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	hartrees
Energy at 0K	-436.734545
Energy at 298.15K	-436.741673
Nuclear repulsion energy	415.679114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3109	5.93
2	A₁	3226	3087	7.20
3	A₁	3203	3066	0.71
4	A₁	1657	1586	2.75
5	A₁	1516	1451	9.67
6	A₁	1435	1373	267.81
7	A₁	1192	1141	0.00
8	A₁	1128	1080	28.44
9	A₁	1043	998	10.92
10	A₁	1024	980	0.10
11	A₁	884	846	38.06
12	A₁	694	664	9.54
13	A₁	391	374	1.70
14	A₂	1010	967	0.00
15	A₂	866	829	0.00
16	A₂	417	400	0.00
17	A₂	54	51	0.00
18	B₁	1031	987	0.15
19	B₁	976	934	3.58
20	B₁	829	794	5.57
21	B₁	732	701	80.20
22	B₁	701	671	10.21
23	B₁	447	427	0.46
24	B₁	171	163	0.86
25	B₂	3248	3109	0.40
26	B₂	3217	3079	9.32
27	B₂	1700	1627	120.76
28	B₂	1652	1582	155.60
29	B₂	1502	1438	1.12
30	B₂	1381	1321	11.23
31	B₂	1324	1267	0.35
32	B₂	1183	1132	0.75
33	B₂	1087	1040	8.67
34	B₂	615	589	0.04
35	B₂	529	507	1.23
36	B₂	242	232	1.06

Atom	y (Å)	z (Å)
C1	0.000	0.240
C2	1.210	-0.424
C3	1.202	-1.806
C4	0.000	-2.494
C5	-1.202	-1.806
C6	-1.210	-0.424
N7	0.000	1.709
O8	-1.074	2.268
O9	1.074	2.268
H10	2.126	0.144
H11	2.137	-2.345
H12	0.000	-3.574
H13	-2.137	-2.345
H14	-2.126	0.144

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3801	2.3728	2.7345	2.3728	1.3801	1.4689	2.2951	2.2951	2.1282	3.3542	3.8145	3.3542	2.1282
C2	1.3801		1.3820	2.3984	2.7800	2.4201	2.4521	3.5306	2.6953	1.0775	2.1334	3.3751	3.8595	3.3840
C3	2.3728	1.3820		1.3855	2.4043	2.7800	3.7146	4.6668	4.0759	2.1573	1.0795	2.1386	3.3826	3.8571
C4	2.7345	2.3984	1.3855		1.3855	2.3984	4.2034	4.8823	4.8823	3.3882	2.1423	1.0800	2.1423	3.3882
C5	2.3728	2.7800	2.4043	1.3855		1.3820	3.7146	4.0759	4.6668	3.8571	3.3826	2.1386	1.0795	2.1573
C6	1.3801	2.4201	2.7800	2.3984	1.3820		2.4521	2.6953	3.5306	3.3840	3.8595	3.3751	2.1334	1.0775
N7	1.4689	2.4521	3.7146	4.2034	3.7146	2.4521		1.2113	1.2113	2.6401	4.5830	5.2834	4.5830	2.6401
O8	2.2951	3.5306	4.6668	4.8823	4.0759	2.6953	1.2113		2.1489	3.8414	5.6211	5.9405	4.7341	2.3705
O9	2.2951	2.6953	4.0759	4.8823	4.6668	3.5306	1.2113	2.1489		2.3705	4.7341	5.9405	5.6211	3.8414
H10	2.1282	1.0775	2.1573	3.3882	3.8571	3.3840	2.6401	3.8414	2.3705		2.4889	4.2830	4.9365	4.2521
H11	3.3542	2.1334	1.0795	2.1423	3.3826	3.8595	4.5830	5.6211	4.7341	2.4889		2.4654	4.2743	4.9365
H12	3.8145	3.3751	2.1386	1.0800	2.1386	3.3751	5.2834	5.9405	5.9405	4.2830	2.4654		2.4654	4.2830
H13	3.3542	3.8595	3.3826	2.1423	1.0795	2.1334	4.5830	4.7341	5.6211	4.9365	4.2743	2.4654		2.4889
H14	2.1282	3.3840	3.8571	3.3882	2.1573	1.0775	2.6401	2.3705	3.8414	4.2521	4.9365	4.2830	2.4889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.419	C1	C2	H10	119.478
C1	C6	C5	118.419	C1	C6	H14	119.478
C1	N7	O8	117.492	C1	N7	O9	117.492
C2	C1	C6	122.507	C2	C1	N7	118.747
C2	C3	C4	120.137	C2	C3	H11	119.656
C3	C2	H10	122.103	C3	C4	C5	120.382
C3	C4	H12	119.809	C4	C3	H11	120.207
C4	C5	C6	120.137	C4	C5	H13	120.207
C5	C4	H12	119.809	C5	C6	H14	122.103
C6	C1	N7	118.747	C6	C5	H13	119.656
O8	N7	O9	125.015

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/cc-pVTZ

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	0.079
2	C	-0.127
3	C	-0.128
4	C	-0.107
5	C	-0.128
6	C	-0.127
7	N	0.345
8	O	-0.274
9	O	-0.274
10	H	0.159
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.159

<r²>	309.034
(<r²>)^1/2	17.579

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)