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	hartrees
Energy at 0K	-436.615171
Energy at 298.15K	-436.622217
Nuclear repulsion energy	413.413807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3114	5.91
2	A₁	3234	3094	7.36
3	A₁	3213	3073	0.76
4	A₁	1655	1583	3.73
5	A₁	1509	1443	7.07
6	A₁	1430	1368	289.16
7	A₁	1190	1139	0.02
8	A₁	1126	1077	34.28
9	A₁	1042	996	11.07
10	A₁	1013	969	0.09
11	A₁	870	832	33.19
12	A₁	689	659	9.94
13	A₁	392	375	1.62
14	A₂	999	955	0.00
15	A₂	857	819	0.00
16	A₂	413	395	0.00
17	A₂	57	55	0.00
18	B₁	1015	971	0.04
19	B₁	959	917	3.45
20	B₁	804	769	15.27
21	B₁	717	686	82.49
22	B₁	678	649	8.39
23	B₁	440	421	0.77
24	B₁	170	163	0.90
25	B₂	3255	3114	0.61
26	B₂	3226	3086	9.32
27	B₂	1696	1622	121.98
28	B₂	1647	1576	163.46
29	B₂	1496	1431	0.59
30	B₂	1396	1335	12.59
31	B₂	1317	1260	0.14
32	B₂	1182	1130	0.74
33	B₂	1088	1041	9.27
34	B₂	612	585	0.04
35	B₂	527	504	1.09
36	B₂	247	236	1.07

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.218	-0.424
C3	1.209	-1.814
C4	0.000	-2.506
C5	-1.209	-1.814
C6	-1.218	-0.424
N7	0.000	1.712
O8	-1.084	2.279
O9	1.084	2.279
H10	2.138	0.145
H11	2.148	-2.355
H12	0.000	-3.591
H13	-2.148	-2.355
H14	-2.138	0.145

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3887	2.3858	2.7496	2.3858	1.3887	1.4683	2.3057	2.3057	2.1406	3.3714	3.8342	3.3714	2.1406
C2	1.3887		1.3895	2.4122	2.7963	2.4356	2.4585	3.5497	2.7059	1.0821	2.1436	3.3929	3.8803	3.4040
C3	2.3858	1.3895		1.3933	2.4177	2.7963	3.7267	4.6905	4.0940	2.1678	1.0840	2.1494	3.4000	3.8780
C4	2.7496	2.4122	1.3933		1.3933	2.4122	4.2179	4.9060	4.9060	3.4060	2.1530	1.0846	2.1530	3.4060
C5	2.3858	2.7963	2.4177	1.3933		1.3895	3.7267	4.0940	4.6905	3.8780	3.4000	2.1494	1.0840	2.1678
C6	1.3887	2.4356	2.7963	2.4122	1.3895		2.4585	2.7059	3.5497	3.4040	3.8803	3.3929	2.1436	1.0821
N7	1.4683	2.4585	3.7267	4.2179	3.7267	2.4585		1.2230	1.2230	2.6509	4.5993	5.3025	4.5993	2.6509
O8	2.3057	3.5497	4.6905	4.9060	4.0940	2.7059	1.2230		2.1673	3.8644	5.6494	5.9686	4.7546	2.3801
O9	2.3057	2.7059	4.0940	4.9060	4.6905	3.5497	1.2230	2.1673		2.3801	4.7546	5.9686	5.6494	3.8644
H10	2.1406	1.0821	2.1678	3.4060	3.8780	3.4040	2.6509	3.8644	2.3801		2.5003	4.3044	4.9620	4.2766
H11	3.3714	2.1436	1.0840	2.1530	3.4000	3.8803	4.5993	5.6494	4.7546	2.5003		2.4777	4.2955	4.9620
H12	3.8342	3.3929	2.1494	1.0846	2.1494	3.3929	5.3025	5.9686	5.9686	4.3044	2.4777		2.4777	4.3044
H13	3.3714	3.8803	3.4000	2.1530	1.0840	2.1436	4.5993	4.7546	5.6494	4.9620	4.2955	2.4777		2.5003
H14	2.1406	3.4040	3.8780	3.4060	2.1678	1.0821	2.6509	2.3801	3.8644	4.2766	4.9620	4.3044	2.5003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.354	C1	C2	H10	119.558
C1	C6	C5	118.354	C1	C6	H14	119.558
C1	N7	O8	117.618	C1	N7	O9	117.618
C2	C1	C6	122.553	C2	C1	N7	118.724
C2	C3	C4	120.185	C2	C3	H11	119.619
C3	C2	H10	122.088	C3	C4	C5	120.370
C3	C4	H12	119.815	C4	C3	H11	120.196
C4	C5	C6	120.185	C4	C5	H13	120.196
C5	C4	H12	119.815	C5	C6	H14	122.088
C6	C1	N7	118.724	C6	C5	H13	119.619
O8	N7	O9	124.764

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/6-31+G**

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	-0.506
2	C	0.193
3	C	-0.233
4	C	0.006
5	C	-0.233
6	C	0.193
7	N	-0.123
8	O	-0.077
9	O	-0.077
10	H	0.188
11	H	0.161
12	H	0.158
13	H	0.161
14	H	0.188

<r²>	312.202
(<r²>)^1/2	17.669

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)