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	hartrees
Energy at 0K	-305.603248
Energy at 298.15K	-305.610227
HF Energy	-305.603248
Nuclear repulsion energy	270.666186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3366	3044	0.65
2	A₁	3328	3010	17.10
3	A₁	3169	2866	25.20
4	A₁	1969	1781	497.37
5	A₁	1856	1679	0.23
6	A₁	1586	1434	7.90
7	A₁	1534	1388	3.24
8	A₁	1289	1166	10.57
9	A₁	1040	941	3.88
10	A₁	931	842	4.77
11	A₁	815	737	2.32
12	A₁	537	486	3.60
13	A₂	1333	1206	0.00
14	A₂	1117	1010	0.00
15	A₂	820	741	0.00
16	A₂	395	357	0.00
17	B₁	3184	2879	21.81
18	B₁	1139	1030	2.35
19	B₁	1048	948	36.39
20	B₁	935	846	58.00
21	B₁	634	574	21.04
22	B₁	336	304	2.56
23	B₁	134	121	1.69
24	B₂	3364	3042	28.14
25	B₂	3328	3010	18.67
26	B₂	1819	1645	1.11
27	B₂	1548	1400	29.52
28	B₂	1513	1368	7.07
29	B₂	1377	1245	40.92
30	B₂	1234	1116	12.29
31	B₂	1054	953	6.80
32	B₂	616	557	0.22
33	B₂	491	444	19.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.814
C3	0.000	1.259	0.328
C4	0.000	-1.259	0.328
C5	0.000	1.255	-0.994
C6	0.000	-1.255	-0.994
O7	0.000	0.000	2.305
H8	0.000	2.170	0.897
H9	0.000	-2.170	0.897
H10	0.000	2.186	-1.536
H11	0.000	-2.186	-1.536
H12	0.864	0.000	-2.476
H13	-0.864	0.000	-2.476

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9254	1.4828	1.4828	2.4517	2.4517	1.1927	2.1809	2.1809	3.4333	3.4333	3.6905	3.6905
C2	2.9254		2.4840	2.4840	1.4983	1.4983	4.1180	3.4727	3.4727	2.2035	2.2035	1.0890	1.0890
C3	1.4828	2.4840		2.5173	1.3225	2.8400	2.3432	1.0749	3.4759	2.0817	3.9164	3.1928	3.1928
C4	1.4828	2.4840	2.5173		2.8400	1.3225	2.3432	3.4759	1.0749	3.9164	2.0817	3.1928	3.1928
C5	2.4517	1.4983	1.3225	2.8400		2.5093	3.5295	2.1019	3.9128	1.0771	3.4829	2.1252	2.1252
C6	2.4517	1.4983	2.8400	1.3225	2.5093		3.5295	3.9128	2.1019	3.4829	1.0771	2.1252	2.1252
O7	1.1927	4.1180	2.3432	2.3432	3.5295	3.5295		2.5865	2.5865	4.4188	4.4188	4.8581	4.8581
H8	2.1809	3.4727	1.0749	3.4759	2.1019	3.9128	2.5865		4.3406	2.4333	4.9897	4.1034	4.1034
H9	2.1809	3.4727	3.4759	1.0749	3.9128	2.1019	2.5865	4.3406		4.9897	2.4333	4.1034	4.1034
H10	3.4333	2.2035	2.0817	3.9164	1.0771	3.4829	4.4188	2.4333	4.9897		4.3718	2.5317	2.5317
H11	3.4333	2.2035	3.9164	2.0817	3.4829	1.0771	4.4188	4.9897	2.4333	4.3718		2.5317	2.5317
H12	3.6905	1.0890	3.1928	3.1928	2.1252	2.1252	4.8581	4.1034	4.1034	2.5317	2.5317		1.7285
H13	3.6905	1.0890	3.1928	3.1928	2.1252	2.1252	4.8581	4.1034	4.1034	2.5317	2.5317	1.7285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.738	C1	C3	H8	116.097
C1	C4	C6	121.738	C1	C4	H9	116.097
C2	C5	C3	123.311	C2	C5	H10	116.696
C2	C6	C4	123.311	C2	C6	H11	116.696
C3	C1	C4	116.176	C3	C1	O7	121.912
C3	C5	H10	119.992	C4	C1	O7	121.912
C4	C6	H11	119.992	C5	C2	C6	113.725
C5	C2	H12	109.426	C5	C2	H13	109.426
C5	C3	H8	122.165	C6	C2	H12	109.426
C6	C2	H13	109.426	C6	C4	H9	122.165
H12	C2	H13	105.050

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

using model chemistry: HF/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	0.416
2	C	-0.458
3	C	-0.309
4	C	-0.309
5	C	-0.165
6	C	-0.165
7	O	-0.434
8	H	0.239
9	H	0.239
10	H	0.230
11	H	0.230
12	H	0.243
13	H	0.243

<r²>	185.883
(<r²>)^1/2	13.634

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

using model chemistry: HF/6-311G*

States and conformations

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