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	hartrees
Energy at 0K	-307.001374
Energy at 298.15K	-307.008121
HF Energy	-307.001374
Nuclear repulsion energy	268.340967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3109	0.02
2	A₁	3211	3070	5.62
3	A₁	3023	2890	7.58
4	A₁	1762	1684	137.39
5	A₁	1691	1616	107.83
6	A₁	1477	1412	28.15
7	A₁	1447	1383	0.25
8	A₁	1229	1175	7.76
9	A₁	990	946	5.72
10	A₁	913	872	11.96
11	A₁	801	766	0.29
12	A₁	520	497	3.63
13	A₂	1230	1176	0.00
14	A₂	1045	999	0.00
15	A₂	776	741	0.00
16	A₂	375	359	0.00
17	B₁	3047	2913	5.82
18	B₁	1062	1015	0.00
19	B₁	974	932	23.17
20	B₁	868	830	53.52
21	B₁	595	568	31.53
22	B₁	327	313	4.10
23	B₁	135	129	0.89
24	B₂	3250	3107	17.37
25	B₂	3210	3068	15.24
26	B₂	1705	1630	6.36
27	B₂	1455	1391	35.02
28	B₂	1411	1349	1.37
29	B₂	1324	1266	26.01
30	B₂	1180	1128	8.54
31	B₂	1031	985	9.69
32	B₂	601	574	1.03
33	B₂	455	435	15.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.103
C2	0.000	0.000	-1.825
C3	0.000	1.250	0.331
C4	0.000	-1.250	0.331
C5	0.000	1.254	-1.013
C6	0.000	-1.254	-1.013
O7	0.000	0.000	2.353
H8	0.000	2.169	0.908
H9	0.000	-2.169	0.908
H10	0.000	2.194	-1.560
H11	0.000	-2.194	-1.560
H12	0.869	0.000	-2.504
H13	-0.869	0.000	-2.504

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9279	1.4695	1.4695	2.4600	2.4600	1.2502	2.1776	2.1776	3.4506	3.4506	3.7106	3.7106
C2	2.9279		2.4922	2.4922	1.4940	1.4940	4.1780	3.4891	3.4891	2.2103	2.2103	1.1033	1.1033
C3	1.4695	2.4922		2.5007	1.3443	2.8426	2.3775	1.0849	3.4676	2.1135	3.9296	3.2184	3.2184
C4	1.4695	2.4922	2.5007		2.8426	1.3443	2.3775	3.4676	1.0849	3.9296	2.1135	3.2184	3.2184
C5	2.4600	1.4940	1.3443	2.8426		2.5086	3.5925	2.1281	3.9256	1.0874	3.4917	2.1336	2.1336
C6	2.4600	1.4940	2.8426	1.3443	2.5086		3.5925	3.9256	2.1281	3.4917	1.0874	2.1336	2.1336
O7	1.2502	4.1780	2.3775	2.3775	3.5925	3.5925		2.6060	2.6060	4.4864	4.4864	4.9347	4.9347
H8	2.1776	3.4891	1.0849	3.4676	2.1281	3.9256	2.6060		4.3377	2.4684	5.0129	4.1359	4.1359
H9	2.1776	3.4891	3.4676	1.0849	3.9256	2.1281	2.6060	4.3377		5.0129	2.4684	4.1359	4.1359
H10	3.4506	2.2103	2.1135	3.9296	1.0874	3.4917	4.4864	2.4684	5.0129		4.3887	2.5421	2.5421
H11	3.4506	2.2103	3.9296	2.1135	3.4917	1.0874	4.4864	5.0129	2.4684	4.3887		2.5421	2.5421
H12	3.7106	1.1033	3.2184	3.2184	2.1336	2.1336	4.9347	4.1359	4.1359	2.5421	2.5421		1.7384
H13	3.7106	1.1033	3.2184	3.2184	2.1336	2.1336	4.9347	4.1359	4.1359	2.5421	2.5421	1.7384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.861	C1	C3	H8	116.158
C1	C4	C6	121.861	C1	C4	H9	116.158
C2	C5	C3	122.736	C2	C5	H10	116.912
C2	C6	C4	122.736	C2	C6	H11	116.912
C3	C1	C4	116.617	C3	C1	O7	121.692
C3	C5	H10	120.352	C4	C1	O7	121.692
C4	C6	H11	120.352	C5	C2	C6	114.189
C5	C2	H12	109.547	C5	C2	H13	109.547
C5	C3	H8	121.981	C6	C2	H12	109.547
C6	C2	H13	109.547	C6	C4	H9	121.981
H12	C2	H13	103.968

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

using model chemistry: PBE1PBE/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	0.269
2	C	-0.447
3	C	-0.138
4	C	-0.138
5	C	-0.127
6	C	-0.127
7	O	-0.467
8	H	0.191
9	H	0.191
10	H	0.182
11	H	0.182
12	H	0.215
13	H	0.215

<r²>	188.102
(<r²>)^1/2	13.715

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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