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	hartrees
Energy at 0K	-435.473418
Energy at 298.15K	-435.480378
HF Energy	-434.170371
Nuclear repulsion energy	412.416185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3097	2.21
2	A₁	3237	3064	10.97
3	A₁	3215	3043	0.62
4	A₁	1697	1607	1.10
5	A₁	1562	1478	0.64
6	A₁	1501	1421	190.59
7	A₁	1233	1167	1.80
8	A₁	1176	1114	10.18
9	A₁	1072	1015	4.89
10	A₁	1036	980	0.20
11	A₁	885	838	36.62
12	A₁	709	671	16.30
13	A₁	411	389	2.89
14	A₂	938	888	0.00
15	A₂	848	803	0.00
16	A₂	406	384	0.00
17	A₂	38	36	0.00
18	B₁	930	880	0.72
19	B₁	910	861	2.61
20	B₁	784	742	19.42
21	B₁	715	677	85.28
22	B₁	563	533	0.00
23	B₁	431	408	0.14
24	B₁	174	165	1.13
25	B₂	3272	3097	0.58
26	B₂	3228	3055	11.23
27	B₂	1789	1694	221.17
28	B₂	1701	1610	44.67
29	B₂	1531	1449	3.51
30	B₂	1368	1295	0.11
31	B₂	1347	1275	11.89
32	B₂	1211	1146	0.90
33	B₂	1133	1072	6.20
34	B₂	633	599	0.03
35	B₂	536	507	1.23
36	B₂	270	256	1.28

Atom	y (Å)	z (Å)
C1	0.000	0.242
C2	1.222	-0.425
C3	1.210	-1.818
C4	0.000	-2.515
C5	-1.210	-1.818
C6	-1.222	-0.425
N7	0.000	1.713
O8	-1.083	2.288
O9	1.083	2.288
H10	2.148	0.139
H11	2.153	-2.361
H12	0.000	-3.603
H13	-2.153	-2.361
H14	-2.148	0.139

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3916	2.3889	2.7563	2.3889	1.3916	1.4709	2.3151	2.3151	2.1502	3.3776	3.8444	3.3776	2.1502
C2	1.3916		1.3934	2.4206	2.8024	2.4431	2.4619	3.5594	2.7163	1.0845	2.1484	3.4046	3.8903	3.4162
C3	2.3889	1.3934		1.3960	2.4199	2.8024	3.7324	4.7029	4.1081	2.1706	1.0878	2.1560	3.4062	3.8867
C4	2.7563	2.4206	1.3960		1.3960	2.4206	4.2272	4.9231	4.9231	3.4142	2.1582	1.0881	2.1582	3.4142
C5	2.3889	2.8024	2.4199	1.3960		1.3934	3.7324	4.1081	4.7029	3.8867	3.4062	2.1560	1.0878	2.1706
C6	1.3916	2.4431	2.8024	2.4206	1.3934		2.4619	2.7163	3.5594	3.4162	3.8903	3.4046	2.1484	1.0845
N7	1.4709	2.4619	3.7324	4.2272	3.7324	2.4619		1.2262	1.2262	2.6623	4.6074	5.3153	4.6074	2.6623
O8	2.3151	3.5594	4.7029	4.9231	4.1081	2.7163	1.2262		2.1658	3.8799	5.6640	5.9893	4.7704	2.3979
O9	2.3151	2.7163	4.1081	4.9231	4.7029	3.5594	1.2262	2.1658		2.3979	4.7704	5.9893	5.6640	3.8799
H10	2.1502	1.0845	2.1706	3.4142	3.8867	3.4162	2.6623	3.8799	2.3979		2.5004	4.3147	4.9745	4.2955
H11	3.3776	2.1484	1.0878	2.1582	3.4062	3.8903	4.6074	5.6640	4.7704	2.5004		2.4852	4.3054	4.9745
H12	3.8444	3.4046	2.1560	1.0881	2.1560	3.4046	5.3153	5.9893	5.9893	4.3147	2.4852		2.4852	4.3147
H13	3.3776	3.8903	3.4062	2.1582	1.0878	2.1484	4.6074	4.7704	5.6640	4.9745	4.3054	2.4852		2.5004
H14	2.1502	3.4162	3.8867	3.4142	2.1706	1.0845	2.6623	2.3979	3.8799	4.2955	4.9745	4.3147	2.5004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.140	C1	C2	H10	120.032
C1	C6	C5	118.140	C1	C6	H14	120.032
C1	N7	O8	117.980	C1	N7	O9	117.980
C2	C1	C6	122.764	C2	C1	N7	118.618
C2	C3	C4	120.401	C2	C3	H11	119.454
C3	C2	H10	121.828	C3	C4	C5	120.154
C3	C4	H12	119.923	C4	C3	H11	120.145
C4	C5	C6	120.401	C4	C5	H13	120.145
C5	C4	H12	119.923	C5	C6	H14	121.828
C6	C1	N7	118.618	C6	C5	H13	119.454
O8	N7	O9	124.040

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

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

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)