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	hartrees
Energy at 0K	-305.561556
Energy at 298.15K	-305.568525
HF Energy	-305.561556
Nuclear repulsion energy	270.303142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3376	3053	0.08
2	A₁	3337	3017	9.59
3	A₁	3166	2863	16.94
4	A₁	1961	1773	550.64
5	A₁	1855	1677	0.99
6	A₁	1573	1422	8.44
7	A₁	1534	1387	3.70
8	A₁	1289	1165	10.42
9	A₁	1041	941	3.90
10	A₁	933	844	5.54
11	A₁	820	741	2.57
12	A₁	537	486	3.78
13	A₂	1322	1195	0.00
14	A₂	1120	1013	0.00
15	A₂	822	743	0.00
16	A₂	396	358	0.00
17	B₁	3187	2882	10.60
18	B₁	1139	1030	2.97
19	B₁	1042	942	43.04
20	B₁	921	832	59.69
21	B₁	632	571	22.69
22	B₁	334	302	2.49
23	B₁	130	117	1.71
24	B₂	3374	3051	15.36
25	B₂	3337	3017	14.61
26	B₂	1819	1645	0.46
27	B₂	1549	1401	30.54
28	B₂	1509	1365	6.25
29	B₂	1383	1250	42.86
30	B₂	1235	1117	10.25
31	B₂	1056	955	6.29
32	B₂	617	558	0.33
33	B₂	491	444	19.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.815
C3	0.000	1.260	0.329
C4	0.000	-1.260	0.329
C5	0.000	1.255	-0.997
C6	0.000	-1.255	-0.997
O7	0.000	0.000	2.309
H8	0.000	2.172	0.899
H9	0.000	-2.172	0.899
H10	0.000	2.187	-1.538
H11	0.000	-2.187	-1.538
H12	0.866	0.000	-2.477
H13	-0.866	0.000	-2.477

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9245	1.4819	1.4819	2.4515	2.4515	1.2003	2.1818	2.1818	3.4335	3.4335	3.6888	3.6888
C2	2.9245		2.4876	2.4876	1.4988	1.4988	4.1248	3.4764	3.4764	2.2045	2.2045	1.0896	1.0896
C3	1.4819	2.4876		2.5203	1.3260	2.8436	2.3470	1.0750	3.4788	2.0845	3.9203	3.1956	3.1956
C4	1.4819	2.4876	2.5203		2.8436	1.3260	2.3470	3.4788	1.0750	3.9203	2.0845	3.1956	3.1956
C5	2.4515	1.4988	1.3260	2.8436		2.5107	3.5363	2.1057	3.9165	1.0774	3.4846	2.1252	2.1252
C6	2.4515	1.4988	2.8436	1.3260	2.5107		3.5363	3.9165	2.1057	3.4846	1.0774	2.1252	2.1252
O7	1.2003	4.1248	2.3470	2.3470	3.5363	3.5363		2.5893	2.5893	4.4253	4.4253	4.8638	4.8638
H8	2.1818	3.4764	1.0750	3.4788	2.1057	3.9165	2.5893		4.3434	2.4371	4.9937	4.1065	4.1065
H9	2.1818	3.4764	3.4788	1.0750	3.9165	2.1057	2.5893	4.3434		4.9937	2.4371	4.1065	4.1065
H10	3.4335	2.2045	2.0845	3.9203	1.0774	3.4846	4.4253	2.4371	4.9937		4.3739	2.5326	2.5326
H11	3.4335	2.2045	3.9203	2.0845	3.4846	1.0774	4.4253	4.9937	2.4371	4.3739		2.5326	2.5326
H12	3.6888	1.0896	3.1956	3.1956	2.1252	2.1252	4.8638	4.1065	4.1065	2.5326	2.5326		1.7319
H13	3.6888	1.0896	3.1956	3.1956	2.1252	2.1252	4.8638	4.1065	4.1065	2.5326	2.5326	1.7319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.541	C1	C3	H8	116.238
C1	C4	C6	121.541	C1	C4	H9	116.238
C2	C5	C3	123.319	C2	C5	H10	116.734
C2	C6	C4	123.319	C2	C6	H11	116.734
C3	C1	C4	116.505	C3	C1	O7	121.748
C3	C5	H10	119.946	C4	C1	O7	121.748
C4	C6	H11	119.946	C5	C2	C6	113.774
C5	C2	H12	109.363	C5	C2	H13	109.363
C5	C3	H8	122.221	C6	C2	H12	109.363
C6	C2	H13	109.363	C6	C4	H9	122.221
H12	C2	H13	105.265

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

using model chemistry: HF/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	-0.147
2	C	-0.406
3	C	0.090
4	C	0.090
5	C	-0.057
6	C	-0.057
7	O	-0.549
8	H	0.186
9	H	0.186
10	H	0.171
11	H	0.171
12	H	0.161
13	H	0.161

<r²>	186.578
(<r²>)^1/2	13.659

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

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

States and conformations

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