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	hartrees
Energy at 0K	-436.602818
Energy at 298.15K	-436.609996
HF Energy	-436.602818
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3114	3.77
2	A₁	3254	3087	11.49
3	A₁	3232	3066	0.81
4	A₁	1683	1597	3.49
5	A₁	1549	1469	6.28
6	A₁	1467	1391	263.82
7	A₁	1227	1164	2.73
8	A₁	1162	1103	27.73
9	A₁	1067	1012	3.74
10	A₁	1029	976	0.22
11	A₁	883	838	35.76
12	A₁	707	670	12.99
13	A₁	411	390	1.72
14	A₂	1010	958	0.00
15	A₂	875	830	0.00
16	A₂	423	401	0.00
17	A₂	59	56	0.00
18	B₁	1030	977	0.32
19	B₁	978	928	4.39
20	B₁	819	776	9.04
21	B₁	727	689	80.17
22	B₁	699	663	7.67
23	B₁	453	429	0.08
24	B₁	174	165	1.06
25	B₂	3282	3113	0.43
26	B₂	3245	3078	11.60
27	B₂	1732	1643	152.20
28	B₂	1679	1592	89.67
29	B₂	1520	1441	2.50
30	B₂	1376	1305	12.17
31	B₂	1363	1293	0.48
32	B₂	1204	1142	0.40
33	B₂	1130	1071	7.56
34	B₂	630	597	0.02
35	B₂	537	509	1.05
36	B₂	274	260	1.03

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.218	-0.425
C3	1.208	-1.814
C4	0.000	-2.507
C5	-1.208	-1.814
C6	-1.218	-0.425
N7	0.000	1.709
O8	-1.080	2.283
O9	1.080	2.283
H10	2.141	0.140
H11	2.149	-2.356
H12	0.000	-3.592
H13	-2.149	-2.356
H14	-2.141	0.140

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3885	2.3850	2.7490	2.3850	1.3885	1.4668	2.3092	2.3092	2.1430	3.3712	3.8343	3.3712	2.1430
C2	1.3885		1.3891	2.4117	2.7955	2.4353	2.4570	3.5515	2.7119	1.0823	2.1433	3.3931	3.8806	3.4055
C3	2.3850	1.3891		1.3928	2.4167	2.7955	3.7245	4.6930	4.0995	2.1654	1.0851	2.1497	3.4004	3.8775
C4	2.7490	2.4117	1.3928		1.3928	2.4117	4.2158	4.9104	4.9104	3.4044	2.1540	1.0853	2.1540	3.4044
C5	2.3850	2.7955	2.4167	1.3928		1.3891	3.7245	4.0995	4.6930	3.8775	3.4004	2.1497	1.0851	2.1654
C6	1.3885	2.4353	2.7955	2.4117	1.3891		2.4570	2.7119	3.5515	3.4055	3.8806	3.3931	2.1433	1.0823
N7	1.4668	2.4570	3.7245	4.2158	3.7245	2.4570		1.2230	1.2230	2.6538	4.5975	5.3010	4.5975	2.6538
O8	2.3092	3.5515	4.6930	4.9104	4.0995	2.7119	1.2230		2.1594	3.8682	5.6517	5.9738	4.7605	2.3912
O9	2.3092	2.7119	4.0995	4.9104	4.6930	3.5515	1.2230	2.1594		2.3912	4.7605	5.9738	5.6517	3.8682
H10	2.1430	1.0823	2.1654	3.4044	3.8775	3.4055	2.6538	3.8682	2.3912		2.4960	4.3027	4.9626	4.2811
H11	3.3712	2.1433	1.0851	2.1540	3.4004	3.8806	4.5975	5.6517	4.7605	2.4960		2.4791	4.2974	4.9626
H12	3.8343	3.3931	2.1497	1.0853	2.1497	3.3931	5.3010	5.9738	5.9738	4.3027	2.4791		2.4791	4.3027
H13	3.3712	3.8806	3.4004	2.1540	1.0851	2.1433	4.5975	4.7605	5.6517	4.9626	4.2974	2.4791		2.4960
H14	2.1430	3.4055	3.8775	3.4044	2.1654	1.0823	2.6538	2.3912	3.8682	4.2811	4.9626	4.3027	2.4960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.336	C1	C2	H10	119.785
C1	C6	C5	118.336	C1	C6	H14	119.785
C1	N7	O8	118.013	C1	N7	O9	118.013
C2	C1	C6	122.559	C2	C1	N7	118.721
C2	C3	C4	120.209	C2	C3	H11	119.548
C3	C2	H10	121.879	C3	C4	C5	120.352
C3	C4	H12	119.824	C4	C3	H11	120.243
C4	C5	C6	120.209	C4	C5	H13	120.243
C5	C4	H12	119.824	C5	C6	H14	121.879
C6	C1	N7	118.721	C6	C5	H13	119.548
O8	N7	O9	123.974

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: wB97X-D/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.241
2	C	-0.176
3	C	-0.179
4	C	-0.146
5	C	-0.179
6	C	-0.176
7	N	0.407
8	O	-0.400
9	O	-0.400
10	H	0.223
11	H	0.188
12	H	0.186
13	H	0.188
14	H	0.223

<r²>	311.649
(<r²>)^1/2	17.654

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)