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	hartrees
Energy at 0K	-430.934209
Energy at 298.15K	-430.940045
Nuclear repulsion energy	394.440056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3372	3120	1.52
2	A₁	3354	3103	9.57
3	A₁	3341	3091	7.86
4	A₁	1641	1519	0.02
5	A₁	1528	1414	11.23
6	A₁	1189	1100	0.00
7	A₁	1146	1061	72.87
8	A₁	1078	997	18.94
9	A₁	1036	958	4.27
10	A₁	1018	942	1.23
11	A₁	740	684	24.71
12	A₁	611	566	22.75
13	A₁	319	295	0.01
14	A₂	987	913	0.00
15	A₂	864	800	0.00
16	A₂	407	377	0.00
17	A₂	63	58	0.00
18	B₁	1005	930	0.10
19	B₁	935	865	2.29
20	B₁	758	701	30.45
21	B₁	693	641	4.25
22	B₁	561	519	4.35
23	B₁	411	380	0.02
24	B₁	150	139	0.17
25	B₂	3362	3110	11.32
26	B₂	3346	3095	6.38
27	B₂	1663	1538	0.25
28	B₂	1524	1410	23.04
29	B₂	1457	1348	4.46
30	B₂	1335	1235	0.00
31	B₂	1323	1224	2.80
32	B₂	1204	1114	0.09
33	B₂	1081	1000	1.74
34	B₂	623	576	0.03
35	B₂	452	418	0.38
36	B₂	159	147	0.59

Atom	y (Å)	z (Å)
C1	0.000	0.209
C2	1.244	-0.473
C3	1.237	-1.894
C4	0.000	-2.600
C5	-1.237	-1.894
C6	-1.244	-0.473
N7	0.000	1.802
O8	-1.199	2.406
O9	1.199	2.406
H10	2.179	0.121
H11	2.193	-2.451
H12	0.000	-3.707
H13	-2.193	-2.451
H14	-2.179	0.121

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.4188	2.4401	2.8091	2.4401	1.4188	1.5934	2.5035	2.5035	2.1811	3.4477	3.9155	3.4477	2.1811
C2	1.4188		1.4214	2.4644	2.8596	2.4885	2.5932	3.7765	2.8798	1.1079	2.1941	3.4648	3.9661	3.4748
C3	2.4401	1.4214		1.4243	2.4741	2.8596	3.8981	4.9429	4.3009	2.2250	1.1066	2.1943	3.4753	3.9667
C4	2.8091	2.4644	1.4243		1.4243	2.4644	4.4025	5.1483	5.1483	3.4865	2.1984	1.1065	2.1984	3.4865
C5	2.4401	2.8596	2.4741	1.4243		1.4214	3.8981	4.3009	4.9429	3.9667	3.4753	2.1943	1.1066	2.2250
C6	1.4188	2.4885	2.8596	2.4644	1.4214		2.5932	2.8798	3.7765	3.4748	3.9661	3.4648	2.1941	1.1079
N7	1.5934	2.5932	3.8981	4.4025	3.8981	2.5932		1.3428	1.3428	2.7523	4.7857	5.5089	4.7857	2.7523
O8	2.5035	3.7765	4.9429	5.1483	4.3009	2.8798	1.3428		2.3985	4.0788	5.9251	6.2296	4.9583	2.4864
O9	2.5035	2.8798	4.3009	5.1483	4.9429	3.7765	1.3428	2.3985		2.4864	4.9583	6.2296	5.9251	4.0788
H10	2.1811	1.1079	2.2250	3.4865	3.9667	3.4748	2.7523	4.0788	2.4864		2.5726	4.4049	5.0732	4.3586
H11	3.4477	2.1941	1.1066	2.1984	3.4753	3.9661	4.7857	5.9251	4.9583	2.5726		2.5272	4.3866	5.0732
H12	3.9155	3.4648	2.1943	1.1065	2.1943	3.4648	5.5089	6.2296	6.2296	4.4049	2.5272		2.5272	4.4049
H13	3.4477	3.9661	3.4753	2.1984	1.1066	2.1941	4.7857	4.9583	5.9251	5.0732	4.3866	2.5272		2.5726
H14	2.1811	3.4748	3.9667	3.4865	2.2250	1.1079	2.7523	2.4864	4.0788	4.3586	5.0732	4.4049	2.5726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.434	C1	C2	H10	118.838
C1	C6	C5	118.434	C1	C6	H14	118.838
C1	N7	O8	116.738	C1	N7	O9	116.738
C2	C1	C6	122.553	C2	C1	N7	118.723
C2	C3	C4	119.998	C2	C3	H11	119.927
C3	C2	H10	122.728	C3	C4	C5	120.582
C3	C4	H12	119.709	C4	C3	H11	120.074
C4	C5	C6	119.998	C4	C5	H13	120.074
C5	C4	H12	119.709	C5	C6	H14	122.728
C6	C1	N7	118.723	C6	C5	H13	119.927
O8	N7	O9	126.524

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: BLYP/STO-3G

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	0.056
2	C	-0.075
3	C	-0.070
4	C	-0.070
5	C	-0.070
6	C	-0.075
7	N	0.052
8	O	-0.104
9	O	-0.104
10	H	0.100
11	H	0.087
12	H	0.086
13	H	0.087
14	H	0.100

<r²>	335.943
(<r²>)^1/2	18.329

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)