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	hartrees
Energy at 0K	-434.532892
Energy at 298.15K	-434.539896
Nuclear repulsion energy	414.977462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3109	8.30
2	A₁	3130	3097	0.54
3	A₁	3111	3079	0.44
4	A₁	1623	1606	3.60
5	A₁	1466	1451	15.46
6	A₁	1385	1370	282.78
7	A₁	1159	1147	4.07
8	A₁	1103	1092	34.80
9	A₁	1024	1013	14.67
10	A₁	999	989	0.05
11	A₁	866	857	34.25
12	A₁	688	681	7.29
13	A₁	397	393	0.98
14	A₂	961	951	0.00
15	A₂	828	820	0.00
16	A₂	405	401	0.00
17	A₂	65	65	0.00
18	B₁	984	973	0.45
19	B₁	931	921	4.80
20	B₁	783	775	12.39
21	B₁	700	693	61.74
22	B₁	681	673	33.74
23	B₁	431	426	0.90
24	B₁	163	161	0.47
25	B₂	3141	3108	3.42
26	B₂	3123	3090	5.01
27	B₂	1661	1643	65.33
28	B₂	1616	1599	142.01
29	B₂	1456	1441	2.87
30	B₂	1418	1403	11.26
31	B₂	1270	1257	0.59
32	B₂	1140	1128	0.28
33	B₂	1059	1048	17.05
34	B₂	607	601	0.01
35	B₂	528	522	0.85
36	B₂	255	252	1.10

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.213	-0.420
C3	1.205	-1.804
C4	0.000	-2.492
C5	-1.205	-1.804
C6	-1.213	-0.420
N7	0.000	1.703
O8	-1.084	2.263
O9	1.084	2.263
H10	2.130	0.173
H11	2.151	-2.352
H12	0.000	-3.586
H13	-2.151	-2.352
H14	-2.130	0.173

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3817	2.3743	2.7343	2.3743	1.3817	1.4614	2.2933	2.2933	2.1313	3.3693	3.8276	3.3693	2.1313
C2	1.3817		1.3833	2.4007	2.7856	2.4252	2.4456	3.5318	2.6865	1.0925	2.1470	3.3895	3.8783	3.3949
C3	2.3743	1.3833		1.3882	2.4106	2.7856	3.7084	4.6666	4.0685	2.1818	1.0927	2.1513	3.4005	3.8769
C4	2.7343	2.4007	1.3882		1.3882	2.4007	4.1957	4.8773	4.8773	3.4116	2.1553	1.0932	2.1553	3.4116
C5	2.3743	2.7856	2.4106	1.3882		1.3833	3.7084	4.0685	4.6666	3.8769	3.4005	2.1513	1.0927	2.1818
C6	1.3817	2.4252	2.7856	2.4007	1.3833		2.4456	2.6865	3.5318	3.3949	3.8783	3.3895	2.1470	1.0925
N7	1.4614	2.4456	3.7084	4.1957	3.7084	2.4456		1.2197	1.2197	2.6232	4.5901	5.2890	4.5901	2.6232
O8	2.2933	3.5318	4.6666	4.8773	4.0685	2.6865	1.2197		2.1674	3.8340	5.6353	5.9482	4.7364	2.3378
O9	2.2933	2.6865	4.0685	4.8773	4.6666	3.5318	1.2197	2.1674		2.3378	4.7364	5.9482	5.6353	3.8340
H10	2.1313	1.0925	2.1818	3.4116	3.8769	3.3949	2.6232	3.8340	2.3378		2.5242	4.3198	4.9696	4.2603
H11	3.3693	2.1470	1.0927	2.1553	3.4005	3.8783	4.5901	5.6353	4.7364	2.5242		2.4796	4.3014	4.9696
H12	3.8276	3.3895	2.1513	1.0932	2.1513	3.3895	5.2890	5.9482	5.9482	4.3198	2.4796		2.4796	4.3198
H13	3.3693	3.8783	3.4005	2.1553	1.0927	2.1470	4.5901	4.7364	5.6353	4.9696	4.3014	2.4796		2.5242
H14	2.1313	3.3949	3.8769	3.4116	2.1818	1.0925	2.6232	2.3378	3.8340	4.2603	4.9696	4.3198	2.5242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.345	C1	C2	H10	118.487
C1	C6	C5	118.345	C1	C6	H14	118.487
C1	N7	O8	117.311	C1	N7	O9	117.311
C2	C1	C6	122.708	C2	C1	N7	118.646
C2	C3	C4	120.044	C2	C3	H11	119.796
C3	C2	H10	123.168	C3	C4	C5	120.514
C3	C4	H12	119.743	C4	C3	H11	120.160
C4	C5	C6	120.044	C4	C5	H13	120.160
C5	C4	H12	119.743	C5	C6	H14	123.168
C6	C1	N7	118.646	C6	C5	H13	119.796
O8	N7	O9	125.378

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: SVWN/6-311G**

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	0.115
2	C	-0.066
3	C	-0.142
4	C	-0.092
5	C	-0.142
6	C	-0.066
7	N	0.087
8	O	-0.224
9	O	-0.224
10	H	0.166
11	H	0.142
12	H	0.140
13	H	0.142
14	H	0.166

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: SVWN/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)