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	hartrees
Energy at 0K	-434.346923
Energy at 298.15K	-434.354534
HF Energy	-434.346923
Nuclear repulsion energy	418.315285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3395	3077	3.72
2	A₁	3356	3042	11.19
3	A₁	3330	3018	1.30
4	A₁	1773	1607	4.55
5	A₁	1646	1492	0.92
6	A₁	1621	1470	313.47
7	A₁	1286	1165	4.90
8	A₁	1226	1112	16.86
9	A₁	1114	1010	4.12
10	A₁	1089	987	0.06
11	A₁	970	880	42.64
12	A₁	753	683	17.03
13	A₁	431	391	3.57
14	A₂	1120	1015	0.00
15	A₂	952	863	0.00
16	A₂	458	415	0.00
17	A₂	55	50	0.00
18	B₁	1134	1028	0.00
19	B₁	1081	980	2.87
20	B₁	917	832	1.10
21	B₁	812	736	107.17
22	B₁	746	676	14.66
23	B₁	491	445	0.64
24	B₁	190	172	1.24
25	B₂	3395	3077	0.30
26	B₂	3346	3033	11.47
27	B₂	1824	1653	344.01
28	B₂	1757	1592	229.99
29	B₂	1608	1458	0.01
30	B₂	1455	1319	0.04
31	B₂	1340	1215	14.68
32	B₂	1214	1100	23.33
33	B₂	1166	1057	0.08
34	B₂	670	607	0.19
35	B₂	568	515	2.75
36	B₂	282	256	1.37

Atom	y (Å)	z (Å)
C1	0.000	0.241
C2	1.208	-0.420
C3	1.199	-1.797
C4	0.000	-2.482
C5	-1.199	-1.797
C6	-1.208	-0.420
N7	0.000	1.694
O8	-1.046	2.259
O9	1.046	2.259
H10	2.121	0.135
H11	2.127	-2.333
H12	0.000	-3.554
H13	-2.127	-2.333
H14	-2.121	0.135

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3771	2.3643	2.7225	2.3643	1.3771	1.4531	2.2729	2.2729	2.1234	3.3389	3.7945	3.3389	2.1234
C2	1.3771		1.3770	2.3897	2.7734	2.4166	2.4347	3.5009	2.6838	1.0679	2.1222	3.3587	3.8451	3.3749
C3	2.3643	1.3770		1.3809	2.3983	2.7734	3.6909	4.6355	4.0587	2.1403	1.0717	2.1271	3.3693	3.8410
C4	2.7225	2.3897	1.3809		1.3809	2.3897	4.1755	4.8546	4.8546	3.3681	2.1324	1.0721	2.1324	3.3681
C5	2.3643	2.7734	2.3983	1.3809		1.3770	3.6909	4.0587	4.6355	3.8410	3.3693	2.1271	1.0717	2.1403
C6	1.3771	2.4166	2.7734	2.3897	1.3770		2.4347	2.6838	3.5009	3.3749	3.8451	3.3587	2.1222	1.0679
N7	1.4531	2.4347	3.6909	4.1755	3.6909	2.4347		1.1885	1.1885	2.6321	4.5540	5.2476	4.5540	2.6321
O8	2.2729	3.5009	4.6355	4.8546	4.0587	2.6838	1.1885		2.0910	3.8127	5.5813	5.9060	4.7175	2.3807
O9	2.2729	2.6838	4.0587	4.8546	4.6355	3.5009	1.1885	2.0910		2.3807	4.7175	5.9060	5.5813	3.8127
H10	2.1234	1.0679	2.1403	3.3681	3.8410	3.3749	2.6321	3.8127	2.3807		2.4677	4.2548	4.9127	4.2414
H11	3.3389	2.1222	1.0717	2.1324	3.3693	3.8451	4.5540	5.5813	4.7175	2.4677		2.4527	4.2544	4.9127
H12	3.7945	3.3587	2.1271	1.0721	2.1271	3.3587	5.2476	5.9060	5.9060	4.2548	2.4527		2.4527	4.2548
H13	3.3389	3.8451	3.3693	2.1324	1.0717	2.1222	4.5540	4.7175	5.5813	4.9127	4.2544	2.4527		2.4677
H14	2.1234	3.3749	3.8410	3.3681	2.1403	1.0679	2.6321	2.3807	3.8127	4.2414	4.9127	4.2548	2.4677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.288	C1	C2	H10	120.029
C1	C6	C5	118.288	C1	C6	H14	120.029
C1	N7	O8	118.391	C1	N7	O9	118.391
C2	C1	C6	122.661	C2	C1	N7	118.669
C2	C3	C4	120.113	C2	C3	H11	119.626
C3	C2	H10	121.683	C3	C4	C5	120.537
C3	C4	H12	119.731	C4	C3	H11	120.262
C4	C5	C6	120.113	C4	C5	H13	120.262
C5	C4	H12	119.731	C5	C6	H14	121.683
C6	C1	N7	118.669	C6	C5	H13	119.626
O8	N7	O9	123.217

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HF/Def2TZVPP

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	-0.010
2	C	-0.088
3	C	-0.058
4	C	-0.077
5	C	-0.058
6	C	-0.088
7	N	0.642
8	O	-0.434
9	O	-0.434
10	H	0.143
11	H	0.106
12	H	0.106
13	H	0.106
14	H	0.143

<r²>	307.297
(<r²>)^1/2	17.530

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)