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	hartrees
Energy at 0K	-436.690617
Energy at 298.15K	-436.697673
Nuclear repulsion energy	414.418890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3108	4.16
2	A₁	3218	3085	13.70
3	A₁	3195	3063	0.89
4	A₁	1656	1588	2.99
5	A₁	1515	1452	10.01
6	A₁	1428	1369	280.57
7	A₁	1194	1144	0.06
8	A₁	1129	1082	33.08
9	A₁	1044	1001	8.39
10	A₁	1017	975	0.07
11	A₁	883	846	39.45
12	A₁	694	665	9.02
13	A₁	393	376	1.35
14	A₂	988	947	0.00
15	A₂	855	820	0.00
16	A₂	414	397	0.00
17	A₂	53	50	0.00
18	B₁	1011	969	0.41
19	B₁	959	919	4.47
20	B₁	802	769	15.95
21	B₁	718	688	77.35
22	B₁	690	662	17.00
23	B₁	441	423	0.58
24	B₁	169	162	0.74
25	B₂	3242	3108	0.00
26	B₂	3209	3076	14.15
27	B₂	1701	1631	125.47
28	B₂	1652	1584	131.02
29	B₂	1500	1438	1.59
30	B₂	1385	1328	11.13
31	B₂	1326	1271	0.46
32	B₂	1185	1135	0.56
33	B₂	1093	1048	9.80
34	B₂	615	590	0.03
35	B₂	531	509	1.05
36	B₂	249	239	1.19

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.214	-0.425
C3	1.206	-1.811
C4	0.000	-2.502
C5	-1.206	-1.811
C6	-1.214	-0.425
N7	0.000	1.715
O8	-1.078	2.275
O9	1.078	2.275
H10	2.133	0.143
H11	2.144	-2.352
H12	0.000	-3.586
H13	-2.144	-2.352
H14	-2.133	0.143

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3846	2.3805	2.7437	2.3805	1.3846	1.4735	2.3014	2.3014	2.1356	3.3649	3.8275	3.3649	2.1356
C2	1.3846		1.3860	2.4056	2.7880	2.4271	2.4602	3.5412	2.7033	1.0810	2.1397	3.3858	3.8712	3.3947
C3	2.3805	1.3860		1.3896	2.4111	2.7880	3.7265	4.6807	4.0879	2.1630	1.0832	2.1455	3.3931	3.8686
C4	2.7437	2.4056	1.3896		1.3896	2.4056	4.2172	4.8971	4.8971	3.3981	2.1495	1.0837	2.1495	3.3981
C5	2.3805	2.7880	2.4111	1.3896		1.3860	3.7265	4.0879	4.6807	3.8686	3.3931	2.1455	1.0832	2.1630
C6	1.3846	2.4271	2.7880	2.4056	1.3860		2.4602	2.7033	3.5412	3.3947	3.8712	3.3858	2.1397	1.0810
N7	1.4735	2.4602	3.7265	4.2172	3.7265	2.4602		1.2146	1.2146	2.6501	4.5974	5.3009	4.5974	2.6501
O8	2.3014	3.5412	4.6807	4.8971	4.0879	2.7033	1.2146		2.1558	3.8546	5.6380	5.9591	4.7479	2.3790
O9	2.3014	2.7033	4.0879	4.8971	4.6807	3.5412	1.2146	2.1558		2.3790	4.7479	5.9591	5.6380	3.8546
H10	2.1356	1.0810	2.1630	3.3981	3.8686	3.3947	2.6501	3.8546	2.3790		2.4946	4.2959	4.9518	4.2667
H11	3.3649	2.1397	1.0832	2.1495	3.3931	3.8712	4.5974	5.6380	4.7479	2.4946		2.4740	4.2884	4.9518
H12	3.8275	3.3858	2.1455	1.0837	2.1455	3.3858	5.3009	5.9591	5.9591	4.2959	2.4740		2.4740	4.2959
H13	3.3649	3.8712	3.3931	2.1495	1.0832	2.1397	4.5974	4.7479	5.6380	4.9518	4.2884	2.4740		2.4946
H14	2.1356	3.3947	3.8686	3.3981	2.1630	1.0810	2.6501	2.3790	3.8546	4.2667	4.9518	4.2959	2.4946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.451	C1	C2	H10	119.527
C1	C6	C5	118.451	C1	C6	H14	119.527
C1	N7	O8	117.446	C1	N7	O9	117.446
C2	C1	C6	122.438	C2	C1	N7	118.781
C2	C3	C4	120.155	C2	C3	H11	119.610
C3	C2	H10	122.022	C3	C4	C5	120.352
C3	C4	H12	119.824	C4	C3	H11	120.236
C4	C5	C6	120.155	C4	C5	H13	120.236
C5	C4	H12	119.824	C5	C6	H14	122.022
C6	C1	N7	118.781	C6	C5	H13	119.610
O8	N7	O9	125.108

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/6-311G*

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	0.175
2	C	-0.186
3	C	-0.215
4	C	-0.171
5	C	-0.215
6	C	-0.186
7	N	0.163
8	O	-0.268
9	O	-0.268
10	H	0.258
11	H	0.219
12	H	0.217
13	H	0.219
14	H	0.258

<r²>	310.615
(<r²>)^1/2	17.624

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)