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	hartrees
Energy at 0K	-435.533282
Energy at 298.15K	-435.540234
HF Energy	-434.177873
Nuclear repulsion energy	411.722378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3115	2.55
2	A₁	3276	3084	12.90
3	A₁	3253	3062	0.76
4	A₁	1688	1589	1.88
5	A₁	1557	1465	4.77
6	A₁	1438	1354	183.83
7	A₁	1225	1153	4.13
8	A₁	1157	1089	8.41
9	A₁	1065	1002	3.77
10	A₁	1030	969	0.24
11	A₁	866	815	32.32
12	A₁	700	659	15.92
13	A₁	406	383	2.66
14	A₂	958	902	0.00
15	A₂	858	807	0.00
16	A₂	403	380	0.00
17	A₂	42	40	0.00
18	B₁	952	896	0.41
19	B₁	927	872	2.15
20	B₁	780	734	25.31
21	B₁	709	668	66.18
22	B₁	553	521	0.23
23	B₁	426	401	0.08
24	B₁	172	162	1.16
25	B₂	3309	3115	0.08
26	B₂	3266	3075	12.71
27	B₂	1710	1610	18.99
28	B₂	1629	1534	221.13
29	B₂	1526	1437	0.02
30	B₂	1367	1286	0.15
31	B₂	1338	1260	14.07
32	B₂	1203	1133	1.61
33	B₂	1125	1059	5.77
34	B₂	629	592	0.06
35	B₂	527	496	1.21
36	B₂	267	251	1.33

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.223	-0.425
C3	1.212	-1.820
C4	0.000	-2.516
C5	-1.212	-1.820
C6	-1.223	-0.425
N7	0.000	1.717
O8	-1.092	2.288
O9	1.092	2.288
H10	2.143	0.139
H11	2.149	-2.361
H12	0.000	-3.598
H13	-2.149	-2.361
H14	-2.143	0.139

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3930	2.3922	2.7580	2.3922	1.3930	1.4753	2.3198	2.3198	2.1450	3.3756	3.8404	3.3756	2.1450
C2	1.3930		1.3950	2.4220	2.8062	2.4455	2.4670	3.5672	2.7170	1.0791	2.1460	3.4005	3.8880	3.4123
C3	2.3922	1.3950		1.3977	2.4244	2.8062	3.7395	4.7110	4.1105	2.1689	1.0819	2.1520	3.4046	3.8849
C4	2.7580	2.4220	1.3977		1.3977	2.4220	4.2333	4.9272	4.9272	3.4116	2.1548	1.0823	2.1548	3.4116
C5	2.3922	2.8062	2.4244	1.3977		1.3950	3.7395	4.1105	4.7110	3.8849	3.4046	2.1520	1.0819	2.1689
C6	1.3930	2.4455	2.8062	2.4220	1.3950		2.4670	2.7170	3.5672	3.4123	3.8880	3.4005	2.1460	1.0791
N7	1.4753	2.4670	3.7395	4.2333	3.7395	2.4670		1.2328	1.2328	2.6612	4.6100	5.3157	4.6100	2.6612
O8	2.3198	3.5672	4.7110	4.9272	4.1105	2.7170	1.2328		2.1850	3.8841	5.6680	5.9874	4.7681	2.3923
O9	2.3198	2.7170	4.1105	4.9272	4.7110	3.5672	1.2328	2.1850		2.3923	4.7681	5.9874	5.6680	3.8841
H10	2.1450	1.0791	2.1689	3.4116	3.8849	3.4123	2.6612	3.8841	2.3923		2.4999	4.3079	4.9668	4.2851
H11	3.3756	2.1460	1.0819	2.1548	3.4046	3.8880	4.6100	5.6680	4.7681	2.4999		2.4800	4.2985	4.9668
H12	3.8404	3.4005	2.1520	1.0823	2.1520	3.4005	5.3157	5.9874	5.9874	4.3079	2.4800		2.4800	4.3079
H13	3.3756	3.8880	3.4046	2.1548	1.0819	2.1460	4.6100	4.7681	5.6680	4.9668	4.2985	2.4800		2.4999
H14	2.1450	3.4123	3.8849	3.4116	2.1689	1.0791	2.6612	2.3923	3.8841	4.2851	4.9668	4.3079	2.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.192	C1	C2	H10	119.847
C1	C6	C5	118.192	C1	C6	H14	119.847
C1	N7	O8	117.601	C1	N7	O9	117.601
C2	C1	C6	122.749	C2	C1	N7	118.626
C2	C3	C4	120.288	C2	C3	H11	119.555
C3	C2	H10	121.960	C3	C4	C5	120.291
C3	C4	H12	119.855	C4	C3	H11	120.157
C4	C5	C6	120.288	C4	C5	H13	120.157
C5	C4	H12	119.855	C5	C6	H14	121.960
C6	C1	N7	118.626	C6	C5	H13	119.555
O8	N7	O9	124.798

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)