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	hartrees
Energy at 0K	-305.633489
Energy at 298.15K	-305.640207
HF Energy	-305.633489
Nuclear repulsion energy	268.031097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3095	0.20
2	A₁	3181	3052	4.27
3	A₁	3014	2892	3.94
4	A₁	1739	1668	123.62
5	A₁	1690	1621	49.65
6	A₁	1477	1417	24.41
7	A₁	1441	1383	2.38
8	A₁	1238	1188	6.74
9	A₁	978	938	5.35
10	A₁	882	846	9.71
11	A₁	769	738	0.99
12	A₁	519	498	2.77
13	A₂	1261	1209	0.00
14	A₂	1060	1017	0.00
15	A₂	774	743	0.00
16	A₂	375	360	0.00
17	B₁	3032	2909	3.53
18	B₁	1072	1028	4.18
19	B₁	966	927	35.54
20	B₁	898	862	35.55
21	B₁	598	573	44.98
22	B₁	334	320	2.76
23	B₁	135	130	0.22
24	B₂	3223	3092	13.95
25	B₂	3180	3051	12.16
26	B₂	1680	1611	5.60
27	B₂	1427	1369	16.80
28	B₂	1386	1330	5.56
29	B₂	1291	1238	28.53
30	B₂	1166	1119	20.61
31	B₂	1001	961	13.32
32	B₂	590	566	1.99
33	B₂	444	426	11.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.833
C3	0.000	1.247	0.325
C4	0.000	-1.247	0.325
C5	0.000	1.256	-1.014
C6	0.000	-1.256	-1.014
O7	0.000	0.000	2.362
H8	0.000	2.168	0.897
H9	0.000	-2.168	0.897
H10	0.000	2.196	-1.561
H11	0.000	-2.196	-1.561
H12	0.877	0.000	-2.504
H13	-0.877	0.000	-2.504

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9513	1.4775	1.4775	2.4743	2.4743	1.2439	2.1793	2.1793	3.4638	3.4638	3.7262	3.7262
C2	2.9513		2.4925	2.4925	1.4996	1.4996	4.1952	3.4867	3.4867	2.2131	2.2131	1.1039	1.1039
C3	1.4775	2.4925		2.4933	1.3389	2.8382	2.3881	1.0847	3.4624	2.1111	3.9254	3.2131	3.2131
C4	1.4775	2.4925	2.4933		2.8382	1.3389	2.3881	3.4624	1.0847	3.9254	2.1111	3.2131	3.2131
C5	2.4743	1.4996	1.3389	2.8382		2.5118	3.6018	2.1177	3.9213	1.0877	3.4952	2.1368	2.1368
C6	2.4743	1.4996	2.8382	1.3389	2.5118		3.6018	3.9213	2.1177	3.4952	1.0877	2.1368	2.1368
O7	1.2439	4.1952	2.3881	2.3881	3.6018	3.6018		2.6165	2.6165	4.4954	4.4954	4.9438	4.9438
H8	2.1793	3.4867	1.0847	3.4624	2.1177	3.9213	2.6165		4.3363	2.4579	5.0088	4.1273	4.1273
H9	2.1793	3.4867	3.4624	1.0847	3.9213	2.1177	2.6165	4.3363		5.0088	2.4579	4.1273	4.1273
H10	3.4638	2.2131	2.1111	3.9254	1.0877	3.4952	4.4954	2.4579	5.0088		4.3925	2.5460	2.5460
H11	3.4638	2.2131	3.9254	2.1111	3.4952	1.0877	4.4954	5.0088	2.4579	4.3925		2.5460	2.5460
H12	3.7262	1.1039	3.2131	3.2131	2.1368	2.1368	4.9438	4.1273	4.1273	2.5460	2.5460		1.7545
H13	3.7262	1.1039	3.2131	3.2131	2.1368	2.1368	4.9438	4.1273	4.1273	2.5460	2.5460	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.855	C1	C3	H8	115.701
C1	C4	C6	122.855	C1	C4	H9	115.701
C2	C5	C3	122.729	C2	C5	H10	116.705
C2	C6	C4	122.729	C2	C6	H11	116.705
C3	C1	C4	115.081	C3	C1	O7	122.459
C3	C5	H10	120.566	C4	C1	O7	122.459
C4	C6	H11	120.566	C5	C2	C6	113.751
C5	C2	H12	109.373	C5	C2	H13	109.373
C5	C3	H8	121.444	C6	C2	H12	109.373
C6	C2	H13	109.373	C6	C4	H9	121.444
H12	C2	H13	105.252

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

using model chemistry: B3PW91/3-21G*

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	0.369
2	C	-0.546
3	C	-0.229
4	C	-0.229
5	C	-0.167
6	C	-0.167
7	O	-0.493
8	H	0.238
9	H	0.238
10	H	0.231
11	H	0.231
12	H	0.262
13	H	0.262

<r²>	188.486
(<r²>)^1/2	13.729

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

using model chemistry: B3PW91/3-21G*

States and conformations

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