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	hartrees
Energy at 0K	-436.318884
Energy at 298.15K	-436.325909
HF Energy	-435.881135
Nuclear repulsion energy	411.565470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3110	2.90
2	A₁	3245	3080	12.15
3	A₁	3223	3059	0.60
4	A₁	1657	1572	3.20
5	A₁	1536	1458	6.06
6	A₁	1385	1315	213.53
7	A₁	1216	1154	4.40
8	A₁	1138	1080	15.52
9	A₁	1057	1003	4.03
10	A₁	1025	973	0.38
11	A₁	855	811	31.18
12	A₁	696	660	14.40
13	A₁	402	382	1.92
14	A₂	966	917	0.00
15	A₂	855	812	0.00
16	A₂	416	395	0.00
17	A₂	56	53	0.00
18	B₁	974	925	0.02
19	B₁	943	895	3.47
20	B₁	792	751	21.43
21	B₁	709	673	65.60
22	B₁	654	621	0.81
23	B₁	442	420	0.08
24	B₁	172	164	1.06
25	B₂	3276	3110	0.38
26	B₂	3236	3071	11.94
27	B₂	1681	1596	19.12
28	B₂	1622	1539	145.87
29	B₂	1512	1435	1.01
30	B₂	1399	1328	9.37
31	B₂	1355	1286	0.57
32	B₂	1206	1145	0.11
33	B₂	1117	1060	6.70
34	B₂	627	595	0.02
35	B₂	527	500	0.79
36	B₂	262	249	1.05

Atom	y (Å)	z (Å)
C1	0.000	0.251
C2	1.219	-0.419
C3	1.211	-1.812
C4	0.000	-2.509
C5	-1.211	-1.812
C6	-1.219	-0.419
N7	0.000	1.724
O8	-1.104	2.266
O9	1.104	2.266
H10	2.142	0.145
H11	2.152	-2.351
H12	0.000	-3.594
H13	-2.152	-2.351
H14	-2.142	0.145

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3908	2.3917	2.7594	2.3917	1.3908	1.4734	2.2985	2.2985	2.1450	3.3760	3.8443	3.3760	2.1450
C2	1.3908		1.3928	2.4192	2.8006	2.4378	2.4655	3.5510	2.6881	1.0823	2.1451	3.4005	3.8850	3.4084
C3	2.3917	1.3928		1.3970	2.4216	2.8006	3.7375	4.6896	4.0798	2.1674	1.0844	2.1543	3.4056	3.8825
C4	2.7594	2.4192	1.3970		1.3970	2.4192	4.2328	4.9013	4.9013	3.4107	2.1576	1.0849	2.1576	3.4107
C5	2.3917	2.8006	2.4216	1.3970		1.3928	3.7375	4.0798	4.6896	3.8825	3.4056	2.1543	1.0844	2.1674
C6	1.3908	2.4378	2.8006	2.4192	1.3928		2.4655	2.6881	3.5510	3.4084	3.8850	3.4005	2.1451	1.0823
N7	1.4734	2.4655	3.7375	4.2328	3.7375	2.4655		1.2302	1.2302	2.6614	4.6080	5.3177	4.6080	2.6614
O8	2.2985	3.5510	4.6896	4.9013	4.0798	2.6881	1.2302		2.2084	3.8783	5.6498	5.9633	4.7346	2.3619
O9	2.2985	2.6881	4.0798	4.9013	4.6896	3.5510	1.2302	2.2084		2.3619	4.7346	5.9633	5.6498	3.8783
H10	2.1450	1.0823	2.1674	3.4107	3.8825	3.4084	2.6614	3.8783	2.3619		2.4958	4.3091	4.9669	4.2849
H11	3.3760	2.1451	1.0844	2.1576	3.4056	3.8850	4.6080	5.6498	4.7346	2.4958		2.4850	4.3037	4.9669
H12	3.8443	3.4005	2.1543	1.0849	2.1543	3.4005	5.3177	5.9633	5.9633	4.3091	2.4850		2.4850	4.3091
H13	3.3760	3.8850	3.4056	2.1576	1.0844	2.1451	4.6080	4.7346	5.6498	4.9669	4.3037	2.4850		2.4958
H14	2.1450	3.4084	3.8825	3.4107	2.1674	1.0823	2.6614	2.3619	3.8783	4.2849	4.9669	4.3091	2.4958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.455	C1	C2	H10	119.791
C1	C6	C5	118.455	C1	C6	H14	119.791
C1	N7	O8	116.164	C1	N7	O9	116.164
C2	C1	C6	122.426	C2	C1	N7	118.787
C2	C3	C4	120.254	C2	C3	H11	119.464
C3	C2	H10	121.754	C3	C4	C5	120.156
C3	C4	H12	119.922	C4	C3	H11	120.282
C4	C5	C6	120.254	C4	C5	H13	120.282
C5	C4	H12	119.922	C5	C6	H14	121.754
C6	C1	N7	118.787	C6	C5	H13	119.464
O8	N7	O9	127.671

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B2PLYP/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	0.228
2	C	-0.157
3	C	-0.172
4	C	-0.137
5	C	-0.172
6	C	-0.157
7	N	0.416
8	O	-0.421
9	O	-0.421
10	H	0.224
11	H	0.182
12	H	0.181
13	H	0.182
14	H	0.224

<r²>	314.049
(<r²>)^1/2	17.721

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)