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	hartrees
Energy at 0K	-430.990451
Energy at 298.15K	-430.996739
Nuclear repulsion energy	401.836417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3504	3094	4.05
2	A₁	3486	3079	18.73
3	A₁	3474	3067	6.37
4	A₁	1748	1543	0.10
5	A₁	1602	1414	14.45
6	A₁	1293	1141	67.60
7	A₁	1237	1092	4.38
8	A₁	1163	1027	12.02
9	A₁	1091	964	1.93
10	A₁	1058	935	0.79
11	A₁	799	705	20.97
12	A₁	644	568	22.99
13	A₁	358	316	0.96
14	A₂	1051	928	0.00
15	A₂	914	807	0.00
16	A₂	428	378	0.00
17	A₂	62	55	0.00
18	B₁	1070	945	0.10
19	B₁	995	878	2.97
20	B₁	807	713	26.37
21	B₁	736	650	8.95
22	B₁	615	543	7.73
23	B₁	436	385	0.00
24	B₁	166	147	0.46
25	B₂	3495	3086	29.24
26	B₂	3481	3073	9.10
27	B₂	1772	1564	0.02
28	B₂	1641	1449	31.36
29	B₂	1574	1390	5.85
30	B₂	1387	1225	0.15
31	B₂	1379	1218	3.57
32	B₂	1240	1095	0.01
33	B₂	1135	1002	1.79
34	B₂	639	564	0.02
35	B₂	485	428	0.80
36	B₂	187	165	0.73

Atom	y (Å)	z (Å)
C1	0.000	0.214
C2	1.228	-0.457
C3	1.220	-1.859
C4	0.000	-2.554
C5	-1.220	-1.859
C6	-1.228	-0.457
N7	0.000	1.760
O8	-1.167	2.357
O9	1.167	2.357
H10	2.152	0.134
H11	2.167	-2.411
H12	0.000	-3.650
H13	-2.167	-2.411
H14	-2.152	0.134

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3992	2.4052	2.7682	2.4052	1.3992	1.5455	2.4399	2.4399	2.1540	3.4040	3.8645	3.4040	2.1540
C2	1.3992		1.4014	2.4296	2.8204	2.4550	2.5342	3.6950	2.8150	1.0975	2.1677	3.4209	3.9166	3.4312
C3	2.4052	1.4014		1.4043	2.4401	2.8204	3.8185	4.8445	4.2160	2.1995	1.0963	2.1677	3.4319	3.9169
C4	2.7682	2.4296	1.4043		1.4043	2.4296	4.3137	5.0477	5.0477	3.4431	2.1719	1.0964	2.1719	3.4431
C5	2.4052	2.8204	2.4401	1.4043		1.4014	3.8185	4.2160	4.8445	3.9169	3.4319	2.1677	1.0963	2.1995
C6	1.3992	2.4550	2.8204	2.4296	1.4014		2.5342	2.8150	3.6950	3.4312	3.9166	3.4209	2.1677	1.0975
N7	1.5455	2.5342	3.8185	4.3137	3.8185	2.5342		1.3108	1.3108	2.6977	4.7000	5.4101	4.7000	2.6977
O8	2.4399	3.6950	4.8445	5.0477	4.2160	2.8150	1.3108		2.3336	3.9952	5.8179	6.1196	4.8716	2.4322
O9	2.4399	2.8150	4.2160	5.0477	4.8445	3.6950	1.3108	2.3336		2.4322	4.8716	6.1196	5.8179	3.9952
H10	2.1540	1.0975	2.1995	3.4431	3.9169	3.4312	2.6977	3.9952	2.4322		2.5443	4.3532	5.0132	4.3049
H11	3.4040	2.1677	1.0963	2.1719	3.4319	3.9166	4.7000	5.8179	4.8716	2.5443		2.4966	4.3343	5.0132
H12	3.8645	3.4209	2.1677	1.0964	2.1677	3.4209	5.4101	6.1196	6.1196	4.3532	2.4966		2.4966	4.3532
H13	3.4040	3.9166	3.4319	2.1719	1.0963	2.1677	4.7000	4.8716	5.8179	5.0132	4.3343	2.4966		2.5443
H14	2.1540	3.4312	3.9169	3.4431	2.1995	1.0975	2.6977	2.4322	3.9952	4.3049	5.0132	4.3532	2.5443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.374	C1	C2	H10	118.755
C1	C6	C5	118.374	C1	C6	H14	118.755
C1	N7	O8	117.108	C1	N7	O9	117.108
C2	C1	C6	122.641	C2	C1	N7	118.679
C2	C3	C4	119.984	C2	C3	H11	119.936
C3	C2	H10	122.871	C3	C4	C5	120.641
C3	C4	H12	119.679	C4	C3	H11	120.080
C4	C5	C6	119.984	C4	C5	H13	120.080
C5	C4	H12	119.679	C5	C6	H14	122.871
C6	C1	N7	118.679	C6	C5	H13	119.936
O8	N7	O9	125.783

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/STO-3G

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	0.062
2	C	-0.079
3	C	-0.075
4	C	-0.074
5	C	-0.075
6	C	-0.079
7	N	0.077
8	O	-0.130
9	O	-0.130
10	H	0.110
11	H	0.094
12	H	0.093
13	H	0.094
14	H	0.110

<r²>	324.604
(<r²>)^1/2	18.017

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)