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	hartrees
Energy at 0K	-307.324793
Energy at 298.15K	-307.331005
HF Energy	-307.324793
Nuclear repulsion energy	268.037737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3095	9.83
2	A'	3132	3088	32.98
3	A'	3105	3061	20.22
4	A'	3100	3055	4.39
5	A'	2965	2922	3.47
6	A'	1683	1659	244.94
7	A'	1646	1622	22.77
8	A'	1561	1539	27.66
9	A'	1415	1395	5.75
10	A'	1375	1355	8.47
11	A'	1367	1347	24.11
12	A'	1299	1280	7.81
13	A'	1214	1197	15.93
14	A'	1167	1150	5.31
15	A'	1135	1119	18.85
16	A'	983	969	14.75
17	A'	937	924	4.04
18	A'	929	916	3.19
19	A'	729	719	7.68
20	A'	567	559	1.27
21	A'	485	478	10.82
22	A'	445	439	7.50
23	A"	2986	2944	3.71
24	A"	1164	1147	3.55
25	A"	990	976	0.20
26	A"	959	945	0.97
27	A"	914	901	2.24
28	A"	792	780	3.99
29	A"	697	687	57.76
30	A"	522	514	9.25
31	A"	427	421	0.09
32	A"	256	253	0.02
33	A"	5	5	6.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.089	0.000
C2	1.271	0.352	0.000
C3	1.304	-1.007	0.000
C4	0.098	-1.820	0.000
C5	-1.122	-1.244	0.000
C6	-1.284	0.245	0.000
O7	-0.056	2.314	0.000
H8	2.178	0.952	0.000
H9	2.265	-1.522	0.000
H10	0.201	-2.903	0.000
H11	-2.025	-1.855	0.000
H12	-1.884	0.561	0.869
H13	-1.884	0.561	-0.869

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4688	2.4683	2.9107	2.5890	1.5370	1.2264	2.1828	3.4562	3.9974	3.5730	2.1410	2.1410
C2	1.4688		1.3596	2.4687	2.8766	2.5573	2.3681	1.0879	2.1214	3.4267	3.9664	3.2788	3.2788
C3	2.4683	1.3596		1.4544	2.4375	2.8749	3.5885	2.1452	1.0903	2.1935	3.4349	3.6570	3.6570
C4	2.9107	2.4687	1.4544		1.3492	2.4847	4.1371	3.4659	2.1874	1.0882	2.1230	3.2171	3.2171
C5	2.5890	2.8766	2.4375	1.3492		1.4977	3.7148	3.9645	3.3984	2.1224	1.0898	2.1429	2.1429
C6	1.5370	2.5573	2.8749	2.4847	1.4977		2.4068	3.5343	3.9645	3.4810	2.2264	1.1019	1.1019
O7	1.2264	2.3681	3.5885	4.1371	3.7148	2.4068		2.6166	4.4832	5.2238	4.6108	2.6783	2.6783
H8	2.1828	1.0879	2.1452	3.4659	3.9645	3.5343	2.6166		2.4752	4.3325	5.0543	4.1727	4.1727
H9	3.4562	2.1214	1.0903	2.1874	3.3984	3.9645	4.4832	2.4752		2.4832	4.3025	4.7226	4.7226
H10	3.9974	3.4267	2.1935	1.0882	2.1224	3.4810	5.2238	4.3325	2.4832		2.4607	4.1354	4.1354
H11	3.5730	3.9664	3.4349	2.1230	1.0898	2.2264	4.6108	5.0543	4.3025	2.4607		2.5708	2.5708
H12	2.1410	3.2788	3.6570	3.2171	2.1429	1.1019	2.6783	4.1727	4.7226	4.1354	2.5708		1.7378
H13	2.1410	3.2788	3.6570	3.2171	2.1429	1.1019	2.6783	4.1727	4.7226	4.1354	2.5708	1.7378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.409	C1	C2	H8	116.427
C1	C6	C5	116.979	C1	C6	H12	107.254
C1	C6	H13	107.254	C2	C1	C6	116.790
C2	C1	O7	122.463	C2	C3	C4	122.538
C2	C3	H9	119.628	C3	C2	H8	122.164
C3	C4	C5	120.736	C3	C4	H10	118.552
C4	C3	H9	117.834	C4	C5	C6	121.548
C4	C5	H11	120.597	C5	C4	H10	120.713
C5	C6	H12	110.148	C5	C6	H13	110.148
C6	C1	O7	120.747	C6	C5	H11	117.854
H12	C6	H13	104.254

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

using model chemistry: B97D3/6-311G**

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	0.169
2	C	-0.107
3	C	-0.077
4	C	-0.071
5	C	-0.127
6	C	-0.193
7	O	-0.318
8	H	0.104
9	H	0.105
10	H	0.095
11	H	0.107
12	H	0.156
13	H	0.156

	x	y	z	Total
	-0.358	-3.465	0.000	3.484
CHELPG
AIM
ESP

	x	y	z
x	11.504	0.020	0.000
y	0.020	12.928	0.000
z	0.000	0.000	5.142

<r²>	187.829
(<r²>)^1/2	13.705

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

using model chemistry: B97D3/6-311G**

States and conformations

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