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	hartrees
Energy at 0K	-436.664064
Energy at 298.15K	-436.670971
Nuclear repulsion energy	407.342036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3159	3.56
2	A₁	3122	3127	14.39
3	A₁	3099	3104	0.51
4	A₁	1574	1576	2.83
5	A₁	1454	1456	8.14
6	A₁	1284	1286	252.09
7	A₁	1150	1152	1.62
8	A₁	1068	1070	33.34
9	A₁	1009	1011	5.41
10	A₁	988	989	0.28
11	A₁	821	822	35.64
12	A₁	667	668	7.08
13	A₁	378	378	0.61
14	A₂	965	967	0.00
15	A₂	834	835	0.00
16	A₂	408	409	0.00
17	A₂	63	63	0.00
18	B₁	989	991	0.12
19	B₁	935	937	1.90
20	B₁	780	781	10.20
21	B₁	687	688	53.20
22	B₁	676	677	0.00
23	B₁	437	438	0.13
24	B₁	164	164	0.78
25	B₂	3154	3159	0.01
26	B₂	3111	3116	14.12
27	B₂	1595	1598	6.62
28	B₂	1509	1512	161.79
29	B₂	1436	1439	0.12
30	B₂	1345	1347	9.68
31	B₂	1280	1282	1.12
32	B₂	1143	1144	0.02
33	B₂	1058	1060	10.74
34	B₂	606	607	0.01
35	B₂	505	506	1.01
36	B₂	248	248	0.92

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.231	-0.435
C3	1.223	-1.841
C4	0.000	-2.543
C5	-1.223	-1.841
C6	-1.231	-0.435
N7	0.000	1.741
O8	-1.105	2.316
O9	1.105	2.316
H10	2.160	0.145
H11	2.174	-2.390
H12	0.000	-3.642
H13	-2.174	-2.390
H14	-2.160	0.145

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.4053	2.4157	2.7852	2.4157	1.4053	1.4987	2.3495	2.3495	2.1625	3.4145	3.8843	3.4145	2.1625
C2	1.4053		1.4056	2.4406	2.8278	2.4621	2.5006	3.6093	2.7542	1.0957	2.1705	3.4347	3.9265	3.4407
C3	2.4157	1.4056		1.4097	2.4452	2.8278	3.7851	4.7642	4.1586	2.1964	1.0988	2.1767	3.4409	3.9229
C4	2.7852	2.4406	1.4097		1.4097	2.4406	4.2840	4.9828	4.9828	3.4485	2.1795	1.0991	2.1795	3.4485
C5	2.4157	2.8278	2.4452	1.4097		1.4056	3.7851	4.1586	4.7642	3.9229	3.4409	2.1767	1.0988	2.1964
C6	1.4053	2.4621	2.8278	2.4406	1.4056		2.5006	2.7542	3.6093	3.4407	3.9265	3.4347	2.1705	1.0957
N7	1.4987	2.5006	3.7851	4.2840	3.7851	2.5006		1.2455	1.2455	2.6859	4.6687	5.3831	4.6687	2.6859
O8	2.3495	3.6093	4.7642	4.9828	4.1586	2.7542	1.2455		2.2099	3.9210	5.7360	6.0594	4.8262	2.4137
O9	2.3495	2.7542	4.1586	4.9828	4.7642	3.6093	1.2455	2.2099		2.4137	4.8262	6.0594	5.7360	3.9210
H10	2.1625	1.0957	2.1964	3.4485	3.9229	3.4407	2.6859	3.9210	2.4137		2.5356	4.3599	5.0217	4.3206
H11	3.4145	2.1705	1.0988	2.1795	3.4409	3.9265	4.6687	5.7360	4.8262	2.5356		2.5087	4.3484	5.0217
H12	3.8843	3.4347	2.1767	1.0991	2.1767	3.4347	5.3831	6.0594	6.0594	4.3599	2.5087		2.5087	4.3599
H13	3.4145	3.9265	3.4409	2.1795	1.0988	2.1705	4.6687	4.8262	5.7360	5.0217	4.3484	2.5087		2.5356
H14	2.1625	3.4407	3.9229	3.4485	2.1964	1.0957	2.6859	2.4137	3.9210	4.3206	5.0217	4.3599	2.5356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.493	C1	C2	H10	119.164
C1	C6	C5	118.493	C1	C6	H14	119.164
C1	N7	O8	117.482	C1	N7	O9	117.482
C2	C1	C6	122.325	C2	C1	N7	118.838
C2	C3	C4	120.201	C2	C3	H11	119.652
C3	C2	H10	122.343	C3	C4	C5	120.288
C3	C4	H12	119.856	C4	C3	H11	120.148
C4	C5	C6	120.201	C4	C5	H13	120.148
C5	C4	H12	119.856	C5	C6	H14	122.343
C6	C1	N7	118.838	C6	C5	H13	119.652
O8	N7	O9	125.037

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: BLYP/cc-pVDZ

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	0.102
2	C	0.065
3	C	0.073
4	C	0.071
5	C	0.073
6	C	0.065
7	N	0.145
8	O	-0.216
9	O	-0.216
10	H	-0.026
11	H	-0.036
12	H	-0.038
13	H	-0.036
14	H	-0.026

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)