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	hartrees
Energy at 0K	-307.303522
Energy at 298.15K	-307.310112
HF Energy	-307.303522
Nuclear repulsion energy	268.986070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3072	0.15
2	A₁	3200	3031	4.00
3	A₁	3048	2886	6.14
4	A₁	1837	1740	314.86
5	A₁	1753	1660	0.47
6	A₁	1466	1388	14.35
7	A₁	1430	1354	3.38
8	A₁	1202	1139	5.56
9	A₁	964	913	5.18
10	A₁	901	853	8.47
11	A₁	786	744	1.59
12	A₁	504	477	2.71
13	A₂	1222	1157	0.00
14	A₂	1032	977	0.00
15	A₂	760	720	0.00
16	A₂	358	339	0.00
17	B₁	3072	2909	5.84
18	B₁	1048	992	0.11
19	B₁	963	912	24.55
20	B₁	859	814	40.73
21	B₁	579	548	18.55
22	B₁	309	292	3.46
23	B₁	123	116	0.93
24	B₂	3243	3071	9.64
25	B₂	3200	3030	13.99
26	B₂	1718	1627	2.31
27	B₂	1449	1373	37.88
28	B₂	1404	1330	3.71
29	B₂	1290	1222	26.85
30	B₂	1153	1092	7.20
31	B₂	1013	960	4.92
32	B₂	576	545	0.32
33	B₂	458	434	15.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.819
C3	0.000	1.259	0.330
C4	0.000	-1.259	0.330
C5	0.000	1.257	-1.006
C6	0.000	-1.257	-1.006
O7	0.000	0.000	2.330
H8	0.000	2.177	0.909
H9	0.000	-2.177	0.909
H10	0.000	2.196	-1.555
H11	0.000	-2.196	-1.555
H12	0.870	0.000	-2.493
H13	-0.870	0.000	-2.493

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9310	1.4819	1.4819	2.4629	2.4629	1.2181	2.1869	2.1869	3.4548	3.4548	3.7086	3.7086
C2	2.9310		2.4908	2.4908	1.4967	1.4967	4.1491	3.4904	3.4904	2.2117	2.2117	1.1004	1.1004
C3	1.4819	2.4908		2.5178	1.3363	2.8485	2.3631	1.0857	3.4847	2.1054	3.9357	3.2113	3.2113
C4	1.4819	2.4908	2.5178		2.8485	1.3363	2.3631	3.4847	1.0857	3.9357	2.1054	3.2113	3.2113
C5	2.4629	1.4967	1.3363	2.8485		2.5134	3.5651	2.1249	3.9320	1.0879	3.4959	2.1324	2.1324
C6	2.4629	1.4967	2.8485	1.3363	2.5134		3.5651	3.9320	2.1249	3.4959	1.0879	2.1324	2.1324
O7	1.2181	4.1491	2.3631	2.3631	3.5651	3.5651		2.6001	2.6001	4.4629	4.4629	4.9011	4.9011
H8	2.1869	3.4904	1.0857	3.4847	2.1249	3.9320	2.6001		4.3549	2.4642	5.0197	4.1319	4.1319
H9	2.1869	3.4904	3.4847	1.0857	3.9320	2.1249	2.6001	4.3549		5.0197	2.4642	4.1319	4.1319
H10	3.4548	2.2117	2.1054	3.9357	1.0879	3.4959	4.4629	2.4642	5.0197		4.3917	2.5413	2.5413
H11	3.4548	2.2117	3.9357	2.1054	3.4959	1.0879	4.4629	5.0197	2.4642	4.3917		2.5413	2.5413
H12	3.7086	1.1004	3.2113	3.2113	2.1324	2.1324	4.9011	4.1319	4.1319	2.5413	2.5413		1.7394
H13	3.7086	1.1004	3.2113	3.2113	2.1324	2.1324	4.9011	4.1319	4.1319	2.5413	2.5413	1.7394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.748	C1	C3	H8	115.943
C1	C4	C6	121.748	C1	C4	H9	115.943
C2	C5	C3	122.990	C2	C5	H10	116.793
C2	C6	C4	122.990	C2	C6	H11	116.793
C3	C1	C4	116.316	C3	C1	O7	121.842
C3	C5	H10	120.217	C4	C1	O7	121.842
C4	C6	H11	120.217	C5	C2	C6	114.207
C5	C2	H12	109.436	C5	C2	H13	109.436
C5	C3	H8	122.309	C6	C2	H12	109.436
C6	C2	H13	109.436	C6	C4	H9	122.309
H12	C2	H13	104.433

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

using model chemistry: M06-2X/6-31G*

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	0.411
2	C	-0.390
3	C	-0.176
4	C	-0.176
5	C	-0.145
6	C	-0.145
7	O	-0.496
8	H	0.181
9	H	0.181
10	H	0.176
11	H	0.176
12	H	0.200
13	H	0.200

<r²>	187.129
(<r²>)^1/2	13.680

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

using model chemistry: M06-2X/6-31G*

States and conformations

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