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	hartrees
Energy at 0K	-307.465313
Energy at 298.15K	-307.471758
Nuclear repulsion energy	268.323063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3095	5.13
2	A'	3202	3087	20.91
3	A'	3177	3063	14.49
4	A'	3172	3059	1.76
5	A'	3025	2917	1.66
6	A'	1734	1672	317.16
7	A'	1694	1633	24.77
8	A'	1612	1555	33.55
9	A'	1449	1397	6.51
10	A'	1409	1359	17.71
11	A'	1402	1352	17.36
12	A'	1340	1292	9.73
13	A'	1252	1207	19.31
14	A'	1194	1151	5.40
15	A'	1165	1123	14.87
16	A'	1002	966	12.84
17	A'	957	923	4.59
18	A'	946	912	3.55
19	A'	749	722	8.27
20	A'	579	559	1.05
21	A'	494	477	12.88
22	A'	455	439	8.54
23	A"	3049	2940	0.86
24	A"	1189	1147	4.58
25	A"	1019	983	0.27
26	A"	994	959	0.99
27	A"	942	909	1.46
28	A"	812	783	5.01
29	A"	721	696	66.81
30	A"	537	517	8.48
31	A"	445	429	0.05
32	A"	271	261	0.01
33	A"	61	59	7.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.082	0.000
C2	1.274	0.350	0.000
C3	1.303	-1.006	0.000
C4	0.093	-1.818	0.000
C5	-1.123	-1.239	0.000
C6	-1.285	0.251	0.000
O7	-0.051	2.309	0.000
H8	2.180	0.947	0.000
H9	2.261	-1.521	0.000
H10	0.193	-2.900	0.000
H11	-2.026	-1.845	0.000
H12	-1.881	0.569	0.868
H13	-1.881	0.569	-0.868

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4689	2.4608	2.9016	2.5781	1.5303	1.2280	2.1839	3.4475	3.9860	3.5597	2.1342	2.1342
C2	1.4689		1.3559	2.4689	2.8754	2.5608	2.3648	1.0857	2.1151	3.4241	3.9629	3.2791	3.2791
C3	2.4608	1.3559		1.4577	2.4372	2.8773	3.5804	2.1413	1.0878	2.1947	3.4330	3.6565	3.6565
C4	2.9016	2.4689	1.4577		1.3468	2.4863	4.1296	3.4651	2.1889	1.0859	2.1188	3.2168	3.2168
C5	2.5781	2.8754	2.4372	1.3468		1.4989	3.7060	3.9611	3.3960	2.1193	1.0876	2.1439	2.1439
C6	1.5303	2.5608	2.8773	2.4863	1.4989		2.3993	3.5344	3.9644	3.4806	2.2234	1.0999	1.0999
O7	1.2280	2.3648	3.5804	4.1296	3.7060	2.3993		2.6133	4.4732	5.2140	4.5995	2.6701	2.6701
H8	2.1839	1.0857	2.1413	3.4651	3.9611	3.5344	2.6133		2.4695	4.3297	5.0486	4.1697	4.1697
H9	3.4475	2.1151	1.0878	2.1889	3.3960	3.9644	4.4732	2.4695		2.4854	4.2995	4.7198	4.7198
H10	3.9860	3.4241	2.1947	1.0859	2.1193	3.4806	5.2140	4.3297	2.4854		2.4572	4.1337	4.1337
H11	3.5597	3.9629	3.4330	2.1188	1.0876	2.2234	4.5995	5.0486	4.2995	2.4572		2.5696	2.5696
H12	2.1342	3.2791	3.6565	3.2168	2.1439	1.0999	2.6701	4.1697	4.7198	4.1337	2.5696		1.7370
H13	2.1342	3.2791	3.6565	3.2168	2.1439	1.0999	2.6701	4.1697	4.7198	4.1337	2.5696	1.7370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.127	C1	C2	H8	116.697
C1	C6	C5	116.659	C1	C6	H12	107.336
C1	C6	H13	107.336	C2	C1	C6	117.241
C2	C1	O7	122.273	C2	C3	C4	122.637
C2	C3	H9	119.477	C3	C2	H8	122.176
C3	C4	C5	120.641	C3	C4	H10	118.544
C4	C3	H9	117.886	C4	C5	C6	121.695
C4	C5	H11	120.633	C5	C4	H10	120.815
C5	C6	H12	110.224	C5	C6	H13	110.224
C6	C1	O7	120.486	C6	C5	H11	117.672
H12	C6	H13	104.295

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

using model chemistry: B3LYP/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	0.021
2	C	0.100
3	C	-0.125
4	C	-0.150
5	C	0.016
6	C	-0.331
7	O	-0.467
8	H	0.142
9	H	0.139
10	H	0.130
11	H	0.138
12	H	0.194
13	H	0.194

	x	y	z	Total
	-0.369	-3.909	0.000	3.927
CHELPG
AIM
ESP

	x	y	z
x	11.765	-0.055	0.000
y	-0.055	13.736	0.000
z	0.000	0.000	6.486

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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