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	hartrees
Energy at 0K	-434.212263
Energy at 298.15K	-434.219871
Nuclear repulsion energy	416.923003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3416	3102	3.37
2	A₁	3377	3066	11.21
3	A₁	3350	3042	1.17
4	A₁	1788	1624	6.78
5	A₁	1650	1498	163.08
6	A₁	1630	1480	161.80
7	A₁	1279	1162	1.40
8	A₁	1233	1120	20.59
9	A₁	1115	1012	4.46
10	A₁	1086	986	0.14
11	A₁	969	880	45.10
12	A₁	753	684	18.19
13	A₁	434	394	3.79
14	A₂	1105	1003	0.00
15	A₂	945	858	0.00
16	A₂	455	413	0.00
17	A₂	55	50	0.00
18	B₁	1121	1018	0.00
19	B₁	1070	971	2.52
20	B₁	904	821	0.24
21	B₁	804	730	101.71
22	B₁	740	672	14.69
23	B₁	488	443	0.36
24	B₁	192	174	1.51
25	B₂	3417	3102	0.90
26	B₂	3366	3057	11.93
27	B₂	1870	1698	411.39
28	B₂	1781	1618	98.48
29	B₂	1603	1455	1.32
30	B₂	1435	1303	0.07
31	B₂	1349	1225	19.32
32	B₂	1223	1111	15.57
33	B₂	1169	1061	2.65
34	B₂	667	605	0.14
35	B₂	572	520	2.33
36	B₂	284	258	1.72

Atom	y (Å)	z (Å)
C1	0.000	0.249
C2	1.213	-0.420
C3	1.205	-1.805
C4	0.000	-2.495
C5	-1.205	-1.805
C6	-1.213	-0.420
N7	0.000	1.712
O8	-1.053	2.261
O9	1.053	2.261
H10	2.134	0.140
H11	2.142	-2.345
H12	0.000	-3.577
H13	-2.142	-2.345
H14	-2.134	0.140

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3848	2.3816	2.7442	2.3816	1.3848	1.4637	2.2717	2.2717	2.1368	3.3639	3.8259	3.3639	2.1368
C2	1.3848		1.3859	2.4042	2.7871	2.4257	2.4528	3.5105	2.6858	1.0776	2.1380	3.3825	3.8680	3.3933
C3	2.3816	1.3859		1.3888	2.4106	2.7871	3.7186	4.6520	4.0698	2.1554	1.0809	2.1429	3.3903	3.8645
C4	2.7442	2.4042	1.3888		1.3888	2.4042	4.2078	4.8722	4.8722	3.3909	2.1470	1.0817	2.1470	3.3909
C5	2.3816	2.7871	2.4106	1.3888		1.3859	3.7186	4.0698	4.6520	3.8645	3.3903	2.1429	1.0809	2.1554
C6	1.3848	2.4257	2.7871	2.4042	1.3859		2.4528	2.6858	3.5105	3.3933	3.8680	3.3825	2.1380	1.0776
N7	1.4637	2.4528	3.7186	4.2078	3.7186	2.4528		1.1878	1.1878	2.6509	4.5882	5.2896	4.5882	2.6509
O8	2.2717	3.5105	4.6520	4.8722	4.0698	2.6858	1.1878		2.1065	3.8289	5.6062	5.9329	4.7336	2.3812
O9	2.2717	2.6858	4.0698	4.8722	4.6520	3.5105	1.1878	2.1065		2.3812	4.7336	5.9329	5.6062	3.8289
H10	2.1368	1.0776	2.1554	3.3909	3.8645	3.3933	2.6509	3.8289	2.3812		2.4849	4.2859	4.9454	4.2680
H11	3.3639	2.1380	1.0809	2.1470	3.3903	3.8680	4.5882	5.6062	4.7336	2.4849		2.4708	4.2835	4.9454
H12	3.8259	3.3825	2.1429	1.0817	2.1429	3.3825	5.2896	5.9329	5.9329	4.2859	2.4708		2.4708	4.2859
H13	3.3639	3.8680	3.3903	2.1470	1.0809	2.1380	4.5882	4.7336	5.6062	4.9454	4.2835	2.4708		2.4849
H14	2.1368	3.3933	3.8645	3.3909	2.1554	1.0776	2.6509	2.3812	3.8289	4.2680	4.9454	4.2859	2.4849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.543	C1	C2	H10	119.881
C1	C6	C5	118.543	C1	C6	H14	119.881
C1	N7	O8	117.536	C1	N7	O9	117.536
C2	C1	C6	122.289	C2	C1	N7	118.855
C2	C3	C4	120.103	C2	C3	H11	119.647
C3	C2	H10	121.576	C3	C4	C5	120.418
C3	C4	H12	119.791	C4	C3	H11	120.250
C4	C5	C6	120.103	C4	C5	H13	120.250
C5	C4	H12	119.791	C5	C6	H14	121.576
C6	C1	N7	118.855	C6	C5	H13	119.647
O8	N7	O9	124.929

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HF/cc-pVDZ

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	0.042
2	C	0.046
3	C	-0.012
4	C	0.013
5	C	-0.012
6	C	0.046
7	N	0.293
8	O	-0.334
9	O	-0.334
10	H	0.068
11	H	0.039
12	H	0.039
13	H	0.039
14	H	0.068

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)