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	hartrees
Energy at 0K	-434.312447
Energy at 298.15K	-434.319976
HF Energy	-434.312447
Nuclear repulsion energy	417.733328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3399	3088	4.29
2	A₁	3362	3055	9.94
3	A₁	3338	3033	1.23
4	A₁	1772	1610	4.63
5	A₁	1644	1494	0.87
6	A₁	1607	1460	311.51
7	A₁	1289	1171	4.95
8	A₁	1224	1112	17.67
9	A₁	1116	1014	4.53
10	A₁	1091	991	0.07
11	A₁	970	881	41.61
12	A₁	755	686	15.29
13	A₁	431	391	3.34
14	A₂	1111	1009	0.00
15	A₂	948	861	0.00
16	A₂	451	410	0.00
17	A₂	44	40	0.00
18	B₁	1104	1003	0.11
19	B₁	1063	966	4.17
20	B₁	866	787	25.12
21	B₁	788	716	92.13
22	B₁	689	626	8.84
23	B₁	476	432	0.51
24	B₁	188	171	1.53
25	B₂	3399	3088	0.75
26	B₂	3353	3047	10.41
27	B₂	1817	1651	301.92
28	B₂	1747	1588	309.83
29	B₂	1607	1460	0.35
30	B₂	1457	1324	0.07
31	B₂	1340	1217	15.80
32	B₂	1217	1105	26.78
33	B₂	1170	1063	0.41
34	B₂	672	611	0.17
35	B₂	568	516	2.72
36	B₂	281	256	1.75

Atom	y (Å)	z (Å)
C1	0.000	0.246
C2	1.206	-0.413
C3	1.199	-1.790
C4	0.000	-2.476
C5	-1.199	-1.790
C6	-1.206	-0.413
N7	0.000	1.702
O8	-1.062	2.238
O9	1.062	2.238
H10	2.120	0.141
H11	2.128	-2.323
H12	0.000	-3.549
H13	-2.128	-2.323
H14	-2.120	0.141

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3747	2.3626	2.7223	2.3626	1.3747	1.4562	2.2578	2.2578	2.1231	3.3360	3.7946	3.3360	2.1231
C2	1.3747		1.3768	2.3900	2.7714	2.4128	2.4351	3.4895	2.6552	1.0689	2.1207	3.3596	3.8429	3.3727
C3	2.3626	1.3768		1.3814	2.3977	2.7714	3.6921	4.6193	4.0304	2.1395	1.0715	2.1284	3.3697	3.8400
C4	2.7223	2.3900	1.3814		1.3814	2.3900	4.1784	4.8327	4.8327	3.3684	2.1340	1.0723	2.1340	3.3684
C5	2.3626	2.7714	2.3977	1.3814		1.3768	3.6921	4.0304	4.6193	3.8400	3.3697	2.1284	1.0715	2.1395
C6	1.3747	2.4128	2.7714	2.3900	1.3768		2.4351	2.6552	3.4895	3.3727	3.8429	3.3596	2.1207	1.0689
N7	1.4562	2.4351	3.6921	4.1784	3.6921	2.4351		1.1900	1.1900	2.6332	4.5531	5.2507	4.5531	2.6332
O8	2.2578	3.4895	4.6193	4.8327	4.0304	2.6552	1.1900		2.1248	3.8117	5.5663	5.8835	4.6839	2.3491
O9	2.2578	2.6552	4.0304	4.8327	4.6193	3.4895	1.1900	2.1248		2.3491	4.6839	5.8835	5.5663	3.8117
H10	2.1231	1.0689	2.1395	3.3684	3.8400	3.3727	2.6332	3.8117	2.3491		2.4637	4.2554	4.9116	4.2410
H11	3.3360	2.1207	1.0715	2.1340	3.3697	3.8429	4.5531	5.5663	4.6839	2.4637		2.4562	4.2569	4.9116
H12	3.7946	3.3596	2.1284	1.0723	2.1284	3.3596	5.2507	5.8835	5.8835	4.2554	2.4562		2.4562	4.2554
H13	3.3360	3.8429	3.3697	2.1340	1.0715	2.1207	4.5531	4.6839	5.5663	4.9116	4.2569	2.4562		2.4637
H14	2.1231	3.3727	3.8400	3.3684	2.1395	1.0689	2.6332	2.3491	3.8117	4.2410	4.9116	4.2554	2.4637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.335	C1	C2	H10	120.133
C1	C6	C5	118.335	C1	C6	H14	120.133
C1	N7	O8	116.772	C1	N7	O9	116.772
C2	C1	C6	122.702	C2	C1	N7	118.649
C2	C3	C4	120.108	C2	C3	H11	119.511
C3	C2	H10	121.532	C3	C4	C5	120.411
C3	C4	H12	119.794	C4	C3	H11	120.380
C4	C5	C6	120.108	C4	C5	H13	120.380
C5	C4	H12	119.794	C5	C6	H14	121.532
C6	C1	N7	118.649	C6	C5	H13	119.511
O8	N7	O9	126.455

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HF/TZVP

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	-0.103
2	C	-0.142
3	C	-0.101
4	C	-0.077
5	C	-0.101
6	C	-0.142
7	N	0.539
8	O	-0.302
9	O	-0.302
10	H	0.169
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.169

<r²>	308.352
(<r²>)^1/2	17.560

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)