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	hartrees
Energy at 0K	-434.173964
Energy at 298.15K	-434.181175
HF Energy	-434.173964
Nuclear repulsion energy	410.564734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3115	5.98
2	A₁	3262	3092	2.85
3	A₁	3239	3070	0.43
4	A₁	1657	1571	5.13
5	A₁	1540	1460	10.41
6	A₁	1265	1199	146.98
7	A₁	1220	1157	50.52
8	A₁	1127	1068	0.82
9	A₁	1055	1000	10.43
10	A₁	1044	989	4.15
11	A₁	817	774	14.73
12	A₁	695	659	17.57
13	A₁	404	383	4.22
14	A₂	1073	1017	0.00
15	A₂	913	865	0.00
16	A₂	444	421	0.00
17	A₂	74	70	0.00
18	B₁	1096	1038	3.28
19	B₁	1032	978	8.44
20	B₁	834	791	32.74
21	B₁	743	704	55.74
22	B₁	681	646	45.08
23	B₁	465	441	0.50
24	B₁	185	175	0.58
25	B₂	3285	3113	3.30
26	B₂	3252	3082	5.54
27	B₂	1670	1582	0.05
28	B₂	1531	1451	33.15
29	B₂	1433	1359	79.70
30	B₂	1363	1292	4.47
31	B₂	1342	1272	12.52
32	B₂	1237	1172	0.34
33	B₂	1104	1046	18.12
34	B₂	658	623	0.02
35	B₂	508	481	1.11
36	B₂	238	226	2.78

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.212	-0.427
C3	1.208	-1.816
C4	0.000	-2.510
C5	-1.208	-1.816
C6	-1.212	-0.427
N7	0.000	1.715
O8	-1.126	2.283
O9	1.126	2.283
H10	2.127	0.145
H11	2.147	-2.355
H12	0.000	-3.593
H13	-2.147	-2.355
H14	-2.127	0.145

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3841	2.3870	2.7530	2.3870	1.3841	1.4719	2.3306	2.3306	2.1288	3.3700	3.8356	3.3700	2.1288
C2	1.3841		1.3896	2.4104	2.7902	2.4231	2.4601	3.5786	2.7111	1.0788	2.1434	3.3902	3.8728	3.3866
C3	2.3870	1.3896		1.3933	2.4161	2.7902	3.7317	4.7172	4.1002	2.1655	1.0825	2.1486	3.3979	3.8685
C4	2.7530	2.4104	1.3933		1.3933	2.4104	4.2249	4.9240	4.9240	3.4018	2.1525	1.0825	2.1525	3.4018
C5	2.3870	2.7902	2.4161	1.3933		1.3896	3.7317	4.1002	4.7172	3.8685	3.3979	2.1486	1.0825	2.1655
C6	1.3841	2.4231	2.7902	2.4104	1.3896		2.4601	2.7111	3.5786	3.3866	3.8728	3.3902	2.1434	1.0788
N7	1.4719	2.4601	3.7317	4.2249	3.7317	2.4601		1.2614	1.2614	2.6431	4.6012	5.3075	4.6012	2.6431
O8	2.3306	3.5786	4.7172	4.9240	4.1002	2.7111	1.2614		2.2519	3.8924	5.6767	5.9830	4.7493	2.3608
O9	2.3306	2.7111	4.1002	4.9240	4.7172	3.5786	1.2614	2.2519		2.3608	4.7493	5.9830	5.6767	3.8924
H10	2.1288	1.0788	2.1655	3.4018	3.8685	3.3866	2.6431	3.8924	2.3608		2.5001	4.3004	4.9509	4.2530
H11	3.3700	2.1434	1.0825	2.1525	3.3979	3.8728	4.6012	5.6767	4.7493	2.5001		2.4782	4.2938	4.9509
H12	3.8356	3.3902	2.1486	1.0825	2.1486	3.3902	5.3075	5.9830	5.9830	4.3004	2.4782		2.4782	4.3004
H13	3.3700	3.8728	3.3979	2.1525	1.0825	2.1434	4.6012	4.7493	5.6767	4.9509	4.2938	2.4782		2.5001
H14	2.1288	3.3866	3.8685	3.4018	2.1655	1.0788	2.6431	2.3608	3.8924	4.2530	4.9509	4.3004	2.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.769	C1	C2	H10	119.100
C1	C6	C5	118.769	C1	C6	H14	119.100
C1	N7	O8	116.796	C1	N7	O9	116.796
C2	C1	C6	122.173	C2	C1	N7	118.913
C2	C3	C4	120.029	C2	C3	H11	119.714
C3	C2	H10	122.130	C3	C4	C5	120.230
C3	C4	H12	119.885	C4	C3	H11	120.257
C4	C5	C6	120.029	C4	C5	H13	120.257
C5	C4	H12	119.885	C5	C6	H14	122.130
C6	C1	N7	118.913	C6	C5	H13	119.714
O8	N7	O9	126.409

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: wB97X-D/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	0.294
2	C	-0.204
3	C	-0.221
4	C	-0.203
5	C	-0.221
6	C	-0.204
7	N	0.096
8	O	-0.301
9	O	-0.301
10	H	0.272
11	H	0.241
12	H	0.240
13	H	0.241
14	H	0.272

<r²>	313.936
(<r²>)^1/2	17.718

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)