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	hartrees
Energy at 0K	-307.293169
Energy at 298.15K	-307.299634
HF Energy	-306.905756
Nuclear repulsion energy	269.501166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3087	5.31
2	A'	3212	3081	17.10
3	A'	3186	3057	11.43
4	A'	3180	3051	1.81
5	A'	3042	2919	1.80
6	A'	1722	1653	219.28
7	A'	1689	1620	35.02
8	A'	1612	1546	21.54
9	A'	1456	1396	7.34
10	A'	1418	1360	12.57
11	A'	1410	1353	18.78
12	A'	1344	1289	9.36
13	A'	1257	1206	18.40
14	A'	1197	1149	4.71
15	A'	1167	1120	14.71
16	A'	1005	964	13.85
17	A'	962	923	2.09
18	A'	953	914	4.19
19	A'	750	720	8.27
20	A'	579	556	0.83
21	A'	494	474	10.72
22	A'	455	436	8.72
23	A"	3067	2942	1.13
24	A"	1201	1153	3.99
25	A"	1026	984	0.17
26	A"	1001	961	0.94
27	A"	950	911	1.39
28	A"	818	785	4.93
29	A"	728	698	59.05
30	A"	540	518	7.46
31	A"	444	426	0.03
32	A"	269	258	0.02
33	A"	47	45	6.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.078	0.000
C2	1.268	0.346	0.000
C3	1.297	-1.001	0.000
C4	0.090	-1.810	0.000
C5	-1.119	-1.234	0.000
C6	-1.280	0.250	0.000
O7	-0.049	2.298	0.000
H8	2.171	0.940	0.000
H9	2.250	-1.514	0.000
H10	0.189	-2.885	0.000
H11	-2.016	-1.838	0.000
H12	-1.870	0.566	0.865
H13	-1.870	0.566	-0.865

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4643	2.4510	2.8893	2.5685	1.5244	1.2210	2.1750	3.4324	3.9679	3.5453	2.1231	2.1231
C2	1.4643		1.3479	2.4569	2.8626	2.5500	2.3548	1.0802	2.1032	3.4070	3.9444	3.2627	3.2627
C3	2.4510	1.3479		1.4529	2.4272	2.8649	3.5636	2.1289	1.0821	2.1858	3.4173	3.6383	3.6383
C4	2.8893	2.4569	1.4529		1.3389	2.4737	4.1102	3.4483	2.1807	1.0800	2.1062	3.1992	3.1992
C5	2.5685	2.8626	2.4272	1.3389		1.4926	3.6904	3.9428	3.3808	2.1063	1.0818	2.1337	2.1337
C6	1.5244	2.5500	2.8649	2.4737	1.4926		2.3895	3.5188	3.9463	3.4621	2.2141	1.0939	1.0939
O7	1.2210	2.3548	3.5636	4.1102	3.6904	2.3895		2.6021	4.4516	5.1888	4.5801	2.6578	2.6578
H8	2.1750	1.0802	2.1289	3.4483	3.9428	3.5188	2.6021		2.4550	4.3082	5.0246	4.1490	4.1490
H9	3.4324	2.1032	1.0821	2.1807	3.3808	3.9463	4.4516	2.4550		2.4763	4.2788	4.6959	4.6959
H10	3.9679	3.4070	2.1858	1.0800	2.1063	3.4621	5.1888	4.3082	2.4763		2.4407	4.1108	4.1108
H11	3.5453	3.9444	3.4173	2.1062	1.0818	2.2141	4.5801	5.0246	4.2788	2.4407		2.5594	2.5594
H12	2.1231	3.2627	3.6383	3.1992	2.1337	1.0939	2.6578	4.1490	4.6959	4.1108	2.5594		1.7302
H13	2.1231	3.2627	3.6383	3.1992	2.1337	1.0939	2.6578	4.1490	4.6959	4.1108	2.5594	1.7302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.222	C1	C2	H8	116.658
C1	C6	C5	116.708	C1	C6	H12	107.214
C1	C6	H13	107.214	C2	C1	C6	117.106
C2	C1	O7	122.293	C2	C3	C4	122.572
C2	C3	H9	119.485	C3	C2	H8	122.120
C3	C4	C5	120.722	C3	C4	H10	118.559
C4	C3	H9	117.944	C4	C5	C6	121.670
C4	C5	H11	120.567	C5	C4	H10	120.719
C5	C6	H12	110.215	C5	C6	H13	110.215
C6	C1	O7	120.601	C6	C5	H11	117.763
H12	C6	H13	104.528

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

using model chemistry: B2PLYP/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	0.243
2	C	-0.191
3	C	-0.082
4	C	-0.149
5	C	-0.144
6	C	-0.152
7	O	-0.350
8	H	0.148
9	H	0.142
10	H	0.135
11	H	0.146
12	H	0.127
13	H	0.127

	x	y	z
x	11.319	-0.050	0.000
y	-0.050	12.862	0.000
z	0.000	0.000	5.741

<r²>	186.352
(<r²>)^1/2	13.651

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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