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	hartrees
Energy at 0K	-436.372965
Energy at 298.15K	-436.379854
Nuclear repulsion energy	410.207393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3125	5.26
2	A₁	3132	3103	9.27
3	A₁	3111	3082	0.55
4	A₁	1588	1573	2.82
5	A₁	1460	1446	11.74
6	A₁	1319	1307	271.02
7	A₁	1158	1147	0.51
8	A₁	1081	1071	40.34
9	A₁	1017	1008	6.02
10	A₁	989	980	0.07
11	A₁	841	834	37.43
12	A₁	673	667	5.99
13	A₁	382	378	0.49
14	A₂	956	947	0.00
15	A₂	826	818	0.00
16	A₂	401	398	0.00
17	A₂	54	53	0.00
18	B₁	976	967	0.26
19	B₁	924	916	3.86
20	B₁	770	763	20.02
21	B₁	687	681	60.79
22	B₁	672	666	15.61
23	B₁	428	424	0.63
24	B₁	161	159	0.57
25	B₂	3154	3125	0.15
26	B₂	3123	3094	10.65
27	B₂	1613	1599	18.09
28	B₂	1549	1535	183.33
29	B₂	1444	1431	0.72
30	B₂	1365	1352	9.96
31	B₂	1284	1272	0.82
32	B₂	1149	1139	0.08
33	B₂	1066	1056	12.42
34	B₂	604	598	0.01
35	B₂	512	508	0.92
36	B₂	249	246	0.95

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.223	-0.432
C3	1.215	-1.828
C4	0.000	-2.525
C5	-1.215	-1.828
C6	-1.223	-0.432
N7	0.000	1.731
O8	-1.095	2.299
O9	1.095	2.299
H10	2.148	0.146
H11	2.161	-2.374
H12	0.000	-3.618
H13	-2.161	-2.374
H14	-2.148	0.146

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3963	2.4004	2.7669	2.4004	1.3963	1.4891	2.3309	2.3309	2.1496	3.3929	3.8592	3.3929	2.1496
C2	1.3963		1.3970	2.4251	2.8105	2.4468	2.4842	3.5822	2.7335	1.0900	2.1571	3.4130	3.9023	3.4201
C3	2.4004	1.3970		1.4010	2.4306	2.8105	3.7608	4.7302	4.1292	2.1839	1.0918	2.1629	3.4202	3.8999
C4	2.7669	2.4251	1.4010		1.4010	2.4251	4.2560	4.9472	4.9472	3.4279	2.1663	1.0922	2.1663	3.4279
C5	2.4004	2.8105	2.4306	1.4010		1.3970	3.7608	4.1292	4.7302	3.8999	3.4202	2.1629	1.0918	2.1839
C6	1.3963	2.4468	2.8105	2.4251	1.3970		2.4842	2.7335	3.5822	3.4201	3.9023	3.4130	2.1571	1.0900
N7	1.4891	2.4842	3.7608	4.2560	3.7608	2.4842		1.2340	1.2340	2.6686	4.6388	5.3482	4.6388	2.6686
O8	2.3309	3.5822	4.7302	4.9472	4.1292	2.7335	1.2340		2.1905	3.8922	5.6958	6.0172	4.7931	2.3960
O9	2.3309	2.7335	4.1292	4.9472	4.7302	3.5822	1.2340	2.1905		2.3960	4.7931	6.0172	5.6958	3.8922
H10	2.1496	1.0900	2.1839	3.4279	3.8999	3.4201	2.6686	3.8922	2.3960		2.5206	4.3336	4.9917	4.2951
H11	3.3929	2.1571	1.0918	2.1663	3.4202	3.9023	4.6388	5.6958	4.7931	2.5206		2.4933	4.3220	4.9917
H12	3.8592	3.4130	2.1629	1.0922	2.1629	3.4130	5.3482	6.0172	6.0172	4.3336	2.4933		2.4933	4.3336
H13	3.3929	3.9023	3.4202	2.1663	1.0918	2.1571	4.6388	4.7931	5.6958	4.9917	4.3220	2.4933		2.5206
H14	2.1496	3.4201	3.8999	3.4279	2.1839	1.0900	2.6686	2.3960	3.8922	4.2951	4.9917	4.3336	2.5206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.483	C1	C2	H10	119.163
C1	C6	C5	118.483	C1	C6	H14	119.163
C1	N7	O8	117.431	C1	N7	O9	117.431
C2	C1	C6	122.371	C2	C1	N7	118.815
C2	C3	C4	120.165	C2	C3	H11	119.653
C3	C2	H10	122.354	C3	C4	C5	120.333
C3	C4	H12	119.834	C4	C3	H11	120.182
C4	C5	C6	120.165	C4	C5	H13	120.182
C5	C4	H12	119.834	C5	C6	H14	122.354
C6	C1	N7	118.815	C6	C5	H13	119.653
O8	N7	O9	125.139

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: PBEPBE/6-311G**

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	0.125
2	C	-0.050
3	C	-0.106
4	C	-0.066
5	C	-0.106
6	C	-0.050
7	N	0.123
8	O	-0.238
9	O	-0.238
10	H	0.135
11	H	0.112
12	H	0.111
13	H	0.112
14	H	0.135

<r²>	316.433
(<r²>)^1/2	17.789

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)