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	hartrees
Energy at 0K	-307.473464
Energy at 298.15K	-307.480143
HF Energy	-307.473464
Nuclear repulsion energy	270.323497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3082	0.20
2	A₁	3176	3046	7.08
3	A₁	3014	2891	7.23
4	A₁	1770	1697	323.20
5	A₁	1721	1651	3.22
6	A₁	1426	1368	2.62
7	A₁	1419	1361	25.78
8	A₁	1194	1145	7.34
9	A₁	973	933	6.11
10	A₁	900	863	11.20
11	A₁	785	753	1.82
12	A₁	508	487	3.02
13	A₂	1207	1158	0.00
14	A₂	1030	988	0.00
15	A₂	759	728	0.00
16	A₂	366	351	0.00
17	B₁	3028	2904	3.69
18	B₁	1046	1003	0.02
19	B₁	951	912	32.11
20	B₁	873	837	28.95
21	B₁	577	554	24.17
22	B₁	323	309	2.87
23	B₁	126	120	0.89
24	B₂	3212	3081	12.55
25	B₂	3175	3046	11.80
26	B₂	1684	1615	3.08
27	B₂	1437	1378	35.39
28	B₂	1390	1333	1.07
29	B₂	1283	1231	26.63
30	B₂	1144	1097	7.35
31	B₂	1006	965	6.34
32	B₂	580	557	1.01
33	B₂	456	437	14.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.106
C2	0.000	0.000	-1.808
C3	0.000	1.248	0.328
C4	0.000	-1.248	0.328
C5	0.000	1.248	-1.004
C6	0.000	-1.248	-1.004
O7	0.000	0.000	2.323
H8	0.000	2.166	0.901
H9	0.000	-2.166	0.901
H10	0.000	2.185	-1.550
H11	0.000	-2.185	-1.550
H12	0.863	0.000	-2.486
H13	-0.863	0.000	-2.486

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9140	1.4709	1.4709	2.4517	2.4517	1.2170	2.1761	2.1761	3.4392	3.4392	3.6949	3.6949
C2	2.9140		2.4743	2.4743	1.4845	1.4845	4.1310	3.4687	3.4687	2.2001	2.2001	1.0979	1.0979
C3	1.4709	2.4743		2.4969	1.3324	2.8298	2.3532	1.0820	3.4625	2.0987	3.9135	3.1980	3.1980
C4	1.4709	2.4743	2.4969		2.8298	1.3324	2.3532	3.4625	1.0820	3.9135	2.0987	3.1980	3.1980
C5	2.4517	1.4845	1.3324	2.8298		2.4961	3.5536	2.1150	3.9100	1.0842	3.4761	2.1214	2.1214
C6	2.4517	1.4845	2.8298	1.3324	2.4961		3.5536	3.9100	2.1150	3.4761	1.0842	2.1214	2.1214
O7	1.2170	4.1310	2.3532	2.3532	3.5536	3.5536		2.5914	2.5914	4.4467	4.4467	4.8865	4.8865
H8	2.1761	3.4687	1.0820	3.4625	2.1150	3.9100	2.5914		4.3328	2.4511	4.9941	4.1127	4.1127
H9	2.1761	3.4687	3.4625	1.0820	3.9100	2.1150	2.5914	4.3328		4.9941	2.4511	4.1127	4.1127
H10	3.4392	2.2001	2.0987	3.9135	1.0842	3.4761	4.4467	2.4511	4.9941		4.3697	2.5290	2.5290
H11	3.4392	2.2001	3.9135	2.0987	3.4761	1.0842	4.4467	4.9941	2.4511	4.3697		2.5290	2.5290
H12	3.6949	1.0979	3.1980	3.1980	2.1214	2.1214	4.8865	4.1127	4.1127	2.5290	2.5290		1.7261
H13	3.6949	1.0979	3.1980	3.1980	2.1214	2.1214	4.8865	4.1127	4.1127	2.5290	2.5290	1.7261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.907	C1	C3	H8	116.113
C1	C4	C6	121.907	C1	C4	H9	116.113
C2	C5	C3	122.799	C2	C5	H10	116.992
C2	C6	C4	122.799	C2	C6	H11	116.992
C3	C1	C4	116.153	C3	C1	O7	121.923
C3	C5	H10	120.209	C4	C1	O7	121.923
C4	C6	H11	120.209	C5	C2	C6	114.434
C5	C2	H12	109.553	C5	C2	H13	109.553
C5	C3	H8	121.980	C6	C2	H12	109.553
C6	C2	H13	109.553	C6	C4	H9	121.980
H12	C2	H13	103.643

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

using model chemistry: mPW1PW91/cc-pVTZ

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	0.235
2	C	-0.056
3	C	-0.149
4	C	-0.149
5	C	-0.116
6	C	-0.116
7	O	-0.315
8	H	0.118
9	H	0.118
10	H	0.117
11	H	0.117
12	H	0.098
13	H	0.098

<r²>	185.721
(<r²>)^1/2	13.628

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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