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	hartrees
Energy at 0K	-307.565736
Energy at 298.15K	-307.572207
HF Energy	-307.565736
Nuclear repulsion energy	269.549518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3076	4.94
2	A'	3189	3069	17.89
3	A'	3164	3046	11.52
4	A'	3159	3041	2.23
5	A'	3017	2905	1.60
6	A'	1731	1666	291.58
7	A'	1693	1630	21.49
8	A'	1607	1547	31.45
9	A'	1452	1397	7.02
10	A'	1411	1358	4.55
11	A'	1402	1350	29.10
12	A'	1337	1287	7.55
13	A'	1250	1203	19.38
14	A'	1196	1151	5.34
15	A'	1164	1121	16.43
16	A'	1001	963	13.93
17	A'	960	924	1.36
18	A'	949	914	5.78
19	A'	747	719	8.63
20	A'	581	560	1.02
21	A'	496	478	12.12
22	A'	458	440	8.47
23	A"	3035	2922	0.93
24	A"	1194	1149	4.36
25	A"	1033	994	0.38
26	A"	1007	969	1.08
27	A"	948	913	1.48
28	A"	817	786	4.58
29	A"	728	701	59.85
30	A"	541	521	8.04
31	A"	448	431	0.08
32	A"	273	263	0.01
33	A"	55	53	6.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.077	0.000
C2	1.268	0.347	0.000
C3	1.296	-1.000	0.000
C4	0.090	-1.808	0.000
C5	-1.117	-1.234	0.000
C6	-1.280	0.250	0.000
O7	-0.049	2.296	0.000
H8	2.171	0.942	0.000
H9	2.251	-1.513	0.000
H10	0.189	-2.885	0.000
H11	-2.015	-1.840	0.000
H12	-1.873	0.567	0.865
H13	-1.873	0.567	-0.865

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4626	2.4478	2.8863	2.5665	1.5238	1.2203	2.1750	3.4307	3.9665	3.5450	2.1251	2.1251
C2	1.4626		1.3473	2.4560	2.8615	2.5495	2.3518	1.0814	2.1035	3.4078	3.9445	3.2648	3.2648
C3	2.4478	1.3473		1.4518	2.4249	2.8632	3.5597	2.1296	1.0834	2.1867	3.4160	3.6392	3.6392
C4	2.8863	2.4560	1.4518		1.3373	2.4724	4.1065	3.4485	2.1805	1.0816	2.1053	3.2002	3.2002
C5	2.5665	2.8615	2.4249	1.3373		1.4925	3.6880	3.9428	3.3795	2.1056	1.0830	2.1355	2.1355
C6	1.5238	2.5495	2.8632	2.4724	1.4925		2.3880	3.5195	3.9460	3.4621	2.2153	1.0956	1.0956
O7	1.2203	2.3518	3.5597	4.1065	3.6880	2.3880		2.6000	4.4489	5.1868	4.5796	2.6583	2.6583
H8	2.1750	1.0814	2.1296	3.4485	3.9428	3.5195	2.6000		2.4558	4.3101	5.0259	4.1521	4.1521
H9	3.4307	2.1035	1.0834	2.1805	3.3795	3.9460	4.4489	2.4558		2.4770	4.2780	4.6982	4.6982
H10	3.9665	3.4078	2.1867	1.0816	2.1056	3.4621	5.1868	4.3101	2.4770		2.4389	4.1126	4.1126
H11	3.5450	3.9445	3.4160	2.1053	1.0830	2.2153	4.5796	5.0259	4.2780	2.4389		2.5613	2.5613
H12	2.1251	3.2648	3.6392	3.2002	2.1355	1.0956	2.6583	4.1521	4.6982	4.1126	2.5613		1.7304
H13	2.1251	3.2648	3.6392	3.2002	2.1355	1.0956	2.6583	4.1521	4.6982	4.1126	2.5613	1.7304

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.131	C1	C2	H8	116.713
C1	C6	C5	116.608	C1	C6	H12	107.316
C1	C6	H13	107.316	C2	C1	C6	117.219
C2	C1	O7	122.210	C2	C3	C4	122.624
C2	C3	H9	119.460	C3	C2	H8	122.155
C3	C4	C5	120.726	C3	C4	H10	118.614
C4	C3	H9	117.915	C4	C5	C6	121.691
C4	C5	H11	120.521	C5	C4	H10	120.660
C5	C6	H12	110.260	C5	C6	H13	110.260
C6	C1	O7	120.571	C6	C5	H11	117.788
H12	C6	H13	104.321

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

using model chemistry: B3LYP/Def2TZVPP

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	0.151
2	C	-0.157
3	C	-0.081
4	C	-0.105
5	C	-0.171
6	C	-0.037
7	O	-0.310
8	H	0.128
9	H	0.135
10	H	0.128
11	H	0.127
12	H	0.096
13	H	0.096

	x	y	z	Total
	-0.330	-3.680	0.000	3.695
CHELPG
AIM
ESP

	x	y	z
x	11.661	-0.023	0.000
y	-0.023	13.304	0.000
z	0.000	0.000	6.357

<r²>	186.379
(<r²>)^1/2	13.652

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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