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	hartrees
Energy at 0K	-436.583902
Energy at 298.15K	-436.590994
Nuclear repulsion energy	414.216486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3108	4.21
2	A₁	3250	3085	10.17
3	A₁	3228	3064	0.73
4	A₁	1674	1589	3.52
5	A₁	1530	1452	7.34
6	A₁	1458	1384	277.19
7	A₁	1205	1144	0.13
8	A₁	1143	1085	31.99
9	A₁	1054	1001	7.20
10	A₁	1020	969	0.05
11	A₁	879	835	35.98
12	A₁	695	660	11.46
13	A₁	398	378	1.79
14	A₂	996	946	0.00
15	A₂	865	821	0.00
16	A₂	418	397	0.00
17	A₂	61	58	0.00
18	B₁	1021	969	0.22
19	B₁	968	919	3.50
20	B₁	818	776	7.88
21	B₁	726	689	77.06
22	B₁	694	659	6.24
23	B₁	448	425	0.10
24	B₁	173	164	1.10
25	B₂	3274	3108	0.44
26	B₂	3241	3077	11.08
27	B₂	1732	1644	158.51
28	B₂	1677	1592	74.61
29	B₂	1514	1438	2.01
30	B₂	1402	1331	10.35
31	B₂	1335	1267	0.59
32	B₂	1194	1134	0.38
33	B₂	1104	1048	8.13
34	B₂	616	585	0.03
35	B₂	533	506	1.00
36	B₂	255	242	1.24

Atom	y (Å)	z (Å)
C1	0.000	0.243
C2	1.216	-0.423
C3	1.207	-1.810
C4	0.000	-2.501
C5	-1.207	-1.810
C6	-1.216	-0.423
N7	0.000	1.709
O8	-1.081	2.273
O9	1.081	2.273
H10	2.135	0.147
H11	2.146	-2.351
H12	0.000	-3.586
H13	-2.146	-2.351
H14	-2.135	0.147

	C1	C2	C3	C4	C5	C6	N7	O8	O9	H10	H11	H12	H13	H14
C1		1.3862	2.3819	2.7449	2.3819	1.3862	1.4656	2.2995	2.2995	2.1372	3.3671	3.8291	3.3671	2.1372
C2	1.3862		1.3874	2.4083	2.7920	2.4314	2.4539	3.5413	2.6988	1.0815	2.1413	3.3887	3.8757	3.3988
C3	2.3819	1.3874		1.3913	2.4145	2.7920	3.7203	4.6804	4.0848	2.1658	1.0837	2.1472	3.3967	3.8731
C4	2.7449	2.4083	1.3913		1.3913	2.4083	4.2105	4.8953	4.8953	3.4020	2.1513	1.0841	2.1513	3.4020
C5	2.3819	2.7920	2.4145	1.3913		1.3874	3.7203	4.0848	4.6804	3.8731	3.3967	2.1472	1.0837	2.1658
C6	1.3862	2.4314	2.7920	2.4083	1.3874		2.4539	2.6988	3.5413	3.3988	3.8757	3.3887	2.1413	1.0815
N7	1.4656	2.4539	3.7203	4.2105	3.7203	2.4539		1.2194	1.2194	2.6454	4.5924	5.2947	4.5924	2.6454
O8	2.2995	3.5413	4.6804	4.8953	4.0848	2.6988	1.2194		2.1623	3.8553	5.6389	5.9575	4.7451	2.3728
O9	2.2995	2.6988	4.0848	4.8953	4.6804	3.5413	1.2194	2.1623		2.3728	4.7451	5.9575	5.6389	3.8553
H10	2.1372	1.0815	2.1658	3.4020	3.8731	3.3988	2.6454	3.8553	2.3728		2.4982	4.3002	4.9567	4.2702
H11	3.3671	2.1413	1.0837	2.1513	3.3967	3.8757	4.5924	5.6389	4.7451	2.4982		2.4758	4.2922	4.9567
H12	3.8291	3.3887	2.1472	1.0841	2.1472	3.3887	5.2947	5.9575	5.9575	4.3002	2.4758		2.4758	4.3002
H13	3.3671	3.8757	3.3967	2.1513	1.0837	2.1413	4.5924	4.7451	5.6389	4.9567	4.2922	2.4758		2.4982
H14	2.1372	3.3988	3.8731	3.4020	2.1658	1.0815	2.6454	2.3728	3.8553	4.2702	4.9567	4.3002	2.4982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	118.364	C1	C2	H10	119.504
C1	C6	C5	118.364	C1	C6	H14	119.504
C1	N7	O8	117.546	C1	N7	O9	117.546
C2	C1	C6	122.572	C2	C1	N7	118.714
C2	C3	C4	120.157	C2	C3	H11	119.612
C3	C2	H10	122.131	C3	C4	C5	120.386
C3	C4	H12	119.807	C4	C3	H11	120.231
C4	C5	C6	120.157	C4	C5	H13	120.231
C5	C4	H12	119.807	C5	C6	H14	122.131
C6	C1	N7	118.714	C6	C5	H13	119.612
O8	N7	O9	124.909

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)

using model chemistry: B1B95/6-31G*

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	0.224
2	C	-0.154
3	C	-0.174
4	C	-0.134
5	C	-0.174
6	C	-0.154
7	N	0.396
8	O	-0.396
9	O	-0.396
10	H	0.214
11	H	0.179
12	H	0.176
13	H	0.179
14	H	0.214

<r²>	310.194
(<r²>)^1/2	17.612

All results from a given calculation for C6H5NO2 (Nitrobenzene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₆H₅NO₂ (Nitrobenzene)