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	hartrees
Energy at 0K	-436.641535
Energy at 298.15K	-436.648436
HF Energy	-436.641535
Nuclear repulsion energy	411.449062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3130	4.82
2	A₁	3141	3101	13.75
3	A₁	3119	3078	0.45
4	A₁	1585	1565	2.68
5	A₁	1474	1455	10.73
6	A₁	1317	1299	279.46
7	A₁	1170	1155	2.98
8	A₁	1080	1066	43.87
9	A₁	1019	1006	4.87
10	A₁	989	976	0.23
11	A₁	845	834	34.66
12	A₁	678	669	4.81
13	A₁	382	377	0.35
14	A₂	973	960	0.00
15	A₂	830	820	0.00
16	A₂	403	397	0.00
17	A₂	44	43	0.00
18	B₁	989	976	0.05
19	B₁	934	922	2.94
20	B₁	790	779	10.06
21	B₁	699	690	71.68
22	B₁	659	651	7.14
23	B₁	431	425	0.82
24	B₁	159	157	0.73
25	B₂	3171	3130	0.04
26	B₂	3131	3091	13.24
27	B₂	1606	1585	14.23
28	B₂	1532	1512	226.90
29	B₂	1454	1435	0.32
30	B₂	1350	1333	11.01
31	B₂	1303	1286	0.29
32	B₂	1163	1148	0.20
33	B₂	1075	1061	8.32
34	B₂	612	604	0.03
35	B₂	514	507	0.98
36	B₂	248	245	0.72

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.220	-0.432
C3	1.211	-1.825
C4	0.000	-2.521
C5	-1.211	-1.825
C6	-1.220	-0.432
N7	0.000	1.728
O8	-1.088	2.296
O9	1.088	2.296
H10	2.143	0.134
H11	2.152	-2.366
H12	0.000	-3.607
H13	-2.152	-2.366
H14	-2.143	0.134

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3933	2.3948	2.7625	2.3948	1.3933	1.4861	2.3245	2.3245	2.1460	3.3811	3.8485	3.3811	2.1460
C2	1.3933		1.3930	2.4196	2.8019	2.4400	2.4799	3.5727	2.7303	1.0830	2.1476	3.4018	3.8876	3.4106
C3	2.3948	1.3930		1.3971	2.4222	2.8019	3.7529	4.7182	4.1219	2.1695	1.0857	2.1550	3.4064	3.8845
C4	2.7625	2.4196	1.3971		1.3971	2.4196	4.2486	4.9380	4.9380	3.4125	2.1575	1.0860	2.1575	3.4125
C5	2.3948	2.8019	2.4222	1.3971		1.3930	3.7529	4.1219	4.7182	3.8845	3.4064	2.1550	1.0857	2.1695
C6	1.3933	2.4400	2.8019	2.4196	1.3930		2.4799	2.7303	3.5727	3.4106	3.8876	3.4018	2.1476	1.0830
N7	1.4861	2.4799	3.7529	4.2486	3.7529	2.4799		1.2274	1.2274	2.6705	4.6251	5.3347	4.6251	2.6705
O8	2.3245	3.5727	4.7182	4.9380	4.1219	2.7303	1.2274		2.1761	3.8874	5.6772	6.0021	4.7818	2.4050
O9	2.3245	2.7303	4.1219	4.9380	4.7182	3.5727	1.2274	2.1761		2.4050	4.7818	6.0021	5.6772	3.8874
H10	2.1460	1.0830	2.1695	3.4125	3.8845	3.4106	2.6705	3.8874	2.4050		2.5008	4.3119	4.9702	4.2866
H11	3.3811	2.1476	1.0857	2.1575	3.4064	3.8876	4.6251	5.6772	4.7818	2.5008		2.4840	4.3039	4.9702
H12	3.8485	3.4018	2.1550	1.0860	2.1550	3.4018	5.3347	6.0021	6.0021	4.3119	2.4840		2.4840	4.3119
H13	3.3811	3.8876	3.4064	2.1575	1.0857	2.1476	4.6251	4.7818	5.6772	4.9702	4.3039	2.4840		2.5008
H14	2.1460	3.4106	3.8845	3.4125	2.1695	1.0830	2.6705	2.4050	3.8874	4.2866	4.9702	4.3119	2.5008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.541	C1	C2	H10	119.610
C1	C6	C5	118.541	C1	C6	H14	119.610
C1	N7	O8	117.984	C1	N7	O9	117.984
C2	C1	C6	122.132	C2	C1	N7	118.934
C2	C3	C4	120.313	C2	C3	H11	119.554
C3	C2	H10	121.849	C3	C4	C5	120.162
C3	C4	H12	119.919	C4	C3	H11	120.134
C4	C5	C6	120.313	C4	C5	H13	120.134
C5	C4	H12	119.919	C5	C6	H14	121.849
C6	C1	N7	118.934	C6	C5	H13	119.554
O8	N7	O9	124.032

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B97D3/6-311+G(3df,2p)

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	1.278
2	C	-0.516
3	C	0.158
4	C	-0.276
5	C	0.158
6	C	-0.516
7	N	-0.119
8	O	-0.388
9	O	-0.388
10	H	0.145
11	H	0.106
12	H	0.107
13	H	0.106
14	H	0.145

<r²>	315.379
(<r²>)^1/2	17.759

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)