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	hartrees
Energy at 0K	-434.324311
Energy at 298.15K	-434.331919
Nuclear repulsion energy	418.324843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3392	3082	3.89
2	A₁	3351	3045	10.57
3	A₁	3325	3021	0.88
4	A₁	1768	1607	4.13
5	A₁	1641	1491	8.07
6	A₁	1625	1476	297.55
7	A₁	1284	1166	5.27
8	A₁	1222	1110	17.99
9	A₁	1108	1007	3.18
10	A₁	1073	975	0.10
11	A₁	968	879	41.86
12	A₁	749	681	15.66
13	A₁	431	392	3.38
14	A₂	1120	1017	0.00
15	A₂	951	864	0.00
16	A₂	457	415	0.00
17	A₂	57	52	0.00
18	B₁	1132	1028	0.01
19	B₁	1077	979	2.37
20	B₁	920	836	0.62
21	B₁	811	737	110.50
22	B₁	725	658	9.61
23	B₁	489	444	0.85
24	B₁	191	174	1.09
25	B₂	3392	3082	0.47
26	B₂	3341	3036	10.91
27	B₂	1824	1657	375.50
28	B₂	1756	1595	198.77
29	B₂	1603	1457	0.01
30	B₂	1449	1317	0.02
31	B₂	1336	1214	14.49
32	B₂	1212	1101	23.60
33	B₂	1164	1058	0.08
34	B₂	666	605	0.18
35	B₂	568	516	2.76
36	B₂	282	256	1.26

Atom	y (Å)	z (Å)
C1	0.000	0.244
C2	1.208	-0.420
C3	1.200	-1.800
C4	0.000	-2.488
C5	-1.200	-1.800
C6	-1.208	-0.420
N7	0.000	1.708
O8	-1.050	2.257
O9	1.050	2.257
H10	2.123	0.133
H11	2.129	-2.336
H12	0.000	-3.561
H13	-2.129	-2.336
H14	-2.123	0.133

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3786	2.3700	2.7315	2.3700	1.3786	1.4644	2.2707	2.2707	2.1262	3.3446	3.8047	3.3446	2.1262
C2	1.3786		1.3801	2.3949	2.7756	2.4166	2.4472	3.5023	2.6819	1.0691	2.1256	3.3653	3.8480	3.3772
C3	2.3700	1.3801		1.3829	2.3996	2.7756	3.7078	4.6392	4.0601	2.1424	1.0725	2.1307	3.3715	3.8445
C4	2.7315	2.3949	1.3829		1.3829	2.3949	4.1959	4.8597	4.8597	3.3730	2.1343	1.0732	2.1343	3.3730
C5	2.3700	2.7756	2.3996	1.3829		1.3801	3.7078	4.0601	4.6392	3.8445	3.3715	2.1307	1.0725	2.1424
C6	1.3786	2.4166	2.7756	2.3949	1.3801		2.4472	2.6819	3.5023	3.3772	3.8480	3.3653	2.1256	1.0691
N7	1.4644	2.4472	3.7078	4.1959	3.7078	2.4472		1.1846	1.1846	2.6438	4.5701	5.2691	4.5701	2.6438
O8	2.2707	3.5023	4.6392	4.8597	4.0601	2.6819	1.1846		2.0994	3.8184	5.5857	5.9121	4.7182	2.3801
O9	2.2707	2.6819	4.0601	4.8597	4.6392	3.5023	1.1846	2.0994		2.3801	4.7182	5.9121	5.5857	3.8184
H10	2.1262	1.0691	2.1424	3.3730	3.8445	3.3772	2.6438	3.8184	2.3801		2.4689	4.2607	4.9170	4.2466
H11	3.3446	2.1256	1.0725	2.1343	3.3715	3.8480	4.5701	5.5857	4.7182	2.4689		2.4562	4.2578	4.9170
H12	3.8047	3.3653	2.1307	1.0732	2.1307	3.3653	5.2691	5.9121	5.9121	4.2607	2.4562		2.4562	4.2607
H13	3.3446	3.8480	3.3715	2.1343	1.0725	2.1256	4.5701	4.7182	5.5857	4.9170	4.2578	2.4562		2.4689
H14	2.1262	3.3772	3.8445	3.3730	2.1424	1.0691	2.6438	2.3801	3.8184	4.2466	4.9170	4.2607	2.4689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.429	C1	C2	H10	120.071
C1	C6	C5	118.429	C1	C6	H14	120.071
C1	N7	O8	117.615	C1	N7	O9	117.615
C2	C1	C6	122.437	C2	C1	N7	118.781
C2	C3	C4	120.171	C2	C3	H11	119.616
C3	C2	H10	121.501	C3	C4	C5	120.362
C3	C4	H12	119.819	C4	C3	H11	120.213
C4	C5	C6	120.171	C4	C5	H13	120.213
C5	C4	H12	119.819	C5	C6	H14	121.501
C6	C1	N7	118.781	C6	C5	H13	119.616
O8	N7	O9	124.770

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HF/6-311+G(3df,2p)

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	1.148
2	C	-0.470
3	C	0.230
4	C	-0.331
5	C	0.230
6	C	-0.470
7	N	0.276
8	O	-0.676
9	O	-0.676
10	H	0.177
11	H	0.127
12	H	0.129
13	H	0.127
14	H	0.177

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)