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	hartrees
Energy at 0K	-434.116331
Energy at 298.15K	-434.123685
HF Energy	-434.116331
Nuclear repulsion energy	410.105274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3303	3129	4.56
2	A₁	3235	3064	1.38
3	A₁	3202	3033	0.56
4	A₁	1661	1574	3.58
5	A₁	1547	1465	11.88
6	A₁	1282	1214	171.27
7	A₁	1237	1171	39.23
8	A₁	1141	1081	0.07
9	A₁	1071	1014	7.26
10	A₁	1045	990	0.01
11	A₁	820	777	12.36
12	A₁	694	657	18.76
13	A₁	420	398	4.08
14	A₂	1089	1031	0.00
15	A₂	926	877	0.00
16	A₂	450	426	0.00
17	A₂	88	83	0.00
18	B₁	1107	1049	4.20
19	B₁	1050	995	7.37
20	B₁	838	794	39.73
21	B₁	752	713	49.93
22	B₁	681	645	39.14
23	B₁	468	443	0.37
24	B₁	193	183	0.64
25	B₂	3303	3128	7.44
26	B₂	3230	3059	2.19
27	B₂	1681	1592	0.00
28	B₂	1534	1453	38.52
29	B₂	1442	1366	89.99
30	B₂	1379	1306	0.06
31	B₂	1345	1274	16.63
32	B₂	1231	1166	0.42
33	B₂	1131	1072	14.66
34	B₂	654	620	0.05
35	B₂	513	486	1.42
36	B₂	279	265	2.45

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.217	-0.425
C3	1.213	-1.817
C4	0.000	-2.511
C5	-1.213	-1.817
C6	-1.217	-0.425
N7	0.000	1.706
O8	-1.133	2.286
O9	1.133	2.286
H10	2.126	0.159
H11	2.150	-2.359
H12	0.000	-3.594
H13	-2.150	-2.359
H14	-2.126	0.159

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3874	2.3893	2.7526	2.3893	1.3874	1.4643	2.3373	2.3373	2.1276	3.3738	3.8353	3.3738	2.1276
C2	1.3874		1.3922	2.4154	2.8006	2.4340	2.4535	3.5875	2.7115	1.0803	2.1471	3.3948	3.8828	3.3936
C3	2.3893	1.3922		1.3976	2.4261	2.8006	3.7257	4.7261	4.1033	2.1767	1.0822	2.1515	3.4063	3.8799
C4	2.7526	2.4154	1.3976		1.3976	2.4154	4.2168	4.9287	4.9287	3.4131	2.1553	1.0827	2.1553	3.4131
C5	2.3893	2.8006	2.4261	1.3976		1.3922	3.7257	4.1033	4.7261	3.8799	3.4063	2.1515	1.0822	2.1767
C6	1.3874	2.4340	2.8006	2.4154	1.3922		2.4535	2.7115	3.5875	3.3936	3.8828	3.3948	2.1471	1.0803
N7	1.4643	2.4535	3.7257	4.2168	3.7257	2.4535		1.2732	1.2732	2.6291	4.5979	5.2996	4.5979	2.6291
O8	2.3373	3.5875	4.7261	4.9287	4.1033	2.7115	1.2732		2.2669	3.8918	5.6876	5.9876	4.7540	2.3468
O9	2.3373	2.7115	4.1033	4.9287	4.7261	3.5875	1.2732	2.2669		2.3468	4.7540	5.9876	5.6876	3.8918
H10	2.1276	1.0803	2.1767	3.4131	3.8799	3.3936	2.6291	3.8918	2.3468		2.5177	4.3132	4.9620	4.2520
H11	3.3738	2.1471	1.0822	2.1553	3.4063	3.8828	4.5979	5.6876	4.7540	2.5177		2.4795	4.2999	4.9620
H12	3.8353	3.3948	2.1515	1.0827	2.1515	3.3948	5.2996	5.9876	5.9876	4.3132	2.4795		2.4795	4.3132
H13	3.3738	3.8828	3.4063	2.1553	1.0822	2.1471	4.5979	4.7540	5.6876	4.9620	4.2999	2.4795		2.5177
H14	2.1276	3.3936	3.8799	3.4131	2.1767	1.0803	2.6291	2.3468	3.8918	4.2520	4.9620	4.3132	2.5177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.534	C1	C2	H10	118.597
C1	C6	C5	118.534	C1	C6	H14	118.597
C1	N7	O8	117.093	C1	N7	O9	117.093
C2	C1	C6	122.608	C2	C1	N7	118.696
C2	C3	C4	119.942	C2	C3	H11	119.870
C3	C2	H10	122.869	C3	C4	C5	120.440
C3	C4	H12	119.780	C4	C3	H11	120.188
C4	C5	C6	119.942	C4	C5	H13	120.188
C5	C4	H12	119.780	C5	C6	H14	122.869
C6	C1	N7	118.696	C6	C5	H13	119.870
O8	N7	O9	125.815

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: M06-2X/3-21G*

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	0.262
2	C	-0.185
3	C	-0.208
4	C	-0.194
5	C	-0.208
6	C	-0.185
7	N	0.103
8	O	-0.302
9	O	-0.302
10	H	0.263
11	H	0.232
12	H	0.230
13	H	0.232
14	H	0.263

<r²>	314.527
(<r²>)^1/2	17.735

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)