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	hartrees
Energy at 0K	-78.449697
Energy at 298.15K	-78.456753
Nuclear repulsion energy	206.858720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3133	8.39
2	A₁	3241	3104	17.12
3	A₁	3204	3068	0.93
4	A₁	1656	1586	11.52
5	A₁	1511	1446	3.62
6	A₁	1323	1266	261.22
7	A₁	1207	1156	7.43
8	A₁	1133	1085	18.91
9	A₁	1046	1001	3.31
10	A₁	996	953	0.15
11	A₁	813	778	20.40
12	A₁	662	634	16.54
13	A₁	396	379	1.86
14	A₂	1056	1011	0.00
15	A₂	906	867	0.00
16	A₂	411	393	0.00
17	A₂	64	62	0.00
18	B₁	1066	1021	0.50
19	B₁	1013	970	9.57
20	B₁	825	790	81.66
21	B₁	705	675	61.28
22	B₁	680	651	6.48
23	B₁	451	432	0.28
24	B₁	173	165	1.27
25	B₂	3270	3131	0.21
26	B₂	3225	3088	17.26
27	B₂	1676	1605	1.47
28	B₂	1526	1461	157.51
29	B₂	1478	1416	11.95
30	B₂	1427	1367	20.77
31	B₂	1346	1289	0.02
32	B₂	1189	1139	0.16
33	B₂	1116	1069	13.57
34	B₂	600	575	0.06
35	B₂	509	488	0.86
36	B₂	254	243	1.73

Atom	y (Å)	z (Å)
C1	0.000	0.246
C2	1.245	-0.431
C3	1.233	-1.847
C4	0.000	-2.553
C5	-1.233	-1.847
C6	-1.245	-0.431
N7	0.000	1.726
O8	-1.128	2.328
O9	1.128	2.328
H10	2.173	0.137
H11	2.178	-2.393
H12	0.000	-3.645
H13	-2.178	-2.393
H14	-2.173	0.137

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.4167	2.4290	2.7991	2.4290	1.4167	1.4808	2.3688	2.3688	2.1753	3.4212	3.8908	3.4212	2.1753
C2	1.4167		1.4160	2.4602	2.8537	2.4891	2.4908	3.6394	2.7621	1.0884	2.1723	3.4465	3.9447	3.4641
C3	2.4290	1.4160		1.4211	2.4662	2.8537	3.7803	4.7970	4.1769	2.1957	1.0910	2.1802	3.4544	3.9417
C4	2.7991	2.4602	1.4211		1.4211	2.4602	4.2799	5.0106	5.0106	3.4585	2.1838	1.0917	2.1838	3.4585
C5	2.4290	2.8537	2.4662	1.4211		1.4160	3.7803	4.1769	4.7970	3.9417	3.4544	2.1802	1.0910	2.1957
C6	1.4167	2.4891	2.8537	2.4602	1.4160		2.4908	2.7621	3.6394	3.4641	3.9447	3.4465	2.1723	1.0884
N7	1.4808	2.4908	3.7803	4.2799	3.7803	2.4908		1.2788	1.2788	2.6917	4.6595	5.3716	4.6595	2.6917
O8	2.3688	3.6394	4.7970	5.0106	4.1769	2.7621	1.2788		2.2563	3.9618	5.7637	6.0792	4.8365	2.4273
O9	2.3688	2.7621	4.1769	5.0106	4.7970	3.6394	1.2788	2.2563		2.4273	4.8365	6.0792	5.7637	3.9618
H10	2.1753	1.0884	2.1957	3.4585	3.9417	3.4641	2.6917	3.9618	2.4273		2.5301	4.3621	5.0328	4.3453
H11	3.4212	2.1723	1.0910	2.1838	3.4544	3.9447	4.6595	5.7637	4.8365	2.5301		2.5123	4.3559	5.0328
H12	3.8908	3.4465	2.1802	1.0917	2.1802	3.4465	5.3716	6.0792	6.0792	4.3621	2.5123		2.5123	4.3621
H13	3.4212	3.9447	3.4544	2.1838	1.0910	2.1723	4.6595	4.8365	5.7637	5.0328	4.3559	2.5123		2.5301
H14	2.1753	3.4641	3.9417	3.4585	2.1957	1.0884	2.6917	2.4273	3.9618	4.3453	5.0328	4.3621	2.5301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.077	C1	C2	H10	119.967
C1	C6	C5	118.077	C1	C6	H14	119.967
C1	N7	O8	118.086	C1	N7	O9	118.086
C2	C1	C6	122.922	C2	C1	N7	118.539
C2	C3	C4	120.266	C2	C3	H11	119.545
C3	C2	H10	121.955	C3	C4	C5	120.391
C3	C4	H12	119.804	C4	C3	H11	120.189
C4	C5	C6	120.266	C4	C5	H13	120.189
C5	C4	H12	119.804	C5	C6	H14	121.955
C6	C1	N7	118.539	C6	C5	H13	119.545
O8	N7	O9	123.828

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/CEP-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	-0.023
2	C	-0.210
3	C	-0.294
4	C	-0.219
5	C	-0.294
6	C	-0.210
7	N	0.000
8	O	-0.122
9	O	-0.122
10	H	0.325
11	H	0.282
12	H	0.276
13	H	0.282
14	H	0.325

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/CEP-31G

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)