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	hartrees
Energy at 0K	-436.625016
Energy at 298.15K	-436.632170
HF Energy	-436.625016
Nuclear repulsion energy	413.027375

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3115	5.49
2	A₁	3250	3095	8.02
3	A₁	3228	3075	0.80
4	A₁	1673	1593	3.51
5	A₁	1534	1461	5.49
6	A₁	1455	1385	273.23
7	A₁	1215	1157	2.00
8	A₁	1152	1097	31.09
9	A₁	1059	1009	6.27
10	A₁	1025	976	0.23
11	A₁	879	837	33.65
12	A₁	704	670	11.68
13	A₁	407	388	1.60
14	A₂	1016	967	0.00
15	A₂	870	828	0.00
16	A₂	420	400	0.00
17	A₂	55	52	0.00
18	B₁	1028	978	0.08
19	B₁	972	926	4.59
20	B₁	807	769	16.00
21	B₁	721	686	85.65
22	B₁	686	653	11.37
23	B₁	446	425	0.74
24	B₁	171	163	0.81
25	B₂	3271	3115	0.48
26	B₂	3241	3086	9.63
27	B₂	1711	1629	140.08
28	B₂	1660	1581	170.20
29	B₂	1507	1435	0.98
30	B₂	1372	1307	14.77
31	B₂	1350	1285	0.27
32	B₂	1194	1137	0.79
33	B₂	1118	1065	9.05
34	B₂	628	598	0.03
35	B₂	533	508	1.15
36	B₂	267	254	0.87

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.219	-0.427
C3	1.209	-1.817
C4	0.000	-2.510
C5	-1.209	-1.817
C6	-1.219	-0.427
N7	0.000	1.710
O8	-1.080	2.287
O9	1.080	2.287
H10	2.143	0.138
H11	2.149	-2.358
H12	0.000	-3.595
H13	-2.149	-2.358
H14	-2.143	0.138

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3898	2.3871	2.7516	2.3871	1.3898	1.4689	2.3131	2.3131	2.1451	3.3728	3.8365	3.3728	2.1451
C2	1.3898		1.3903	2.4139	2.7978	2.4375	2.4600	3.5561	2.7172	1.0824	2.1439	3.3949	3.8824	3.4084
C3	2.3871	1.3903		1.3938	2.4183	2.7978	3.7286	4.6990	4.1060	2.1659	1.0847	2.1504	3.4016	3.8799
C4	2.7516	2.4139	1.3938		1.3938	2.4139	4.2205	4.9173	4.9173	3.4061	2.1545	1.0849	2.1545	3.4061
C5	2.3871	2.7978	2.4183	1.3938		1.3903	3.7286	4.1060	4.6990	3.8799	3.4016	2.1504	1.0847	2.1659
C6	1.3898	2.4375	2.7978	2.4139	1.3903		2.4600	2.7172	3.5561	3.4084	3.8824	3.3949	2.1439	1.0824
N7	1.4689	2.4600	3.7286	4.2205	3.7286	2.4600		1.2239	1.2239	2.6578	4.6011	5.3054	4.6011	2.6578
O8	2.3131	3.5561	4.6990	4.9173	4.1060	2.7172	1.2239		2.1590	3.8733	5.6570	5.9805	4.7667	2.3980
O9	2.3131	2.7172	4.1060	4.9173	4.6990	3.5561	1.2239	2.1590		2.3980	4.7667	5.9805	5.6570	3.8733
H10	2.1451	1.0824	2.1659	3.4061	3.8799	3.4084	2.6578	3.8733	2.3980		2.4956	4.3039	4.9646	4.2851
H11	3.3728	2.1439	1.0847	2.1545	3.4016	3.8824	4.6011	5.6570	4.7667	2.4956		2.4798	4.2983	4.9646
H12	3.8365	3.3949	2.1504	1.0849	2.1504	3.3949	5.3054	5.9805	5.9805	4.3039	2.4798		2.4798	4.3039
H13	3.3728	3.8824	3.4016	2.1545	1.0847	2.1439	4.6011	4.7667	5.6570	4.9646	4.2983	2.4798		2.4956
H14	2.1451	3.4084	3.8799	3.4061	2.1659	1.0824	2.6578	2.3980	3.8733	4.2851	4.9646	4.3039	2.4956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.328	C1	C2	H10	119.862
C1	C6	C5	118.328	C1	C6	H14	119.862
C1	N7	O8	118.116	C1	N7	O9	118.116
C2	C1	C6	122.550	C2	C1	N7	118.725
C2	C3	C4	120.230	C2	C3	H11	119.533
C3	C2	H10	121.810	C3	C4	C5	120.335
C3	C4	H12	119.833	C4	C3	H11	120.238
C4	C5	C6	120.230	C4	C5	H13	120.238
C5	C4	H12	119.833	C5	C6	H14	121.810
C6	C1	N7	118.725	C6	C5	H13	119.533
O8	N7	O9	123.768

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

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

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	-0.501
2	C	0.202
3	C	-0.253
4	C	-0.009
5	C	-0.253
6	C	0.202
7	N	-0.134
8	O	-0.079
9	O	-0.079
10	H	0.197
11	H	0.171
12	H	0.168
13	H	0.171
14	H	0.197

<r²>	313.010
(<r²>)^1/2	17.692

All results from a given calculation for C6H5NO2 (Nitrobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)