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	hartrees
Energy at 0K	-434.151173
Energy at 298.15K	-434.158416
Nuclear repulsion energy	410.648792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3131	5.79
2	A₁	3249	3108	4.23
3	A₁	3226	3086	0.52
4	A₁	1639	1568	4.20
5	A₁	1535	1468	12.51
6	A₁	1245	1192	42.51
7	A₁	1223	1170	170.48
8	A₁	1122	1074	0.00
9	A₁	1059	1014	6.96
10	A₁	1036	991	0.01
11	A₁	803	768	11.83
12	A₁	678	648	16.26
13	A₁	414	396	2.89
14	A₂	1051	1005	0.00
15	A₂	897	858	0.00
16	A₂	437	418	0.00
17	A₂	86	82	0.00
18	B₁	1072	1026	2.77
19	B₁	1014	970	7.69
20	B₁	822	787	35.39
21	B₁	735	703	49.55
22	B₁	672	643	39.88
23	B₁	457	437	0.58
24	B₁	184	176	0.47
25	B₂	3271	3130	2.40
26	B₂	3239	3099	6.86
27	B₂	1652	1581	0.32
28	B₂	1518	1452	26.94
29	B₂	1401	1341	66.68
30	B₂	1371	1312	3.99
31	B₂	1361	1302	18.46
32	B₂	1230	1176	0.00
33	B₂	1125	1076	15.12
34	B₂	642	614	0.04
35	B₂	502	480	1.01
36	B₂	273	261	1.94

Atom	y (Å)	z (Å)
C1	0.000	0.244
C2	1.213	-0.425
C3	1.210	-1.814
C4	0.000	-2.507
C5	-1.210	-1.814
C6	-1.213	-0.425
N7	0.000	1.702
O8	-1.135	2.283
O9	1.135	2.283
H10	2.123	0.156
H11	2.147	-2.354
H12	0.000	-3.590
H13	-2.147	-2.354
H14	-2.123	0.156

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3854	2.3870	2.7511	2.3870	1.3854	1.4585	2.3336	2.3336	2.1246	3.3703	3.8336	3.3703	2.1246
C2	1.3854		1.3888	2.4099	2.7929	2.4265	2.4490	3.5841	2.7091	1.0793	2.1431	3.3893	3.8747	3.3863
C3	2.3870	1.3888		1.3945	2.4197	2.7929	3.7184	4.7202	4.0974	2.1712	1.0818	2.1489	3.4002	3.8713
C4	2.7511	2.4099	1.3945		1.3945	2.4099	4.2096	4.9228	4.9228	3.4059	2.1527	1.0824	2.1527	3.4059
C5	2.3870	2.7929	2.4197	1.3945		1.3888	3.7184	4.0974	4.7202	3.8713	3.4002	2.1489	1.0818	2.1712
C6	1.3854	2.4265	2.7929	2.4099	1.3888		2.4490	2.7091	3.5841	3.3863	3.8747	3.3893	2.1431	1.0793
N7	1.4585	2.4490	3.7184	4.2096	3.7184	2.4490		1.2747	1.2747	2.6262	4.5895	5.2920	4.5895	2.6262
O8	2.3336	3.5841	4.7202	4.9228	4.0974	2.7091	1.2747		2.2695	3.8903	5.6808	5.9813	4.7461	2.3451
O9	2.3336	2.7091	4.0974	4.9228	4.7202	3.5841	1.2747	2.2695		2.3451	4.7461	5.9813	5.6808	3.8903
H10	2.1246	1.0793	2.1712	3.4059	3.8713	3.3863	2.6262	3.8903	2.3451		2.5102	4.3055	4.9531	4.2455
H11	3.3703	2.1431	1.0818	2.1527	3.4002	3.8747	4.5895	5.6808	4.7461	2.5102		2.4774	4.2944	4.9531
H12	3.8336	3.3893	2.1489	1.0824	2.1489	3.3893	5.2920	5.9813	5.9813	4.3055	2.4774		2.4774	4.3055
H13	3.3703	3.8747	3.4002	2.1527	1.0818	2.1431	4.5895	4.7461	5.6808	4.9531	4.2944	2.4774		2.5102
H14	2.1246	3.3863	3.8713	3.4059	2.1712	1.0793	2.6262	2.3451	3.8903	4.2455	4.9531	4.3055	2.5102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.728	C1	C2	H10	118.553
C1	C6	C5	118.728	C1	C6	H14	118.553
C1	N7	O8	117.097	C1	N7	O9	117.097
C2	C1	C6	122.264	C2	C1	N7	118.868
C2	C3	C4	119.960	C2	C3	H11	119.813
C3	C2	H10	122.719	C3	C4	C5	120.360
C3	C4	H12	119.820	C4	C3	H11	120.227
C4	C5	C6	119.960	C4	C5	H13	120.227
C5	C4	H12	119.820	C5	C6	H14	122.719
C6	C1	N7	118.868	C6	C5	H13	119.813
O8	N7	O9	125.805

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/3-21G

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	0.285
2	C	-0.190
3	C	-0.213
4	C	-0.193
5	C	-0.213
6	C	-0.190
7	N	0.074
8	O	-0.289
9	O	-0.289
10	H	0.262
11	H	0.232
12	H	0.230
13	H	0.232
14	H	0.262

<r²>	313.285
(<r²>)^1/2	17.700

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)