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	hartrees
Energy at 0K	-307.325855
Energy at 298.15K	-307.332314
HF Energy	-307.325855
Nuclear repulsion energy	267.987420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3133	3088	1.05
2	A₁	3095	3050	15.82
3	A₁	2931	2889	15.66
4	A₁	1680	1656	233.87
5	A₁	1647	1624	30.71
6	A₁	1394	1374	19.32
7	A₁	1383	1363	4.15
8	A₁	1168	1151	7.63
9	A₁	942	928	6.99
10	A₁	869	856	9.39
11	A₁	756	745	1.56
12	A₁	498	491	3.09
13	A₂	1175	1158	0.00
14	A₂	982	968	0.00
15	A₂	726	716	0.00
16	A₂	346	341	0.00
17	B₁	2939	2897	10.35
18	B₁	993	979	0.11
19	B₁	920	907	25.40
20	B₁	836	824	31.36
21	B₁	558	550	25.14
22	B₁	297	293	2.94
23	B₁	115	114	0.58
24	B₂	3130	3086	30.08
25	B₂	3094	3049	20.52
26	B₂	1612	1589	2.80
27	B₂	1382	1362	30.08
28	B₂	1344	1325	0.33
29	B₂	1237	1220	25.64
30	B₂	1117	1101	11.99
31	B₂	976	962	8.10
32	B₂	566	558	1.81
33	B₂	445	439	12.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.824
C3	0.000	1.256	0.331
C4	0.000	-1.256	0.331
C5	0.000	1.259	-1.015
C6	0.000	-1.259	-1.015
O7	0.000	0.000	2.348
H8	0.000	2.179	0.908
H9	0.000	-2.179	0.908
H10	0.000	2.200	-1.566
H11	0.000	-2.200	-1.566
H12	0.869	0.000	-2.508
H13	-0.869	0.000	-2.508

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9414	1.4820	1.4820	2.4765	2.4765	1.2304	2.1891	2.1891	3.4701	3.4701	3.7275	3.7275
C2	2.9414		2.4942	2.4942	1.4962	1.4962	4.1718	3.4947	3.4947	2.2156	2.2156	1.1052	1.1052
C3	1.4820	2.4942		2.5121	1.3461	2.8525	2.3761	1.0887	3.4833	2.1187	3.9427	3.2231	3.2231
C4	1.4820	2.4942	2.5121		2.8525	1.3461	2.3761	3.4833	1.0887	3.9427	2.1187	3.2231	3.2231
C5	2.4765	1.4962	1.3461	2.8525		2.5177	3.5910	2.1322	3.9394	1.0907	3.5029	2.1368	2.1368
C6	2.4765	1.4962	2.8525	1.3461	2.5177		3.5910	3.9394	2.1322	3.5029	1.0907	2.1368	2.1368
O7	1.2304	4.1718	2.3761	2.3761	3.5910	3.5910		2.6117	2.6117	4.4898	4.4898	4.9324	4.9324
H8	2.1891	3.4947	1.0887	3.4833	2.1322	3.9394	2.6117		4.3581	2.4740	5.0300	4.1436	4.1436
H9	2.1891	3.4947	3.4833	1.0887	3.9394	2.1322	2.6117	4.3581		5.0300	2.4740	4.1436	4.1436
H10	3.4701	2.2156	2.1187	3.9427	1.0907	3.5029	4.4898	2.4740	5.0300		4.4010	2.5463	2.5463
H11	3.4701	2.2156	3.9427	2.1187	3.5029	1.0907	4.4898	5.0300	2.4740	4.4010		2.5463	2.5463
H12	3.7275	1.1052	3.2231	3.2231	2.1368	2.1368	4.9324	4.1436	4.1436	2.5463	2.5463		1.7370
H13	3.7275	1.1052	3.2231	3.2231	2.1368	2.1368	4.9324	4.1436	4.1436	2.5463	2.5463	1.7370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.360	C1	C3	H8	115.567
C1	C4	C6	122.360	C1	C4	H9	115.567
C2	C5	C3	122.883	C2	C5	H10	116.542
C2	C6	C4	122.883	C2	C6	H11	116.542
C3	C1	C4	115.343	C3	C1	O7	122.328
C3	C5	H10	120.575	C4	C1	O7	122.328
C4	C6	H11	120.575	C5	C2	C6	114.170
C5	C2	H12	109.448	C5	C2	H13	109.448
C5	C3	H8	122.072	C6	C2	H12	109.448
C6	C2	H13	109.448	C6	C4	H9	122.072
H12	C2	H13	104.428

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

using model chemistry: B97D3/6-311G**

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	0.192
2	C	-0.144
3	C	-0.098
4	C	-0.098
5	C	-0.122
6	C	-0.122
7	O	-0.319
8	H	0.103
9	H	0.103
10	H	0.107
11	H	0.107
12	H	0.145
13	H	0.145

<r²>	188.674
(<r²>)^1/2	13.736

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

using model chemistry: B97D3/6-311G**

States and conformations

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