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	hartrees
Energy at 0K	-436.551643
Energy at 298.15K	-436.543855
HF Energy	-436.781888
Nuclear repulsion energy	412.755048

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3125	3.67
2	A₁	3205	3093	10.24
3	A₁	3183	3071	0.70
4	A₁	1628	1571	3.05
5	A₁	1509	1456	11.45
6	A₁	1395	1347	255.52
7	A₁	1195	1154	1.78
8	A₁	1123	1084	31.21
9	A₁	1043	1006	4.39
10	A₁	1017	981	0.19
11	A₁	867	836	33.87
12	A₁	694	670	9.64
13	A₁	398	384	1.28
14	A₂	978	944	0.00
15	A₂	866	836	0.00
16	A₂	420	405	0.00
17	A₂	64	62	0.00
18	B₁	1010	975	0.57
19	B₁	970	936	2.42
20	B₁	830	801	5.14
21	B₁	729	704	61.81
22	B₁	699	674	3.50
23	B₁	454	438	0.04
24	B₁	173	167	1.08
25	B₂	3238	3125	0.33
26	B₂	3196	3084	10.67
27	B₂	1664	1606	81.15
28	B₂	1616	1559	140.86
29	B₂	1487	1435	1.23
30	B₂	1358	1311	9.65
31	B₂	1329	1283	1.00
32	B₂	1184	1143	0.16
33	B₂	1098	1059	7.63
34	B₂	622	600	0.04
35	B₂	528	509	1.22
36	B₂	260	250	1.07

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.218	-0.427
C3	1.210	-1.818
C4	0.000	-2.511
C5	-1.210	-1.818
C6	-1.218	-0.427
N7	0.000	1.718
O8	-1.085	2.285
O9	1.085	2.285
H10	2.137	0.143
H11	2.149	-2.360
H12	0.000	-3.596
H13	-2.149	-2.360
H14	-2.137	0.143

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3901	2.3896	2.7540	2.3896	1.3901	1.4749	2.3124	2.3124	2.1388	3.3751	3.8388	3.3751	2.1388
C2	1.3901		1.3906	2.4138	2.7978	2.4359	2.4666	3.5580	2.7154	1.0813	2.1450	3.3947	3.8820	3.4026
C3	2.3896	1.3906		1.3944	2.4196	2.7978	3.7368	4.7009	4.1046	2.1690	1.0842	2.1507	3.4022	3.8787
C4	2.7540	2.4138	1.3944		1.3944	2.4138	4.2289	4.9173	4.9173	3.4075	2.1543	1.0848	2.1543	3.4075
C5	2.3896	2.7978	2.4196	1.3944		1.3906	3.7368	4.1046	4.7009	3.8787	3.4022	2.1507	1.0842	2.1690
C6	1.3901	2.4359	2.7978	2.4138	1.3906		2.4666	2.7154	3.5580	3.4026	3.8820	3.3947	2.1450	1.0813
N7	1.4749	2.4666	3.7368	4.2289	3.7368	2.4666		1.2243	1.2243	2.6540	4.6090	5.3137	4.6090	2.6540
O8	2.3124	3.5580	4.7009	4.9173	4.1046	2.7154	1.2243		2.1701	3.8685	5.6596	5.9801	4.7649	2.3858
O9	2.3124	2.7154	4.1046	4.9173	4.7009	3.5580	1.2243	2.1701		2.3858	4.7649	5.9801	5.6596	3.8685
H10	2.1388	1.0813	2.1690	3.4075	3.8787	3.4026	2.6540	3.8685	2.3858		2.5030	4.3066	4.9629	4.2731
H11	3.3751	2.1450	1.0842	2.1543	3.4022	3.8820	4.6090	5.6596	4.7649	2.5030		2.4792	4.2979	4.9629
H12	3.8388	3.3947	2.1507	1.0848	2.1507	3.3947	5.3137	5.9801	5.9801	4.3066	2.4792		2.4792	4.3066
H13	3.3751	3.8820	3.4022	2.1543	1.0842	2.1450	4.6090	4.7649	5.6596	4.9629	4.2979	2.4792		2.5030
H14	2.1388	3.4026	3.8787	3.4075	2.1690	1.0813	2.6540	2.3858	3.8685	4.2731	4.9629	4.3066	2.5030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.698	C1	C2	H10	119.469
C1	C6	C5	118.698	C1	C6	H14	119.469
C1	N7	O8	117.252	C1	N7	O9	117.252
C2	C1	C6	122.017	C2	C1	N7	118.991
C2	C3	C4	120.163	C2	C3	H11	119.649
C3	C2	H10	121.833	C3	C4	C5	120.260
C3	C4	H12	119.870	C4	C3	H11	120.187
C4	C5	C6	120.163	C4	C5	H13	120.187
C5	C4	H12	119.870	C5	C6	H14	121.833
C6	C1	N7	118.991	C6	C5	H13	119.649
O8	N7	O9	125.495

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: G4

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	0.335
2	C	-0.171
3	C	-0.095
4	C	-0.102
5	C	-0.095
6	C	-0.171
7	N	0.385
8	O	-0.360
9	O	-0.360
10	H	0.145
11	H	0.116
12	H	0.114
13	H	0.116
14	H	0.145

<r²>	312.532
(<r²>)^1/2	17.679

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: G4

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)