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	hartrees
Energy at 0K	-434.317358
Energy at 298.15K	-434.324566
Nuclear repulsion energy	408.803268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3148	4.49
2	A₁	3227	3114	7.50
3	A₁	3204	3092	0.63
4	A₁	1623	1566	5.21
5	A₁	1530	1477	10.99
6	A₁	1234	1190	5.50
7	A₁	1193	1151	206.21
8	A₁	1107	1069	0.67
9	A₁	1055	1018	8.06
10	A₁	1034	998	0.31
11	A₁	793	765	10.05
12	A₁	679	655	16.78
13	A₁	406	391	2.84
14	A₂	1048	1011	0.00
15	A₂	894	863	0.00
16	A₂	442	427	0.00
17	A₂	86	83	0.00
18	B₁	1068	1031	2.89
19	B₁	1011	975	6.53
20	B₁	819	790	30.96
21	B₁	734	709	44.68
22	B₁	665	642	34.10
23	B₁	459	443	0.29
24	B₁	184	177	0.57
25	B₂	3262	3147	1.36
26	B₂	3217	3104	8.19
27	B₂	1633	1576	0.41
28	B₂	1517	1464	21.95
29	B₂	1379	1331	29.95
30	B₂	1350	1303	11.78
31	B₂	1338	1291	44.27
32	B₂	1230	1187	0.02
33	B₂	1113	1074	15.79
34	B₂	652	629	0.05
35	B₂	499	481	1.10
36	B₂	261	252	2.12

Atom	y (Å)	z (Å)
C1	0.000	0.244
C2	1.217	-0.430
C3	1.213	-1.823
C4	0.000	-2.519
C5	-1.213	-1.823
C6	-1.217	-0.430
N7	0.000	1.710
O8	-1.142	2.297
O9	1.142	2.297
H10	2.128	0.149
H11	2.152	-2.363
H12	0.000	-3.602
H13	-2.152	-2.363
H14	-2.128	0.149

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3909	2.3967	2.7631	2.3967	1.3909	1.4656	2.3486	2.3486	2.1298	3.3807	3.8466	3.3807	2.1298
C2	1.3909		1.3926	2.4172	2.8006	2.4330	2.4615	3.6050	2.7277	1.0798	2.1476	3.3976	3.8836	3.3941
C3	2.3967	1.3926		1.3989	2.4267	2.8006	3.7351	4.7450	4.1199	2.1737	1.0829	2.1539	3.4081	3.8796
C4	2.7631	2.4172	1.3989		1.3989	2.4172	4.2287	4.9490	4.9490	3.4127	2.1573	1.0835	2.1573	3.4127
C5	2.3967	2.8006	2.4267	1.3989		1.3926	3.7351	4.1199	4.7450	3.8796	3.4081	2.1539	1.0829	2.1737
C6	1.3909	2.4330	2.8006	2.4172	1.3926		2.4615	2.7277	3.6050	3.3941	3.8836	3.3976	2.1476	1.0798
N7	1.4656	2.4615	3.7351	4.2287	3.7351	2.4615		1.2837	1.2837	2.6386	4.6066	5.3122	4.6066	2.6386
O8	2.3486	3.6050	4.7450	4.9490	4.1199	2.7277	1.2837		2.2835	3.9116	5.7063	6.0085	4.7681	2.3628
O9	2.3486	2.7277	4.1199	4.9490	4.7450	3.6050	1.2837	2.2835		2.3628	4.7681	6.0085	5.7063	3.9116
H10	2.1298	1.0798	2.1737	3.4127	3.8796	3.3941	2.6386	3.9116	2.3628		2.5128	4.3131	4.9625	4.2554
H11	3.3807	2.1476	1.0829	2.1573	3.4081	3.8836	4.6066	5.7063	4.7681	2.5128		2.4829	4.3033	4.9625
H12	3.8466	3.3976	2.1539	1.0835	2.1539	3.3976	5.3122	6.0085	6.0085	4.3131	2.4829		2.4829	4.3131
H13	3.3807	3.8836	3.4081	2.1573	1.0829	2.1476	4.6066	4.7681	5.7063	4.9625	4.3033	2.4829		2.5128
H14	2.1298	3.3941	3.8796	3.4127	2.1737	1.0798	2.6386	2.3628	3.9116	4.2554	4.9625	4.3131	2.5128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.867	C1	C2	H10	118.551
C1	C6	C5	118.867	C1	C6	H14	118.551
C1	N7	O8	117.199	C1	N7	O9	117.199
C2	C1	C6	122.004	C2	C1	N7	118.998
C2	C3	C4	119.977	C2	C3	H11	119.819
C3	C2	H10	122.582	C3	C4	C5	120.308
C3	C4	H12	119.846	C4	C3	H11	120.204
C4	C5	C6	119.977	C4	C5	H13	120.204
C5	C4	H12	119.846	C5	C6	H14	122.582
C6	C1	N7	118.998	C6	C5	H13	119.819
O8	N7	O9	125.602

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B3LYP/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	0.299
2	C	-0.173
3	C	-0.188
4	C	-0.169
5	C	-0.188
6	C	-0.173
7	N	0.080
8	O	-0.289
9	O	-0.289
10	H	0.235
11	H	0.207
12	H	0.206
13	H	0.207
14	H	0.235

<r²>	316.126
(<r²>)^1/2	17.780

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)