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	hartrees
Energy at 0K	-307.132527
Energy at 298.15K	-307.139171
HF Energy	-307.132527
Nuclear repulsion energy	268.968224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3223	3101	0.30
2	A₁	3186	3065	6.51
3	A₁	3018	2903	8.42
4	A₁	1791	1723	295.72
5	A₁	1730	1664	1.36
6	A₁	1406	1352	0.18
7	A₁	1390	1337	25.99
8	A₁	1176	1131	6.11
9	A₁	962	925	6.12
10	A₁	906	871	11.63
11	A₁	789	758	0.73
12	A₁	505	486	2.91
13	A₂	1191	1146	0.00
14	A₂	1019	980	0.00
15	A₂	756	727	0.00
16	A₂	363	349	0.00
17	B₁	3041	2925	4.37
18	B₁	1032	993	0.01
19	B₁	942	906	27.75
20	B₁	869	836	25.24
21	B₁	576	554	22.68
22	B₁	319	307	3.66
23	B₁	130	125	0.56
24	B₂	3222	3099	12.62
25	B₂	3186	3064	11.34
26	B₂	1696	1632	3.19
27	B₂	1435	1380	39.07
28	B₂	1379	1327	3.30
29	B₂	1266	1218	20.36
30	B₂	1131	1087	7.59
31	B₂	1007	968	6.96
32	B₂	577	555	0.79
33	B₂	453	436	14.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.816
C3	0.000	1.252	0.331
C4	0.000	-1.252	0.331
C5	0.000	1.252	-1.011
C6	0.000	-1.252	-1.011
O7	0.000	0.000	2.335
H8	0.000	2.178	0.911
H9	0.000	-2.178	0.911
H10	0.000	2.199	-1.561
H11	0.000	-2.199	-1.561
H12	0.870	0.000	-2.502
H13	-0.870	0.000	-2.502

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9289	1.4761	1.4761	2.4654	2.4654	1.2219	2.1870	2.1870	3.4616	3.4616	3.7181	3.7181
C2	2.9289		2.4855	2.4855	1.4889	1.4889	4.1508	3.4899	3.4899	2.2133	2.2133	1.1079	1.1079
C3	1.4761	2.4855		2.5041	1.3418	2.8412	2.3627	1.0923	3.4784	2.1156	3.9353	3.2172	3.2172
C4	1.4761	2.4855	2.5041		2.8412	1.3418	2.3627	3.4784	1.0923	3.9353	2.1156	3.2172	3.2172
C5	2.4654	1.4889	1.3418	2.8412		2.5048	3.5722	2.1329	3.9317	1.0945	3.4945	2.1329	2.1329
C6	2.4654	1.4889	2.8412	1.3418	2.5048		3.5722	3.9317	2.1329	3.4945	1.0945	2.1329	2.1329
O7	1.2219	4.1508	2.3627	2.3627	3.5722	3.5722		2.6018	2.6018	4.4733	4.4733	4.9144	4.9144
H8	2.1870	3.4899	1.0923	3.4784	2.1329	3.9317	2.6018		4.3553	2.4721	5.0261	4.1410	4.1410
H9	2.1870	3.4899	3.4784	1.0923	3.9317	2.1329	2.6018	4.3553		5.0261	2.4721	4.1410	4.1410
H10	3.4616	2.2133	2.1156	3.9353	1.0945	3.4945	4.4733	2.4721	5.0261		4.3971	2.5448	2.5448
H11	3.4616	2.2133	3.9353	2.1156	3.4945	1.0945	4.4733	5.0261	2.4721	4.3971		2.5448	2.5448
H12	3.7181	1.1079	3.2172	3.2172	2.1329	2.1329	4.9144	4.1410	4.1410	2.5448	2.5448		1.7400
H13	3.7181	1.1079	3.2172	3.2172	2.1329	2.1329	4.9144	4.1410	4.1410	2.5448	2.5448	1.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.997	C1	C3	H8	115.948
C1	C4	C6	121.997	C1	C4	H9	115.948
C2	C5	C3	122.727	C2	C5	H10	117.080
C2	C6	C4	122.727	C2	C6	H11	117.080
C3	C1	C4	116.035	C3	C1	O7	121.982
C3	C5	H10	120.192	C4	C1	O7	121.982
C4	C6	H11	120.192	C5	C2	C6	114.516
C5	C2	H12	109.564	C5	C2	H13	109.564
C5	C3	H8	122.055	C6	C2	H12	109.564
C6	C2	H13	109.564	C6	C4	H9	122.055
H12	C2	H13	103.493

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

using model chemistry: HSEh1PBE/cc-pVDZ

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	0.090
2	C	0.027
3	C	-0.004
4	C	-0.004
5	C	-0.059
6	C	-0.059
7	O	-0.241
8	H	0.017
9	H	0.017
10	H	0.024
11	H	0.024
12	H	0.084
13	H	0.084

<r²>	187.207
(<r²>)^1/2	13.682

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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