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	hartrees
Energy at 0K	-436.750585
Energy at 298.15K	-436.757673
Nuclear repulsion energy	411.781367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3124	2.86
2	A₁	3218	3090	14.33
3	A₁	3196	3069	0.81
4	A₁	1648	1583	4.07
5	A₁	1528	1467	7.97
6	A₁	1400	1344	280.05
7	A₁	1206	1158	2.85
8	A₁	1131	1086	31.56
9	A₁	1050	1009	3.82
10	A₁	1021	981	0.28
11	A₁	863	829	33.52
12	A₁	696	669	11.53
13	A₁	399	383	1.41
14	A₂	987	948	0.00
15	A₂	860	826	0.00
16	A₂	421	404	0.00
17	A₂	62	60	0.00
18	B₁	1013	972	0.27
19	B₁	964	926	3.18
20	B₁	810	778	9.89
21	B₁	719	690	67.27
22	B₁	692	664	3.92
23	B₁	451	433	0.03
24	B₁	173	166	1.24
25	B₂	3253	3124	0.15
26	B₂	3209	3082	13.40
27	B₂	1678	1611	58.66
28	B₂	1626	1562	153.89
29	B₂	1504	1445	0.63
30	B₂	1375	1320	10.75
31	B₂	1346	1293	0.69
32	B₂	1195	1147	0.22
33	B₂	1109	1065	7.30
34	B₂	626	601	0.03
35	B₂	528	507	1.08
36	B₂	260	249	1.13

Atom	y (Å)	z (Å)
C1	0.000	0.244
C2	1.221	-0.427
C3	1.212	-1.821
C4	0.000	-2.516
C5	-1.212	-1.821
C6	-1.221	-0.427
N7	0.000	1.718
O8	-1.090	2.290
O9	1.090	2.290
H10	2.143	0.141
H11	2.153	-2.363
H12	0.000	-3.603
H13	-2.153	-2.363
H14	-2.143	0.141

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3936	2.3949	2.7608	2.3949	1.3936	1.4733	2.3173	2.3173	2.1455	3.3818	3.8472	3.3818	2.1455
C2	1.3936		1.3934	2.4194	2.8040	2.4418	2.4684	3.5667	2.7203	1.0830	2.1485	3.4018	3.8899	3.4115
C3	2.3949	1.3934		1.3976	2.4247	2.8040	3.7406	4.7112	4.1124	2.1710	1.0859	2.1551	3.4089	3.8865
C4	2.7608	2.4194	1.3976		1.3976	2.4194	4.2341	4.9279	4.9279	3.4133	2.1585	1.0864	2.1585	3.4133
C5	2.3949	2.8040	2.4247	1.3976		1.3934	3.7406	4.1124	4.7112	3.8865	3.4089	2.1551	1.0859	2.1710
C6	1.3936	2.4418	2.8040	2.4194	1.3934		2.4684	2.7203	3.5667	3.4115	3.8899	3.4018	2.1485	1.0830
N7	1.4733	2.4684	3.7406	4.2341	3.7406	2.4684		1.2306	1.2306	2.6608	4.6143	5.3205	4.6143	2.6608
O8	2.3173	3.5667	4.7112	4.9279	4.1124	2.7203	1.2306		2.1794	3.8818	5.6715	5.9922	4.7729	2.3933
O9	2.3173	2.7203	4.1124	4.9279	4.7112	3.5667	1.2306	2.1794		2.3933	4.7729	5.9922	5.6715	3.8818
H10	2.1455	1.0830	2.1710	3.4133	3.8865	3.4115	2.6608	3.8818	2.3933		2.5038	4.3132	4.9724	4.2859
H11	3.3818	2.1485	1.0859	2.1585	3.4089	3.8899	4.6143	5.6715	4.7729	2.5038		2.4844	4.3062	4.9724
H12	3.8472	3.4018	2.1551	1.0864	2.1551	3.4018	5.3205	5.9922	5.9922	4.3132	2.4844		2.4844	4.3132
H13	3.3818	3.8899	3.4089	2.1585	1.0859	2.1485	4.6143	4.7729	5.6715	4.9724	4.3062	2.4844		2.5038
H14	2.1455	3.4115	3.8865	3.4133	2.1710	1.0830	2.6608	2.3933	3.8818	4.2859	4.9724	4.3132	2.5038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.476	C1	C2	H10	119.536
C1	C6	C5	118.476	C1	C6	H14	119.536
C1	N7	O8	117.688	C1	N7	O9	117.688
C2	C1	C6	122.344	C2	C1	N7	118.828
C2	C3	C4	120.190	C2	C3	H11	119.613
C3	C2	H10	121.988	C3	C4	C5	120.325
C3	C4	H12	119.838	C4	C3	H11	120.197
C4	C5	C6	120.190	C4	C5	H13	120.197
C5	C4	H12	119.838	C5	C6	H14	121.988
C6	C1	N7	118.828	C6	C5	H13	119.613
O8	N7	O9	124.623

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B3LYP/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	0.271
2	C	-0.147
3	C	-0.140
4	C	-0.109
5	C	-0.140
6	C	-0.147
7	N	0.381
8	O	-0.393
9	O	-0.393
10	H	0.184
11	H	0.151
12	H	0.149
13	H	0.151
14	H	0.184

<r²>	313.794
(<r²>)^1/2	17.714

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)