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	hartrees
Energy at 0K	-431.045105
Energy at 298.15K	-431.051445
Nuclear repulsion energy	401.920151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3528	3101	3.70
2	A₁	3512	3087	21.05
3	A₁	3498	3075	4.64
4	A₁	1758	1545	0.28
5	A₁	1613	1418	14.05
6	A₁	1308	1150	69.49
7	A₁	1245	1094	3.60
8	A₁	1169	1028	10.40
9	A₁	1093	961	2.37
10	A₁	1069	939	1.38
11	A₁	810	712	19.31
12	A₁	652	573	24.07
13	A₁	362	318	1.16
14	A₂	1058	930	0.00
15	A₂	920	808	0.00
16	A₂	432	380	0.00
17	A₂	62	55	0.00
18	B₁	1077	946	0.09
19	B₁	1002	880	2.91
20	B₁	813	715	26.45
21	B₁	741	651	9.16
22	B₁	619	544	7.89
23	B₁	441	388	0.00
24	B₁	168	148	0.50
25	B₂	3519	3093	33.43
26	B₂	3506	3082	6.46
27	B₂	1779	1563	0.00
28	B₂	1654	1454	32.69
29	B₂	1585	1393	5.87
30	B₂	1392	1223	0.00
31	B₂	1380	1213	3.72
32	B₂	1249	1098	0.00
33	B₂	1137	999	1.79
34	B₂	649	570	0.01
35	B₂	489	430	0.82
36	B₂	185	163	0.79

Atom	y (Å)	z (Å)
C1	0.000	0.217
C2	1.228	-0.457
C3	1.220	-1.859
C4	0.000	-2.555
C5	-1.220	-1.859
C6	-1.228	-0.457
N7	0.000	1.759
O8	-1.165	2.357
O9	1.165	2.357
H10	2.154	0.130
H11	2.167	-2.410
H12	0.000	-3.651
H13	-2.167	-2.410
H14	-2.154	0.130

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.4002	2.4074	2.7715	2.4074	1.4002	1.5422	2.4369	2.4369	2.1558	3.4052	3.8673	3.4052	2.1558
C2	1.4002		1.4017	2.4306	2.8205	2.4550	2.5332	3.6937	2.8148	1.0967	2.1672	3.4214	3.9162	3.4321
C3	2.4074	1.4017		1.4047	2.4401	2.8205	3.8177	4.8437	4.2161	2.1968	1.0957	2.1679	3.4316	3.9164
C4	2.7715	2.4306	1.4047		1.4047	2.4306	4.3137	5.0482	5.0482	3.4419	2.1718	1.0958	2.1718	3.4419
C5	2.4074	2.8205	2.4401	1.4047		1.4017	3.8177	4.2161	4.8437	3.9164	3.4316	2.1679	1.0957	2.1968
C6	1.4002	2.4550	2.8205	2.4306	1.4017		2.5332	2.8148	3.6937	3.4321	3.9162	3.4214	2.1672	1.0967
N7	1.5422	2.5332	3.8177	4.3137	3.8177	2.5332		1.3097	1.3097	2.7008	4.6984	5.4095	4.6984	2.7008
O8	2.4369	3.6937	4.8437	5.0482	4.2161	2.8148	1.3097		2.3302	3.9973	5.8161	6.1196	4.8712	2.4371
O9	2.4369	2.8148	4.2161	5.0482	4.8437	3.6937	1.3097	2.3302		2.4371	4.8712	6.1196	5.8161	3.9973
H10	2.1558	1.0967	2.1968	3.4419	3.9164	3.4321	2.7008	3.9973	2.4371		2.5397	4.3509	5.0121	4.3081
H11	3.4052	2.1672	1.0957	2.1718	3.4316	3.9162	4.6984	5.8161	4.8712	2.5397		2.4970	4.3339	5.0121
H12	3.8673	3.4214	2.1679	1.0958	2.1679	3.4214	5.4095	6.1196	6.1196	4.3509	2.4970		2.4970	4.3509
H13	3.4052	3.9162	3.4316	2.1718	1.0957	2.1672	4.6984	4.8712	5.8161	5.0121	4.3339	2.4970		2.5397
H14	2.1558	3.4321	3.9164	3.4419	2.1968	1.0967	2.7008	2.4371	3.9973	4.3081	5.0121	4.3509	2.5397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.454	C1	C2	H10	118.900
C1	C6	C5	118.454	C1	C6	H14	118.900
C1	N7	O8	117.177	C1	N7	O9	117.177
C2	C1	C6	122.482	C2	C1	N7	118.759
C2	C3	C4	120.015	C2	C3	H11	119.905
C3	C2	H10	122.646	C3	C4	C5	120.581
C3	C4	H12	119.709	C4	C3	H11	120.080
C4	C5	C6	120.015	C4	C5	H13	120.080
C5	C4	H12	119.709	C5	C6	H14	122.646
C6	C1	N7	118.759	C6	C5	H13	119.905
O8	N7	O9	125.646

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: mPW1PW91/STO-3G

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	0.062
2	C	-0.079
3	C	-0.076
4	C	-0.074
5	C	-0.076
6	C	-0.079
7	N	0.080
8	O	-0.133
9	O	-0.133
10	H	0.111
11	H	0.095
12	H	0.094
13	H	0.095
14	H	0.111

<r²>	324.538
(<r²>)^1/2	18.015

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)