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	hartrees
Energy at 0K	-307.349989
Energy at 298.15K
HF Energy	-307.349989
Nuclear repulsion energy	268.631289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3095	7.39
2	A'	3129	3088	26.17
3	A'	3101	3061	15.20
4	A'	3095	3054	5.40
5	A'	2960	2922	1.98
6	A'	1669	1647	277.84
7	A'	1641	1619	31.66
8	A'	1556	1536	32.55
9	A'	1416	1398	4.84
10	A'	1374	1356	4.64
11	A'	1363	1346	29.41
12	A'	1297	1280	7.05
13	A'	1219	1203	17.28
14	A'	1168	1152	4.73
15	A'	1135	1121	15.83
16	A'	983	970	12.72
17	A'	936	924	6.52
18	A'	917	905	1.83
19	A'	730	720	8.80
20	A'	567	559	1.13
21	A'	485	479	12.01
22	A'	447	441	7.06
23	A"	2981	2942	1.31
24	A"	1162	1147	3.90
25	A"	991	978	0.27
26	A"	967	954	1.05
27	A"	911	899	1.33
28	A"	789	779	4.54
29	A"	697	688	53.98
30	A"	517	510	7.73
31	A"	423	417	0.10
32	A"	254	251	0.02
33	A"	44i	43i	6.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.085	0.000
C2	1.268	0.352	0.000
C3	1.300	-1.004	0.000
C4	0.097	-1.816	0.000
C5	-1.119	-1.241	0.000
C6	-1.282	0.245	0.000
O7	-0.055	2.309	0.000
H8	2.176	0.948	0.000
H9	2.260	-1.518	0.000
H10	0.201	-2.897	0.000
H11	-2.021	-1.849	0.000
H12	-1.881	0.560	0.867
H13	-1.881	0.560	-0.867

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4648	2.4603	2.9025	2.5806	1.5324	1.2256	2.1806	3.4466	3.9872	3.5627	2.1367	2.1367
C2	1.4648		1.3567	2.4644	2.8702	2.5524	2.3626	1.0860	2.1165	3.4207	3.9581	3.2733	3.2733
C3	2.4603	1.3567		1.4511	2.4307	2.8679	3.5797	2.1400	1.0885	2.1894	3.4267	3.6491	3.6491
C4	2.9025	2.4644	1.4511		1.3459	2.4798	4.1280	3.4589	2.1826	1.0862	2.1185	3.2109	3.2109
C5	2.5806	2.8702	2.4307	1.3459		1.4942	3.7055	3.9562	3.3901	2.1183	1.0879	2.1383	2.1383
C6	1.5324	2.5524	2.8679	2.4798	1.4942		2.4010	3.5289	3.9557	3.4743	2.2208	1.0999	1.0999
O7	1.2256	2.3626	3.5797	4.1280	3.7055	2.4010		2.6140	4.4727	5.2128	4.5995	2.6730	2.6730
H8	2.1806	1.0860	2.1400	3.4589	3.9562	3.5289	2.6140		2.4675	4.3235	5.0441	4.1672	4.1672
H9	3.4466	2.1165	1.0885	2.1826	3.3901	3.9557	4.4727	2.4675		2.4784	4.2932	4.7130	4.7130
H10	3.9872	3.4207	2.1894	1.0862	2.1183	3.4743	5.2128	4.3235	2.4784		2.4563	4.1275	4.1275
H11	3.5627	3.9581	3.4267	2.1185	1.0879	2.2208	4.5995	5.0441	4.2932	2.4563		2.5640	2.5640
H12	2.1367	3.2733	3.6491	3.2109	2.1383	1.0999	2.6730	4.1672	4.7130	4.1275	2.5640		1.7337
H13	2.1367	3.2733	3.6491	3.2109	2.1383	1.0999	2.6730	4.1672	4.7130	4.1275	2.5640	1.7337

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.264	C1	C2	H8	116.637
C1	C6	C5	116.858	C1	C6	H12	107.333
C1	C6	H13	107.333	C2	C1	C6	116.957
C2	C1	O7	122.365	C2	C3	C4	122.623
C2	C3	H9	119.561	C3	C2	H8	122.099
C3	C4	C5	120.677	C3	C4	H10	118.580
C4	C3	H9	117.816	C4	C5	C6	121.621
C4	C5	H11	120.590	C5	C4	H10	120.743
C5	C6	H12	110.148	C5	C6	H13	110.148
C6	C1	O7	120.678	C6	C5	H11	117.789
H12	C6	H13	104.230

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

using model chemistry: B97D3/6-311+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	-0.109
2	C	0.015
3	C	0.121
4	C	-0.035
5	C	-0.374
6	C	0.428
7	O	-0.731
8	H	0.110
9	H	0.102
10	H	0.104
11	H	0.106
12	H	0.131
13	H	0.131

	x	y	z	Total
	-0.327	-3.741	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	12.506	0.049	0.000
y	0.049	14.322	0.000
z	0.000	0.000	7.094

<r²>	187.481
(<r²>)^1/2	13.692

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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