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	hartrees
Energy at 0K	-436.616978
Energy at 298.15K	-436.624120
Nuclear repulsion energy	413.681562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3118	4.35
2	A₁	3215	3091	8.25
3	A₁	3192	3069	0.63
4	A₁	1641	1577	2.95
5	A₁	1508	1450	12.18
6	A₁	1422	1367	260.76
7	A₁	1193	1147	0.34
8	A₁	1130	1086	33.40
9	A₁	1045	1005	5.74
10	A₁	1015	976	0.12
11	A₁	875	841	35.09
12	A₁	694	668	9.52
13	A₁	398	383	1.28
14	A₂	984	946	0.00
15	A₂	865	831	0.00
16	A₂	418	401	0.00
17	A₂	65	62	0.00
18	B₁	1013	974	0.46
19	B₁	971	933	2.78
20	B₁	834	801	4.01
21	B₁	731	703	67.42
22	B₁	699	672	5.89
23	B₁	452	435	0.10
24	B₁	172	165	0.95
25	B₂	3243	3118	0.48
26	B₂	3206	3082	9.37
27	B₂	1691	1626	138.87
28	B₂	1642	1578	88.49
29	B₂	1488	1431	2.58
30	B₂	1381	1327	9.63
31	B₂	1321	1270	0.74
32	B₂	1180	1135	0.18
33	B₂	1096	1054	9.01
34	B₂	616	592	0.03
35	B₂	531	511	1.12
36	B₂	258	248	1.07

Atom	y (Å)	z (Å)
C1	0.000	0.244
C2	1.216	-0.425
C3	1.208	-1.813
C4	0.000	-2.506
C5	-1.208	-1.813
C6	-1.216	-0.425
N7	0.000	1.714
O8	-1.082	2.277
O9	1.082	2.277
H10	2.135	0.148
H11	2.148	-2.355
H12	0.000	-3.591
H13	-2.148	-2.355
H14	-2.135	0.148

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3878	2.3856	2.7492	2.3856	1.3878	1.4708	2.3033	2.3033	2.1376	3.3719	3.8348	3.3719	2.1376
C2	1.3878		1.3887	2.4104	2.7943	2.4327	2.4606	3.5469	2.7052	1.0827	2.1439	3.3921	3.8793	3.4003
C3	2.3856	1.3887		1.3927	2.4169	2.7943	3.7289	4.6879	4.0925	2.1691	1.0850	2.1497	3.4003	3.8765
C4	2.7492	2.4104	1.3927		1.3927	2.4104	4.2200	4.9036	4.9036	3.4059	2.1536	1.0855	2.1536	3.4059
C5	2.3856	2.7943	2.4169	1.3927		1.3887	3.7289	4.0925	4.6879	3.8765	3.4003	2.1497	1.0850	2.1691
C6	1.3878	2.4327	2.7943	2.4104	1.3887		2.4606	2.7052	3.5469	3.4003	3.8793	3.3921	2.1439	1.0827
N7	1.4708	2.4606	3.7289	4.2200	3.7289	2.4606		1.2192	1.2192	2.6485	4.6020	5.3055	4.6020	2.6485
O8	2.3033	3.5469	4.6879	4.9036	4.0925	2.7052	1.2192		2.1631	3.8580	5.6474	5.9672	4.7538	2.3760
O9	2.3033	2.7052	4.0925	4.9036	4.6879	3.5469	1.2192	2.1631		2.3760	4.7538	5.9672	5.6474	3.8580
H10	2.1376	1.0827	2.1691	3.4059	3.8765	3.4003	2.6485	3.8580	2.3760		2.5031	4.3057	4.9615	4.2709
H11	3.3719	2.1439	1.0850	2.1536	3.4003	3.8793	4.6020	5.6474	4.7538	2.5031		2.4785	4.2968	4.9615
H12	3.8348	3.3921	2.1497	1.0855	2.1497	3.3921	5.3055	5.9672	5.9672	4.3057	2.4785		2.4785	4.3057
H13	3.3719	3.8793	3.4003	2.1536	1.0850	2.1439	4.6020	4.7538	5.6474	4.9615	4.2968	2.4785		2.5031
H14	2.1376	3.4003	3.8765	3.4059	2.1691	1.0827	2.6485	2.3760	3.8580	4.2709	4.9615	4.3057	2.5031

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.457	C1	C2	H10	119.306
C1	C6	C5	118.457	C1	C6	H14	119.306
C1	N7	O8	117.492	C1	N7	O9	117.492
C2	C1	C6	122.434	C2	C1	N7	118.783
C2	C3	C4	120.134	C2	C3	H11	119.645
C3	C2	H10	122.237	C3	C4	C5	120.383
C3	C4	H12	119.808	C4	C3	H11	120.222
C4	C5	C6	120.134	C4	C5	H13	120.222
C5	C4	H12	119.808	C5	C6	H14	122.237
C6	C1	N7	118.783	C6	C5	H13	119.645
O8	N7	O9	125.017

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B3PW91/6-31G(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	0.337
2	C	-0.197
3	C	-0.127
4	C	-0.129
5	C	-0.127
6	C	-0.197
7	N	0.428
8	O	-0.385
9	O	-0.385
10	H	0.175
11	H	0.145
12	H	0.143
13	H	0.145
14	H	0.175

<r²>	310.945
(<r²>)^1/2	17.634

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)