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	hartrees
Energy at 0K	-305.371069
Energy at 298.15K	-305.377623
HF Energy	-305.371069
Nuclear repulsion energy	266.213143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3113	0.39
2	A₁	3097	3069	5.86
3	A₁	2933	2906	4.55
4	A₁	1668	1653	74.27
5	A₁	1618	1603	65.43
6	A₁	1431	1418	25.46
7	A₁	1397	1384	1.41
8	A₁	1199	1188	6.04
9	A₁	950	941	5.58
10	A₁	862	854	9.68
11	A₁	749	742	0.82
12	A₁	505	500	2.44
13	A₂	1216	1205	0.00
14	A₂	1013	1003	0.00
15	A₂	742	736	0.00
16	A₂	359	355	0.00
17	B₁	2947	2920	3.53
18	B₁	1024	1015	4.16
19	B₁	928	920	28.10
20	B₁	868	860	29.71
21	B₁	575	570	45.04
22	B₁	321	318	2.31
23	B₁	134	132	0.07
24	B₂	3139	3110	17.58
25	B₂	3095	3067	13.73
26	B₂	1615	1600	5.73
27	B₂	1381	1368	15.40
28	B₂	1338	1326	5.10
29	B₂	1247	1235	24.12
30	B₂	1127	1117	19.30
31	B₂	975	966	13.96
32	B₂	571	566	2.57
33	B₂	427	423	10.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.126
C2	0.000	0.000	-1.844
C3	0.000	1.252	0.327
C4	0.000	-1.252	0.327
C5	0.000	1.263	-1.024
C6	0.000	-1.263	-1.024
O7	0.000	0.000	2.383
H8	0.000	2.180	0.904
H9	0.000	-2.180	0.904
H10	0.000	2.210	-1.576
H11	0.000	-2.210	-1.576
H12	0.882	0.000	-2.522
H13	-0.882	0.000	-2.522

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9697	1.4849	1.4849	2.4927	2.4927	1.2571	2.1910	2.1910	3.4899	3.4899	3.7532	3.7532
C2	2.9697		2.5056	2.5056	1.5059	1.5059	4.2268	3.5073	3.5073	2.2257	2.2257	1.1129	1.1129
C3	1.4849	2.5056		2.5031	1.3502	2.8538	2.4071	1.0930	3.4795	2.1299	3.9494	3.2344	3.2344
C4	1.4849	2.5056	2.5031		2.8538	1.3502	2.4071	3.4795	1.0930	3.9494	2.1299	3.2344	3.2344
C5	2.4927	1.5059	1.3502	2.8538		2.5254	3.6328	2.1343	3.9452	1.0961	3.5158	2.1492	2.1492
C6	2.4927	1.5059	2.8538	1.3502	2.5254		3.6328	3.9452	2.1343	3.5158	1.0961	2.1492	2.1492
O7	1.2571	4.2268	2.4071	2.4071	3.6328	3.6328		2.6342	2.6342	4.5334	4.5334	4.9838	4.9838
H8	2.1910	3.5073	1.0930	3.4795	2.1343	3.9452	2.6342		4.3595	2.4796	5.0412	4.1554	4.1554
H9	2.1910	3.5073	3.4795	1.0930	3.9452	2.1343	2.6342	4.3595		5.0412	2.4796	4.1554	4.1554
H10	3.4899	2.2257	2.1299	3.9494	1.0961	3.5158	4.5334	2.4796	5.0412		4.4190	2.5605	2.5605
H11	3.4899	2.2257	3.9494	2.1299	3.5158	1.0961	4.5334	5.0412	2.4796	4.4190		2.5605	2.5605
H12	3.7532	1.1129	3.2344	3.2344	2.1492	2.1492	4.9838	4.1554	4.1554	2.5605	2.5605		1.7645
H13	3.7532	1.1129	3.2344	3.2344	2.1492	2.1492	4.9838	4.1554	4.1554	2.5605	2.5605	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	123.031	C1	C3	H8	115.572
C1	C4	C6	123.031	C1	C4	H9	115.572
C2	C5	C3	122.542	C2	C5	H10	116.732
C2	C6	C4	122.542	C2	C6	H11	116.732
C3	C1	C4	114.886	C3	C1	O7	122.557
C3	C5	H10	120.726	C4	C1	O7	122.557
C4	C6	H11	120.726	C5	C2	C6	113.968
C5	C2	H12	109.397	C5	C2	H13	109.397
C5	C3	H8	121.398	C6	C2	H12	109.397
C6	C2	H13	109.397	C6	C4	H9	121.398
H12	C2	H13	104.888

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

using model chemistry: PBEPBEultrafine/3-21G

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	0.331
2	C	-0.527
3	C	-0.203
4	C	-0.203
5	C	-0.154
6	C	-0.154
7	O	-0.457
8	H	0.217
9	H	0.217
10	H	0.213
11	H	0.213
12	H	0.253
13	H	0.253

<r²>	190.742
(<r²>)^1/2	13.811

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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