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	hartrees
Energy at 0K	-307.466795
Energy at 298.15K	-307.473387
HF Energy	-307.466795
Nuclear repulsion energy	268.235754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3084	0.23
2	A₁	3167	3049	8.84
3	A₁	2997	2885	9.57
4	A₁	1735	1670	333.25
5	A₁	1693	1630	26.67
6	A₁	1433	1380	21.06
7	A₁	1417	1364	3.52
8	A₁	1195	1151	8.16
9	A₁	963	927	6.45
10	A₁	884	851	10.48
11	A₁	775	746	2.11
12	A₁	506	487	3.35
13	A₂	1199	1154	0.00
14	A₂	1010	972	0.00
15	A₂	749	721	0.00
16	A₂	362	348	0.00
17	B₁	3009	2897	4.76
18	B₁	1024	986	0.52
19	B₁	946	911	29.79
20	B₁	849	817	36.93
21	B₁	575	554	24.64
22	B₁	312	300	3.30
23	B₁	127	122	0.96
24	B₂	3202	3083	16.07
25	B₂	3167	3049	15.08
26	B₂	1660	1598	2.19
27	B₂	1422	1369	31.70
28	B₂	1379	1328	1.19
29	B₂	1279	1231	29.90
30	B₂	1144	1101	9.68
31	B₂	994	957	6.40
32	B₂	578	557	1.52
33	B₂	454	437	14.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.824
C3	0.000	1.258	0.332
C4	0.000	-1.258	0.332
C5	0.000	1.258	-1.012
C6	0.000	-1.258	-1.012
O7	0.000	0.000	2.343
H8	0.000	2.179	0.909
H9	0.000	-2.179	0.909
H10	0.000	2.199	-1.559
H11	0.000	-2.199	-1.559
H12	0.868	0.000	-2.503
H13	-0.868	0.000	-2.503

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9359	1.4797	1.4797	2.4684	2.4684	1.2311	2.1880	2.1880	3.4595	3.4595	3.7178	3.7178
C2	2.9359		2.4966	2.4966	1.4977	1.4977	4.1670	3.4950	3.4950	2.2153	2.2153	1.1023	1.1023
C3	1.4797	2.4966		2.5156	1.3443	2.8527	2.3715	1.0863	3.4844	2.1125	3.9406	3.2213	3.2213
C4	1.4797	2.4966	2.5156		2.8527	1.3443	2.3715	3.4844	1.0863	3.9406	2.1125	3.2213	3.2213
C5	2.4684	1.4977	1.3443	2.8527		2.5167	3.5830	2.1297	3.9372	1.0884	3.5007	2.1358	2.1358
C6	2.4684	1.4977	2.8527	1.3443	2.5167		3.5830	3.9372	2.1297	3.5007	1.0884	2.1358	2.1358
O7	1.2311	4.1670	2.3715	2.3715	3.5830	3.5830		2.6083	2.6083	4.4787	4.4787	4.9232	4.9232
H8	2.1880	3.4950	1.0863	3.4844	2.1297	3.9372	2.6083		4.3572	2.4675	5.0254	4.1402	4.1402
H9	2.1880	3.4950	3.4844	1.0863	3.9372	2.1297	2.6083	4.3572		5.0254	2.4675	4.1402	4.1402
H10	3.4595	2.2153	2.1125	3.9406	1.0884	3.5007	4.4787	2.4675	5.0254		4.3987	2.5462	2.5462
H11	3.4595	2.2153	3.9406	2.1125	3.5007	1.0884	4.4787	5.0254	2.4675	4.3987		2.5462	2.5462
H12	3.7178	1.1023	3.2213	3.2213	2.1358	2.1358	4.9232	4.1402	4.1402	2.5462	2.5462		1.7366
H13	3.7178	1.1023	3.2213	3.2213	2.1358	2.1358	4.9232	4.1402	4.1402	2.5462	2.5462	1.7366

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.807	C1	C3	H8	116.177
C1	C4	C6	121.807	C1	C4	H9	116.177
C2	C5	C3	122.819	C2	C5	H10	116.997
C2	C6	C4	122.819	C2	C6	H11	116.997
C3	C1	C4	116.435	C3	C1	O7	121.783
C3	C5	H10	120.184	C4	C1	O7	121.783
C4	C6	H11	120.184	C5	C2	C6	114.315
C5	C2	H12	109.517	C5	C2	H13	109.517
C5	C3	H8	122.017	C6	C2	H12	109.517
C6	C2	H13	109.517	C6	C4	H9	122.017
H12	C2	H13	103.948

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: B3LYPultrafine/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	-0.114
2	C	-0.615
3	C	0.124
4	C	0.124
5	C	0.030
6	C	0.030
7	O	-0.496
8	H	0.141
9	H	0.141
10	H	0.140
11	H	0.140
12	H	0.177
13	H	0.177

<r²>	188.914
(<r²>)^1/2	13.745

All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)