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	hartrees
Energy at 0K	-436.607315
Energy at 298.15K	-436.614398
Nuclear repulsion energy	412.445908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3122	5.09
2	A₁	3226	3097	7.98
3	A₁	3205	3077	0.65
4	A₁	1650	1584	4.07
5	A₁	1515	1454	7.74
6	A₁	1415	1359	299.45
7	A₁	1197	1150	1.03
8	A₁	1132	1087	38.41
9	A₁	1048	1006	6.62
10	A₁	1017	976	0.17
11	A₁	868	833	33.10
12	A₁	694	667	10.04
13	A₁	398	382	1.17
14	A₂	997	957	0.00
15	A₂	856	822	0.00
16	A₂	414	398	0.00
17	A₂	58	55	0.00
18	B₁	1014	973	0.07
19	B₁	959	921	3.69
20	B₁	805	773	15.20
21	B₁	718	689	83.90
22	B₁	684	657	9.67
23	B₁	443	425	0.80
24	B₁	171	164	0.87
25	B₂	3251	3122	0.63
26	B₂	3217	3089	9.04
27	B₂	1683	1616	100.42
28	B₂	1635	1569	177.45
29	B₂	1494	1434	0.71
30	B₂	1393	1337	13.04
31	B₂	1331	1278	0.17
32	B₂	1185	1138	0.45
33	B₂	1103	1059	9.90
34	B₂	620	595	0.03
35	B₂	529	508	1.07
36	B₂	256	246	0.98

Atom	y (Å)	z (Å)
C1	0.000	0.245
C2	1.220	-0.426
C3	1.211	-1.818
C4	0.000	-2.513
C5	-1.211	-1.818
C6	-1.220	-0.426
N7	0.000	1.715
O8	-1.086	2.285
O9	1.086	2.285
H10	2.143	0.142
H11	2.152	-2.360
H12	0.000	-3.599
H13	-2.152	-2.360
H14	-2.143	0.142

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3924	2.3925	2.7580	2.3925	1.3924	1.4703	2.3109	2.3109	2.1457	3.3793	3.8442	3.3793	2.1457
C2	1.3924		1.3925	2.4177	2.8020	2.4403	2.4643	3.5588	2.7139	1.0837	2.1475	3.4000	3.8877	3.4110
C3	2.3925	1.3925		1.3964	2.4226	2.8020	3.7354	4.7023	4.1049	2.1705	1.0857	2.1539	3.4066	3.8853
C4	2.7580	2.4177	1.3964		1.3964	2.4177	4.2283	4.9192	4.9192	3.4121	2.1573	1.0862	2.1573	3.4121
C5	2.3925	2.8020	2.4226	1.3964		1.3925	3.7354	4.1049	4.7023	3.8853	3.4066	2.1539	1.0857	2.1705
C6	1.3924	2.4403	2.8020	2.4177	1.3925		2.4643	2.7139	3.5588	3.4110	3.8877	3.4000	2.1475	1.0837
N7	1.4703	2.4643	3.7354	4.2283	3.7354	2.4643		1.2262	1.2262	2.6586	4.6090	5.3145	4.6090	2.6586
O8	2.3109	3.5588	4.7023	4.9192	4.1049	2.7139	1.2262		2.1718	3.8753	5.6624	5.9834	4.7661	2.3894
O9	2.3109	2.7139	4.1049	4.9192	4.7023	3.5588	1.2262	2.1718		2.3894	4.7661	5.9834	5.6624	3.8753
H10	2.1457	1.0837	2.1705	3.4121	3.8853	3.4110	2.6586	3.8753	2.3894		2.5026	4.3117	4.9710	4.2864
H11	3.3793	2.1475	1.0857	2.1573	3.4066	3.8877	4.6090	5.6624	4.7661	2.5026		2.4829	4.3038	4.9710
H12	3.8442	3.4000	2.1539	1.0862	2.1539	3.4000	5.3145	5.9834	5.9834	4.3117	2.4829		2.4829	4.3117
H13	3.3793	3.8877	3.4066	2.1573	1.0857	2.1475	4.6090	4.7661	5.6624	4.9710	4.3038	2.4829		2.5026
H14	2.1457	3.4110	3.8853	3.4121	2.1705	1.0837	2.6586	2.3894	3.8753	4.2864	4.9710	4.3117	2.5026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.433	C1	C2	H10	119.605
C1	C6	C5	118.433	C1	C6	H14	119.605
C1	N7	O8	117.675	C1	N7	O9	117.675
C2	C1	C6	122.405	C2	C1	N7	118.797
C2	C3	C4	120.203	C2	C3	H11	119.604
C3	C2	H10	121.962	C3	C4	C5	120.323
C3	C4	H12	119.839	C4	C3	H11	120.192
C4	C5	C6	120.203	C4	C5	H13	120.192
C5	C4	H12	119.839	C5	C6	H14	121.962
C6	C1	N7	118.797	C6	C5	H13	119.604
O8	N7	O9	124.650

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B3PW91/6-31+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	-0.677
2	C	0.295
3	C	-0.269
4	C	0.004
5	C	-0.269
6	C	0.295
7	N	-0.124
8	O	-0.068
9	O	-0.068
10	H	0.193
11	H	0.167
12	H	0.164
13	H	0.167
14	H	0.193

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)