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	hartrees
Energy at 0K	-307.380653
Energy at 298.15K	-307.387258
HF Energy	-307.380653
Nuclear repulsion energy	270.218690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3089	0.37
2	A₁	3181	3054	7.97
3	A₁	3022	2901	8.02
4	A₁	1786	1714	318.68
5	A₁	1728	1659	0.97
6	A₁	1424	1367	15.63
7	A₁	1414	1358	10.59
8	A₁	1189	1142	7.46
9	A₁	962	924	5.66
10	A₁	898	862	10.95
11	A₁	783	752	1.30
12	A₁	501	481	2.93
13	A₂	1204	1156	0.00
14	A₂	1021	980	0.00
15	A₂	752	722	0.00
16	A₂	359	344	0.00
17	B₁	3038	2917	6.08
18	B₁	1033	992	0.39
19	B₁	945	907	30.78
20	B₁	861	826	34.34
21	B₁	573	550	25.18
22	B₁	308	296	3.28
23	B₁	122	117	0.71
24	B₂	3216	3087	15.99
25	B₂	3180	3053	13.75
26	B₂	1691	1623	2.90
27	B₂	1434	1376	38.82
28	B₂	1386	1331	1.88
29	B₂	1276	1225	25.07
30	B₂	1141	1095	8.26
31	B₂	1006	966	6.93
32	B₂	571	548	0.66
33	B₂	450	432	15.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.810
C3	0.000	1.249	0.328
C4	0.000	-1.249	0.328
C5	0.000	1.248	-1.005
C6	0.000	-1.248	-1.005
O7	0.000	0.000	2.324
H8	0.000	2.166	0.902
H9	0.000	-2.166	0.902
H10	0.000	2.186	-1.550
H11	0.000	-2.186	-1.550
H12	0.864	0.000	-2.487
H13	-0.864	0.000	-2.487

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9182	1.4721	1.4721	2.4542	2.4542	1.2156	2.1759	2.1759	3.4415	3.4415	3.6973	3.6973
C2	2.9182		2.4760	2.4760	1.4857	1.4857	4.1338	3.4711	3.4711	2.2015	2.2015	1.0978	1.0978
C3	1.4721	2.4760		2.4971	1.3329	2.8305	2.3540	1.0824	3.4626	2.0991	3.9145	3.1984	3.1984
C4	1.4721	2.4760	2.4971		2.8305	1.3329	2.3540	3.4626	1.0824	3.9145	2.0991	3.1984	3.1984
C5	2.4542	1.4857	1.3329	2.8305		2.4970	3.5550	2.1163	3.9110	1.0845	3.4775	2.1218	2.1218
C6	2.4542	1.4857	2.8305	1.3329	2.4970		3.5550	3.9110	2.1163	3.4775	1.0845	2.1218	2.1218
O7	1.2156	4.1338	2.3540	2.3540	3.5550	3.5550		2.5909	2.5909	4.4479	4.4479	4.8875	4.8875
H8	2.1759	3.4711	1.0824	3.4626	2.1163	3.9110	2.5909		4.3322	2.4522	4.9954	4.1139	4.1139
H9	2.1759	3.4711	3.4626	1.0824	3.9110	2.1163	2.5909	4.3322		4.9954	2.4522	4.1139	4.1139
H10	3.4415	2.2015	2.0991	3.9145	1.0845	3.4775	4.4479	2.4522	4.9954		4.3721	2.5305	2.5305
H11	3.4415	2.2015	3.9145	2.0991	3.4775	1.0845	4.4479	4.9954	2.4522	4.3721		2.5305	2.5305
H12	3.6973	1.0978	3.1984	3.1984	2.1218	2.1218	4.8875	4.1139	4.1139	2.5305	2.5305		1.7289
H13	3.6973	1.0978	3.1984	3.1984	2.1218	2.1218	4.8875	4.1139	4.1139	2.5305	2.5305	1.7289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.992	C1	C3	H8	115.976
C1	C4	C6	121.992	C1	C4	H9	115.976
C2	C5	C3	122.822	C2	C5	H10	117.003
C2	C6	C4	122.822	C2	C6	H11	117.003
C3	C1	C4	116.013	C3	C1	O7	121.994
C3	C5	H10	120.175	C4	C1	O7	121.994
C4	C6	H11	120.175	C5	C2	C6	114.358
C5	C2	H12	109.518	C5	C2	H13	109.518
C5	C3	H8	122.032	C6	C2	H12	109.518
C6	C2	H13	109.518	C6	C4	H9	122.032
H12	C2	H13	103.892

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: B1B95/6-311G**

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	0.204
2	C	-0.197
3	C	-0.120
4	C	-0.120
5	C	-0.135
6	C	-0.135
7	O	-0.330
8	H	0.126
9	H	0.126
10	H	0.128
11	H	0.128
12	H	0.163
13	H	0.163

<r²>	185.826
(<r²>)^1/2	13.632

All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)