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	hartrees
Energy at 0K	-436.302849
Energy at 298.15K	-436.309982
Nuclear repulsion energy	413.625669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3112	3.76
2	A₁	3245	3086	10.36
3	A₁	3223	3065	0.67
4	A₁	1673	1591	4.13
5	A₁	1534	1459	7.82
6	A₁	1454	1383	290.10
7	A₁	1210	1150	0.37
8	A₁	1150	1094	34.34
9	A₁	1059	1007	5.25
10	A₁	1025	975	0.13
11	A₁	881	838	35.62
12	A₁	703	668	11.80
13	A₁	405	385	1.53
14	A₂	994	946	0.00
15	A₂	864	822	0.00
16	A₂	420	400	0.00
17	A₂	63	60	0.00
18	B₁	1019	969	0.27
19	B₁	969	921	3.68
20	B₁	819	779	7.66
21	B₁	728	692	78.53
22	B₁	695	661	7.86
23	B₁	450	428	0.13
24	B₁	173	165	1.04
25	B₂	3272	3112	0.43
26	B₂	3236	3078	10.68
27	B₂	1729	1644	160.93
28	B₂	1673	1591	70.07
29	B₂	1513	1439	2.58
30	B₂	1406	1337	10.78
31	B₂	1342	1276	0.63
32	B₂	1196	1137	0.25
33	B₂	1113	1058	8.93
34	B₂	624	594	0.03
35	B₂	537	511	1.01
36	B₂	261	248	1.18

Atom	y (Å)	z (Å)
C1	0.000	0.252
C2	1.215	-0.415
C3	1.208	-1.803
C4	0.000	-2.497
C5	-1.208	-1.803
C6	-1.215	-0.415
N7	0.000	1.716
O8	-1.094	2.253
O9	1.094	2.253
H10	2.138	0.153
H11	2.150	-2.343
H12	0.000	-3.583
H13	-2.150	-2.343
H14	-2.138	0.153

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3864	2.3843	2.7496	2.3843	1.3864	1.4638	2.2799	2.2799	2.1408	3.3698	3.8354	3.3698	2.1408
C2	1.3864		1.3886	2.4114	2.7933	2.4308	2.4530	3.5281	2.6700	1.0834	2.1425	3.3936	3.8785	3.4015
C3	2.3843	1.3886		1.3935	2.4165	2.7933	3.7209	4.6637	4.0574	2.1658	1.0853	2.1513	3.4013	3.8763
C4	2.7496	2.4114	1.3935		1.3935	2.4114	4.2134	4.8743	4.8743	3.4052	2.1555	1.0858	2.1555	3.4052
C5	2.3843	2.7933	2.4165	1.3935		1.3886	3.7209	4.0574	4.6637	3.8763	3.4013	2.1513	1.0853	2.1658
C6	1.3864	2.4308	2.7933	2.4114	1.3886		2.4530	2.6700	3.5281	3.4015	3.8785	3.3936	2.1425	1.0834
N7	1.4638	2.4530	3.7209	4.2134	3.7209	2.4530		1.2185	1.2185	2.6490	4.5929	5.2992	4.5929	2.6490
O8	2.2799	3.5281	4.6637	4.8743	4.0574	2.6700	1.2185		2.1879	3.8547	5.6248	5.9374	4.7149	2.3454
O9	2.2799	2.6700	4.0574	4.8743	4.6637	3.5281	1.2185	2.1879		2.3454	4.7149	5.9374	5.6248	3.8547
H10	2.1408	1.0834	2.1658	3.4052	3.8763	3.4015	2.6490	3.8547	2.3454		2.4952	4.3045	4.9615	4.2770
H11	3.3698	2.1425	1.0853	2.1555	3.4013	3.8785	4.5929	5.6248	4.7149	2.4952		2.4822	4.2999	4.9615
H12	3.8354	3.3936	2.1513	1.0858	2.1513	3.3936	5.2992	5.9374	5.9374	4.3045	2.4822		2.4822	4.3045
H13	3.3698	3.8785	3.4013	2.1555	1.0853	2.1425	4.5929	4.7149	5.6248	4.9615	4.2999	2.4822		2.4952
H14	2.1408	3.4015	3.8763	3.4052	2.1658	1.0834	2.6490	2.3454	3.8547	4.2770	4.9615	4.3045	2.4952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.457	C1	C2	H10	119.674
C1	C6	C5	118.457	C1	C6	H14	119.674
C1	N7	O8	116.126	C1	N7	O9	116.126
C2	C1	C6	122.493	C2	C1	N7	118.753
C2	C3	C4	120.175	C2	C3	H11	119.506
C3	C2	H10	121.869	C3	C4	C5	120.242
C3	C4	H12	119.879	C4	C3	H11	120.319
C4	C5	C6	120.175	C4	C5	H13	120.319
C5	C4	H12	119.879	C5	C6	H14	121.869
C6	C1	N7	118.753	C6	C5	H13	119.506
O8	N7	O9	127.748

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HSEh1PBE/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	0.242
2	C	-0.170
3	C	-0.180
4	C	-0.144
5	C	-0.180
6	C	-0.170
7	N	0.393
8	O	-0.395
9	O	-0.395
10	H	0.221
11	H	0.187
12	H	0.185
13	H	0.187
14	H	0.221

<r²>	311.045
(<r²>)^1/2	17.636

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)