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	hartrees
Energy at 0K	-435.982224
Energy at 298.15K	-435.989214
HF Energy	-434.327758
Nuclear repulsion energy	412.723672

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3100	5.96
2	A₁	3232	3080	3.61
3	A₁	3209	3058	0.25
4	A₁	1630	1553	0.11
5	A₁	1505	1434	2.83
6	A₁	1388	1323	155.40
7	A₁	1190	1134	1.79
8	A₁	1135	1082	7.83
9	A₁	1042	993	7.53
10	A₁	1013	966	0.40
11	A₁	859	819	32.05
12	A₁	687	655	11.26
13	A₁	399	380	1.92
14	A₂	972	926	0.00
15	A₂	849	809	0.00
16	A₂	397	378	0.00
17	A₂	44	42	0.00
18	B₁	963	918	0.10
19	B₁	931	887	3.90
20	B₁	800	763	17.15
21	B₁	712	678	74.71
22	B₁	610	582	0.00
23	B₁	430	410	0.86
24	B₁	168	160	0.63
25	B₂	3252	3099	1.32
26	B₂	3221	3070	6.39
27	B₂	1736	1655	119.71
28	B₂	1645	1568	15.22
29	B₂	1484	1415	0.39
30	B₂	1475	1406	7.21
31	B₂	1323	1261	0.24
32	B₂	1175	1120	0.00
33	B₂	1095	1044	6.25
34	B₂	612	583	0.01
35	B₂	524	499	0.50
36	B₂	258	246	0.59

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.219	-0.424
C3	1.208	-1.815
C4	0.000	-2.512
C5	-1.208	-1.815
C6	-1.219	-0.424
N7	0.000	1.711
O8	-1.091	2.283
O9	1.091	2.283
H10	2.138	0.143
H11	2.145	-2.355
H12	0.000	-3.593
H13	-2.145	-2.355
H14	-2.138	0.143

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3887	2.3855	2.7539	2.3855	1.3887	1.4687	2.3144	2.3144	2.1402	3.3681	3.8354	3.3681	2.1402
C2	1.3887		1.3919	2.4181	2.7972	2.4377	2.4577	3.5582	2.7097	1.0794	2.1421	3.3962	3.8787	3.4041
C3	2.3855	1.3919		1.3941	2.4151	2.7972	3.7270	4.6989	4.1002	2.1676	1.0815	2.1494	3.3953	3.8762
C4	2.7539	2.4181	1.3941		1.3941	2.4181	4.2226	4.9176	4.9176	3.4083	2.1503	1.0815	2.1503	3.4083
C5	2.3855	2.7972	2.4151	1.3941		1.3919	3.7270	4.1002	4.6989	3.8762	3.3953	2.1494	1.0815	2.1676
C6	1.3887	2.4377	2.7972	2.4181	1.3919		2.4577	2.7097	3.5582	3.4041	3.8787	3.3962	2.1421	1.0794
N7	1.4687	2.4577	3.7270	4.2226	3.7270	2.4577		1.2319	1.2319	2.6513	4.5968	5.3041	4.5968	2.6513
O8	2.3144	3.5582	4.6989	4.9176	4.1002	2.7097	1.2319		2.1815	3.8739	5.6553	5.9770	4.7566	2.3831
O9	2.3144	2.7097	4.1002	4.9176	4.6989	3.5582	1.2319	2.1815		2.3831	4.7566	5.9770	5.6553	3.8739
H10	2.1402	1.0794	2.1676	3.4083	3.8762	3.4041	2.6513	3.8739	2.3831		2.4977	4.3044	4.9577	4.2758
H11	3.3681	2.1421	1.0815	2.1503	3.3953	3.8787	4.5968	5.6553	4.7566	2.4977		2.4764	4.2892	4.9577
H12	3.8354	3.3962	2.1494	1.0815	2.1494	3.3962	5.3041	5.9770	5.9770	4.3044	2.4764		2.4764	4.3044
H13	3.3681	3.8787	3.3953	2.1503	1.0815	2.1421	4.5968	4.7566	5.6553	4.9577	4.2892	2.4764		2.4977
H14	2.1402	3.4041	3.8762	3.4083	2.1676	1.0794	2.6513	2.3831	3.8739	4.2758	4.9577	4.3044	2.4977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.167	C1	C2	H10	119.740
C1	C6	C5	118.167	C1	C6	H14	119.740
C1	N7	O8	117.695	C1	N7	O9	117.695
C2	C1	C6	122.735	C2	C1	N7	118.632
C2	C3	C4	120.446	C2	C3	H11	119.482
C3	C2	H10	122.093	C3	C4	C5	120.038
C3	C4	H12	119.981	C4	C3	H11	120.072
C4	C5	C6	120.446	C4	C5	H13	120.072
C5	C4	H12	119.981	C5	C6	H14	122.093
C6	C1	N7	118.632	C6	C5	H13	119.482
O8	N7	O9	124.609

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: MP2/aug-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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All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)