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	hartrees
Energy at 0K	-436.775744
Energy at 298.15K	-436.782761
HF Energy	-436.775744
Nuclear repulsion energy	411.411886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3118	3.23
2	A₁	3219	3089	17.50
3	A₁	3196	3066	0.98
4	A₁	1641	1575	4.06
5	A₁	1523	1461	7.34
6	A₁	1381	1325	274.01
7	A₁	1204	1155	3.17
8	A₁	1122	1077	28.77
9	A₁	1046	1004	3.66
10	A₁	1015	974	0.19
11	A₁	852	817	31.10
12	A₁	684	656	11.34
13	A₁	392	376	1.43
14	A₂	986	946	0.00
15	A₂	858	824	0.00
16	A₂	414	398	0.00
17	A₂	63	60	0.00
18	B₁	1009	968	0.24
19	B₁	960	921	3.73
20	B₁	803	770	14.93
21	B₁	712	683	69.82
22	B₁	686	658	3.29
23	B₁	443	425	0.09
24	B₁	170	163	1.05
25	B₂	3250	3118	0.03
26	B₂	3210	3079	15.89
27	B₂	1669	1601	30.54
28	B₂	1611	1545	170.53
29	B₂	1502	1441	0.30
30	B₂	1386	1330	9.67
31	B₂	1343	1288	0.99
32	B₂	1194	1146	0.15
33	B₂	1104	1059	7.96
34	B₂	614	589	0.04
35	B₂	522	501	1.02
36	B₂	252	241	1.20

Atom	y (Å)	z (Å)
C1	0.000	0.247
C2	1.222	-0.427
C3	1.214	-1.823
C4	0.000	-2.520
C5	-1.214	-1.823
C6	-1.222	-0.427
N7	0.000	1.728
O8	-1.092	2.288
O9	1.092	2.288
H10	2.146	0.139
H11	2.155	-2.365
H12	0.000	-3.607
H13	-2.155	-2.365
H14	-2.146	0.139

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3952	2.4002	2.7675	2.4002	1.3952	1.4807	2.3141	2.3141	2.1482	3.3867	3.8541	3.3867	2.1482
C2	1.3952		1.3964	2.4237	2.8074	2.4431	2.4770	3.5665	2.7177	1.0837	2.1515	3.4065	3.8934	3.4143
C3	2.4002	1.3964		1.3998	2.4279	2.8074	3.7530	4.7134	4.1128	2.1725	1.0860	2.1575	3.4123	3.8907
C4	2.7675	2.4237	1.3998		1.3998	2.4237	4.2483	4.9303	4.9303	3.4171	2.1605	1.0866	2.1605	3.4171
C5	2.4002	2.8074	2.4279	1.3998		1.3964	3.7530	4.1128	4.7134	3.8907	3.4123	2.1575	1.0860	2.1725
C6	1.3952	2.4431	2.8074	2.4237	1.3964		2.4770	2.7177	3.5665	3.4143	3.8934	3.4065	2.1515	1.0837
N7	1.4807	2.4770	3.7530	4.2483	3.7530	2.4770		1.2267	1.2267	2.6697	4.6260	5.3349	4.6260	2.6697
O8	2.3141	3.5665	4.7134	4.9303	4.1128	2.7177	1.2267		2.1831	3.8851	5.6737	5.9948	4.7731	2.3930
O9	2.3141	2.7177	4.1128	4.9303	4.7134	3.5665	1.2267	2.1831		2.3930	4.7731	5.9948	5.6737	3.8851
H10	2.1482	1.0837	2.1725	3.4171	3.8907	3.4143	2.6697	3.8851	2.3930		2.5047	4.3171	4.9767	4.2910
H11	3.3867	2.1515	1.0860	2.1605	3.4123	3.8934	4.6260	5.6737	4.7731	2.5047		2.4870	4.3100	4.9767
H12	3.8541	3.4065	2.1575	1.0866	2.1575	3.4065	5.3349	5.9948	5.9948	4.3171	2.4870		2.4870	4.3171
H13	3.3867	3.8934	3.4123	2.1605	1.0860	2.1515	4.6260	4.7731	5.6737	4.9767	4.3100	2.4870		2.5047
H14	2.1482	3.4143	3.8907	3.4171	2.1725	1.0837	2.6697	2.3930	3.8851	4.2910	4.9767	4.3171	2.5047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.582	C1	C2	H10	119.606
C1	C6	C5	118.582	C1	C6	H14	119.606
C1	N7	O8	117.149	C1	N7	O9	117.149
C2	C1	C6	122.211	C2	C1	N7	118.894
C2	C3	C4	120.174	C2	C3	H11	119.632
C3	C2	H10	121.812	C3	C4	C5	120.276
C3	C4	H12	119.862	C4	C3	H11	120.194
C4	C5	C6	120.174	C4	C5	H13	120.194
C5	C4	H12	119.862	C5	C6	H14	121.812
C6	C1	N7	118.894	C6	C5	H13	119.632
O8	N7	O9	125.703

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: TPSSh/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.251
2	C	-0.165
3	C	-0.172
4	C	-0.135
5	C	-0.172
6	C	-0.165
7	N	0.379
8	O	-0.390
9	O	-0.390
10	H	0.213
11	H	0.179
12	H	0.176
13	H	0.179
14	H	0.213

<r²>	313.841
(<r²>)^1/2	17.716

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: TPSSh/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)