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	hartrees
Energy at 0K	-436.434990
Energy at 298.15K	-436.441878
HF Energy	-436.434990
Nuclear repulsion energy	410.954978

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3115	5.79
2	A₁	3131	3093	7.44
3	A₁	3110	3072	0.57
4	A₁	1586	1567	3.02
5	A₁	1463	1446	10.91
6	A₁	1315	1299	271.51
7	A₁	1159	1145	1.09
8	A₁	1084	1071	39.93
9	A₁	1018	1006	7.03
10	A₁	994	982	0.21
11	A₁	840	830	34.92
12	A₁	673	665	6.36
13	A₁	382	377	0.55
14	A₂	960	949	0.00
15	A₂	828	818	0.00
16	A₂	402	397	0.00
17	A₂	52	51	0.00
18	B₁	979	967	0.20
19	B₁	932	920	3.42
20	B₁	789	780	10.37
21	B₁	697	688	67.10
22	B₁	676	668	12.55
23	B₁	432	426	0.60
24	B₁	161	159	0.72
25	B₂	3153	3115	0.12
26	B₂	3122	3085	8.96
27	B₂	1607	1588	11.26
28	B₂	1531	1513	213.19
29	B₂	1446	1429	0.00
30	B₂	1362	1345	10.71
31	B₂	1289	1273	0.29
32	B₂	1149	1135	0.17
33	B₂	1067	1054	10.17
34	B₂	604	597	0.03
35	B₂	510	504	0.95
36	B₂	246	243	0.76

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.221	-0.432
C3	1.212	-1.826
C4	0.000	-2.523
C5	-1.212	-1.826
C6	-1.221	-0.432
N7	0.000	1.723
O8	-1.092	2.299
O9	1.092	2.299
H10	2.147	0.139
H11	2.157	-2.371
H12	0.000	-3.613
H13	-2.157	-2.371
H14	-2.147	0.139

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3949	2.3980	2.7655	2.3980	1.3949	1.4802	2.3286	2.3286	2.1497	3.3887	3.8560	3.3887	2.1497
C2	1.3949		1.3947	2.4216	2.8047	2.4421	2.4764	3.5789	2.7341	1.0878	2.1533	3.4079	3.8951	3.4162
C3	2.3980	1.3947		1.3981	2.4246	2.8047	3.7505	4.7256	4.1274	2.1762	1.0904	2.1594	3.4130	3.8921
C4	2.7655	2.4216	1.3981		1.3981	2.4216	4.2457	4.9443	4.9443	3.4198	2.1623	1.0904	2.1623	3.4198
C5	2.3980	2.8047	2.4246	1.3981		1.3947	3.7505	4.1274	4.7256	3.8921	3.4130	2.1594	1.0904	2.1762
C6	1.3949	2.4421	2.8047	2.4216	1.3947		2.4764	2.7341	3.5789	3.4162	3.8951	3.4079	2.1533	1.0878
N7	1.4802	2.4764	3.7505	4.2457	3.7505	2.4764		1.2348	1.2348	2.6683	4.6273	5.3361	4.6273	2.6683
O8	2.3286	3.5789	4.7256	4.9443	4.1274	2.7341	1.2348		2.1839	3.8936	5.6892	6.0126	4.7902	2.4045
O9	2.3286	2.7341	4.1274	4.9443	4.7256	3.5789	1.2348	2.1839		2.4045	4.7902	6.0126	5.6892	3.8936
H10	2.1497	1.0878	2.1762	3.4198	3.8921	3.4162	2.6683	3.8936	2.4045		2.5098	4.3230	4.9824	4.2945
H11	3.3887	2.1533	1.0904	2.1623	3.4130	3.8951	4.6273	5.6892	4.7902	2.5098		2.4891	4.3139	4.9824
H12	3.8560	3.4079	2.1594	1.0904	2.1594	3.4079	5.3361	6.0126	6.0126	4.3230	2.4891		2.4891	4.3230
H13	3.3887	3.8951	3.4130	2.1623	1.0904	2.1533	4.6273	4.7902	5.6892	4.9824	4.3139	2.4891		2.5098
H14	2.1497	3.4162	3.8921	3.4198	2.1762	1.0878	2.6683	2.4045	3.8936	4.2945	4.9824	4.3230	2.5098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.551	C1	C2	H10	119.460
C1	C6	C5	118.551	C1	C6	H14	119.460
C1	N7	O8	117.833	C1	N7	O9	117.833
C2	C1	C6	122.180	C2	C1	N7	118.910
C2	C3	C4	120.239	C2	C3	H11	119.606
C3	C2	H10	121.989	C3	C4	C5	120.242
C3	C4	H12	119.879	C4	C3	H11	120.155
C4	C5	C6	120.239	C4	C5	H13	120.155
C5	C4	H12	119.879	C5	C6	H14	121.989
C6	C1	N7	118.910	C6	C5	H13	119.606
O8	N7	O9	124.334

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: PBEPBE/Def2TZVPP

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	0.037
2	C	-0.128
3	C	-0.089
4	C	-0.101
5	C	-0.089
6	C	-0.128
7	N	0.380
8	O	-0.265
9	O	-0.265
10	H	0.137
11	H	0.125
12	H	0.124
13	H	0.125
14	H	0.137

<r²>	315.683
(<r²>)^1/2	17.767

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)