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	hartrees
Energy at 0K	-435.672151
Energy at 298.15K	-435.678893
HF Energy	-434.268861
Nuclear repulsion energy	411.407249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3098	3.60
2	A	3236	3075	7.32
3	A	3214	3054	0.20
4	A	1640	1558	0.02
5	A	1512	1437	2.68
6	A	1412	1341	144.56
7	A	1197	1137	0.58
8	A	1143	1086	8.26
9	A	1044	992	4.53
10	A	1007	957	0.31
11	A	925	879	0.16
12	A	867	824	41.02
13	A	831	790	0.09
14	A	692	658	11.91
15	A	400	380	1.76
16	A	391	372	0.09
17	A	28	27	0.00
18	B	3260	3098	0.87
19	B	3226	3065	9.18
20	B	1796	1706	87.76
21	B	1653	1571	11.29
22	B	1487	1413	5.73
23	B	1465	1392	3.03
24	B	1328	1262	0.48
25	B	1183	1124	0.03
26	B	1101	1046	6.52
27	B	910	864	0.16
28	B	888	844	2.56
29	B	755	718	44.20
30	B	687	653	59.47
31	B	615	584	0.00
32	B	534	507	0.88
33	B	436	414	0.71
34	B	403	383	0.28
35	B	259	246	0.86
36	B	167	159	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.244
C2	0.000	1.223	-0.425
C3	0.002	1.212	-1.822
C4	0.000	0.000	-2.522
C5	-0.002	-1.212	-1.822
C6	0.000	-1.223	-0.425
N7	0.000	0.000	1.723
O8	0.198	-1.073	2.288
O9	-0.198	1.073	2.288
H10	-0.005	2.146	0.143
H11	0.007	2.153	-2.363
H12	0.000	0.000	-3.608
H13	-0.007	-2.153	-2.363
H14	0.005	-2.146	0.143

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3939	2.3952	2.7663	2.3952	1.3939	1.4790	2.3175	2.3175	2.1481	3.3815	3.8522	3.3815	2.1481
C2	1.3939		1.3974	2.4279	2.8071	2.4459	2.4716	3.5600	2.7245	1.0833	2.1502	3.4102	3.8930	3.4161
C3	2.3952	1.3974		1.3994	2.4233	2.8071	3.7465	4.7070	4.1177	2.1755	1.0859	2.1582	3.4079	3.8900
C4	2.7663	2.4279	1.3994		1.3994	2.4279	4.2453	4.9329	4.9329	3.4213	2.1588	1.0859	2.1588	3.4213
C5	2.3952	2.8071	2.4233	1.3994		1.3974	3.7465	4.1177	4.7070	3.8900	3.4079	2.1582	1.0859	2.1755
C6	1.3939	2.4459	2.8071	2.4279	1.3974		2.4716	2.7245	3.5600	3.4161	3.8930	3.4102	2.1502	1.0833
N7	1.4790	2.4716	3.7465	4.2453	3.7465	2.4716		1.2292	1.2292	2.6649	4.6190	5.3312	4.6190	2.6649
O8	2.3175	3.5600	4.7070	4.9329	4.1177	2.7245	1.2292		2.1830	3.8740	5.6644	5.9967	4.7799	2.4066
O9	2.3175	2.7245	4.1177	4.9329	4.7070	3.5600	1.2292	2.1830		2.4066	4.7799	5.9967	5.6644	3.8740
H10	2.1481	1.0833	2.1755	3.4213	3.8900	3.4161	2.6649	3.8740	2.4066		2.5061	4.3211	4.9758	4.2914
H11	3.3815	2.1502	1.0859	2.1588	3.4079	3.8930	4.6190	5.6644	4.7799	2.5061		2.4868	4.3059	4.9758
H12	3.8522	3.4102	2.1582	1.0859	2.1582	3.4102	5.3312	5.9967	5.9967	4.3211	2.4868		2.4868	4.3211
H13	3.3815	3.8930	3.4079	2.1588	1.0859	2.1502	4.6190	4.7799	5.6644	4.9758	4.3059	2.4868		2.5061
H14	2.1481	3.4161	3.8900	3.4213	2.1755	1.0833	2.6649	2.4066	3.8740	4.2914	4.9758	4.3211	2.5061

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.211	C1	C2	H10	119.737
C1	C6	C5	118.211	C1	C6	H14	119.737
C1	N7	O8	117.382	C1	N7	O9	117.382
C2	C1	C6	122.651	C2	C1	N7	118.675
C2	C3	C4	120.484	C2	C3	H11	119.441
C3	C2	H10	122.052	C3	C4	C5	119.959
C3	C4	H12	120.021	C4	C3	H11	120.075
C4	C5	C6	120.484	C4	C5	H13	120.075
C5	C4	H12	120.021	C5	C6	H14	122.052
C6	C1	N7	118.675	C6	C5	H13	119.441
O8	N7	O9	125.236

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: MP2/6-311G**

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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All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: MP2/6-311G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)