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	hartrees
Energy at 0K	-436.083495
Energy at 298.15K	-436.090690
HF Energy	-434.325056
Nuclear repulsion energy	414.653595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3115	5.84
2	A₁	3254	3089	3.69
3	A₁	3222	3059	0.23
4	A₁	1652	1568	0.19
5	A₁	1523	1446	2.75
6	A₁	1411	1340	151.16
7	A₁	1210	1149	1.19
8	A₁	1151	1092	8.02
9	A₁	1053	1000	6.70
10	A₁	1024	972	0.38
11	A₁	870	826	36.59
12	A₁	696	661	12.09
13	A₁	404	384	1.96
14	A₂	1007	956	0.00
15	A₂	871	827	0.00
16	A₂	423	401	0.00
17	A₂	50	47	0.00
18	B₁	1017	965	0.29
19	B₁	966	917	5.14
20	B₁	834	792	12.73
21	B₁	735	698	82.48
22	B₁	705	669	0.55
23	B₁	458	434	0.69
24	B₁	176	167	0.59
25	B₂	3280	3114	1.42
26	B₂	3239	3075	6.73
27	B₂	1770	1680	104.90
28	B₂	1664	1580	13.90
29	B₂	1499	1423	1.03
30	B₂	1491	1416	7.65
31	B₂	1332	1265	0.40
32	B₂	1199	1139	0.02
33	B₂	1109	1053	6.93
34	B₂	618	586	0.00
35	B₂	529	502	0.49
36	B₂	260	247	0.67

Atom	y (Å)	z (Å)
C1	0.000	0.246
C2	1.211	-0.420
C3	1.202	-1.806
C4	0.000	-2.500
C5	-1.202	-1.806
C6	-1.211	-0.420
N7	0.000	1.714
O8	-1.087	2.263
O9	1.087	2.263
H10	2.125	0.143
H11	2.135	-2.342
H12	0.000	-3.576
H13	-2.135	-2.342
H14	-2.125	0.143

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3817	2.3785	2.7462	2.3785	1.3817	1.4672	2.2908	2.2908	2.1278	3.3556	3.8227	3.3556	2.1278
C2	1.3817		1.3863	2.4069	2.7830	2.4213	2.4528	3.5319	2.6852	1.0738	2.1335	3.3809	3.8588	3.3831
C3	2.3785	1.3863		1.3884	2.4049	2.7830	3.7192	4.6686	4.0703	2.1562	1.0759	2.1402	3.3802	3.8564
C4	2.7462	2.4069	1.3884		1.3884	2.4069	4.2135	4.8851	4.8851	3.3913	2.1407	1.0764	2.1407	3.3913
C5	2.3785	2.7830	2.4049	1.3884		1.3863	3.7192	4.0703	4.6686	3.8564	3.3802	2.1402	1.0759	2.1562
C6	1.3817	2.4213	2.7830	2.4069	1.3863		2.4528	2.6852	3.5319	3.3831	3.8588	3.3809	2.1335	1.0738
N7	1.4672	2.4528	3.7192	4.2135	3.7192	2.4528		1.2179	1.2179	2.6427	4.5836	5.2899	4.5836	2.6427
O8	2.2908	3.5319	4.6686	4.8851	4.0703	2.6852	1.2179		2.1741	3.8488	5.6205	5.9394	4.7230	2.3605
O9	2.2908	2.6852	4.0703	4.8851	4.6686	3.5319	1.2179	2.1741		2.3605	4.7230	5.9394	5.6205	3.8488
H10	2.1278	1.0738	2.1562	3.3913	3.8564	3.3831	2.6427	3.8488	2.3605		2.4854	4.2836	4.9322	4.2506
H11	3.3556	2.1335	1.0759	2.1407	3.3802	3.8588	4.5836	5.6205	4.7230	2.4854		2.4658	4.2698	4.9322
H12	3.8227	3.3809	2.1402	1.0764	2.1402	3.3809	5.2899	5.9394	5.9394	4.2836	2.4658		2.4658	4.2836
H13	3.3556	3.8588	3.3802	2.1407	1.0759	2.1335	4.5836	4.7230	5.6205	4.9322	4.2698	2.4658		2.4854
H14	2.1278	3.3831	3.8564	3.3913	2.1562	1.0738	2.6427	2.3605	3.8488	4.2506	4.9322	4.2836	2.4854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.475	C1	C2	H10	119.594
C1	C6	C5	118.475	C1	C6	H14	119.594
C1	N7	O8	116.805	C1	N7	O9	116.805
C2	C1	C6	122.372	C2	C1	N7	118.814
C2	C3	C4	120.332	C2	C3	H11	119.581
C3	C2	H10	121.931	C3	C4	C5	120.015
C3	C4	H12	119.993	C4	C3	H11	120.087
C4	C5	C6	120.332	C4	C5	H13	120.087
C5	C4	H12	119.993	C5	C6	H14	121.931
C6	C1	N7	118.814	C6	C5	H13	119.581
O8	N7	O9	126.391

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)