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	hartrees
Energy at 0K	-436.653762
Energy at 298.15K	-436.660682
HF Energy	-436.653762
Nuclear repulsion energy	411.334607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3127	4.70
2	A₁	3147	3099	13.23
3	A₁	3125	3077	0.73
4	A₁	1588	1564	2.84
5	A₁	1476	1454	10.25
6	A₁	1308	1288	279.20
7	A₁	1170	1152	3.57
8	A₁	1083	1066	40.33
9	A₁	1023	1007	6.68
10	A₁	1003	988	0.26
11	A₁	844	831	33.88
12	A₁	679	669	5.14
13	A₁	382	376	0.37
14	A₂	969	954	0.00
15	A₂	831	819	0.00
16	A₂	403	397	0.00
17	A₂	41	41	0.00
18	B₁	984	969	0.08
19	B₁	935	921	2.86
20	B₁	793	781	9.63
21	B₁	699	689	70.99
22	B₁	668	658	7.79
23	B₁	432	425	0.69
24	B₁	159	156	0.78
25	B₂	3176	3127	0.05
26	B₂	3138	3090	12.79
27	B₂	1608	1583	9.76
28	B₂	1521	1498	228.51
29	B₂	1456	1433	1.78
30	B₂	1352	1331	11.80
31	B₂	1307	1287	0.17
32	B₂	1162	1144	0.22
33	B₂	1076	1060	8.50
34	B₂	614	605	0.04
35	B₂	513	505	1.06
36	B₂	249	245	0.70

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.219	-0.433
C3	1.211	-1.825
C4	0.000	-2.521
C5	-1.211	-1.825
C6	-1.219	-0.433
N7	0.000	1.728
O8	-1.089	2.297
O9	1.089	2.297
H10	2.143	0.133
H11	2.152	-2.367
H12	0.000	-3.607
H13	-2.152	-2.367
H14	-2.143	0.133

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3932	2.3957	2.7627	2.3957	1.3932	1.4866	2.3261	2.3261	2.1454	3.3816	3.8485	3.3816	2.1454
C2	1.3932		1.3929	2.4184	2.8013	2.4385	2.4809	3.5747	2.7326	1.0827	2.1477	3.4005	3.8867	3.4091
C3	2.3957	1.3929		1.3969	2.4225	2.8013	3.7543	4.7207	4.1242	2.1684	1.0854	2.1543	3.4063	3.8837
C4	2.7627	2.4184	1.3969		1.3969	2.4184	4.2493	4.9396	4.9396	3.4110	2.1572	1.0858	2.1572	3.4110
C5	2.3957	2.8013	2.4225	1.3969		1.3929	3.7543	4.1242	4.7207	3.8837	3.4063	2.1543	1.0854	2.1684
C6	1.3932	2.4385	2.8013	2.4184	1.3929		2.4809	2.7326	3.5747	3.4091	3.8867	3.4005	2.1477	1.0827
N7	1.4866	2.4809	3.7543	4.2493	3.7543	2.4809		1.2286	1.2286	2.6713	4.6262	5.3351	4.6262	2.6713
O8	2.3261	3.5747	4.7207	4.9396	4.1242	2.7326	1.2286		2.1780	3.8894	5.6795	6.0035	4.7837	2.4070
O9	2.3261	2.7326	4.1242	4.9396	4.7207	3.5747	1.2286	2.1780		2.4070	4.7837	6.0035	5.6795	3.8894
H10	2.1454	1.0827	2.1684	3.4110	3.8837	3.4091	2.6713	3.8894	2.4070		2.5001	4.3101	4.9691	4.2853
H11	3.3816	2.1477	1.0854	2.1572	3.4063	3.8867	4.6262	5.6795	4.7837	2.5001		2.4833	4.3034	4.9691
H12	3.8485	3.4005	2.1543	1.0858	2.1543	3.4005	5.3351	6.0035	6.0035	4.3101	2.4833		2.4833	4.3101
H13	3.3816	3.8867	3.4063	2.1572	1.0854	2.1477	4.6262	4.7837	5.6795	4.9691	4.3034	2.4833		2.5001
H14	2.1454	3.4091	3.8837	3.4110	2.1684	1.0827	2.6713	2.4070	3.8894	4.2853	4.9691	4.3101	2.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.608	C1	C2	H10	119.584
C1	C6	C5	118.608	C1	C6	H14	119.584
C1	N7	O8	117.579	C1	N7	O9	117.579
C2	C1	C6	122.126	C2	C1	N7	118.937
C2	C3	C4	120.202	C2	C3	H11	119.620
C3	C2	H10	121.808	C3	C4	C5	120.253
C3	C4	H12	119.873	C4	C3	H11	120.177
C4	C5	C6	120.202	C4	C5	H13	120.177
C5	C4	H12	119.873	C5	C6	H14	121.808
C6	C1	N7	118.937	C6	C5	H13	119.620
O8	N7	O9	124.841

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B97D3/aug-cc-pVTZ

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	0.339
2	C	-0.500
3	C	-0.289
4	C	-0.314
5	C	-0.289
6	C	-0.500
7	N	0.977
8	O	-0.700
9	O	-0.700
10	H	0.453
11	H	0.303
12	H	0.464
13	H	0.303
14	H	0.453

<r²>	315.574
(<r²>)^1/2	17.764

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)