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	hartrees
Energy at 0K	-436.906031
Energy at 298.15K	-436.913154
Nuclear repulsion energy	413.335761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3117	5.18
2	A₁	3194	3088	7.67
3	A₁	3172	3067	0.42
4	A₁	1626	1573	2.86
5	A₁	1512	1462	10.63
6	A₁	1377	1331	275.28
7	A₁	1197	1157	3.43
8	A₁	1115	1078	36.37
9	A₁	1041	1007	4.91
10	A₁	1010	977	0.27
11	A₁	869	840	34.22
12	A₁	695	672	7.87
13	A₁	395	382	0.94
14	A₂	1011	977	0.00
15	A₂	861	833	0.00
16	A₂	419	405	0.00
17	A₂	55	53	0.00
18	B₁	1027	993	0.04
19	B₁	970	938	2.99
20	B₁	819	792	8.98
21	B₁	725	701	78.63
22	B₁	682	660	6.39
23	B₁	448	433	0.71
24	B₁	171	165	0.89
25	B₂	3223	3117	0.67
26	B₂	3184	3079	8.69
27	B₂	1650	1596	32.40
28	B₂	1585	1533	247.18
29	B₂	1489	1440	0.08
30	B₂	1350	1306	12.63
31	B₂	1338	1294	0.65
32	B₂	1186	1147	0.63
33	B₂	1100	1064	7.97
34	B₂	626	605	0.04
35	B₂	526	509	1.26
36	B₂	257	248	0.82

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.216	-0.428
C3	1.207	-1.816
C4	0.000	-2.509
C5	-1.207	-1.816
C6	-1.216	-0.428
N7	0.000	1.718
O8	-1.082	2.285
O9	1.082	2.285
H10	2.135	0.136
H11	2.143	-2.356
H12	0.000	-3.591
H13	-2.143	-2.356
H14	-2.135	0.136

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3876	2.3847	2.7502	2.3847	1.3876	1.4771	2.3125	2.3125	2.1378	3.3673	3.8318	3.3673	2.1378
C2	1.3876		1.3879	2.4101	2.7916	2.4312	2.4666	3.5550	2.7164	1.0787	2.1396	3.3883	3.8729	3.3979
C3	2.3847	1.3879		1.3915	2.4131	2.7916	3.7344	4.6961	4.1029	2.1615	1.0813	2.1461	3.3931	3.8700
C4	2.7502	2.4101	1.3915		1.3915	2.4101	4.2273	4.9147	4.9147	3.3993	2.1487	1.0817	2.1487	3.3993
C5	2.3847	2.7916	2.4131	1.3915		1.3879	3.7344	4.1029	4.6961	3.8700	3.3931	2.1461	1.0813	2.1615
C6	1.3876	2.4312	2.7916	2.4101	1.3879		2.4666	2.7164	3.5550	3.3979	3.8729	3.3883	2.1396	1.0787
N7	1.4771	2.4666	3.7344	4.2273	3.7344	2.4666		1.2211	1.2211	2.6576	4.6036	5.3089	4.6036	2.6576
O8	2.3125	3.5550	4.6961	4.9147	4.1029	2.7164	1.2211		2.1631	3.8687	5.6515	5.9746	4.7611	2.3936
O9	2.3125	2.7164	4.1029	4.9147	4.6961	3.5550	1.2211	2.1631		2.3936	4.7611	5.9746	5.6515	3.8687
H10	2.1378	1.0787	2.1615	3.3993	3.8700	3.3979	2.6576	3.8687	2.3936		2.4920	4.2950	4.9513	4.2704
H11	3.3673	2.1396	1.0813	2.1487	3.3931	3.8729	4.6036	5.6515	4.7611	2.4920		2.4735	4.2866	4.9513
H12	3.8318	3.3883	2.1461	1.0817	2.1461	3.3883	5.3089	5.9746	5.9746	4.2950	2.4735		2.4735	4.2950
H13	3.3673	3.8729	3.3931	2.1487	1.0813	2.1396	4.6036	4.7611	5.6515	4.9513	4.2866	2.4735		2.4920
H14	2.1378	3.3979	3.8700	3.3993	2.1615	1.0787	2.6576	2.3936	3.8687	4.2704	4.9513	4.2950	2.4920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.457	C1	C2	H10	119.651
C1	C6	C5	118.457	C1	C6	H14	119.651
C1	N7	O8	117.662	C1	N7	O9	117.662
C2	C1	C6	122.339	C2	C1	N7	118.830
C2	C3	C4	120.251	C2	C3	H11	119.597
C3	C2	H10	121.892	C3	C4	C5	120.245
C3	C4	H12	119.878	C4	C3	H11	120.152
C4	C5	C6	120.251	C4	C5	H13	120.152
C5	C4	H12	119.878	C5	C6	H14	121.892
C6	C1	N7	118.830	C6	C5	H13	119.597
O8	N7	O9	124.677

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	1.091
2	C	-0.451
3	C	0.113
4	C	-0.317
5	C	0.113
6	C	-0.451
7	N	-0.069
8	O	-0.405
9	O	-0.405
10	H	0.180
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.180

<r²>	313.015
(<r²>)^1/2	17.692

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)