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	hartrees
Energy at 0K	-436.459456
Energy at 298.15K	-436.466631
Nuclear repulsion energy	411.012471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3125	6.60
2	A₁	3254	3103	9.48
3	A₁	3229	3079	0.95
4	A₁	1666	1588	8.74
5	A₁	1535	1463	5.30
6	A₁	1327	1265	252.63
7	A₁	1222	1165	8.71
8	A₁	1146	1093	17.26
9	A₁	1059	1010	7.31
10	A₁	1037	989	0.09
11	A₁	843	804	19.76
12	A₁	697	665	12.92
13	A₁	404	385	2.31
14	A₂	1031	983	0.00
15	A₂	886	845	0.00
16	A₂	426	406	0.00
17	A₂	68	65	0.00
18	B₁	1057	1008	0.55
19	B₁	996	950	6.56
20	B₁	818	781	37.38
21	B₁	713	680	53.85
22	B₁	701	669	19.10
23	B₁	454	433	0.33
24	B₁	176	168	1.26
25	B₂	3275	3123	0.39
26	B₂	3244	3093	12.10
27	B₂	1684	1606	0.88
28	B₂	1539	1468	108.79
29	B₂	1500	1430	54.60
30	B₂	1412	1347	14.53
31	B₂	1362	1299	0.59
32	B₂	1221	1165	0.17
33	B₂	1115	1064	10.93
34	B₂	634	605	0.07
35	B₂	530	505	1.02
36	B₂	253	241	1.94

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.220	-0.426
C3	1.212	-1.818
C4	0.000	-2.512
C5	-1.212	-1.818
C6	-1.220	-0.426
N7	0.000	1.702
O8	-1.109	2.291
O9	1.109	2.291
H10	2.138	0.144
H11	2.149	-2.359
H12	0.000	-3.596
H13	-2.149	-2.359
H14	-2.138	0.144

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3910	2.3902	2.7545	2.3902	1.3910	1.4599	2.3300	2.3300	2.1406	3.3747	3.8381	3.3747	2.1406
C2	1.3910		1.3918	2.4164	2.8015	2.4396	2.4532	3.5790	2.7200	1.0810	2.1450	3.3961	3.8844	3.4061
C3	2.3902	1.3918		1.3964	2.4232	2.8015	3.7229	4.7194	4.1108	2.1696	1.0828	2.1513	3.4043	3.8821
C4	2.7545	2.4164	1.3964		1.3964	2.4164	4.2144	4.9300	4.9300	3.4098	2.1548	1.0835	2.1548	3.4098
C5	2.3902	2.8015	2.4232	1.3964		1.3918	3.7229	4.1108	4.7194	3.8821	3.4043	2.1513	1.0828	2.1696
C6	1.3910	2.4396	2.8015	2.4164	1.3918		2.4532	2.7200	3.5790	3.4061	3.8844	3.3961	2.1450	1.0810
N7	1.4599	2.4532	3.7229	4.2144	3.7229	2.4532		1.2558	1.2558	2.6460	4.5952	5.2979	4.5952	2.6460
O8	2.3300	3.5790	4.7194	4.9300	4.1108	2.7200	1.2558		2.2178	3.8932	5.6787	5.9908	4.7659	2.3817
O9	2.3300	2.7200	4.1108	4.9300	4.7194	3.5790	1.2558	2.2178		2.3817	4.7659	5.9908	5.6787	3.8932
H10	2.1406	1.0810	2.1696	3.4098	3.8821	3.4061	2.6460	3.8932	2.3817		2.5032	4.3077	4.9649	4.2767
H11	3.3747	2.1450	1.0828	2.1548	3.4043	3.8844	4.5952	5.6787	4.7659	2.5032		2.4796	4.2988	4.9649
H12	3.8381	3.3961	2.1513	1.0835	2.1513	3.3961	5.2979	5.9908	5.9908	4.3077	2.4796		2.4796	4.3077
H13	3.3747	3.8844	3.4043	2.1548	1.0828	2.1450	4.5952	4.7659	5.6787	4.9649	4.2988	2.4796		2.5032
H14	2.1406	3.4061	3.8821	3.4098	2.1696	1.0810	2.6460	2.3817	3.8932	4.2767	4.9649	4.3077	2.5032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.391	C1	C2	H10	119.450
C1	C6	C5	118.391	C1	C6	H14	119.450
C1	N7	O8	117.988	C1	N7	O9	117.988
C2	C1	C6	122.544	C2	C1	N7	118.728
C2	C3	C4	120.147	C2	C3	H11	119.660
C3	C2	H10	122.159	C3	C4	C5	120.379
C3	C4	H12	119.810	C4	C3	H11	120.193
C4	C5	C6	120.147	C4	C5	H13	120.193
C5	C4	H12	119.810	C5	C6	H14	122.159
C6	C1	N7	118.728	C6	C5	H13	119.660
O8	N7	O9	124.023

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/6-31G

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	0.275
2	C	-0.114
3	C	-0.177
4	C	-0.120
5	C	-0.177
6	C	-0.114
7	N	0.046
8	O	-0.288
9	O	-0.288
10	H	0.216
11	H	0.176
12	H	0.173
13	H	0.176
14	H	0.216

<r²>	314.214
(<r²>)^1/2	17.726

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)