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	hartrees
Energy at 0K	-303.829241
Energy at 298.15K	-303.836337
HF Energy	-303.829241
Nuclear repulsion energy	270.108969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3390	3060	0.02
2	A₁	3346	3020	4.58
3	A₁	3178	2868	7.90
4	A₁	1930	1742	279.46
5	A₁	1851	1670	10.42
6	A₁	1607	1451	12.16
7	A₁	1555	1404	2.71
8	A₁	1335	1205	9.21
9	A₁	1052	949	4.03
10	A₁	906	818	5.68
11	A₁	801	723	1.52
12	A₁	553	500	3.80
13	A₂	1378	1243	0.00
14	A₂	1188	1073	0.00
15	A₂	861	777	0.00
16	A₂	418	377	0.00
17	B₁	3197	2886	7.91
18	B₁	1203	1086	2.80
19	B₁	1073	969	56.35
20	B₁	977	881	54.89
21	B₁	658	594	33.52
22	B₁	363	327	3.00
23	B₁	140	126	1.17
24	B₂	3387	3057	13.96
25	B₂	3345	3019	12.77
26	B₂	1831	1653	2.50
27	B₂	1539	1390	14.27
28	B₂	1499	1353	5.08
29	B₂	1385	1250	36.17
30	B₂	1249	1128	28.84
31	B₂	1042	941	11.53
32	B₂	635	573	0.71
33	B₂	482	435	17.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.825
C3	0.000	1.250	0.323
C4	0.000	-1.250	0.323
C5	0.000	1.256	-0.997
C6	0.000	-1.256	-0.997
O7	0.000	0.000	2.327
H8	0.000	2.158	0.890
H9	0.000	-2.158	0.890
H10	0.000	2.184	-1.536
H11	0.000	-2.184	-1.536
H12	0.870	0.000	-2.479
H13	-0.870	0.000	-2.479

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9346	1.4769	1.4769	2.4523	2.4523	1.2174	2.1694	2.1694	3.4307	3.4307	3.6926	3.6926
C2	2.9346		2.4850	2.4850	1.5040	1.5040	4.1521	3.4683	3.4683	2.2031	2.2031	1.0887	1.0887
C3	1.4769	2.4850		2.4997	1.3197	2.8317	2.3621	1.0709	3.4550	2.0804	3.9047	3.1889	3.1889
C4	1.4769	2.4850	2.4997		2.8317	1.3197	2.3621	3.4550	1.0709	3.9047	2.0804	3.1889	3.1889
C5	2.4523	1.5040	1.3197	2.8317		2.5110	3.5532	2.0916	3.9005	1.0737	3.4816	2.1285	2.1285
C6	2.4523	1.5040	2.8317	1.3197	2.5110		3.5532	3.9005	2.0916	3.4816	1.0737	2.1285	2.1285
O7	1.2174	4.1521	2.3621	2.3621	3.5532	3.5532		2.5930	2.5930	4.4378	4.4378	4.8842	4.8842
H8	2.1694	3.4683	1.0709	3.4550	2.0916	3.9005	2.5930		4.3165	2.4261	4.9741	4.0945	4.0945
H9	2.1694	3.4683	3.4550	1.0709	3.9005	2.0916	2.5930	4.3165		4.9741	2.4261	4.0945	4.0945
H10	3.4307	2.2031	2.0804	3.9047	1.0737	3.4816	4.4378	2.4261	4.9741		4.3681	2.5331	2.5331
H11	3.4307	2.2031	3.9047	2.0804	3.4816	1.0737	4.4378	4.9741	2.4261	4.3681		2.5331	2.5331
H12	3.6926	1.0887	3.1889	3.1889	2.1285	2.1285	4.8842	4.0945	4.0945	2.5331	2.5331		1.7410
H13	3.6926	1.0887	3.1889	3.1889	2.1285	2.1285	4.8842	4.0945	4.0945	2.5331	2.5331	1.7410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.440	C1	C3	H8	115.829
C1	C4	C6	122.440	C1	C4	H9	115.829
C2	C5	C3	123.163	C2	C5	H10	116.447
C2	C6	C4	123.163	C2	C6	H11	116.447
C3	C1	C4	115.613	C3	C1	O7	122.194
C3	C5	H10	120.391	C4	C1	O7	122.194
C4	C6	H11	120.391	C5	C2	C6	113.183
C5	C2	H12	109.311	C5	C2	H13	109.311
C5	C3	H8	121.731	C6	C2	H12	109.311
C6	C2	H13	109.311	C6	C4	H9	121.731
H12	C2	H13	106.174

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

using model chemistry: HF/3-21G*

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	0.503
2	C	-0.526
3	C	-0.288
4	C	-0.288
5	C	-0.172
6	C	-0.172
7	O	-0.601
8	H	0.265
9	H	0.265
10	H	0.250
11	H	0.250
12	H	0.256
13	H	0.256

<r²>	186.714
(<r²>)^1/2	13.664

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

using model chemistry: HF/3-21G*

States and conformations

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