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	hartrees
Energy at 0K	-307.325728
Energy at 298.15K	-307.332303
HF Energy	-307.325728
Nuclear repulsion energy	269.569319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3097	0.17
2	A₁	3199	3061	7.19
3	A₁	3033	2902	6.42
4	A₁	1779	1702	366.33
5	A₁	1727	1652	6.77
6	A₁	1427	1365	15.97
7	A₁	1417	1356	11.85
8	A₁	1194	1142	7.64
9	A₁	963	921	5.56
10	A₁	900	861	12.29
11	A₁	787	753	1.50
12	A₁	501	479	3.04
13	A₂	1200	1148	0.00
14	A₂	1016	972	0.00
15	A₂	751	718	0.00
16	A₂	359	344	0.00
17	B₁	3055	2922	2.85
18	B₁	1028	984	0.67
19	B₁	941	901	32.70
20	B₁	849	812	35.89
21	B₁	570	545	25.72
22	B₁	308	294	3.48
23	B₁	121	116	0.82
24	B₂	3236	3095	13.50
25	B₂	3199	3060	14.06
26	B₂	1693	1620	2.40
27	B₂	1440	1378	37.58
28	B₂	1389	1329	2.71
29	B₂	1285	1229	25.93
30	B₂	1144	1095	7.05
31	B₂	1008	964	6.04
32	B₂	571	546	0.85
33	B₂	450	431	14.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.107
C2	0.000	0.000	-1.814
C3	0.000	1.251	0.331
C4	0.000	-1.251	0.331
C5	0.000	1.250	-1.008
C6	0.000	-1.250	-1.008
O7	0.000	0.000	2.331
H8	0.000	2.171	0.905
H9	0.000	-2.171	0.905
H10	0.000	2.190	-1.553
H11	0.000	-2.190	-1.553
H12	0.866	0.000	-2.491
H13	-0.866	0.000	-2.491

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9207	1.4725	1.4725	2.4563	2.4563	1.2242	2.1802	2.1802	3.4451	3.4451	3.7005	3.7005
C2	2.9207		2.4832	2.4832	1.4879	1.4879	4.1449	3.4792	3.4792	2.2051	2.2051	1.0991	1.0991
C3	1.4725	2.4832		2.5029	1.3384	2.8373	2.3594	1.0839	3.4701	2.1045	3.9230	3.2060	3.2060
C4	1.4725	2.4832	2.5029		2.8373	1.3384	2.3594	3.4701	1.0839	3.9230	2.1045	3.2060	3.2060
C5	2.4563	1.4879	1.3384	2.8373		2.5008	3.5649	2.1224	3.9195	1.0861	3.4830	2.1246	2.1246
C6	2.4563	1.4879	2.8373	1.3384	2.5008		3.5649	3.9195	2.1224	3.4830	1.0861	2.1246	2.1246
O7	1.2242	4.1449	2.3594	2.3594	3.5649	3.5649		2.5973	2.5973	4.4586	4.4586	4.8991	4.8991
H8	2.1802	3.4792	1.0839	3.4701	2.1224	3.9195	2.5973		4.3417	2.4579	5.0055	4.1224	4.1224
H9	2.1802	3.4792	3.4701	1.0839	3.9195	2.1224	2.5973	4.3417		5.0055	2.4579	4.1224	4.1224
H10	3.4451	2.2051	2.1045	3.9230	1.0861	3.4830	4.4586	2.4579	5.0055		4.3793	2.5346	2.5346
H11	3.4451	2.2051	3.9230	2.1045	3.4830	1.0861	4.4586	5.0055	2.4579	4.3793		2.5346	2.5346
H12	3.7005	1.0991	3.2060	3.2060	2.1246	2.1246	4.8991	4.1224	4.1224	2.5346	2.5346		1.7316
H13	3.7005	1.0991	3.2060	3.2060	2.1246	2.1246	4.8991	4.1224	4.1224	2.5346	2.5346	1.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.753	C1	C3	H8	116.220
C1	C4	C6	121.753	C1	C4	H9	116.220
C2	C5	C3	122.867	C2	C5	H10	117.034
C2	C6	C4	122.867	C2	C6	H11	117.034
C3	C1	C4	116.403	C3	C1	O7	121.799
C3	C5	H10	120.099	C4	C1	O7	121.799
C4	C6	H11	120.099	C5	C2	C6	114.359
C5	C2	H12	109.504	C5	C2	H13	109.504
C5	C3	H8	122.027	C6	C2	H12	109.504
C6	C2	H13	109.504	C6	C4	H9	122.027
H12	C2	H13	103.952

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

using model chemistry: B1B95/6-31+G**

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	-0.174
2	C	-0.659
3	C	0.115
4	C	0.115
5	C	0.025
6	C	0.025
7	O	-0.483
8	H	0.163
9	H	0.163
10	H	0.161
11	H	0.161
12	H	0.193
13	H	0.193

<r²>	186.927
(<r²>)^1/2	13.672

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

using model chemistry: B1B95/6-31+G**

States and conformations

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