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	hartrees
Energy at 0K	-436.293320
Energy at 298.15K	-436.300236
Nuclear repulsion energy	410.409193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3165	3133	4.59
2	A₁	3139	3107	8.64
3	A₁	3117	3085	0.50
4	A₁	1584	1568	2.72
5	A₁	1458	1443	12.34
6	A₁	1334	1320	245.12
7	A₁	1157	1145	0.41
8	A₁	1086	1075	36.14
9	A₁	1016	1006	5.78
10	A₁	986	976	0.06
11	A₁	837	828	32.94
12	A₁	670	663	7.00
13	A₁	384	380	0.75
14	A₂	938	928	0.00
15	A₂	833	824	0.00
16	A₂	404	400	0.00
17	A₂	65	64	0.00
18	B₁	969	959	0.66
19	B₁	930	920	2.56
20	B₁	799	791	6.09
21	B₁	699	692	58.27
22	B₁	678	671	3.44
23	B₁	436	432	0.09
24	B₁	164	162	0.76
25	B₂	3165	3132	0.16
26	B₂	3130	3098	9.63
27	B₂	1614	1598	33.77
28	B₂	1565	1549	149.26
29	B₂	1442	1427	1.51
30	B₂	1368	1354	7.96
31	B₂	1276	1263	0.98
32	B₂	1147	1135	0.03
33	B₂	1063	1052	10.02
34	B₂	598	592	0.02
35	B₂	512	507	0.93
36	B₂	249	247	0.96

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.224	-0.429
C3	1.216	-1.826
C4	0.000	-2.523
C5	-1.216	-1.826
C6	-1.224	-0.429
N7	0.000	1.726
O8	-1.096	2.295
O9	1.096	2.295
H10	2.147	0.151
H11	2.162	-2.373
H12	0.000	-3.616
H13	-2.162	-2.373
H14	-2.147	0.151

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3965	2.4005	2.7664	2.4005	1.3965	1.4824	2.3262	2.3262	2.1488	3.3939	3.8595	3.3939	2.1488
C2	1.3965		1.3972	2.4252	2.8114	2.4476	2.4783	3.5783	2.7272	1.0905	2.1580	3.4138	3.9040	3.4203
C3	2.4005	1.3972		1.4013	2.4317	2.8114	3.7545	4.7256	4.1231	2.1859	1.0926	2.1637	3.4219	3.9012
C4	2.7664	2.4252	1.4013		1.4013	2.4252	4.2489	4.9412	4.9412	3.4295	2.1674	1.0931	2.1674	3.4295
C5	2.4005	2.8114	2.4317	1.4013		1.3972	3.7545	4.1231	4.7256	3.9012	3.4219	2.1637	1.0926	2.1859
C6	1.3965	2.4476	2.8114	2.4252	1.3972		2.4783	2.7272	3.5783	3.4203	3.9040	3.4138	2.1580	1.0905
N7	1.4824	2.4783	3.7545	4.2489	3.7545	2.4783		1.2353	1.2353	2.6623	4.6338	5.3419	4.6338	2.6623
O8	2.3262	3.5783	4.7256	4.9412	4.1231	2.7272	1.2353		2.1928	3.8876	5.6925	6.0119	4.7877	2.3871
O9	2.3262	2.7272	4.1231	4.9412	4.7256	3.5783	1.2353	2.1928		2.3871	4.7877	6.0119	5.6925	3.8876
H10	2.1488	1.0905	2.1859	3.4295	3.9012	3.4203	2.6623	3.8876	2.3871		2.5240	4.3362	4.9938	4.2937
H11	3.3939	2.1580	1.0926	2.1674	3.4219	3.9040	4.6338	5.6925	4.7877	2.5240		2.4942	4.3243	4.9938
H12	3.8595	3.4138	2.1637	1.0931	2.1637	3.4138	5.3419	6.0119	6.0119	4.3362	2.4942		2.4942	4.3362
H13	3.3939	3.9040	3.4219	2.1674	1.0926	2.1580	4.6338	4.7877	5.6925	4.9938	4.3243	2.4942		2.5240
H14	2.1488	3.4203	3.9012	3.4295	2.1859	1.0905	2.6623	2.3871	3.8876	4.2937	4.9938	4.3362	2.5240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.468	C1	C2	H10	119.036
C1	C6	C5	118.468	C1	C6	H14	119.036
C1	N7	O8	117.433	C1	N7	O9	117.433
C2	C1	C6	122.411	C2	C1	N7	118.795
C2	C3	C4	120.139	C2	C3	H11	119.668
C3	C2	H10	122.496	C3	C4	C5	120.374
C3	C4	H12	119.813	C4	C3	H11	120.193
C4	C5	C6	120.139	C4	C5	H13	120.193
C5	C4	H12	119.813	C5	C6	H14	122.496
C6	C1	N7	118.795	C6	C5	H13	119.668
O8	N7	O9	125.133

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.355
2	C	-0.183
3	C	-0.102
4	C	-0.108
5	C	-0.102
6	C	-0.183
7	N	0.349
8	O	-0.338
9	O	-0.338
10	H	0.145
11	H	0.121
12	H	0.118
13	H	0.121
14	H	0.145

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)