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	hartrees
Energy at 0K	-434.267914
Energy at 298.15K	-434.275493
Nuclear repulsion energy	417.599383

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3417	3090	2.16
2	A₁	3375	3052	20.54
3	A₁	3349	3029	1.71
4	A₁	1785	1614	5.95
5	A₁	1652	1494	12.46
6	A₁	1632	1476	319.07
7	A₁	1291	1168	4.06
8	A₁	1234	1116	18.68
9	A₁	1116	1010	3.43
10	A₁	1088	984	0.12
11	A₁	972	879	45.10
12	A₁	755	683	17.66
13	A₁	433	392	3.61
14	A₂	1109	1003	0.00
15	A₂	949	859	0.00
16	A₂	455	412	0.00
17	A₂	50	45	0.00
18	B₁	1125	1018	0.05
19	B₁	1074	972	4.08
20	B₁	890	805	5.75
21	B₁	803	727	111.40
22	B₁	741	670	18.32
23	B₁	486	440	0.55
24	B₁	191	173	1.37
25	B₂	3417	3090	0.01
26	B₂	3364	3043	18.86
27	B₂	1852	1675	406.53
28	B₂	1773	1603	145.92
29	B₂	1613	1459	0.37
30	B₂	1460	1320	0.02
31	B₂	1349	1220	15.83
32	B₂	1219	1102	22.42
33	B₂	1172	1060	0.36
34	B₂	670	606	0.16
35	B₂	572	517	2.48
36	B₂	284	256	1.74

Atom	y (Å)	z (Å)
C1	0.000	0.246
C2	1.210	-0.421
C3	1.203	-1.803
C4	0.000	-2.492
C5	-1.203	-1.803
C6	-1.210	-0.421
N7	0.000	1.711
O8	-1.052	2.260
O9	1.052	2.260
H10	2.127	0.133
H11	2.133	-2.340
H12	0.000	-3.567
H13	-2.133	-2.340
H14	-2.127	0.133

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3818	2.3764	2.7380	2.3764	1.3818	1.4649	2.2724	2.2724	2.1298	3.3523	3.8129	3.3523	2.1298
C2	1.3818		1.3828	2.3989	2.7811	2.4205	2.4513	3.5079	2.6858	1.0708	2.1296	3.3709	3.8552	3.3827
C3	2.3764	1.3828		1.3858	2.4054	2.7811	3.7145	4.6473	4.0667	2.1456	1.0741	2.1345	3.3789	3.8517
C4	2.7380	2.3989	1.3858		1.3858	2.3989	4.2029	4.8673	4.8673	3.3783	2.1387	1.0749	2.1387	3.3783
C5	2.3764	2.7811	2.4054	1.3858		1.3828	3.7145	4.0667	4.6473	3.8517	3.3789	2.1345	1.0741	2.1456
C6	1.3818	2.4205	2.7811	2.3989	1.3828		2.4513	2.6858	3.5079	3.3827	3.8552	3.3709	2.1296	1.0708
N7	1.4649	2.4513	3.7145	4.2029	3.7145	2.4513		1.1866	1.1866	2.6482	4.5782	5.2778	4.5782	2.6482
O8	2.2724	3.5079	4.6473	4.8673	4.0667	2.6858	1.1866		2.1035	3.8248	5.5953	5.9214	4.7257	2.3836
O9	2.2724	2.6858	4.0667	4.8673	4.6473	3.5079	1.1866	2.1035		2.3836	4.7257	5.9214	5.5953	3.8248
H10	2.1298	1.0708	2.1456	3.3783	3.8517	3.3827	2.6482	3.8248	2.3836		2.4729	4.2675	4.9258	4.2535
H11	3.3523	2.1296	1.0741	2.1387	3.3789	3.8552	4.5782	5.5953	4.7257	2.4729		2.4610	4.2667	4.9258
H12	3.8129	3.3709	2.1345	1.0749	2.1345	3.3709	5.2778	5.9214	5.9214	4.2675	2.4610		2.4610	4.2675
H13	3.3523	3.8552	3.3789	2.1387	1.0741	2.1296	4.5782	4.7257	5.5953	4.9258	4.2667	2.4610		2.4729
H14	2.1298	3.3827	3.8517	3.3783	2.1456	1.0708	2.6482	2.3836	3.8248	4.2535	4.9258	4.2675	2.4729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.538	C1	C2	H10	120.011
C1	C6	C5	118.538	C1	C6	H14	120.011
C1	N7	O8	117.583	C1	N7	O9	117.583
C2	C1	C6	122.297	C2	C1	N7	118.851
C2	C3	C4	120.100	C2	C3	H11	119.645
C3	C2	H10	121.451	C3	C4	C5	120.426
C3	C4	H12	119.787	C4	C3	H11	120.255
C4	C5	C6	120.100	C4	C5	H13	120.255
C5	C4	H12	119.787	C5	C6	H14	121.451
C6	C1	N7	118.851	C6	C5	H13	119.645
O8	N7	O9	124.833

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: HF/6-311G*

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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Number	Element	Mulliken
1	C	0.134
2	C	-0.183
3	C	-0.227
4	C	-0.181
5	C	-0.227
6	C	-0.183
7	N	0.366
8	O	-0.382
9	O	-0.382
10	H	0.281
11	H	0.236
12	H	0.234
13	H	0.236
14	H	0.281

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)