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	hartrees
Energy at 0K	-307.559023
Energy at 298.15K	-307.565519
HF Energy	-307.559023
Nuclear repulsion energy	269.548406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3087	4.37
2	A'	3183	3080	17.48
3	A'	3159	3057	10.74
4	A'	3153	3051	2.81
5	A'	3013	2915	1.44
6	A'	1724	1668	308.77
7	A'	1690	1635	25.22
8	A'	1605	1553	32.46
9	A'	1450	1403	6.49
10	A'	1410	1364	4.40
11	A'	1401	1355	28.74
12	A'	1336	1293	7.94
13	A'	1250	1209	19.73
14	A'	1195	1156	5.29
15	A'	1162	1124	15.59
16	A'	1000	967	13.55
17	A'	959	928	1.55
18	A'	949	918	5.90
19	A'	746	722	8.92
20	A'	581	562	1.05
21	A'	496	480	12.64
22	A'	458	443	8.35
23	A"	3030	2931	0.73
24	A"	1196	1157	4.12
25	A"	1030	996	0.38
26	A"	1007	974	1.00
27	A"	947	916	1.38
28	A"	818	791	4.78
29	A"	728	704	58.85
30	A"	540	523	7.49
31	A"	448	434	0.05
32	A"	273	264	0.03
33	A"	58	56	6.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.085	0.000
C2	1.272	0.341	0.000
C3	1.298	-1.003	0.000
C4	0.084	-1.811	0.000
C5	-1.120	-1.234	0.000
C6	-1.284	0.254	0.000
O7	-0.042	2.298	0.000
H8	2.174	0.938	0.000
H9	2.247	-1.526	0.000
H10	0.187	-2.887	0.000
H11	-2.022	-1.835	0.000
H12	-1.873	0.568	0.867
H13	-1.873	0.568	-0.867

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4734	2.4582	2.8968	2.5752	1.5291	1.2140	2.1790	3.4444	3.9765	3.5514	2.1279	2.1279
C2	1.4734		1.3443	2.4583	2.8645	2.5574	2.3572	1.0815	2.1061	3.4060	3.9478	3.2705	3.2705
C3	2.4582	1.3443		1.4586	2.4296	2.8718	3.5626	2.1291	1.0836	2.1877	3.4226	3.6438	3.6438
C4	2.8968	2.4583	1.4586		1.3353	2.4769	4.1107	3.4532	2.1823	1.0814	2.1057	3.2001	3.2001
C5	2.5752	2.8645	2.4296	1.3353		1.4972	3.6928	3.9460	3.3804	2.1079	1.0834	2.1367	2.1367
C6	1.5291	2.5574	2.8718	2.4769	1.4972		2.3913	3.5249	3.9544	3.4689	2.2158	1.0943	1.0943
O7	1.2140	2.3572	3.5626	4.1107	3.6928	2.3913		2.6005	4.4566	5.1904	4.5826	2.6640	2.6640
H8	2.1790	1.0815	2.1291	3.4532	3.9460	3.5249	2.6005		2.4644	4.3105	5.0293	4.1557	4.1557
H9	3.4444	2.1061	1.0836	2.1823	3.3804	3.9544	4.4566	2.4644		2.4697	4.2803	4.7025	4.7025
H10	3.9765	3.4060	2.1877	1.0814	2.1079	3.4689	5.1904	4.3105	2.4697		2.4466	4.1153	4.1153
H11	3.5514	3.9478	3.4226	2.1057	1.0834	2.2158	4.5826	5.0293	4.2803	2.4466		2.5590	2.5590
H12	2.1279	3.2705	3.6438	3.2001	2.1367	1.0943	2.6640	4.1557	4.7025	4.1153	2.5590		1.7339
H13	2.1279	3.2705	3.6438	3.2001	2.1367	1.0943	2.6640	4.1557	4.7025	4.1153	2.5590	1.7339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.417	C1	C2	H8	116.214
C1	C6	C5	116.629	C1	C6	H12	107.249
C1	C6	H13	107.249	C2	C1	C6	116.798
C2	C1	O7	122.303	C2	C3	C4	122.529
C2	C3	H9	119.954	C3	C2	H8	122.368
C3	C4	C5	120.763	C3	C4	H10	118.165
C4	C3	H9	117.516	C4	C5	C6	121.863
C4	C5	H11	120.705	C5	C4	H10	121.072
C5	C6	H12	110.110	C5	C6	H13	110.110
C6	C1	O7	120.899	C6	C5	H11	117.432
H12	C6	H13	104.792

All results from a given calculation for C₆H₆O (2,4-Cyclohexadienone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	0.844
2	C	-0.561
3	C	-0.312
4	C	-0.317
5	C	-0.568
6	C	-0.078
7	O	-0.879
8	H	0.344
9	H	0.408
10	H	0.393
11	H	0.301
12	H	0.213
13	H	0.213

	x	y	z
x	12.162	0.028	0.000
y	0.028	13.916	0.000
z	0.000	0.000	7.011

<r²>	186.514
(<r²>)^1/2	13.657

All results from a given calculation for C6H6O (2,4-Cyclohexadienone)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆O (2,4-Cyclohexadienone)