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	hartrees
Energy at 0K	-307.390148
Energy at 298.15K	-307.396791
HF Energy	-307.390148
Nuclear repulsion energy	269.772805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3079	0.35
2	A₁	3188	3043	6.38
3	A₁	3020	2884	8.72
4	A₁	1790	1709	289.63
5	A₁	1729	1651	0.18
6	A₁	1425	1361	12.81
7	A₁	1416	1352	9.54
8	A₁	1191	1137	5.24
9	A₁	964	920	5.79
10	A₁	900	860	10.16
11	A₁	784	748	1.21
12	A₁	503	480	2.76
13	A₂	1200	1146	0.00
14	A₂	1025	979	0.00
15	A₂	761	727	0.00
16	A₂	363	346	0.00
17	B₁	3040	2903	4.79
18	B₁	1045	997	0.01
19	B₁	957	913	25.21
20	B₁	877	837	25.00
21	B₁	580	554	19.15
22	B₁	322	307	3.01
23	B₁	129	123	0.87
24	B₂	3223	3077	14.46
25	B₂	3187	3042	12.50
26	B₂	1692	1615	3.57
27	B₂	1428	1364	35.18
28	B₂	1385	1323	1.51
29	B₂	1276	1218	25.25
30	B₂	1137	1085	7.84
31	B₂	1005	959	5.67
32	B₂	576	550	0.64
33	B₂	450	430	14.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.813
C3	0.000	1.250	0.329
C4	0.000	-1.250	0.329
C5	0.000	1.251	-1.006
C6	0.000	-1.251	-1.006
O7	0.000	0.000	2.327
H8	0.000	2.169	0.906
H9	0.000	-2.169	0.906
H10	0.000	2.189	-1.555
H11	0.000	-2.189	-1.555
H12	0.865	0.000	-2.494
H13	-0.865	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9237	1.4744	1.4744	2.4586	2.4586	1.2166	2.1784	2.1784	3.4490	3.4490	3.7065	3.7065
C2	2.9237		2.4803	2.4803	1.4887	1.4887	4.1402	3.4776	3.4776	2.2037	2.2037	1.1005	1.1005
C3	1.4744	2.4803		2.5005	1.3351	2.8352	2.3570	1.0843	3.4672	2.1048	3.9211	3.2061	3.2061
C4	1.4744	2.4803	2.5005		2.8352	1.3351	2.3570	3.4672	1.0843	3.9211	2.1048	3.2061	3.2061
C5	2.4586	1.4887	1.3351	2.8352		2.5019	3.5602	2.1204	3.9176	1.0865	3.4830	2.1274	2.1274
C6	2.4586	1.4887	2.8352	1.3351	2.5019		3.5602	3.9176	2.1204	3.4830	1.0865	2.1274	2.1274
O7	1.2166	4.1402	2.3570	2.3570	3.5602	3.5602		2.5932	2.5932	4.4566	4.4566	4.8978	4.8978
H8	2.1784	3.4776	1.0843	3.4672	2.1204	3.9176	2.5932		4.3375	2.4606	5.0040	4.1237	4.1237
H9	2.1784	3.4776	3.4672	1.0843	3.9176	2.1204	2.5932	4.3375		5.0040	2.4606	4.1237	4.1237
H10	3.4490	2.2037	2.1048	3.9211	1.0865	3.4830	4.4566	2.4606	5.0040		4.3771	2.5335	2.5335
H11	3.4490	2.2037	3.9211	2.1048	3.4830	1.0865	4.4566	5.0040	2.4606	4.3771		2.5335	2.5335
H12	3.7065	1.1005	3.2061	3.2061	2.1274	2.1274	4.8978	4.1237	4.1237	2.5335	2.5335		1.7295
H13	3.7065	1.1005	3.2061	3.2061	2.1274	2.1274	4.8978	4.1237	4.1237	2.5335	2.5335	1.7295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.038	C1	C3	H8	115.882
C1	C4	C6	122.038	C1	C4	H9	115.882
C2	C5	C3	122.798	C2	C5	H10	116.819
C2	C6	C4	122.798	C2	C6	H11	116.819
C3	C1	C4	115.983	C3	C1	O7	122.008
C3	C5	H10	120.383	C4	C1	O7	122.008
C4	C6	H11	120.383	C5	C2	C6	114.344
C5	C2	H12	109.589	C5	C2	H13	109.589
C5	C3	H8	122.079	C6	C2	H12	109.589
C6	C2	H13	109.589	C6	C4	H9	122.079
H12	C2	H13	103.593

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.408
2	C	-0.372
3	C	-0.194
4	C	-0.194
5	C	-0.090
6	C	-0.090
7	O	-0.383
8	H	0.144
9	H	0.144
10	H	0.142
11	H	0.142
12	H	0.171
13	H	0.171

<r²>	185.912
(<r²>)^1/2	13.635

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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