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	hartrees
Energy at 0K	-52.105007
Energy at 298.15K	-52.111901
HF Energy	-52.105007
Nuclear repulsion energy	138.015868

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	3048	0.40
2	A₁	3335	3013	16.77
3	A₁	3181	2874	28.87
4	A₁	1935	1748	535.38
5	A₁	1829	1652	2.01
6	A₁	1589	1436	6.60
7	A₁	1522	1375	2.27
8	A₁	1276	1153	10.60
9	A₁	1029	930	3.77
10	A₁	924	835	4.07
11	A₁	807	729	2.65
12	A₁	527	477	3.69
13	A₂	1320	1192	0.00
14	A₂	1101	994	0.00
15	A₂	811	733	0.00
16	A₂	387	350	0.00
17	B₁	3204	2894	24.35
18	B₁	1120	1012	6.08
19	B₁	1040	939	34.56
20	B₁	915	826	64.66
21	B₁	627	567	19.86
22	B₁	318	287	2.61
23	B₁	130	117	1.75
24	B₂	3372	3046	27.37
25	B₂	3335	3013	20.79
26	B₂	1793	1620	0.38
27	B₂	1541	1392	23.63
28	B₂	1505	1360	14.98
29	B₂	1368	1236	41.91
30	B₂	1222	1104	11.00
31	B₂	1047	946	6.37
32	B₂	608	549	0.19
33	B₂	483	436	18.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.826
C3	0.000	1.269	0.330
C4	0.000	-1.269	0.330
C5	0.000	1.263	-1.001
C6	0.000	-1.263	-1.001
O7	0.000	0.000	2.321
H8	0.000	2.181	0.900
H9	0.000	-2.181	0.900
H10	0.000	2.195	-1.543
H11	0.000	-2.195	-1.543
H12	0.867	0.000	-2.486
H13	-0.867	0.000	-2.486

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9423	1.4928	1.4928	2.4654	2.4654	1.2047	2.1921	2.1921	3.4489	3.4489	3.7056	3.7056
C2	2.9423		2.5009	2.5009	1.5081	1.5081	4.1470	3.4915	3.4915	2.2135	2.2135	1.0902	1.0902
C3	1.4928	2.5009		2.5371	1.3306	2.8595	2.3614	1.0767	3.4969	2.0897	3.9379	3.2077	3.2077
C4	1.4928	2.5009	2.5371		2.8595	1.3306	2.3614	3.4969	1.0767	3.9379	2.0897	3.2077	3.2077
C5	2.4654	1.5081	1.3306	2.8595		2.5251	3.5541	2.1118	3.9340	1.0791	3.5003	2.1335	2.1335
C6	2.4654	1.5081	2.8595	1.3306	2.5251		3.5541	3.9340	2.1118	3.5003	1.0791	2.1335	2.1335
O7	1.2047	4.1470	2.3614	2.3614	3.5541	3.5541		2.6034	2.6034	4.4446	4.4446	4.8849	4.8849
H8	2.1921	3.4915	1.0767	3.4969	2.1118	3.9340	2.6034		4.3629	2.4437	5.0129	4.1206	4.1206
H9	2.1921	3.4915	3.4969	1.0767	3.9340	2.1118	2.6034	4.3629		5.0129	2.4437	4.1206	4.1206
H10	3.4489	2.2135	2.0897	3.9379	1.0791	3.5003	4.4446	2.4437	5.0129		4.3909	2.5419	2.5419
H11	3.4489	2.2135	3.9379	2.0897	3.5003	1.0791	4.4446	5.0129	2.4437	4.3909		2.5419	2.5419
H12	3.7056	1.0902	3.2077	3.2077	2.1335	2.1335	4.8849	4.1206	4.1206	2.5419	2.5419		1.7349
H13	3.7056	1.0902	3.2077	3.2077	2.1335	2.1335	4.8849	4.1206	4.1206	2.5419	2.5419	1.7349

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.556	C1	C3	H8	116.168
C1	C4	C6	121.556	C1	C4	H9	116.168
C2	C5	C3	123.413	C2	C5	H10	116.676
C2	C6	C4	123.413	C2	C6	H11	116.676
C3	C1	C4	116.370	C3	C1	O7	121.815
C3	C5	H10	119.911	C4	C1	O7	121.815
C4	C6	H11	119.911	C5	C2	C6	113.691
C5	C2	H12	109.344	C5	C2	H13	109.344
C5	C3	H8	122.276	C6	C2	H12	109.344
C6	C2	H13	109.344	C6	C4	H9	122.276
H12	C2	H13	105.446

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

using model chemistry: HF/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	0.404
2	C	-0.358
3	C	-0.336
4	C	-0.336
5	C	-0.153
6	C	-0.153
7	O	-0.392
8	H	0.247
9	H	0.247
10	H	0.230
11	H	0.230
12	H	0.185
13	H	0.185

<r²>	150.698
(<r²>)^1/2	12.276

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

using model chemistry: HF/CEP-121G*

States and conformations

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