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	hartrees
Energy at 0K	-307.445709
Energy at 298.15K	-307.452198
HF Energy	-307.445709
Nuclear repulsion energy	270.189869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3081	9.19
2	A'	3214	3075	12.53
3	A'	3192	3054	9.83
4	A'	3185	3047	1.15
5	A'	3048	2915	1.50
6	A'	1785	1708	343.06
7	A'	1730	1655	13.36
8	A'	1653	1581	30.74
9	A'	1458	1395	9.66
10	A'	1416	1354	3.61
11	A'	1406	1345	28.56
12	A'	1354	1295	12.68
13	A'	1261	1206	17.78
14	A'	1201	1148	4.88
15	A'	1177	1126	13.96
16	A'	1008	965	14.93
17	A'	964	922	1.61
18	A'	959	917	5.05
19	A'	755	723	9.59
20	A'	585	559	0.96
21	A'	499	478	11.59
22	A'	462	442	9.25
23	A"	3077	2943	0.52
24	A"	1208	1156	4.41
25	A"	1038	993	0.52
26	A"	1017	973	0.57
27	A"	952	911	1.65
28	A"	823	788	3.63
29	A"	731	700	64.35
30	A"	539	515	8.51
31	A"	448	429	0.01
32	A"	267	256	0.02
33	A"	42	41	6.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.073	0.000
C2	1.267	0.344	0.000
C3	1.293	-0.996	0.000
C4	0.085	-1.803	0.000
C5	-1.116	-1.228	0.000
C6	-1.276	0.253	0.000
O7	-0.047	2.287	0.000
H8	2.172	0.935	0.000
H9	2.247	-1.508	0.000
H10	0.180	-2.879	0.000
H11	-2.014	-1.831	0.000
H12	-1.865	0.570	0.866
H13	-1.865	0.570	-0.866

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4621	2.4396	2.8767	2.5565	1.5172	1.2150	2.1761	3.4219	3.9561	3.5338	2.1171	2.1171
C2	1.4621		1.3401	2.4506	2.8544	2.5455	2.3458	1.0808	2.0950	3.4014	3.9366	3.2580	3.2580
C3	2.4396	1.3401		1.4524	2.4196	2.8568	3.5458	2.1222	1.0826	2.1873	3.4106	3.6299	3.6299
C4	2.8767	2.4506	1.4524		1.3313	2.4655	4.0916	3.4428	2.1815	1.0808	2.0991	3.1910	3.1910
C5	2.5565	2.8544	2.4196	1.3313		1.4890	3.6732	3.9352	3.3739	2.0995	1.0822	2.1313	2.1313
C6	1.5172	2.5455	2.8568	2.4655	1.4890		2.3768	3.5152	3.9387	3.4543	2.2105	1.0941	1.0941
O7	1.2150	2.3458	3.5458	4.0916	3.6732	2.3768		2.5978	4.4343	5.1711	4.5636	2.6465	2.6465
H8	2.1761	1.0808	2.1222	3.4428	3.9352	3.5152	2.5978		2.4451	4.3034	5.0174	4.1451	4.1451
H9	3.4219	2.0950	1.0826	2.1815	3.3739	3.9387	4.4343	2.4451		2.4796	4.2726	4.6879	4.6879
H10	3.9561	3.4014	2.1873	1.0808	2.0995	3.4543	5.1711	4.3034	2.4796		2.4318	4.1026	4.1026
H11	3.5338	3.9366	3.4106	2.0991	1.0822	2.2105	4.5636	5.0174	4.2726	2.4318		2.5567	2.5567
H12	2.1171	3.2580	3.6299	3.1910	2.1313	1.0941	2.6465	4.1451	4.6879	4.1026	2.5567		1.7318
H13	2.1171	3.2580	3.6299	3.1910	2.1313	1.0941	2.6465	4.1451	4.6879	4.1026	2.5567	1.7318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.996	C1	C2	H8	116.893
C1	C6	C5	116.512	C1	C6	H12	107.226
C1	C6	H13	107.226	C2	C1	C6	117.378
C2	C1	O7	122.119	C2	C3	C4	122.646
C2	C3	H9	119.334	C3	C2	H8	122.112
C3	C4	C5	120.668	C3	C4	H10	118.674
C4	C3	H9	118.020	C4	C5	C6	121.800
C4	C5	H11	120.506	C5	C4	H10	120.658
C5	C6	H12	110.262	C5	C6	H13	110.262
C6	C1	O7	120.503	C6	C5	H11	117.694
H12	C6	H13	104.637

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

using model chemistry: wB97X-D/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	0.926
2	C	-0.718
3	C	-0.419
4	C	-0.409
5	C	-0.758
6	C	-0.120
7	O	-1.003
8	H	0.513
9	H	0.525
10	H	0.518
11	H	0.396
12	H	0.275
13	H	0.275

	x	y	z	Total
	-0.330	-3.698	0.000	3.712
CHELPG
AIM
ESP

	x	y	z
x	11.811	-0.021	0.000
y	-0.021	13.538	0.000
z	0.000	0.000	6.963

<r²>	185.352
(<r²>)^1/2	13.614

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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