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	hartrees
Energy at 0K	-435.707666
Energy at 298.15K
HF Energy	-434.304651
Nuclear repulsion energy	411.928578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3101	5.00
2	A₁	3249	3080	6.13
3	A₁	3227	3059	0.19
4	A₁	1640	1555	0.00
5	A₁	1519	1440	4.77
6	A₁	1378	1306	139.05
7	A₁	1207	1144	1.73
8	A₁	1135	1076	8.65
9	A₁	1048	994	4.77
10	A₁	1006	954	0.45
11	A₁	864	819	36.96
12	A₁	692	656	9.95
13	A₁	399	378	1.54
14	A₂	724	686	0.00
15	A₂	635	602	0.00
16	A₂	59i	56i	0.00
17	A₂	218i	206i	0.00
18	B₁	782	741	0.94
19	B₁	708	672	22.91
20	B₁	630	597	73.08
21	B₁	591	561	10.88
22	B₁	137	130	0.44
23	B₁	375i	356i	1.84
24	B₁	1740i	1649i	1.73
25	B₂	3271	3101	0.92
26	B₂	3239	3070	8.40
27	B₂	1753	1661	100.66
28	B₂	1653	1567	15.50
29	B₂	1496	1418	4.95
30	B₂	1453	1378	3.28
31	B₂	1340	1270	0.24
32	B₂	1196	1134	0.00
33	B₂	1110	1052	5.86
34	B₂	620	587	0.00
35	B₂	523	496	0.28
36	B₂	259	246	0.72

Atom	y (Å)	z (Å)
C1	0.000	0.248
C2	1.216	-0.421
C3	1.206	-1.811
C4	0.000	-2.509
C5	-1.206	-1.811
C6	-1.216	-0.421
N7	0.000	1.727
O8	-1.102	2.267
O9	1.102	2.267
H10	2.141	0.139
H11	2.145	-2.349
H12	0.000	-3.592
H13	-2.145	-2.349
H14	-2.141	0.139

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3879	2.3861	2.7568	2.3861	1.3879	1.4791	2.3004	2.3004	2.1435	3.3679	3.8395	3.3679	2.1435
C2	1.3879		1.3906	2.4168	2.7929	2.4327	2.4681	3.5494	2.6902	1.0809	2.1401	3.3963	3.8750	3.4035
C3	2.3861	1.3906		1.3932	2.4115	2.7929	3.7379	4.6859	4.0797	2.1631	1.0821	2.1504	3.3935	3.8735
C4	2.7568	2.4168	1.3932		1.3932	2.4168	4.2360	4.9017	4.9017	3.4055	2.1508	1.0827	2.1508	3.4055
C5	2.3861	2.7929	2.4115	1.3932		1.3906	3.7379	4.0797	4.6859	3.8735	3.3935	2.1504	1.0821	2.1631
C6	1.3879	2.4327	2.7929	2.4168	1.3906		2.4681	2.6902	3.5494	3.4035	3.8750	3.3963	2.1401	1.0809
N7	1.4791	2.4681	3.7379	4.2360	3.7379	2.4681		1.2272	1.2272	2.6652	4.6057	5.3186	4.6057	2.6652
O8	2.3004	3.5494	4.6859	4.9017	4.0797	2.6902	1.2272		2.2038	3.8784	5.6435	5.9616	4.7324	2.3678
O9	2.3004	2.6902	4.0797	4.9017	4.6859	3.5494	1.2272	2.2038		2.3678	4.7324	5.9616	5.6435	3.8784
H10	2.1435	1.0809	2.1631	3.4055	3.8735	3.4035	2.6652	3.8784	2.3678		2.4883	4.3017	4.9556	4.2816
H11	3.3679	2.1401	1.0821	2.1508	3.3935	3.8750	4.6057	5.6435	4.7324	2.4883		2.4789	4.2896	4.9556
H12	3.8395	3.3963	2.1504	1.0827	2.1504	3.3963	5.3186	5.9616	5.9616	4.3017	2.4789		2.4789	4.3017
H13	3.3679	3.8750	3.3935	2.1508	1.0821	2.1401	4.6057	4.7324	5.6435	4.9556	4.2896	2.4789		2.4883
H14	2.1435	3.4035	3.8735	3.4055	2.1631	1.0809	2.6652	2.3678	3.8784	4.2816	4.9556	4.3017	2.4883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.356	C1	C2	H10	119.999
C1	C6	C5	118.356	C1	C6	H14	119.999
C1	N7	O8	116.118	C1	N7	O9	116.118
C2	C1	C6	122.417	C2	C1	N7	118.791
C2	C3	C4	120.496	C2	C3	H11	119.361
C3	C2	H10	121.645	C3	C4	C5	119.878
C3	C4	H12	120.061	C4	C3	H11	120.143
C4	C5	C6	120.496	C4	C5	H13	120.143
C5	C4	H12	120.061	C5	C6	H14	121.645
C6	C1	N7	118.791	C6	C5	H13	119.361
O8	N7	O9	127.765

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)