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	hartrees
Energy at 0K	-436.330325
Energy at 298.15K
HF Energy	-435.881216
Nuclear repulsion energy	411.689521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3108	2.92
2	A₁	3245	3078	12.07
3	A₁	3223	3058	0.61
4	A₁	1658	1573	3.25
5	A₁	1537	1458	6.01
6	A₁	1386	1315	213.86
7	A₁	1216	1154	4.33
8	A₁	1138	1080	15.61
9	A₁	1057	1002	4.13
10	A₁	1026	973	0.39
11	A₁	855	812	31.08
12	A₁	696	660	14.40
13	A₁	402	382	1.93
14	A₂	969	919	0.00
15	A₂	857	813	0.00
16	A₂	417	395	0.00
17	A₂	57	54	0.00
18	B₁	977	927	0.03
19	B₁	946	897	3.56
20	B₁	794	753	20.55
21	B₁	711	674	66.32
22	B₁	658	625	0.85
23	B₁	444	421	0.08
24	B₁	173	164	1.06
25	B₂	3276	3108	0.38
26	B₂	3236	3070	11.87
27	B₂	1682	1596	19.35
28	B₂	1623	1539	145.79
29	B₂	1512	1435	1.03
30	B₂	1399	1328	9.35
31	B₂	1355	1285	0.56
32	B₂	1206	1144	0.11
33	B₂	1117	1060	6.75
34	B₂	628	595	0.02
35	B₂	527	500	0.79
36	B₂	262	249	1.05

Atom	y (Å)	z (Å)
C1	0.000	0.247
C2	1.220	-0.427
C3	1.211	-1.821
C4	0.000	-2.518
C5	-1.211	-1.821
C6	-1.220	-0.427
N7	0.000	1.726
O8	-1.092	2.286
O9	1.092	2.286
H10	2.144	0.137
H11	2.151	-2.362
H12	0.000	-3.603
H13	-2.151	-2.362
H14	-2.144	0.137

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3932	2.3967	2.7646	2.3967	1.3932	1.4788	2.3134	2.3134	2.1463	3.3819	3.8500	3.3819	2.1463
C2	1.3932		1.3946	2.4208	2.8026	2.4391	2.4738	3.5643	2.7158	1.0822	2.1484	3.4026	3.8873	3.4100
C3	2.3967	1.3946		1.3974	2.4228	2.8026	3.7480	4.7093	4.1091	2.1686	1.0847	2.1548	3.4062	3.8845
C4	2.7646	2.4208	1.3974		1.3974	2.4208	4.2434	4.9266	4.9266	3.4120	2.1571	1.0854	2.1571	3.4120
C5	2.3967	2.8026	2.4228	1.3974		1.3946	3.7480	4.1091	4.7093	3.8845	3.4062	2.1548	1.0847	2.1686
C6	1.3932	2.4391	2.8026	2.4208	1.3946		2.4738	2.7158	3.5643	3.4100	3.8873	3.4026	2.1484	1.0822
N7	1.4788	2.4738	3.7480	4.2434	3.7480	2.4738		1.2278	1.2278	2.6681	4.6196	5.3288	4.6196	2.6681
O8	2.3134	3.5643	4.7093	4.9266	4.1091	2.7158	1.2278		2.1846	3.8846	5.6685	5.9898	4.7677	2.3926
O9	2.3134	2.7158	4.1091	4.9266	4.7093	3.5643	1.2278	2.1846		2.3926	4.7677	5.9898	5.6685	3.8846
H10	2.1463	1.0822	2.1686	3.4120	3.8845	3.4100	2.6681	3.8846	2.3926		2.4993	4.3107	4.9692	4.2870
H11	3.3819	2.1484	1.0847	2.1571	3.4062	3.8873	4.6196	5.6685	4.7677	2.4993		2.4836	4.3030	4.9692
H12	3.8500	3.4026	2.1548	1.0854	2.1548	3.4026	5.3288	5.9898	5.9898	4.3107	2.4836		2.4836	4.3107
H13	3.3819	3.8873	3.4062	2.1571	1.0847	2.1484	4.6196	4.7677	5.6685	4.9692	4.3030	2.4836		2.4993
H14	2.1463	3.4100	3.8845	3.4120	2.1686	1.0822	2.6681	2.3926	3.8846	4.2870	4.9692	4.3107	2.4993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.574	C1	C2	H10	119.712
C1	C6	C5	118.574	C1	C6	H14	119.712
C1	N7	O8	117.168	C1	N7	O9	117.168
C2	C1	C6	122.182	C2	C1	N7	118.909
C2	C3	C4	120.235	C2	C3	H11	119.594
C3	C2	H10	121.713	C3	C4	C5	120.200
C3	C4	H12	119.900	C4	C3	H11	120.171
C4	C5	C6	120.235	C4	C5	H13	120.171
C5	C4	H12	119.900	C5	C6	H14	121.713
C6	C1	N7	118.909	C6	C5	H13	119.594
O8	N7	O9	125.664

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)