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	hartrees
Energy at 0K	-432.644217
Energy at 298.15K	-432.651188
Nuclear repulsion energy	405.035688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3086	3.04
2	A₁	3225	3057	7.63
3	A₁	3200	3033	0.19
4	A₁	1598	1515	1.73
5	A₁	1524	1445	17.15
6	A₁	1268	1202	32.80
7	A₁	1232	1168	10.59
8	A₁	1094	1037	0.20
9	A₁	1048	994	8.27
10	A₁	1017	964	0.34
11	A₁	784	743	19.11
12	A₁	679	643	24.88
13	A₁	400	379	4.98
14	A₂	953	904	0.00
15	A₂	859	814	0.00
16	A₂	429	406	0.00
17	A₂	70	66	0.00
18	B₁	941	892	0.78
19	B₁	922	874	10.34
20	B₁	771	731	81.66
21	B₁	667	632	7.18
22	B₁	627	595	26.48
23	B₁	436	413	0.61
24	B₁	180	170	0.24
25	B₂	3254	3085	0.89
26	B₂	3211	3044	8.81
27	B₂	1744	1654	0.08
28	B₂	1608	1524	7.88
29	B₂	1504	1426	10.67
30	B₂	1364	1293	2.67
31	B₂	1338	1269	1.96
32	B₂	1238	1173	0.58
33	B₂	1107	1049	6.41
34	B₂	649	615	0.01
35	B₂	485	460	0.25
36	B₂	259	245	1.24

Atom	y (Å)	z (Å)
C1	0.000	0.235
C2	1.225	-0.435
C3	1.218	-1.839
C4	0.000	-2.544
C5	-1.218	-1.839
C6	-1.225	-0.435
N7	0.000	1.728
O8	-1.159	2.322
O9	1.159	2.322
H10	2.142	0.141
H11	2.161	-2.379
H12	0.000	-3.630
H13	-2.161	-2.379
H14	-2.142	0.141

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3959	2.4055	2.7787	2.4055	1.3959	1.4926	2.3867	2.3867	2.1442	3.3915	3.8647	3.3915	2.1442
C2	1.3959		1.4046	2.4389	2.8181	2.4497	2.4850	3.6440	2.7568	1.0831	2.1580	3.4218	3.9043	3.4159
C3	2.4055	1.4046		1.4073	2.4367	2.8181	3.7691	4.7919	4.1610	2.1853	1.0861	2.1657	3.4219	3.9006
C4	2.7787	2.4389	1.4073		1.4073	2.4389	4.2712	5.0012	5.0012	3.4347	2.1670	1.0861	2.1670	3.4347
C5	2.4055	2.8181	2.4367	1.4073		1.4046	3.7691	4.1610	4.7919	3.9006	3.4219	2.1657	1.0861	2.1853
C6	1.3959	2.4497	2.8181	2.4389	1.4046		2.4850	2.7568	3.6440	3.4159	3.9043	3.4218	2.1580	1.0831
N7	1.4926	2.4850	3.7691	4.2712	3.7691	2.4850		1.3023	1.3023	2.6656	4.6405	5.3573	4.6405	2.6656
O8	2.3867	3.6440	4.7919	5.0012	4.1610	2.7568	1.3023		2.3181	3.9562	5.7547	6.0630	4.8061	2.3916
O9	2.3867	2.7568	4.1610	5.0012	4.7919	3.6440	1.3023	2.3181		2.3916	4.8061	6.0630	5.7547	3.9562
H10	2.1442	1.0831	2.1853	3.4347	3.9006	3.4159	2.6656	3.9562	2.3916		2.5204	4.3369	4.9867	4.2843
H11	3.3915	2.1580	1.0861	2.1670	3.4219	3.9043	4.6405	5.7547	4.8061	2.5204		2.4966	4.3215	4.9867
H12	3.8647	3.4218	2.1657	1.0861	2.1657	3.4218	5.3573	6.0630	6.0630	4.3369	2.4966		2.4966	4.3369
H13	3.3915	3.9043	3.4219	2.1670	1.0861	2.1580	4.6405	4.8061	5.7547	4.9867	4.3215	2.4966		2.5204
H14	2.1442	3.4159	3.9006	3.4347	2.1853	1.0831	2.6656	2.3916	3.9562	4.2843	4.9867	4.3369	2.5204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.400	C1	C2	H10	119.218
C1	C6	C5	118.400	C1	C6	H14	119.218
C1	N7	O8	117.128	C1	N7	O9	117.128
C2	C1	C6	122.669	C2	C1	N7	118.666
C2	C3	C4	120.303	C2	C3	H11	119.544
C3	C2	H10	122.382	C3	C4	C5	119.925
C3	C4	H12	120.038	C4	C3	H11	120.153
C4	C5	C6	120.303	C4	C5	H13	120.153
C5	C4	H12	120.038	C5	C6	H14	122.382
C6	C1	N7	118.666	C6	C5	H13	119.544
O8	N7	O9	125.744

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: MP2=FULL/3-21G*

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=FULL/3-21G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)