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	hartrees
Energy at 0K	-307.356006
Energy at 298.15K	-307.362634
HF Energy	-307.356006
Nuclear repulsion energy	268.797836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3225	0.08
2	A₁	3178	3178	4.60
3	A₁	3034	3034	4.90
4	A₁	1793	1793	383.70
5	A₁	1732	1732	2.83
6	A₁	1416	1416	19.43
7	A₁	1400	1400	7.55
8	A₁	1178	1178	6.21
9	A₁	959	959	4.30
10	A₁	896	896	11.88
11	A₁	786	786	1.81
12	A₁	503	503	2.95
13	A₂	1200	1200	0.00
14	A₂	1020	1020	0.00
15	A₂	756	756	0.00
16	A₂	362	362	0.00
17	B₁	3060	3060	2.36
18	B₁	1035	1035	0.01
19	B₁	948	948	40.07
20	B₁	865	865	25.68
21	B₁	576	576	25.32
22	B₁	312	312	2.26
23	B₁	117	117	1.06
24	B₂	3224	3224	7.06
25	B₂	3178	3178	11.29
26	B₂	1701	1701	2.21
27	B₂	1436	1436	39.33
28	B₂	1378	1378	3.96
29	B₂	1272	1272	22.12
30	B₂	1129	1129	4.75
31	B₂	1003	1003	4.87
32	B₂	577	577	0.57
33	B₂	456	456	14.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.818
C3	0.000	1.260	0.332
C4	0.000	-1.260	0.332
C5	0.000	1.256	-1.008
C6	0.000	-1.256	-1.008
O7	0.000	0.000	2.330
H8	0.000	2.183	0.911
H9	0.000	-2.183	0.911
H10	0.000	2.199	-1.558
H11	0.000	-2.199	-1.558
H12	0.871	0.000	-2.494
H13	-0.871	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9293	1.4819	1.4819	2.4633	2.4633	1.2194	2.1924	2.1924	3.4582	3.4582	3.7088	3.7088
C2	2.9293		2.4920	2.4920	1.4948	1.4948	4.1487	3.4947	3.4947	2.2144	2.2144	1.1026	1.1026
C3	1.4819	2.4920		2.5206	1.3395	2.8507	2.3630	1.0895	3.4918	2.1098	3.9417	3.2142	3.2142
C4	1.4819	2.4920	2.5206		2.8507	1.3395	2.3630	3.4918	1.0895	3.9417	2.1098	3.2142	3.2142
C5	2.4633	1.4948	1.3395	2.8507		2.5122	3.5668	2.1307	3.9382	1.0916	3.4986	2.1320	2.1320
C6	2.4633	1.4948	2.8507	1.3395	2.5122		3.5668	3.9382	2.1307	3.4986	1.0916	2.1320	2.1320
O7	1.2194	4.1487	2.3630	2.3630	3.5668	3.5668		2.6043	2.6043	4.4670	4.4670	4.9024	4.9024
H8	2.1924	3.4947	1.0895	3.4918	2.1307	3.9382	2.6043		4.3664	2.4684	5.0296	4.1372	4.1372
H9	2.1924	3.4947	3.4918	1.0895	3.9382	2.1307	2.6043	4.3664		5.0296	2.4684	4.1372	4.1372
H10	3.4582	2.2144	2.1098	3.9417	1.0916	3.4986	4.4670	2.4684	5.0296		4.3981	2.5439	2.5439
H11	3.4582	2.2144	3.9417	2.1098	3.4986	1.0916	4.4670	5.0296	2.4684	4.3981		2.5439	2.5439
H12	3.7088	1.1026	3.2142	3.2142	2.1320	2.1320	4.9024	4.1372	4.1372	2.5439	2.5439		1.7427
H13	3.7088	1.1026	3.2142	3.2142	2.1320	2.1320	4.9024	4.1372	4.1372	2.5439	2.5439	1.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.556	C1	C3	H8	116.163
C1	C4	C6	121.556	C1	C4	H9	116.163
C2	C5	C3	123.008	C2	C5	H10	116.923
C2	C6	C4	123.008	C2	C6	H11	116.923
C3	C1	C4	116.527	C3	C1	O7	121.737
C3	C5	H10	120.069	C4	C1	O7	121.737
C4	C6	H11	120.069	C5	C2	C6	114.344
C5	C2	H12	109.402	C5	C2	H13	109.402
C5	C3	H8	122.281	C6	C2	H12	109.402
C6	C2	H13	109.402	C6	C4	H9	122.281
H12	C2	H13	104.419

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

using model chemistry: M06-2X/aug-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	-0.001
2	C	0.757
3	C	0.999
4	C	0.999
5	C	0.386
6	C	0.386
7	O	-0.549
8	H	-0.732
9	H	-0.732
10	H	-0.654
11	H	-0.654
12	H	-0.102
13	H	-0.102

<r²>	187.888
(<r²>)^1/2	13.707

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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