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	hartrees
Energy at 0K	-307.266336
Energy at 298.15K	-307.272546
HF Energy	-307.266336
Nuclear repulsion energy	267.423339

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3103	8.31
2	A'	3148	3094	31.28
3	A'	3122	3069	16.94
4	A'	3116	3062	7.21
5	A'	2975	2924	2.38
6	A'	1673	1645	270.28
7	A'	1645	1617	46.28
8	A'	1565	1538	32.01
9	A'	1420	1396	4.94
10	A'	1376	1352	7.00
11	A'	1369	1345	27.63
12	A'	1304	1282	8.89
13	A'	1222	1201	17.42
14	A'	1170	1150	4.88
15	A'	1141	1121	15.44
16	A'	987	970	12.60
17	A'	940	924	5.58
18	A'	928	912	2.78
19	A'	734	721	8.07
20	A'	567	558	1.28
21	A'	486	477	12.31
22	A'	444	436	7.05
23	A"	3003	2951	1.39
24	A"	1162	1142	4.10
25	A"	982	965	0.20
26	A"	954	938	1.12
27	A"	911	895	1.50
28	A"	788	774	4.87
29	A"	693	681	62.39
30	A"	517	508	9.56
31	A"	427	420	0.15
32	A"	255	251	0.00
33	A"	19	19	6.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.086	0.000
C2	1.273	0.355	0.000
C3	1.306	-1.010	0.000
C4	0.099	-1.825	0.000
C5	-1.125	-1.245	0.000
C6	-1.286	0.246	0.000
O7	-0.057	2.321	0.000
H8	2.184	0.952	0.000
H9	2.269	-1.524	0.000
H10	0.202	-2.910	0.000
H11	-2.030	-1.855	0.000
H12	-1.886	0.563	0.870
H13	-1.886	0.563	-0.870

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4686	2.4698	2.9127	2.5882	1.5363	1.2360	2.1886	3.4587	4.0010	3.5738	2.1424	2.1424
C2	1.4686		1.3653	2.4757	2.8830	2.5621	2.3740	1.0895	2.1263	3.4359	3.9745	3.2841	3.2841
C3	2.4698	1.3653		1.4560	2.4425	2.8806	3.5991	2.1501	1.0919	2.1972	3.4414	3.6637	3.6637
C4	2.9127	2.4757	1.4560		1.3549	2.4917	4.1486	3.4728	2.1910	1.0898	2.1295	3.2250	3.2250
C5	2.5882	2.8830	2.4425	1.3549		1.4995	3.7221	3.9725	3.4061	2.1292	1.0915	2.1456	2.1456
C6	1.5363	2.5621	2.8806	2.4917	1.4995		2.4115	3.5419	3.9719	3.4892	2.2289	1.1035	1.1035
O7	1.2360	2.3740	3.5991	4.1486	3.7221	2.4115		2.6263	4.4938	5.2370	4.6185	2.6823	2.6823
H8	2.1886	1.0895	2.1501	3.4728	3.9725	3.5419	2.6263		2.4776	4.3412	5.0639	4.1810	4.1810
H9	3.4587	2.1263	1.0919	2.1910	3.4061	3.9719	4.4938	2.4776		2.4891	4.3123	4.7310	4.7310
H10	4.0010	3.4359	2.1972	1.0898	2.1292	3.4892	5.2370	4.3412	2.4891		2.4686	4.1445	4.1445
H11	3.5738	3.9745	3.4414	2.1295	1.0915	2.2289	4.6185	5.0639	4.3123	2.4686		2.5737	2.5737
H12	2.1424	3.2841	3.6637	3.2250	2.1456	1.1035	2.6823	4.1810	4.7310	4.1445	2.5737		1.7404
H13	2.1424	3.2841	3.6637	3.2250	2.1456	1.1035	2.6823	4.1810	4.7310	4.1445	2.5737	1.7404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.262	C1	C2	H8	116.631
C1	C6	C5	116.905	C1	C6	H12	107.312
C1	C6	H13	107.312	C2	C1	C6	117.029
C2	C1	O7	122.343	C2	C3	C4	122.549
C2	C3	H9	119.594	C3	C2	H8	122.106
C3	C4	C5	120.660	C3	C4	H10	118.568
C4	C3	H9	117.857	C4	C5	C6	121.595
C4	C5	H11	120.624	C5	C4	H10	120.772
C5	C6	H12	110.139	C5	C6	H13	110.139
C6	C1	O7	120.628	C6	C5	H11	117.781
H12	C6	H13	104.237

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

using model chemistry: B97D3/6-31+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	-0.094
2	C	0.133
3	C	-0.146
4	C	-0.148
5	C	-0.001
6	C	-0.302
7	O	-0.427
8	H	0.150
9	H	0.147
10	H	0.140
11	H	0.147
12	H	0.200
13	H	0.200

	x	y	z	Total
	-0.373	-3.873	0.000	3.891
CHELPG
AIM
ESP

	x	y	z
x	12.206	-0.005	0.000
y	-0.005	14.214	0.000
z	0.000	0.000	6.571

<r²>	188.983
(<r²>)^1/2	13.747

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

using model chemistry: B97D3/6-31+G**

States and conformations

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