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	hartrees
Energy at 0K	-305.640590
Energy at 298.15K	-305.647429
Nuclear repulsion energy	271.260803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3045	4.79
2	A'	3340	3034	20.30
3	A'	3315	3012	15.03
4	A'	3307	3005	0.44
5	A'	3168	2878	5.86
6	A'	1947	1769	453.67
7	A'	1844	1675	9.21
8	A'	1772	1610	24.49
9	A'	1557	1415	5.27
10	A'	1543	1402	23.24
11	A'	1513	1374	5.86
12	A'	1470	1336	14.09
13	A'	1350	1226	23.02
14	A'	1284	1167	7.11
15	A'	1248	1134	14.01
16	A'	1050	954	13.31
17	A'	1014	922	1.88
18	A'	993	903	3.76
19	A'	788	716	7.55
20	A'	616	560	0.93
21	A'	523	475	13.29
22	A'	494	449	13.04
23	A"	3194	2902	4.13
24	A"	1309	1189	6.59
25	A"	1137	1033	0.55
26	A"	1121	1019	0.83
27	A"	1045	949	1.10
28	A"	887	805	7.12
29	A"	805	732	79.63
30	A"	590	536	5.93
31	A"	477	433	0.01
32	A"	297	270	0.33
33	A"	58	53	6.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.076	0.000
C2	1.277	0.339	0.000
C3	1.295	-0.988	0.000
C4	0.073	-1.799	0.000
C5	-1.115	-1.225	0.000
C6	-1.283	0.263	0.000
O7	-0.041	2.266	0.000
H8	2.173	0.927	0.000
H9	2.237	-1.506	0.000
H10	0.172	-2.867	0.000
H11	-2.009	-1.822	0.000
H12	-1.861	0.575	0.865
H13	-1.861	0.575	-0.865

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4743	2.4368	2.8763	2.5577	1.5195	1.1901	2.1784	3.4163	3.9475	3.5265	2.1122	2.1122
C2	1.4743		1.3268	2.4535	2.8581	2.5610	2.3342	1.0724	2.0796	3.3913	3.9326	3.2631	3.2631
C3	2.4368	1.3268		1.4671	2.4223	2.8657	3.5171	2.1066	1.0748	2.1898	3.4082	3.6265	3.6265
C4	2.8763	2.4535	1.4671		1.3195	2.4677	4.0663	3.4414	2.1839	1.0730	2.0824	3.1819	3.1819
C5	2.5577	2.8581	2.4223	1.3195		1.4975	3.6527	3.9305	3.3641	2.0864	1.0746	2.1321	2.1321
C6	1.5195	2.5610	2.8657	2.4677	1.4975		2.3570	3.5198	3.9394	3.4517	2.2072	1.0858	1.0858
O7	1.1901	2.3342	3.5171	4.0663	3.6527	2.3570		2.5874	4.4059	5.1375	4.5367	2.6301	2.6301
H8	2.1784	1.0724	2.1066	3.4414	3.9305	3.5198	2.5874		2.4336	4.2900	5.0050	4.1408	4.1408
H9	3.4163	2.0796	1.0748	2.1839	3.3641	3.9394	4.4059	2.4336		2.4737	4.2581	4.6766	4.6766
H10	3.9475	3.3913	2.1898	1.0730	2.0864	3.4517	5.1375	4.2900	2.4737		2.4189	4.0904	4.0904
H11	3.5265	3.9326	3.4082	2.0824	1.0746	2.2072	4.5367	5.0050	4.2581	2.4189		2.5524	2.5524
H12	2.1122	3.2631	3.6265	3.1819	2.1321	1.0858	2.6301	4.1408	4.6766	4.0904	2.5524		1.7291
H13	2.1122	3.2631	3.6265	3.1819	2.1321	1.0858	2.6301	4.1408	4.6766	4.0904	2.5524	1.7291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.816	C1	C2	H8	116.720
C1	C6	C5	115.941	C1	C6	H12	107.166
C1	C6	H13	107.166	C2	C1	C6	117.610
C2	C1	O7	121.981	C2	C3	C4	122.768
C2	C3	H9	119.611	C3	C2	H8	122.464
C3	C4	C5	120.662	C3	C4	H10	118.282
C4	C3	H9	117.621	C4	C5	C6	122.203
C4	C5	H11	120.529	C5	C4	H10	121.057
C5	C6	H12	110.226	C5	C6	H13	110.226
C6	C1	O7	120.408	C6	C5	H11	117.268
H12	C6	H13	105.554

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.196
2	C	-0.147
3	C	0.256
4	C	-0.055
5	C	-0.145
6	C	0.009
7	O	-0.894
8	H	0.137
9	H	0.120
10	H	0.126
11	H	0.117
12	H	0.140
13	H	0.140

	x	y	z	Total
	-0.299	-3.871	0.000	3.883
CHELPG
AIM
ESP

	x	y	z
x	11.025	-0.116	0.000
y	-0.116	12.647	0.000
z	0.000	0.000	6.753

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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