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	hartrees
Energy at 0K	-436.707567
Energy at 298.15K	-436.714722
Nuclear repulsion energy	413.185947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3122	5.90
2	A₁	3235	3100	6.17
3	A₁	3213	3079	0.58
4	A₁	1659	1590	3.56
5	A₁	1509	1446	8.00
6	A₁	1440	1380	285.55
7	A₁	1194	1144	0.12
8	A₁	1138	1091	35.15
9	A₁	1050	1006	7.90
10	A₁	1017	975	0.11
11	A₁	879	843	34.04
12	A₁	697	668	9.69
13	A₁	400	383	1.29
14	A₂	999	958	0.00
15	A₂	857	821	0.00
16	A₂	417	399	0.00
17	A₂	58	55	0.00
18	B₁	1011	969	0.03
19	B₁	963	923	3.16
20	B₁	822	788	5.56
21	B₁	726	696	82.09
22	B₁	691	663	10.71
23	B₁	447	429	0.73
24	B₁	171	164	0.83
25	B₂	3258	3122	0.59
26	B₂	3226	3091	8.08
27	B₂	1699	1628	136.12
28	B₂	1652	1583	147.39
29	B₂	1488	1426	1.21
30	B₂	1398	1340	13.04
31	B₂	1321	1266	0.11
32	B₂	1178	1129	0.58
33	B₂	1100	1054	9.30
34	B₂	619	594	0.05
35	B₂	532	510	1.22
36	B₂	256	245	0.87

Atom	y (Å)	z (Å)
C1	0.000	0.246
C2	1.219	-0.424
C3	1.211	-1.816
C4	0.000	-2.510
C5	-1.211	-1.816
C6	-1.219	-0.424
N7	0.000	1.715
O8	-1.080	2.280
O9	1.080	2.280
H10	2.144	0.146
H11	2.154	-2.359
H12	0.000	-3.599
H13	-2.154	-2.359
H14	-2.144	0.146

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3909	2.3903	2.7551	2.3903	1.3909	1.4693	2.3033	2.3033	2.1466	3.3799	3.8442	3.3799	2.1466
C2	1.3909		1.3915	2.4156	2.7998	2.4381	2.4620	3.5492	2.7077	1.0866	2.1492	3.4006	3.8885	3.4113
C3	2.3903	1.3915		1.3953	2.4210	2.7998	3.7322	4.6925	4.0977	2.1721	1.0886	2.1552	3.4077	3.8860
C4	2.7551	2.4156	1.3953		1.3953	2.4156	4.2244	4.9098	4.9098	3.4129	2.1588	1.0891	2.1588	3.4129
C5	2.3903	2.7998	2.4210	1.3953		1.3915	3.7322	4.0977	4.6925	3.8860	3.4077	2.1552	1.0886	2.1721
C6	1.3909	2.4381	2.7998	2.4156	1.3915		2.4620	2.7077	3.5492	3.4113	3.8885	3.4006	2.1492	1.0866
N7	1.4693	2.4620	3.7322	4.2244	3.7322	2.4620		1.2187	1.2187	2.6572	4.6085	5.3136	4.6085	2.6572
O8	2.3033	3.5492	4.6925	4.9098	4.0977	2.7077	1.2187		2.1594	3.8666	5.6550	5.9771	4.7622	2.3853
O9	2.3033	2.7077	4.0977	4.9098	4.6925	3.5492	1.2187	2.1594		2.3853	4.7622	5.9771	5.6550	3.8666
H10	2.1466	1.0866	2.1721	3.4129	3.8860	3.4113	2.6572	3.8666	2.3853		2.5050	4.3148	4.9746	4.2886
H11	3.3799	2.1492	1.0886	2.1588	3.4077	3.8885	4.6085	5.6550	4.7622	2.5050		2.4846	4.3071	4.9746
H12	3.8442	3.4006	2.1552	1.0891	2.1552	3.4006	5.3136	5.9771	5.9771	4.3148	2.4846		2.4846	4.3148
H13	3.3799	3.8885	3.4077	2.1588	1.0886	2.1492	4.6085	4.7622	5.6550	4.9746	4.3071	2.4846		2.5050
H14	2.1466	3.4113	3.8860	3.4129	2.1721	1.0866	2.6572	2.3853	3.8666	4.2886	4.9746	4.3148	2.5050

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.429	C1	C2	H10	119.601
C1	C6	C5	118.429	C1	C6	H14	119.601
C1	N7	O8	117.630	C1	N7	O9	117.630
C2	C1	C6	122.439	C2	C1	N7	118.780
C2	C3	C4	120.177	C2	C3	H11	119.623
C3	C2	H10	121.970	C3	C4	C5	120.350
C3	C4	H12	119.825	C4	C3	H11	120.200
C4	C5	C6	120.177	C4	C5	H13	120.200
C5	C4	H12	119.825	C5	C6	H14	121.970
C6	C1	N7	118.780	C6	C5	H13	119.623
O8	N7	O9	124.740

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.391
2	C	0.478
3	C	0.472
4	C	0.446
5	C	0.472
6	C	0.478
7	N	0.567
8	O	-0.697
9	O	-0.697
10	H	-0.616
11	H	-0.558
12	H	-0.563
13	H	-0.558
14	H	-0.616

<r²>	312.620
(<r²>)^1/2	17.681

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)