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	hartrees
Energy at 0K	-436.662538
Energy at 298.15K	-436.669437
Nuclear repulsion energy	408.767199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3141	3.44
2	A₁	3125	3107	13.96
3	A₁	3102	3085	0.63
4	A₁	1562	1554	2.96
5	A₁	1460	1452	10.39
6	A₁	1288	1280	240.86
7	A₁	1163	1157	3.19
8	A₁	1071	1065	33.76
9	A₁	1011	1005	3.49
10	A₁	988	983	0.21
11	A₁	822	818	30.90
12	A₁	668	664	6.96
13	A₁	380	378	0.67
14	A₂	935	930	0.00
15	A₂	836	831	0.00
16	A₂	406	404	0.00
17	A₂	63	63	0.00
18	B₁	968	963	0.78
19	B₁	931	925	2.20
20	B₁	795	790	8.90
21	B₁	696	693	51.92
22	B₁	674	671	0.45
23	B₁	439	436	0.02
24	B₁	164	164	0.94
25	B₂	3158	3140	0.00
26	B₂	3115	3098	13.31
27	B₂	1585	1576	8.50
28	B₂	1507	1498	166.50
29	B₂	1439	1431	0.30
30	B₂	1331	1324	8.39
31	B₂	1291	1283	1.12
32	B₂	1157	1150	0.01
33	B₂	1066	1060	7.96
34	B₂	605	602	0.03
35	B₂	506	503	1.05
36	B₂	250	248	0.97

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.227	-0.434
C3	1.218	-1.834
C4	0.000	-2.533
C5	-1.218	-1.834
C6	-1.227	-0.434
N7	0.000	1.732
O8	-1.103	2.309
O9	1.103	2.309
H10	2.150	0.141
H11	2.164	-2.379
H12	0.000	-3.625
H13	-2.164	-2.379
H14	-2.150	0.141

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.4005	2.4074	2.7752	2.4074	1.4005	1.4905	2.3425	2.3425	2.1525	3.3988	3.8666	3.3988	2.1525
C2	1.4005		1.4004	2.4314	2.8177	2.4533	2.4895	3.5983	2.7453	1.0879	2.1592	3.4184	3.9087	3.4254
C3	2.4074	1.4004		1.4046	2.4367	2.8177	3.7691	4.7489	4.1446	2.1842	1.0910	2.1656	3.4255	3.9051
C4	2.7752	2.4314	1.4046		1.4046	2.4314	4.2657	4.9658	4.9658	3.4315	2.1690	1.0914	2.1690	3.4315
C5	2.4074	2.8177	2.4367	1.4046		1.4004	3.7691	4.1446	4.7489	3.9051	3.4255	2.1656	1.0910	2.1842
C6	1.4005	2.4533	2.8177	2.4314	1.4004		2.4895	2.7453	3.5983	3.4254	3.9087	3.4184	2.1592	1.0879
N7	1.4905	2.4895	3.7691	4.2657	3.7691	2.4895		1.2443	1.2443	2.6750	4.6462	5.3571	4.6462	2.6750
O8	2.3425	3.5983	4.7489	4.9658	4.1446	2.7453	1.2443		2.2056	3.9090	5.7136	6.0349	4.8064	2.4073
O9	2.3425	2.7453	4.1446	4.9658	4.7489	3.5983	1.2443	2.2056		2.4073	4.8064	6.0349	5.7136	3.9090
H10	2.1525	1.0879	2.1842	3.4315	3.9051	3.4254	2.6750	3.9090	2.4073		2.5204	4.3364	4.9961	4.3004
H11	3.3988	2.1592	1.0910	2.1690	3.4255	3.9087	4.6462	5.7136	4.8064	2.5204		2.4964	4.3271	4.9961
H12	3.8666	3.4184	2.1656	1.0914	2.1656	3.4184	5.3571	6.0349	6.0349	4.3364	2.4964		2.4964	4.3364
H13	3.3988	3.9087	3.4255	2.1690	1.0910	2.1592	4.6462	4.8064	5.7136	4.9961	4.3271	2.4964		2.5204
H14	2.1525	3.4254	3.9051	3.4315	2.1842	1.0879	2.6750	2.4073	3.9090	4.3004	4.9961	4.3364	2.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.517	C1	C2	H10	119.237
C1	C6	C5	118.517	C1	C6	H14	119.237
C1	N7	O8	117.585	C1	N7	O9	117.585
C2	C1	C6	122.291	C2	C1	N7	118.854
C2	C3	C4	120.177	C2	C3	H11	119.628
C3	C2	H10	122.246	C3	C4	C5	120.321
C3	C4	H12	119.840	C4	C3	H11	120.195
C4	C5	C6	120.177	C4	C5	H13	120.195
C5	C4	H12	119.840	C5	C6	H14	122.246
C6	C1	N7	118.854	C6	C5	H13	119.628
O8	N7	O9	124.830

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: BLYP/6-31G(2df,p)

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	0.352
2	C	-0.157
3	C	-0.070
4	C	-0.081
5	C	-0.070
6	C	-0.157
7	N	0.309
8	O	-0.316
9	O	-0.316
10	H	0.117
11	H	0.092
12	H	0.090
13	H	0.092
14	H	0.117

<r²>	317.938
(<r²>)^1/2	17.831

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)