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	hartrees
Energy at 0K	-436.489615
Energy at 298.15K	-436.496491
HF Energy	-436.489615
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3132	2.56
2	A₁	3159	3097	21.83
3	A₁	3136	3074	0.93
4	A₁	1607	1576	3.75
5	A₁	1491	1462	8.67
6	A₁	1337	1311	281.96
7	A₁	1181	1158	2.64
8	A₁	1096	1074	36.79
9	A₁	1029	1008	3.69
10	A₁	1001	982	0.32
11	A₁	841	824	33.60
12	A₁	680	667	7.92
13	A₁	386	379	0.68
14	A₂	948	930	0.00
15	A₂	827	811	0.00
16	A₂	405	397	0.00
17	A₂	53	52	0.00
18	B₁	973	954	0.30
19	B₁	926	908	3.23
20	B₁	782	767	10.08
21	B₁	694	680	63.05
22	B₁	671	658	7.16
23	B₁	435	427	0.11
24	B₁	161	158	0.95
25	B₂	3194	3132	0.40
26	B₂	3149	3087	18.66
27	B₂	1629	1597	20.70
28	B₂	1569	1539	162.61
29	B₂	1470	1442	0.24
30	B₂	1374	1347	9.07
31	B₂	1312	1287	0.81
32	B₂	1173	1150	0.04
33	B₂	1085	1063	8.02
34	B₂	614	602	0.02
35	B₂	517	506	0.85
36	B₂	251	246	1.02

Atom	y (Å)	z (Å)
C1	0.000	0.245
C2	1.225	-0.431
C3	1.217	-1.829
C4	0.000	-2.528
C5	-1.217	-1.829
C6	-1.225	-0.431
N7	0.000	1.727
O8	-1.096	2.301
O9	1.096	2.301
H10	2.151	0.139
H11	2.161	-2.373
H12	0.000	-3.618
H13	-2.161	-2.373
H14	-2.151	0.139

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3992	2.4049	2.7731	2.4049	1.3992	1.4821	2.3293	2.3293	2.1533	3.3952	3.8636	3.3952	2.1533
C2	1.3992		1.3983	2.4285	2.8137	2.4500	2.4817	3.5845	2.7345	1.0870	2.1562	3.4147	3.9038	3.4234
C3	2.4049	1.3983		1.4030	2.4333	2.8137	3.7590	4.7333	4.1315	2.1784	1.0901	2.1636	3.4215	3.9002
C4	2.7731	2.4285	1.4030		1.4030	2.4285	4.2553	4.9513	4.9513	3.4258	2.1668	1.0905	2.1668	3.4258
C5	2.4049	2.8137	2.4333	1.4030		1.3983	3.7590	4.1315	4.7333	3.9002	3.4215	2.1636	1.0901	2.1784
C6	1.3992	2.4500	2.8137	2.4285	1.3983		2.4817	2.7345	3.5845	3.4234	3.9038	3.4147	2.1562	1.0870
N7	1.4821	2.4817	3.7590	4.2553	3.7590	2.4817		1.2370	1.2370	2.6738	4.6353	5.3458	4.6353	2.6738
O8	2.3293	3.5845	4.7333	4.9513	4.1315	2.7345	1.2370		2.1923	3.9007	5.6969	6.0196	4.7936	2.4053
O9	2.3293	2.7345	4.1315	4.9513	4.7333	3.5845	1.2370	2.1923		2.4053	4.7936	6.0196	5.6969	3.9007
H10	2.1533	1.0870	2.1784	3.4258	3.9002	3.4234	2.6738	3.9007	2.4053		2.5119	4.3291	4.9903	4.3014
H11	3.3952	2.1562	1.0901	2.1668	3.4215	3.9038	4.6353	5.6969	4.7936	2.5119		2.4943	4.3226	4.9903
H12	3.8636	3.4147	2.1636	1.0905	2.1636	3.4147	5.3458	6.0196	6.0196	4.3291	2.4943		2.4943	4.3291
H13	3.3952	3.9038	3.4215	2.1668	1.0901	2.1562	4.6353	4.7936	5.6969	4.9903	4.3226	2.4943		2.5119
H14	2.1533	3.4234	3.9002	3.4258	2.1784	1.0870	2.6738	2.4053	3.9007	4.3014	4.9903	4.3291	2.5119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.576	C1	C2	H10	119.546
C1	C6	C5	118.576	C1	C6	H14	119.546
C1	N7	O8	117.882	C1	N7	O9	117.882
C2	C1	C6	122.133	C2	C1	N7	118.933
C2	C3	C4	120.246	C2	C3	H11	119.572
C3	C2	H10	121.878	C3	C4	C5	120.223
C3	C4	H12	119.888	C4	C3	H11	120.182
C4	C5	C6	120.246	C4	C5	H13	120.182
C5	C4	H12	119.888	C5	C6	H14	121.878
C6	C1	N7	118.933	C6	C5	H13	119.572
O8	N7	O9	124.236

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B97D3/6-31G*

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	0.267
2	C	-0.152
3	C	-0.145
4	C	-0.114
5	C	-0.145
6	C	-0.152
7	N	0.358
8	O	-0.375
9	O	-0.375
10	H	0.186
11	H	0.155
12	H	0.153
13	H	0.155
14	H	0.186

<r²>	316.169
(<r²>)^1/2	17.781

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)