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	hartrees
Energy at 0K	-435.507591
Energy at 298.15K	-435.514610
HF Energy	-434.171473
Nuclear repulsion energy	413.217596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3297	3094	2.89
2	A₁	3265	3063	9.51
3	A₁	3243	3043	0.62
4	A₁	1703	1598	1.81
5	A₁	1569	1473	0.52
6	A₁	1515	1422	206.08
7	A₁	1239	1163	1.45
8	A₁	1184	1111	14.32
9	A₁	1076	1010	4.77
10	A₁	1039	975	0.27
11	A₁	892	837	35.10
12	A₁	713	669	16.89
13	A₁	415	389	2.96
14	A₂	945	887	0.00
15	A₂	857	804	0.00
16	A₂	409	384	0.00
17	A₂	44	42	0.00
18	B₁	937	879	1.01
19	B₁	918	861	2.35
20	B₁	792	743	18.76
21	B₁	723	678	87.95
22	B₁	567	532	0.01
23	B₁	436	409	0.15
24	B₁	176	165	1.14
25	B₂	3297	3094	1.01
26	B₂	3256	3055	10.08
27	B₂	1806	1695	229.03
28	B₂	1706	1601	37.51
29	B₂	1539	1444	4.02
30	B₂	1376	1291	0.10
31	B₂	1346	1263	11.92
32	B₂	1216	1141	1.21
33	B₂	1138	1067	6.29
34	B₂	636	597	0.03
35	B₂	541	508	1.33
36	B₂	272	255	1.24

Atom	y (Å)	z (Å)
C1	0.000	0.246
C2	1.220	-0.423
C3	1.210	-1.816
C4	0.000	-2.512
C5	-1.210	-1.816
C6	-1.220	-0.423
N7	0.000	1.719
O8	-1.083	2.279
O9	1.083	2.279
H10	2.145	0.140
H11	2.151	-2.358
H12	0.000	-3.599
H13	-2.151	-2.358
H14	-2.145	0.140

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3911	2.3907	2.7582	2.3907	1.3911	1.4727	2.3034	2.3034	2.1481	3.3771	3.8447	3.3771	2.1481
C2	1.3911		1.3930	2.4190	2.8003	2.4392	2.4647	3.5501	2.7055	1.0834	2.1470	3.4017	3.8860	3.4117
C3	2.3907	1.3930		1.3956	2.4193	2.8003	3.7360	4.6932	4.0970	2.1678	1.0857	2.1543	3.4036	3.8834
C4	2.7582	2.4190	1.3956		1.3956	2.4190	4.2308	4.9120	4.9120	3.4108	2.1561	1.0865	2.1561	3.4108
C5	2.3907	2.8003	2.4193	1.3956		1.3930	3.7360	4.0970	4.6932	3.8834	3.4036	2.1543	1.0857	2.1678
C6	1.3911	2.4392	2.8003	2.4190	1.3930		2.4647	2.7055	3.5501	3.4117	3.8860	3.4017	2.1470	1.0834
N7	1.4727	2.4647	3.7360	4.2308	3.7360	2.4647		1.2194	1.2194	2.6640	4.6089	5.3174	4.6089	2.6640
O8	2.3034	3.5501	4.6932	4.9120	4.0970	2.7055	1.2194		2.1661	3.8731	5.6529	5.9766	4.7580	2.3888
O9	2.3034	2.7055	4.0970	4.9120	4.6932	3.5501	1.2194	2.1661		2.3888	4.7580	5.9766	5.6529	3.8731
H10	2.1481	1.0834	2.1678	3.4108	3.8834	3.4117	2.6640	3.8731	2.3888		2.4972	4.3100	4.9691	4.2909
H11	3.3771	2.1470	1.0857	2.1561	3.4036	3.8860	4.6089	5.6529	4.7580	2.4972		2.4829	4.3011	4.9691
H12	3.8447	3.4017	2.1543	1.0865	2.1543	3.4017	5.3174	5.9766	5.9766	4.3100	2.4829		2.4829	4.3100
H13	3.3771	3.8860	3.4036	2.1561	1.0857	2.1470	4.6089	4.7580	5.6529	4.9691	4.3011	2.4829		2.4972
H14	2.1481	3.4117	3.8834	3.4108	2.1678	1.0834	2.6640	2.3888	3.8731	4.2909	4.9691	4.3100	2.4972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.343	C1	C2	H10	119.969
C1	C6	C5	118.343	C1	C6	H14	119.969
C1	N7	O8	117.354	C1	N7	O9	117.354
C2	C1	C6	122.497	C2	C1	N7	118.752
C2	C3	C4	120.326	C2	C3	H11	119.522
C3	C2	H10	121.688	C3	C4	C5	120.164
C3	C4	H12	119.918	C4	C3	H11	120.152
C4	C5	C6	120.326	C4	C5	H13	120.152
C5	C4	H12	119.918	C5	C6	H14	121.688
C6	C1	N7	118.752	C6	C5	H13	119.522
O8	N7	O9	125.292

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)