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	hartrees
Energy at 0K	-307.442839
Energy at 298.15K	-307.449438
HF Energy	-307.442839
Nuclear repulsion energy	268.340180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3075	0.73
2	A₁	3172	3039	10.15
3	A₁	2998	2872	13.30
4	A₁	1763	1689	267.15
5	A₁	1713	1641	4.61
6	A₁	1463	1402	14.98
7	A₁	1430	1370	1.60
8	A₁	1203	1153	6.03
9	A₁	967	926	6.12
10	A₁	888	850	7.91
11	A₁	776	743	1.42
12	A₁	506	485	2.93
13	A₂	1212	1161	0.00
14	A₂	1012	969	0.00
15	A₂	752	720	0.00
16	A₂	362	347	0.00
17	B₁	3009	2883	10.17
18	B₁	1031	988	0.09
19	B₁	961	921	17.81
20	B₁	859	823	37.15
21	B₁	581	556	17.14
22	B₁	318	305	3.51
23	B₁	134	128	0.91
24	B₂	3208	3074	20.97
25	B₂	3171	3038	18.62
26	B₂	1677	1607	2.82
27	B₂	1429	1369	30.93
28	B₂	1393	1335	1.57
29	B₂	1284	1230	29.91
30	B₂	1149	1101	10.92
31	B₂	999	957	5.77
32	B₂	578	554	0.98
33	B₂	454	435	14.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.824
C3	0.000	1.257	0.331
C4	0.000	-1.257	0.331
C5	0.000	1.259	-1.011
C6	0.000	-1.259	-1.011
O7	0.000	0.000	2.341
H8	0.000	2.177	0.909
H9	0.000	-2.177	0.909
H10	0.000	2.199	-1.560
H11	0.000	-2.199	-1.560
H12	0.868	0.000	-2.505
H13	-0.868	0.000	-2.505

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9376	1.4805	1.4805	2.4691	2.4691	1.2279	2.1866	2.1866	3.4614	3.4614	3.7209	3.7209
C2	2.9376		2.4949	2.4949	1.4985	1.4985	4.1655	3.4941	3.4941	2.2146	2.2146	1.1032	1.1032
C3	1.4805	2.4949		2.5138	1.3419	2.8510	2.3708	1.0865	3.4822	2.1125	3.9392	3.2211	3.2211
C4	1.4805	2.4949	2.5138		2.8510	1.3419	2.3708	3.4822	1.0865	3.9392	2.1125	3.2211	3.2211
C5	2.4691	1.4985	1.3419	2.8510		2.5171	3.5806	2.1281	3.9355	1.0888	3.5007	2.1377	2.1377
C6	2.4691	1.4985	2.8510	1.3419	2.5171		3.5806	3.9355	2.1281	3.5007	1.0888	2.1377	2.1377
O7	1.2279	4.1655	2.3708	2.3708	3.5806	3.5806		2.6060	2.6060	4.4781	4.4781	4.9232	4.9232
H8	2.1866	3.4941	1.0865	3.4822	2.1281	3.9355	2.6060		4.3541	2.4688	5.0242	4.1408	4.1408
H9	2.1866	3.4941	3.4822	1.0865	3.9355	2.1281	2.6060	4.3541		5.0242	2.4688	4.1408	4.1408
H10	3.4614	2.2146	2.1125	3.9392	1.0888	3.5007	4.4781	2.4688	5.0242		4.3976	2.5459	2.5459
H11	3.4614	2.2146	3.9392	2.1125	3.5007	1.0888	4.4781	5.0242	2.4688	4.3976		2.5459	2.5459
H12	3.7209	1.1032	3.2211	3.2211	2.1377	2.1377	4.9232	4.1408	4.1408	2.5459	2.5459		1.7367
H13	3.7209	1.1032	3.2211	3.2211	2.1377	2.1377	4.9232	4.1408	4.1408	2.5459	2.5459	1.7367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.973	C1	C3	H8	115.971
C1	C4	C6	121.973	C1	C4	H9	115.971
C2	C5	C3	122.801	C2	C5	H10	116.845
C2	C6	C4	122.801	C2	C6	H11	116.845
C3	C1	C4	116.198	C3	C1	O7	121.901
C3	C5	H10	120.354	C4	C1	O7	121.901
C4	C6	H11	120.354	C5	C2	C6	114.254
C5	C2	H12	109.561	C5	C2	H13	109.561
C5	C3	H8	122.056	C6	C2	H12	109.561
C6	C2	H13	109.561	C6	C4	H9	122.056
H12	C2	H13	103.827

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

using model chemistry: B3LYPultrafine/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	0.421
2	C	-0.357
3	C	-0.151
4	C	-0.151
5	C	-0.107
6	C	-0.107
7	O	-0.497
8	H	0.147
9	H	0.147
10	H	0.146
11	H	0.146
12	H	0.180
13	H	0.180

<r²>	187.933
(<r²>)^1/2	13.709

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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