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	hartrees
Energy at 0K	-307.244499
Energy at 298.15K	-307.250933
HF Energy	-307.244499
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3088	1.39
2	A₁	3109	3048	15.85
3	A₁	2936	2879	18.02
4	A₁	1699	1666	215.27
5	A₁	1663	1631	22.64
6	A₁	1426	1398	16.22
7	A₁	1400	1373	1.06
8	A₁	1181	1158	5.71
9	A₁	946	928	6.45
10	A₁	874	857	8.39
11	A₁	761	746	1.10
12	A₁	497	488	2.87
13	A₂	1184	1161	0.00
14	A₂	976	956	0.00
15	A₂	726	711	0.00
16	A₂	345	338	0.00
17	B₁	2949	2892	11.68
18	B₁	992	973	0.02
19	B₁	932	914	17.27
20	B₁	835	818	34.70
21	B₁	560	549	19.95
22	B₁	301	295	3.31
23	B₁	123	121	0.65
24	B₂	3147	3086	32.42
25	B₂	3108	3047	24.68
26	B₂	1628	1596	2.62
27	B₂	1396	1369	28.13
28	B₂	1361	1334	1.31
29	B₂	1254	1229	27.97
30	B₂	1126	1103	11.42
31	B₂	983	964	6.31
32	B₂	566	555	1.45
33	B₂	444	435	13.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.118
C2	0.000	0.000	-1.829
C3	0.000	1.258	0.332
C4	0.000	-1.258	0.332
C5	0.000	1.261	-1.017
C6	0.000	-1.261	-1.017
O7	0.000	0.000	2.354
H8	0.000	2.183	0.910
H9	0.000	-2.183	0.910
H10	0.000	2.204	-1.570
H11	0.000	-2.204	-1.570
H12	0.871	0.000	-2.514
H13	-0.871	0.000	-2.514

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9462	1.4827	1.4827	2.4792	2.4792	1.2365	2.1928	2.1928	3.4756	3.4756	3.7343	3.7343
C2	2.9462		2.5004	2.5004	1.4992	1.4992	4.1827	3.5026	3.5026	2.2190	2.2190	1.1079	1.1079
C3	1.4827	2.5004		2.5156	1.3496	2.8572	2.3810	1.0910	3.4890	2.1246	3.9499	3.2313	3.2313
C4	1.4827	2.5004	2.5156		2.8572	1.3496	2.3810	3.4890	1.0910	3.9499	2.1246	3.2313	3.2313
C5	2.4792	1.4992	1.3496	2.8572		2.5213	3.5992	2.1369	3.9465	1.0933	3.5083	2.1418	2.1418
C6	2.4792	1.4992	2.8572	1.3496	2.5213		3.5992	3.9465	2.1369	3.5083	1.0933	2.1418	2.1418
O7	1.2365	4.1827	2.3810	2.3810	3.5992	3.5992		2.6172	2.6172	4.5005	4.5005	4.9452	4.9452
H8	2.1928	3.5026	1.0910	3.4890	2.1369	3.9465	2.6172		4.3661	2.4805	5.0396	4.1533	4.1533
H9	2.1928	3.5026	3.4890	1.0910	3.9465	2.1369	2.6172	4.3661		5.0396	2.4805	4.1533	4.1533
H10	3.4756	2.2190	2.1246	3.9499	1.0933	3.5083	4.5005	2.4805	5.0396		4.4077	2.5507	2.5507
H11	3.4756	2.2190	3.9499	2.1246	3.5083	1.0933	4.5005	5.0396	2.4805	4.4077		2.5507	2.5507
H12	3.7343	1.1079	3.2313	3.2313	2.1418	2.1418	4.9452	4.1533	4.1533	2.5507	2.5507		1.7411
H13	3.7343	1.1079	3.2313	3.2313	2.1418	2.1418	4.9452	4.1533	4.1533	2.5507	2.5507	1.7411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.325	C1	C3	H8	115.608
C1	C4	C6	122.325	C1	C4	H9	115.608
C2	C5	C3	122.939	C2	C5	H10	116.448
C2	C6	C4	122.939	C2	C6	H11	116.448
C3	C1	C4	115.397	C3	C1	O7	122.301
C3	C5	H10	120.613	C4	C1	O7	122.301
C4	C6	H11	120.613	C5	C2	C6	114.076
C5	C2	H12	109.487	C5	C2	H13	109.487
C5	C3	H8	122.068	C6	C2	H12	109.487
C6	C2	H13	109.487	C6	C4	H9	122.068
H12	C2	H13	104.369

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

using model chemistry: B97D3/6-31G*

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	0.409
2	C	-0.366
3	C	-0.154
4	C	-0.154
5	C	-0.113
6	C	-0.113
7	O	-0.486
8	H	0.151
9	H	0.151
10	H	0.150
11	H	0.150
12	H	0.186
13	H	0.186

<r²>	188.935
(<r²>)^1/2	13.745

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

using model chemistry: B97D3/6-31G*

States and conformations

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