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	hartrees
Energy at 0K	-307.356340
Energy at 298.15K	-307.362823
HF Energy	-307.356340
Nuclear repulsion energy	269.088629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3086	10.16
2	A'	3234	3080	14.82
3	A'	3212	3060	10.46
4	A'	3203	3051	2.68
5	A'	3056	2911	1.58
6	A'	1796	1710	348.43
7	A'	1735	1653	15.52
8	A'	1661	1582	31.90
9	A'	1461	1391	9.92
10	A'	1415	1348	5.40
11	A'	1411	1344	29.98
12	A'	1361	1296	13.80
13	A'	1265	1205	17.40
14	A'	1203	1146	5.42
15	A'	1181	1125	13.69
16	A'	1012	964	14.02
17	A'	965	920	5.49
18	A'	956	910	2.22
19	A'	760	724	8.65
20	A'	584	556	0.93
21	A'	498	475	12.00
22	A'	461	439	9.51
23	A"	3093	2946	0.50
24	A"	1206	1149	5.02
25	A"	1031	982	0.32
26	A"	1009	961	0.63
27	A"	948	903	1.82
28	A"	818	779	3.95
29	A"	728	693	76.12
30	A"	536	510	9.32
31	A"	446	425	0.02
32	A"	267	254	0.01
33	A"	51	48	7.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.076	0.000
C2	1.273	0.346	0.000
C3	1.299	-1.003	0.000
C4	0.086	-1.812	0.000
C5	-1.122	-1.231	0.000
C6	-1.282	0.255	0.000
O7	-0.048	2.297	0.000
H8	2.180	0.941	0.000
H9	2.256	-1.517	0.000
H10	0.182	-2.893	0.000
H11	-2.024	-1.836	0.000
H12	-1.872	0.574	0.869
H13	-1.872	0.574	-0.869

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4675	2.4513	2.8893	2.5654	1.5220	1.2222	2.1839	3.4373	3.9730	3.5462	2.1242	2.1242
C2	1.4675		1.3486	2.4623	2.8670	2.5561	2.3564	1.0849	2.1064	3.4172	3.9534	3.2708	3.2708
C3	2.4513	1.3486		1.4579	2.4315	2.8710	3.5642	2.1340	1.0866	2.1956	3.4264	3.6467	3.6467
C4	2.8893	2.4623	1.4579		1.3403	2.4788	4.1114	3.4585	2.1898	1.0851	2.1111	3.2069	3.2069
C5	2.5654	2.8670	2.4315	1.3403		1.4949	3.6883	3.9519	3.3899	2.1119	1.0865	2.1395	2.1395
C6	1.5220	2.5561	2.8710	2.4788	1.4949		2.3861	3.5287	3.9570	3.4715	2.2186	1.0982	1.0982
O7	1.2222	2.3564	3.5642	4.1114	3.6883	2.3861		2.6077	4.4562	5.1952	4.5812	2.6559	2.6559
H8	2.1839	1.0849	2.1340	3.4585	3.9519	3.5287	2.6077		2.4594	4.3232	5.0383	4.1602	4.1602
H9	3.4373	2.1064	1.0866	2.1898	3.3899	3.9570	4.4562	2.4594		2.4890	4.2926	4.7087	4.7087
H10	3.9730	3.4172	2.1956	1.0851	2.1119	3.4715	5.1952	4.3232	2.4890		2.4468	4.1223	4.1223
H11	3.5462	3.9534	3.4264	2.1111	1.0865	2.2186	4.5812	5.0383	4.2926	2.4468		2.5660	2.5660
H12	2.1242	3.2708	3.6467	3.2069	2.1395	1.0982	2.6559	4.1602	4.7087	4.1223	2.5660		1.7387
H13	2.1242	3.2708	3.6467	3.2069	2.1395	1.0982	2.6559	4.1602	4.7087	4.1223	2.5660	1.7387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.966	C1	C2	H8	116.858
C1	C6	C5	116.494	C1	C6	H12	107.224
C1	C6	H13	107.224	C2	C1	C6	117.510
C2	C1	O7	122.083	C2	C3	C4	122.598
C2	C3	H9	119.371	C3	C2	H8	122.176
C3	C4	C5	120.608	C3	C4	H10	118.663
C4	C3	H9	118.030	C4	C5	C6	121.823
C4	C5	H11	120.536	C5	C4	H10	120.729
C5	C6	H12	110.259	C5	C6	H13	110.259
C6	C1	O7	120.407	C6	C5	H11	117.640
H12	C6	H13	104.672

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.021
2	C	0.080
3	C	-0.149
4	C	-0.182
5	C	-0.032
6	C	-0.317
7	O	-0.461
8	H	0.173
9	H	0.167
10	H	0.160
11	H	0.164
12	H	0.209
13	H	0.209

	x	y	z	Total
	-0.386	-3.865	0.000	3.884
CHELPG
AIM
ESP

	x	y	z
x	11.343	-0.115	0.000
y	-0.115	13.315	0.000
z	0.000	0.000	6.361

<r²>	186.733
(<r²>)^1/2	13.665

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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