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	hartrees
Energy at 0K	-307.084563
Energy at 298.15K	-307.090967
HF Energy	-307.084563
Nuclear repulsion energy	267.055036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3100	0.29
2	A₁	3098	3063	9.73
3	A₁	2932	2898	7.21
4	A₁	1672	1653	247.65
5	A₁	1639	1620	59.25
6	A₁	1373	1357	11.22
7	A₁	1367	1352	20.45
8	A₁	1156	1143	7.13
9	A₁	934	923	6.21
10	A₁	874	864	13.08
11	A₁	762	753	1.26
12	A₁	491	486	3.17
13	A₂	1150	1137	0.00
14	A₂	968	957	0.00
15	A₂	722	714	0.00
16	A₂	346	342	0.00
17	B₁	2947	2913	2.35
18	B₁	980	968	0.21
19	B₁	905	894	30.33
20	B₁	820	810	30.23
21	B₁	550	544	28.21
22	B₁	298	295	3.38
23	B₁	121	120	0.65
24	B₂	3134	3099	16.27
25	B₂	3097	3062	16.03
26	B₂	1608	1590	2.75
27	B₂	1380	1364	31.73
28	B₂	1332	1317	0.96
29	B₂	1237	1222	22.49
30	B₂	1105	1092	7.83
31	B₂	974	963	7.06
32	B₂	561	555	1.86
33	B₂	438	433	11.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.115
C2	0.000	0.000	-1.829
C3	0.000	1.259	0.334
C4	0.000	-1.259	0.334
C5	0.000	1.260	-1.020
C6	0.000	-1.260	-1.020
O7	0.000	0.000	2.359
H8	0.000	2.187	0.914
H9	0.000	-2.187	0.914
H10	0.000	2.208	-1.572
H11	0.000	-2.208	-1.572
H12	0.871	0.000	-2.518
H13	-0.871	0.000	-2.518

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9442	1.4814	1.4814	2.4798	2.4798	1.2432	2.1963	2.1963	3.4783	3.4783	3.7365	3.7365
C2	2.9442		2.5024	2.5024	1.4975	1.4975	4.1874	3.5079	3.5079	2.2232	2.2232	1.1111	1.1111
C3	1.4814	2.5024		2.5171	1.3543	2.8599	2.3838	1.0946	3.4940	2.1296	3.9563	3.2369	3.2369
C4	1.4814	2.5024	2.5171		2.8599	1.3543	2.3838	3.4940	1.0946	3.9563	2.1296	3.2369	3.2369
C5	2.4798	1.4975	1.3543	2.8599		2.5208	3.6062	2.1445	3.9529	1.0968	3.5124	2.1428	2.1428
C6	2.4798	1.4975	2.8599	1.3543	2.5208		3.6062	3.9529	2.1445	3.5124	1.0968	2.1428	2.1428
O7	1.2432	4.1874	2.3838	2.3838	3.6062	3.6062		2.6211	2.6211	4.5084	4.5084	4.9538	4.9538
H8	2.1963	3.5079	1.0946	3.4940	2.1445	3.9529	2.6211		4.3741	2.4859	5.0496	4.1617	4.1617
H9	2.1963	3.5079	3.4940	1.0946	3.9529	2.1445	2.6211	4.3741		5.0496	2.4859	4.1617	4.1617
H10	3.4783	2.2232	2.1296	3.9563	1.0968	3.5124	4.5084	2.4859	5.0496		4.4167	2.5556	2.5556
H11	3.4783	2.2232	3.9563	2.1296	3.5124	1.0968	4.5084	5.0496	2.4859	4.4167		2.5556	2.5556
H12	3.7365	1.1111	3.2369	3.2369	2.1428	2.1428	4.9538	4.1617	4.1617	2.5556	2.5556		1.7430
H13	3.7365	1.1111	3.2369	3.2369	2.1428	2.1428	4.9538	4.1617	4.1617	2.5556	2.5556	1.7430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.911	C1	C3	H8	116.187
C1	C4	C6	121.911	C1	C4	H9	116.187
C2	C5	C3	122.604	C2	C5	H10	117.115
C2	C6	C4	122.604	C2	C6	H11	117.115
C3	C1	C4	116.334	C3	C1	O7	121.833
C3	C5	H10	120.281	C4	C1	O7	121.833
C4	C6	H11	120.281	C5	C2	C6	114.634
C5	C2	H12	109.570	C5	C2	H13	109.570
C5	C3	H8	121.901	C6	C2	H12	109.570
C6	C2	H13	109.570	C6	C4	H9	121.901
H12	C2	H13	103.326

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

using model chemistry: PBEPBEultrafine/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	-0.221
2	C	-0.735
3	C	0.154
4	C	0.154
5	C	0.030
6	C	0.030
7	O	-0.449
8	H	0.157
9	H	0.157
10	H	0.158
11	H	0.158
12	H	0.204
13	H	0.204

<r²>	190.257
(<r²>)^1/2	13.793

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

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

States and conformations

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