0.14
24	B₁	174	164	1.13
25	B₂	3294	3091	0.93
26	B₂	3254	3054	10.23
27	B₂	1804	1693	228.17
28	B₂	1703	1599	37.55
29	B₂	1537	1443	3.95
30	B₂	1374	1289	0.09
31	B₂	1344	1261	11.82
32	B₂	1214	1140	1.24
33	B₂	1136	1066	6.16
34	B₂	635	596	0.03
35	B₂	540	507	1.35
36	B₂	271	255	1.24

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.222	-0.423
C3	1.210	-1.816
C4	0.000	-2.512
C5	-1.210	-1.816
C6	-1.222	-0.423
N7	0.000	1.713
O8	-1.083	2.282
O9	1.083	2.282
H10	2.146	0.141
H11	2.151	-2.358
H12	0.000	-3.598
H13	-2.151	-2.358
H14	-2.146	0.141

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3914	2.3885	2.7551	2.3885	1.3914	1.4696	2.3085	2.3085	2.1489	3.3752	3.8411	3.3752	2.1489
C2	1.3914		1.3931	2.4200	2.8027	2.4434	2.4603	3.5533	2.7085	1.0830	2.1465	3.4021	3.8884	3.4150
C3	2.3885	1.3931		1.3961	2.4206	2.8027	3.7305	4.6959	4.1000	2.1692	1.0857	2.1542	3.4048	3.8855
C4	2.7551	2.4200	1.3961		1.3961	2.4200	4.2246	4.9147	4.9147	3.4124	2.1567	1.0861	2.1567	3.4124
C5	2.3885	2.8027	2.4206	1.3961		1.3931	3.7305	4.1000	4.6959	3.8855	3.4048	2.1542	1.0857	2.1692
C6	1.3914	2.4434	2.8027	2.4200	1.3931		2.4603	2.7085	3.5533	3.4150	3.8884	3.4021	2.1465	1.0830
N7	1.4696	2.4603	3.7305	4.2246	3.7305	2.4603		1.2231	1.2231	2.6605	4.6039	5.3107	4.6039	2.6605
O8	2.3085	3.5533	4.6959	4.9147	4.1000	2.7085	1.2231		2.1651	3.8744	5.6555	5.9789	4.7613	2.3910
O9	2.3085	2.7085	4.1000	4.9147	4.6959	3.5533	1.2231	2.1651		2.3910	4.7613	5.9789	5.6555	3.8744
H10	2.1489	1.0830	2.1692	3.4124	3.8855	3.4150	2.6605	3.8744	2.3910		2.4985	4.3112	4.9711	4.2929
H11	3.3752	2.1465	1.0857	2.1567	3.4048	3.8884	4.6039	5.6555	4.7613	2.4985		2.4831	4.3023	4.9711
H12	3.8411	3.4021	2.1542	1.0861	2.1542	3.4021	5.3107	5.9789	5.9789	4.3112	2.4831		2.4831	4.3112
H13	3.3752	3.8884	3.4048	2.1567	1.0857	2.1465	4.6039	4.7613	5.6555	4.9711	4.3023	2.4831		2.4985
H14	2.1489	3.4150	3.8855	3.4124	2.1692	1.0830	2.6605	2.3910	3.8744	4.2929	4.9711	4.3112	2.4985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.129	C1	C2	H10	120.037
C1	C6	C5	118.129	C1	C6	H14	120.037
C1	N7	O8	117.742	C1	N7	O9	117.742
C2	C1	C6	122.805	C2	C1	N7	118.597
C2	C3	C4	120.369	C2	C3	H11	119.463
C3	C2	H10	121.835	C3	C4	C5	120.200
C3	C4	H12	119.900	C4	C3	H11	120.168
C4	C5	C6	120.369	C4	C5	H13	120.168
C5	C4	H12	119.900	C5	C6	H14	121.835
C6	C1	N7	118.597	C6	C5	H13	119.463
O8	N7	O9	124.515

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: MP3/6-31G*

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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All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)