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	hartrees
Energy at 0K	-435.636734
Energy at 298.15K	-435.643423
HF Energy	-434.259807
Nuclear repulsion energy	411.346595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3097	3.49
2	A₁	3234	3073	9.05
3	A₁	3212	3052	0.30
4	A₁	1645	1563	0.05
5	A₁	1521	1446	4.99
6	A₁	1412	1341	149.09
7	A₁	1209	1149	1.10
8	A₁	1145	1088	9.89
9	A₁	1049	997	5.24
10	A₁	1010	960	0.35
11	A₁	869	825	40.61
12	A₁	695	660	12.09
13	A₁	402	382	1.78
14	A₂	895	851	0.00
15	A₂	823	782	0.00
16	A₂	395	375	0.00
17	A₂	2	2	0.00
18	B₁	879	836	1.03
19	B₁	876	832	3.00
20	B₁	754	716	53.49
21	B₁	683	649	66.87
22	B₁	459	436	0.40
23	B₁	414	393	0.68
24	B₁	169	160	0.42
25	B₂	3259	3097	0.68
26	B₂	3224	3064	10.57
27	B₂	1796	1707	87.18
28	B₂	1656	1574	12.32
29	B₂	1494	1420	7.71
30	B₂	1469	1396	3.15
31	B₂	1341	1275	0.45
32	B₂	1196	1137	0.04
33	B₂	1110	1055	7.09
34	B₂	618	587	0.00
35	B₂	529	503	0.41
36	B₂	263	250	0.73

Atom	y (Å)	z (Å)
C1	0.000	0.246
C2	1.223	-0.425
C3	1.212	-1.822
C4	0.000	-2.523
C5	-1.212	-1.822
C6	-1.223	-0.425
N7	0.000	1.723
O8	-1.092	2.289
O9	1.092	2.289
H10	2.148	0.141
H11	2.153	-2.364
H12	0.000	-3.609
H13	-2.153	-2.364
H14	-2.148	0.141

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3948	2.3970	2.7683	2.3970	1.3948	1.4769	2.3168	2.3168	2.1501	3.3835	3.8552	3.3835	2.1501
C2	1.3948		1.3974	2.4280	2.8072	2.4459	2.4714	3.5672	2.7173	1.0841	2.1507	3.4111	3.8935	3.4177
C3	2.3970	1.3974		1.3995	2.4236	2.8072	3.7464	4.7129	4.1133	2.1750	1.0862	2.1591	3.4085	3.8910
C4	2.7683	2.4280	1.3995		1.3995	2.4280	4.2452	4.9340	4.9340	3.4215	2.1592	1.0869	2.1592	3.4215
C5	2.3970	2.8072	2.4236	1.3995		1.3974	3.7464	4.1133	4.7129	3.8910	3.4085	2.1591	1.0862	2.1750
C6	1.3948	2.4459	2.8072	2.4280	1.3974		2.4714	2.7173	3.5672	3.4177	3.8935	3.4111	2.1507	1.0841
N7	1.4769	2.4714	3.7464	4.2452	3.7464	2.4714		1.2300	1.2300	2.6671	4.6193	5.3320	4.6193	2.6671
O8	2.3168	3.5672	4.7129	4.9340	4.1133	2.7173	1.2300		2.1836	3.8869	5.6731	5.9987	4.7728	2.3936
O9	2.3168	2.7173	4.1133	4.9340	4.7129	3.5672	1.2300	2.1836		2.3936	4.7728	5.9987	5.6731	3.8869
H10	2.1501	1.0841	2.1750	3.4215	3.8910	3.4177	2.6671	3.8869	2.3936		2.5051	4.3217	4.9773	4.2952
H11	3.3835	2.1507	1.0862	2.1592	3.4085	3.8935	4.6193	5.6731	4.7728	2.5051		2.4875	4.3067	4.9773
H12	3.8552	3.4111	2.1591	1.0869	2.1591	3.4111	5.3320	5.9987	5.9987	4.3217	2.4875		2.4875	4.3217
H13	3.3835	3.8935	3.4085	2.1592	1.0862	2.1507	4.6193	4.7728	5.6731	4.9773	4.3067	2.4875		2.5051
H14	2.1501	3.4177	3.8910	3.4215	2.1750	1.0841	2.6671	2.3936	3.8869	4.2952	4.9773	4.3217	2.5051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.288	C1	C2	H10	119.784
C1	C6	C5	118.288	C1	C6	H14	119.784
C1	N7	O8	117.425	C1	N7	O9	117.425
C2	C1	C6	122.511	C2	C1	N7	118.745
C2	C3	C4	120.474	C2	C3	H11	119.456
C3	C2	H10	121.928	C3	C4	C5	119.965
C3	C4	H12	120.018	C4	C3	H11	120.070
C4	C5	C6	120.474	C4	C5	H13	120.070
C5	C4	H12	120.018	C5	C6	H14	121.928
C6	C1	N7	118.745	C6	C5	H13	119.456
O8	N7	O9	125.150

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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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)