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	hartrees
Energy at 0K	-53.465643
Energy at 298.15K	-53.472155
HF Energy	-53.465643
Nuclear repulsion energy	136.791310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3080	0.82
2	A₁	3139	3043	15.43
3	A₁	2982	2891	19.30
4	A₁	1708	1656	288.83
5	A₁	1664	1613	28.51
6	A₁	1447	1403	17.00
7	A₁	1401	1358	1.33
8	A₁	1180	1144	8.19
9	A₁	950	921	6.06
10	A₁	867	840	7.74
11	A₁	757	733	2.19
12	A₁	495	480	3.32
13	A₂	1200	1163	0.00
14	A₂	996	966	0.00
15	A₂	743	721	0.00
16	A₂	354	344	0.00
17	B₁	2994	2902	14.52
18	B₁	1016	985	0.65
19	B₁	944	916	28.66
20	B₁	843	817	40.67
21	B₁	571	554	23.78
22	B₁	305	296	3.22
23	B₁	128	124	0.79
24	B₂	3175	3078	29.77
25	B₂	3138	3042	22.88
26	B₂	1631	1581	1.92
27	B₂	1406	1363	30.18
28	B₂	1372	1330	4.34
29	B₂	1257	1219	29.25
30	B₂	1130	1095	11.04
31	B₂	979	949	6.35
32	B₂	565	548	1.31
33	B₂	444	430	13.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.120
C2	0.000	0.000	-1.836
C3	0.000	1.268	0.333
C4	0.000	-1.268	0.333
C5	0.000	1.268	-1.017
C6	0.000	-1.268	-1.017
O7	0.000	0.000	2.356
H8	0.000	2.191	0.911
H9	0.000	-2.191	0.911
H10	0.000	2.211	-1.565
H11	0.000	-2.211	-1.565
H12	0.871	0.000	-2.515
H13	-0.871	0.000	-2.515

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9558	1.4920	1.4920	2.4843	2.4843	1.2361	2.2011	2.2011	3.4784	3.4784	3.7375	3.7375
C2	2.9558		2.5127	2.5127	1.5092	1.5092	4.1919	3.5139	3.5139	2.2277	2.2277	1.1043	1.1043
C3	1.4920	2.5127		2.5357	1.3502	2.8725	2.3871	1.0892	3.5070	2.1200	3.9634	3.2370	3.2370
C4	1.4920	2.5127	2.5357		2.8725	1.3502	2.3871	3.5070	1.0892	3.9634	2.1200	3.2370	3.2370
C5	2.4843	1.5092	1.3502	2.8725		2.5351	3.6031	2.1378	3.9598	1.0914	3.5217	2.1469	2.1469
C6	2.4843	1.5092	2.8725	1.3502	2.5351		3.6031	3.9598	2.1378	3.5217	1.0914	2.1469	2.1469
O7	1.2361	4.1919	2.3871	2.3871	3.6031	3.6031		2.6247	2.6247	4.5017	4.5017	4.9480	4.9480
H8	2.2011	3.5139	1.0892	3.5070	2.1378	3.9598	2.6247		4.3824	2.4764	5.0511	4.1589	4.1589
H9	2.2011	3.5139	3.5070	1.0892	3.9598	2.1378	2.6247	4.3824		5.0511	2.4764	4.1589	4.1589
H10	3.4784	2.2277	2.1200	3.9634	1.0914	3.5217	4.5017	2.4764	5.0511		4.4223	2.5592	2.5592
H11	3.4784	2.2277	3.9634	2.1200	3.5217	1.0914	4.5017	5.0511	2.4764	4.4223		2.5592	2.5592
H12	3.7375	1.1043	3.2370	3.2370	2.1469	2.1469	4.9480	4.1589	4.1589	2.5592	2.5592		1.7420
H13	3.7375	1.1043	3.2370	3.2370	2.1469	2.1469	4.9480	4.1589	4.1589	2.5592	2.5592	1.7420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.799	C1	C3	H8	116.154
C1	C4	C6	121.799	C1	C4	H9	116.154
C2	C5	C3	122.886	C2	C5	H10	116.963
C2	C6	C4	122.886	C2	C6	H11	116.963
C3	C1	C4	116.375	C3	C1	O7	121.812
C3	C5	H10	120.151	C4	C1	O7	121.812
C4	C6	H11	120.151	C5	C2	C6	114.254
C5	C2	H12	109.490	C5	C2	H13	109.490
C5	C3	H8	122.046	C6	C2	H12	109.490
C6	C2	H13	109.490	C6	C4	H9	122.046
H12	C2	H13	104.139

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

using model chemistry: B3LYP/CEP-121G*

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	0.244
2	C	-0.395
3	C	-0.260
4	C	-0.260
5	C	-0.116
6	C	-0.116
7	O	-0.270
8	H	0.203
9	H	0.203
10	H	0.198
11	H	0.198
12	H	0.185
13	H	0.185

<r²>	152.598
(<r²>)^1/2	12.353

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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