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	hartrees
Energy at 0K	-436.928893
Energy at 298.15K	-436.936015
HF Energy	-436.928893
Nuclear repulsion energy	413.272507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3109	4.82
2	A₁	3201	3081	8.09
3	A₁	3180	3061	0.67
4	A₁	1631	1570	3.12
5	A₁	1517	1460	10.51
6	A₁	1377	1326	279.07
7	A₁	1198	1153	2.96
8	A₁	1121	1079	33.50
9	A₁	1046	1007	6.25
10	A₁	1025	986	0.23
11	A₁	871	839	35.93
12	A₁	698	672	8.86
13	A₁	396	381	1.03
14	A₂	1007	969	0.00
15	A₂	862	830	0.00
16	A₂	420	404	0.00
17	A₂	52	50	0.00
18	B₁	1025	987	0.15
19	B₁	974	937	3.46
20	B₁	820	789	9.79
21	B₁	726	699	76.57
22	B₁	697	671	10.68
23	B₁	450	433	0.57
24	B₁	170	164	0.94
25	B₂	3229	3108	0.45
26	B₂	3193	3073	9.06
27	B₂	1654	1592	30.01
28	B₂	1588	1528	240.61
29	B₂	1494	1438	0.08
30	B₂	1354	1303	12.86
31	B₂	1344	1294	0.33
32	B₂	1187	1142	0.59
33	B₂	1102	1061	8.36
34	B₂	629	605	0.04
35	B₂	527	507	1.26
36	B₂	257	247	0.88

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.215	-0.430
C3	1.206	-1.818
C4	0.000	-2.510
C5	-1.206	-1.818
C6	-1.215	-0.430
N7	0.000	1.713
O8	-1.080	2.290
O9	1.080	2.290
H10	2.135	0.133
H11	2.143	-2.358
H12	0.000	-3.592
H13	-2.143	-2.358
H14	-2.135	0.133

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3881	2.3857	2.7507	2.3857	1.3881	1.4724	2.3170	2.3170	2.1375	3.3682	3.8321	3.3682	2.1375
C2	1.3881		1.3875	2.4089	2.7909	2.4305	2.4637	3.5596	2.7238	1.0781	2.1394	3.3869	3.8722	3.3970
C3	2.3857	1.3875		1.3910	2.4127	2.7909	3.7310	4.7015	4.1098	2.1600	1.0813	2.1452	3.3927	3.8687
C4	2.7507	2.4089	1.3910		1.3910	2.4089	4.2231	4.9204	4.9204	3.3973	2.1484	1.0814	2.1484	3.3973
C5	2.3857	2.7909	2.4127	1.3910		1.3875	3.7310	4.1098	4.7015	3.8687	3.3927	2.1452	1.0813	2.1600
C6	1.3881	2.4305	2.7909	2.4089	1.3875		2.4637	2.7238	3.5596	3.3970	3.8722	3.3869	2.1394	1.0781
N7	1.4724	2.4637	3.7310	4.2231	3.7310	2.4637		1.2249	1.2249	2.6561	4.6005	5.3045	4.6005	2.6561
O8	2.3170	3.5596	4.7015	4.9204	4.1098	2.7238	1.2249		2.1606	3.8720	5.6565	5.9802	4.7681	2.4015
O9	2.3170	2.7238	4.1098	4.9204	4.7015	3.5596	1.2249	2.1606		2.4015	4.7681	5.9802	5.6565	3.8720
H10	2.1375	1.0781	2.1600	3.3973	3.8687	3.3970	2.6561	3.8720	2.4015		2.4906	4.2927	4.9500	4.2696
H11	3.3682	2.1394	1.0813	2.1484	3.3927	3.8722	4.6005	5.6565	4.7681	2.4906		2.4727	4.2860	4.9500
H12	3.8321	3.3869	2.1452	1.0814	2.1452	3.3869	5.3045	5.9802	5.9802	4.2927	2.4727		2.4727	4.2927
H13	3.3682	3.8722	3.3927	2.1484	1.0813	2.1394	4.6005	4.7681	5.6565	4.9500	4.2860	2.4727		2.4906
H14	2.1375	3.3970	3.8687	3.3973	2.1600	1.0781	2.6561	2.4015	3.8720	4.2696	4.9500	4.2927	2.4906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.528	C1	C2	H10	119.633
C1	C6	C5	118.528	C1	C6	H14	119.633
C1	N7	O8	118.119	C1	N7	O9	118.119
C2	C1	C6	122.208	C2	C1	N7	118.896
C2	C3	C4	120.224	C2	C3	H11	119.610
C3	C2	H10	121.839	C3	C4	C5	120.288
C3	C4	H12	119.856	C4	C3	H11	120.166
C4	C5	C6	120.224	C4	C5	H13	120.166
C5	C4	H12	119.856	C5	C6	H14	121.839
C6	C1	N7	118.896	C6	C5	H13	119.610
O8	N7	O9	123.762

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B3LYP/Def2TZVPP

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	0.023
2	C	-0.134
3	C	-0.101
4	C	-0.117
5	C	-0.101
6	C	-0.134
7	N	0.420
8	O	-0.307
9	O	-0.307
10	H	0.167
11	H	0.141
12	H	0.140
13	H	0.141
14	H	0.167

<r²>	313.049
(<r²>)^1/2	17.693

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)