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	hartrees
Energy at 0K	-431.712161
Energy at 298.15K	-431.719844
Nuclear repulsion energy	414.558165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3436	3102	4.35
2	A₁	3393	3063	7.15
3	A₁	3367	3039	1.14
4	A₁	1765	1593	6.80
5	A₁	1660	1498	16.17
6	A₁	1353	1222	156.93
7	A₁	1316	1188	76.44
8	A₁	1202	1085	0.24
9	A₁	1132	1022	5.68
10	A₁	1105	997	1.03
11	A₁	866	782	12.31
12	A₁	742	670	25.31
13	A₁	438	396	6.49
14	A₂	1198	1081	0.00
15	A₂	1010	912	0.00
16	A₂	482	435	0.00
17	A₂	75	68	0.00
18	B₁	1221	1102	2.03
19	B₁	1156	1043	8.75
20	B₁	918	829	38.66
21	B₁	802	724	73.42
22	B₁	747	674	47.48
23	B₁	511	461	0.15
24	B₁	204	184	1.65
25	B₂	3435	3101	3.65
26	B₂	3384	3054	8.59
27	B₂	1772	1599	0.66
28	B₂	1635	1476	40.13
29	B₂	1491	1345	31.00
30	B₂	1413	1275	156.50
31	B₂	1367	1233	69.35
32	B₂	1264	1141	26.55
33	B₂	1188	1072	23.47
34	B₂	704	635	0.45
35	B₂	537	484	5.55
36	B₂	283	255	3.91

Atom	y (Å)	z (Å)
C1	0.000	0.245
C2	1.205	-0.423
C3	1.202	-1.804
C4	0.000	-2.493
C5	-1.202	-1.804
C6	-1.205	-0.423
N7	0.000	1.694
O8	-1.103	2.269
O9	1.103	2.269
H10	2.112	0.139
H11	2.130	-2.337
H12	0.000	-3.564
H13	-2.130	-2.337
H14	-2.112	0.139

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3781	2.3754	2.7375	2.3754	1.3781	1.4496	2.3057	2.3057	2.1150	3.3477	3.8091	3.3477	2.1150
C2	1.3781		1.3808	2.3950	2.7754	2.4108	2.4367	3.5469	2.6945	1.0672	2.1261	3.3645	3.8460	3.3652
C3	2.3754	1.3808		1.3855	2.4042	2.7754	3.6992	4.6805	4.0745	2.1459	1.0707	2.1317	3.3749	3.8421
C4	2.7375	2.3950	1.3855		1.3855	2.3950	4.1872	4.8883	4.8883	3.3749	2.1360	1.0716	2.1360	3.3749
C5	2.3754	2.7754	2.4042	1.3855		1.3808	3.6992	4.0745	4.6805	3.8421	3.3749	2.1317	1.0707	2.1459
C6	1.3781	2.4108	2.7754	2.3950	1.3808		2.4367	2.6945	3.5469	3.3652	3.8460	3.3645	2.1261	1.0672
N7	1.4496	2.4367	3.6992	4.1872	3.6992	2.4367		1.2442	1.2442	2.6231	4.5602	5.2588	4.5602	2.6231
O8	2.3057	3.5469	4.6805	4.8883	4.0745	2.6945	1.2442		2.2068	3.8573	5.6286	5.9371	4.7200	2.3570
O9	2.3057	2.6945	4.0745	4.8883	4.6805	3.5469	1.2442	2.2068		2.3570	4.7200	5.9371	5.6286	3.8573
H10	2.1150	1.0672	2.1459	3.3749	3.8421	3.3652	2.6231	3.8573	2.3570		2.4768	4.2637	4.9128	4.2248
H11	3.3477	2.1261	1.0707	2.1360	3.3749	3.8460	4.5602	5.6286	4.7200	2.4768		2.4584	4.2607	4.9128
H12	3.8091	3.3645	2.1317	1.0716	2.1317	3.3645	5.2588	5.9371	5.9371	4.2637	2.4584		2.4584	4.2637
H13	3.3477	3.8460	3.3749	2.1360	1.0707	2.1261	4.5602	4.7200	5.6286	4.9128	4.2607	2.4584		2.4768
H14	2.1150	3.3652	3.8421	3.3749	2.1459	1.0672	2.6231	2.3570	3.8573	4.2248	4.9128	4.2637	2.4768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.855	C1	C2	H10	119.202
C1	C6	C5	118.855	C1	C6	H14	119.202
C1	N7	O8	117.522	C1	N7	O9	117.522
C2	C1	C6	122.014	C2	C1	N7	118.993
C2	C3	C4	119.951	C2	C3	H11	119.753
C3	C2	H10	121.943	C3	C4	C5	120.375
C3	C4	H12	119.813	C4	C3	H11	120.297
C4	C5	C6	119.951	C4	C5	H13	120.297
C5	C4	H12	119.813	C5	C6	H14	121.943
C6	C1	N7	118.993	C6	C5	H13	119.753
O8	N7	O9	124.956

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HF/3-21G*

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	0.266
2	C	-0.193
3	C	-0.246
4	C	-0.212
5	C	-0.246
6	C	-0.193
7	N	0.187
8	O	-0.386
9	O	-0.386
10	H	0.310
11	H	0.263
12	H	0.263
13	H	0.263
14	H	0.310

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)