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	hartrees
Energy at 0K	-436.416926
Energy at 298.15K	-436.423836
Nuclear repulsion energy	410.852338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3129	5.66
2	A₁	3128	3107	8.58
3	A₁	3107	3085	0.56
4	A₁	1585	1574	2.81
5	A₁	1463	1453	11.18
6	A₁	1312	1302	260.91
7	A₁	1158	1150	1.03
8	A₁	1081	1074	37.98
9	A₁	1018	1011	6.50
10	A₁	994	987	0.13
11	A₁	837	832	36.43
12	A₁	672	667	6.21
13	A₁	381	378	0.51
14	A₂	960	953	0.00
15	A₂	827	822	0.00
16	A₂	403	400	0.00
17	A₂	53	53	0.00
18	B₁	980	974	0.22
19	B₁	930	924	3.48
20	B₁	788	782	9.53
21	B₁	695	690	66.95
22	B₁	677	672	11.33
23	B₁	430	428	0.54
24	B₁	161	160	0.64
25	B₂	3151	3129	0.09
26	B₂	3119	3098	9.89
27	B₂	1609	1598	11.39
28	B₂	1534	1524	200.48
29	B₂	1446	1436	0.05
30	B₂	1361	1351	10.22
31	B₂	1288	1280	0.51
32	B₂	1149	1141	0.11
33	B₂	1067	1060	10.65
34	B₂	604	599	0.02
35	B₂	510	506	1.00
36	B₂	247	245	0.78

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.221	-0.432
C3	1.213	-1.826
C4	0.000	-2.521
C5	-1.213	-1.826
C6	-1.221	-0.432
N7	0.000	1.727
O8	-1.094	2.297
O9	1.094	2.297
H10	2.145	0.143
H11	2.157	-2.371
H12	0.000	-3.612
H13	-2.157	-2.371
H14	-2.145	0.143

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3935	2.3959	2.7620	2.3959	1.3935	1.4863	2.3287	2.3287	2.1469	3.3869	3.8525	3.3869	2.1469
C2	1.3935		1.3941	2.4201	2.8043	2.4412	2.4798	3.5776	2.7311	1.0882	2.1533	3.4064	3.8945	3.4140
C3	2.3959	1.3941		1.3980	2.4253	2.8043	3.7539	4.7236	4.1240	2.1782	1.0901	2.1589	3.4132	3.8920
C4	2.7620	2.4201	1.3980		1.3980	2.4201	4.2483	4.9404	4.9404	3.4203	2.1620	1.0905	2.1620	3.4203
C5	2.3959	2.8043	2.4253	1.3980		1.3941	3.7539	4.1240	4.7236	3.8920	3.4132	2.1589	1.0901	2.1782
C6	1.3935	2.4412	2.8043	2.4201	1.3941		2.4798	2.7311	3.5776	3.4140	3.8945	3.4064	2.1533	1.0882
N7	1.4863	2.4798	3.7539	4.2483	3.7539	2.4798		1.2332	1.2332	2.6662	4.6307	5.3388	4.6307	2.6662
O8	2.3287	3.5776	4.7236	4.9404	4.1240	2.7311	1.2332		2.1876	3.8891	5.6877	6.0088	4.7868	2.3963
O9	2.3287	2.7311	4.1240	4.9404	4.7236	3.5776	1.2332	2.1876		2.3963	4.7868	6.0088	5.6877	3.8891
H10	2.1469	1.0882	2.1782	3.4203	3.8920	3.4140	2.6662	3.8891	2.3963		2.5138	4.3242	4.9822	4.2894
H11	3.3869	2.1533	1.0901	2.1620	3.4132	3.8945	4.6307	5.6877	4.7868	2.5138		2.4884	4.3135	4.9822
H12	3.8525	3.4064	2.1589	1.0905	2.1589	3.4064	5.3388	6.0088	6.0088	4.3242	2.4884		2.4884	4.3242
H13	3.3869	3.8945	3.4132	2.1620	1.0901	2.1533	4.6307	4.7868	5.6877	4.9822	4.3135	2.4884		2.5138
H14	2.1469	3.4140	3.8920	3.4203	2.1782	1.0882	2.6662	2.3963	3.8891	4.2894	4.9822	4.3242	2.5138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.519	C1	C2	H10	119.282
C1	C6	C5	118.519	C1	C6	H14	119.282
C1	N7	O8	117.508	C1	N7	O9	117.508
C2	C1	C6	122.311	C2	C1	N7	118.845
C2	C3	C4	120.164	C2	C3	H11	119.674
C3	C2	H10	122.199	C3	C4	C5	120.323
C3	C4	H12	119.839	C4	C3	H11	120.162
C4	C5	C6	120.164	C4	C5	H13	120.162
C5	C4	H12	119.839	C5	C6	H14	122.199
C6	C1	N7	118.845	C6	C5	H13	119.674
O8	N7	O9	124.984

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: PBEPBE/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	0.082
2	C	-0.103
3	C	-0.094
4	C	-0.081
5	C	-0.094
6	C	-0.103
7	N	0.298
8	O	-0.246
9	O	-0.246
10	H	0.124
11	H	0.113
12	H	0.113
13	H	0.113
14	H	0.124

<r²>	315.633
(<r²>)^1/2	17.766

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)