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	hartrees
Energy at 0K	-307.390354
Energy at 298.15K	-307.397004
HF Energy	-307.390354
Nuclear repulsion energy	269.034100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3095	0.33
2	A₁	3192	3059	6.60
3	A₁	3026	2900	8.60
4	A₁	1794	1719	299.88
5	A₁	1732	1660	1.57
6	A₁	1411	1352	0.59
7	A₁	1397	1339	25.02
8	A₁	1181	1132	6.21
9	A₁	963	923	5.97
10	A₁	906	868	11.53
11	A₁	788	755	0.81
12	A₁	505	484	2.91
13	A₂	1197	1147	0.00
14	A₂	1022	980	0.00
15	A₂	757	726	0.00
16	A₂	363	348	0.00
17	B₁	3049	2922	4.49
18	B₁	1035	992	0.00
19	B₁	945	906	27.46
20	B₁	871	834	26.35
21	B₁	577	553	22.72
22	B₁	318	305	3.62
23	B₁	129	124	0.60
24	B₂	3228	3093	12.44
25	B₂	3191	3058	11.52
26	B₂	1699	1628	2.97
27	B₂	1437	1377	38.45
28	B₂	1383	1325	3.29
29	B₂	1270	1217	21.70
30	B₂	1136	1088	7.73
31	B₂	1009	967	6.98
32	B₂	578	554	0.78
33	B₂	453	434	14.19

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	-1.010
C6	0.000	-1.252	-1.010
O7	0.000	0.000	2.334
H8	0.000	2.177	0.910
H9	0.000	-2.177	0.910
H10	0.000	2.198	-1.560
H11	0.000	-2.198	-1.560
H12	0.870	0.000	-2.500
H13	-0.870	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9289	1.4763	1.4763	2.4648	2.4648	1.2213	2.1867	2.1867	3.4600	3.4600	3.7163	3.7163
C2	2.9289		2.4855	2.4855	1.4893	1.4893	4.1502	3.4885	3.4885	2.2125	2.2125	1.1065	1.1065
C3	1.4763	2.4855		2.5046	1.3410	2.8411	2.3624	1.0911	3.4780	2.1137	3.9339	3.2157	3.2157
C4	1.4763	2.4855	2.5046		2.8411	1.3410	2.3624	3.4780	1.0911	3.9339	2.1137	3.2157	3.2157
C5	2.4648	1.4893	1.3410	2.8411		2.5048	3.5710	2.1309	3.9304	1.0933	3.4935	2.1320	2.1320
C6	2.4648	1.4893	2.8411	1.3410	2.5048		3.5710	3.9304	2.1309	3.4935	1.0933	2.1320	2.1320
O7	1.2213	4.1502	2.3624	2.3624	3.5710	3.5710		2.6018	2.6018	4.4711	4.4711	4.9120	4.9120
H8	2.1867	3.4885	1.0911	3.4780	2.1309	3.9304	2.6018		4.3545	2.4694	5.0236	4.1382	4.1382
H9	2.1867	3.4885	3.4780	1.0911	3.9304	2.1309	2.6018	4.3545		5.0236	2.4694	4.1382	4.1382
H10	3.4600	2.2125	2.1137	3.9339	1.0933	3.4935	4.4711	2.4694	5.0236		4.3952	2.5437	2.5437
H11	3.4600	2.2125	3.9339	2.1137	3.4935	1.0933	4.4711	5.0236	2.4694	4.3952		2.5437	2.5437
H12	3.7163	1.1065	3.2157	3.2157	2.1320	2.1320	4.9120	4.1382	4.1382	2.5437	2.5437		1.7391
H13	3.7163	1.1065	3.2157	3.2157	2.1320	2.1320	4.9120	4.1382	4.1382	2.5437	2.5437	1.7391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.984	C1	C3	H8	115.987
C1	C4	C6	121.984	C1	C4	H9	115.987
C2	C5	C3	122.758	C2	C5	H10	117.064
C2	C6	C4	122.758	C2	C6	H11	117.064
C3	C1	C4	116.041	C3	C1	O7	121.979
C3	C5	H10	120.178	C4	C1	O7	121.979
C4	C6	H11	120.178	C5	C2	C6	114.475
C5	C2	H12	109.552	C5	C2	H13	109.552
C5	C3	H8	122.029	C6	C2	H12	109.552
C6	C2	H13	109.552	C6	C4	H9	122.029
H12	C2	H13	103.598

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

using model chemistry: mPW1PW91/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	0.095
2	C	0.029
3	C	-0.004
4	C	-0.004
5	C	-0.061
6	C	-0.061
7	O	-0.248
8	H	0.019
9	H	0.019
10	H	0.025
11	H	0.025
12	H	0.084
13	H	0.084

<r²>	187.077
(<r²>)^1/2	13.678

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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