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	hartrees
Energy at 0K	-436.810500
Energy at 298.15K	-436.817565
HF Energy	-436.810500
Nuclear repulsion energy	412.395733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3120	3.90
2	A₁	3204	3091	13.21
3	A₁	3180	3069	0.87
4	A₁	1622	1566	3.18
5	A₁	1504	1451	9.89
6	A₁	1379	1331	252.62
7	A₁	1191	1149	1.87
8	A₁	1115	1076	28.47
9	A₁	1038	1002	4.53
10	A₁	1010	975	0.13
11	A₁	855	825	31.39
12	A₁	681	658	9.93
13	A₁	391	377	1.38
14	A₂	982	947	0.00
15	A₂	864	834	0.00
16	A₂	414	400	0.00
17	A₂	63	61	0.00
18	B₁	1009	974	0.40
19	B₁	968	934	2.84
20	B₁	822	793	7.86
21	B₁	722	697	62.76
22	B₁	693	669	2.68
23	B₁	447	431	0.07
24	B₁	169	163	0.95
25	B₂	3233	3120	0.00
26	B₂	3194	3082	13.19
27	B₂	1655	1597	44.88
28	B₂	1603	1547	163.87
29	B₂	1485	1433	0.82
30	B₂	1369	1321	8.71
31	B₂	1323	1277	1.13
32	B₂	1180	1138	0.13
33	B₂	1091	1053	8.12
34	B₂	609	587	0.05
35	B₂	521	503	1.15
36	B₂	250	241	1.10

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.220	-0.425
C3	1.211	-1.817
C4	0.000	-2.511
C5	-1.211	-1.817
C6	-1.220	-0.425
N7	0.000	1.716
O8	-1.090	2.282
O9	1.090	2.282
H10	2.138	0.148
H11	2.151	-2.359
H12	0.000	-3.596
H13	-2.151	-2.359
H14	-2.138	0.148

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3910	2.3901	2.7543	2.3901	1.3910	1.4722	2.3119	2.3119	2.1405	3.3763	3.8395	3.3763	2.1405
C2	1.3910		1.3919	2.4164	2.8015	2.4397	2.4638	3.5589	2.7102	1.0824	2.1465	3.3976	3.8863	3.4067
C3	2.3901	1.3919		1.3961	2.4229	2.8015	3.7345	4.7011	4.1008	2.1722	1.0847	2.1525	3.4059	3.8834
C4	2.7543	2.4164	1.3961		1.3961	2.4164	4.2266	4.9155	4.9155	3.4118	2.1563	1.0852	2.1563	3.4118
C5	2.3901	2.8015	2.4229	1.3961		1.3919	3.7345	4.1008	4.7011	3.8834	3.4059	2.1525	1.0847	2.1722
C6	1.3910	2.4397	2.8015	2.4164	1.3919		2.4638	2.7102	3.5589	3.4067	3.8863	3.3976	2.1465	1.0824
N7	1.4722	2.4638	3.7345	4.2266	3.7345	2.4638		1.2287	1.2287	2.6517	4.6075	5.3117	4.6075	2.6517
O8	2.3119	3.5589	4.7011	4.9155	4.1008	2.7102	1.2287		2.1806	3.8705	5.6609	5.9785	4.7608	2.3780
O9	2.3119	2.7102	4.1008	4.9155	4.7011	3.5589	1.2287	2.1806		2.3780	4.7608	5.9785	5.6609	3.8705
H10	2.1405	1.0824	2.1722	3.4118	3.8834	3.4067	2.6517	3.8705	2.3780		2.5066	4.3114	4.9681	4.2768
H11	3.3763	2.1465	1.0847	2.1563	3.4059	3.8863	4.6075	5.6609	4.7608	2.5066		2.4814	4.3020	4.9681
H12	3.8395	3.3976	2.1525	1.0852	2.1525	3.3976	5.3117	5.9785	5.9785	4.3114	2.4814		2.4814	4.3114
H13	3.3763	3.8863	3.4059	2.1563	1.0847	2.1465	4.6075	4.7608	5.6609	4.9681	4.3020	2.4814		2.5066
H14	2.1405	3.4067	3.8834	3.4118	2.1722	1.0824	2.6517	2.3780	3.8705	4.2768	4.9681	4.3114	2.5066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.375	C1	C2	H10	119.341
C1	C6	C5	118.375	C1	C6	H14	119.341
C1	N7	O8	117.455	C1	N7	O9	117.455
C2	C1	C6	122.558	C2	C1	N7	118.721
C2	C3	C4	120.153	C2	C3	H11	119.637
C3	C2	H10	122.284	C3	C4	C5	120.386
C3	C4	H12	119.807	C4	C3	H11	120.209
C4	C5	C6	120.153	C4	C5	H13	120.209
C5	C4	H12	119.807	C5	C6	H14	122.284
C6	C1	N7	118.721	C6	C5	H13	119.637
O8	N7	O9	125.089

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)