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	hartrees
Energy at 0K	-436.270929
Energy at 298.15K	-436.277819
Nuclear repulsion energy	409.566568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3130	4.50
2	A₁	3148	3105	9.97
3	A₁	3127	3084	0.50
4	A₁	1599	1577	3.23
5	A₁	1469	1449	9.79
6	A₁	1336	1318	266.97
7	A₁	1163	1147	0.78
8	A₁	1090	1075	37.21
9	A₁	1021	1007	5.53
10	A₁	989	975	0.09
11	A₁	834	822	32.78
12	A₁	672	663	8.17
13	A₁	385	380	0.84
14	A₂	948	935	0.00
15	A₂	827	815	0.00
16	A₂	404	399	0.00
17	A₂	64	63	0.00
18	B₁	971	957	0.24
19	B₁	923	910	3.16
20	B₁	779	769	11.03
21	B₁	690	680	62.57
22	B₁	671	661	3.87
23	B₁	433	427	0.12
24	B₁	164	162	0.84
25	B₂	3173	3130	0.16
26	B₂	3139	3096	10.51
27	B₂	1625	1603	23.57
28	B₂	1570	1548	151.52
29	B₂	1453	1433	1.04
30	B₂	1382	1363	8.65
31	B₂	1286	1268	1.04
32	B₂	1154	1138	0.03
33	B₂	1069	1055	10.46
34	B₂	603	595	0.01
35	B₂	513	506	0.84
36	B₂	250	247	1.06

Atom	y (Å)	z (Å)
C1	0.000	0.244
C2	1.227	-0.429
C3	1.218	-1.829
C4	0.000	-2.527
C5	-1.218	-1.829
C6	-1.227	-0.429
N7	0.000	1.726
O8	-1.101	2.299
O9	1.101	2.299
H10	2.151	0.150
H11	2.165	-2.376
H12	0.000	-3.621
H13	-2.165	-2.376
H14	-2.151	0.150

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3994	2.4043	2.7713	2.4043	1.3994	1.4818	2.3315	2.3315	2.1533	3.3985	3.8651	3.3985	2.1533
C2	1.3994		1.3994	2.4300	2.8168	2.4532	2.4799	3.5865	2.7318	1.0914	2.1606	3.4191	3.9102	3.4273
C3	2.4043	1.3994		1.4039	2.4359	2.8168	3.7576	4.7349	4.1300	2.1881	1.0934	2.1668	3.4267	3.9075
C4	2.7713	2.4300	1.4039		1.4039	2.4300	4.2531	4.9505	4.9505	3.4346	2.1701	1.0938	2.1701	3.4346
C5	2.4043	2.8168	2.4359	1.4039		1.3994	3.7576	4.1300	4.7349	3.9075	3.4267	2.1668	1.0934	2.1881
C6	1.3994	2.4532	2.8168	2.4300	1.3994		2.4799	2.7318	3.5865	3.4273	3.9102	3.4191	2.1606	1.0914
N7	1.4818	2.4799	3.7576	4.2531	3.7576	2.4799		1.2412	1.2412	2.6666	4.6378	5.3469	4.6378	2.6666
O8	2.3315	3.5865	4.7349	4.9505	4.1300	2.7318	1.2412		2.2014	3.8980	5.7027	6.0219	4.7947	2.3923
O9	2.3315	2.7318	4.1300	4.9505	4.7349	3.5865	1.2412	2.2014		2.3923	4.7947	6.0219	5.7027	3.8980
H10	2.1533	1.0914	2.1881	3.4346	3.9075	3.4273	2.6666	3.8980	2.3923		2.5259	4.3416	5.0009	4.3026
H11	3.3985	2.1606	1.0934	2.1701	3.4267	3.9102	4.6378	5.7027	4.7947	2.5259		2.4974	4.3296	5.0009
H12	3.8651	3.4191	2.1668	1.0938	2.1668	3.4191	5.3469	6.0219	6.0219	4.3416	2.4974		2.4974	4.3416
H13	3.3985	3.9102	3.4267	2.1701	1.0934	2.1606	4.6378	4.7947	5.7027	5.0009	4.3296	2.4974		2.5259
H14	2.1533	3.4273	3.9075	3.4346	2.1881	1.0914	2.6666	2.3923	3.8980	4.3026	5.0009	4.3416	2.5259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.419	C1	C2	H10	119.144
C1	C6	C5	118.419	C1	C6	H14	119.144
C1	N7	O8	117.523	C1	N7	O9	117.523
C2	C1	C6	122.454	C2	C1	N7	118.773
C2	C3	C4	120.181	C2	C3	H11	119.652
C3	C2	H10	122.437	C3	C4	C5	120.346
C3	C4	H12	119.827	C4	C3	H11	120.167
C4	C5	C6	120.181	C4	C5	H13	120.167
C5	C4	H12	119.827	C5	C6	H14	122.437
C6	C1	N7	118.773	C6	C5	H13	119.652
O8	N7	O9	124.954

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: PBEPBE/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	0.237
2	C	-0.097
3	C	-0.112
4	C	-0.077
5	C	-0.112
6	C	-0.097
7	N	0.346
8	O	-0.363
9	O	-0.363
10	H	0.144
11	H	0.118
12	H	0.115
13	H	0.118
14	H	0.144

<r²>	316.362
(<r²>)^1/2	17.787

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)