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	hartrees
Energy at 0K	-305.320662
Energy at 298.15K	-305.327382
HF Energy	-305.098782
Nuclear repulsion energy	267.222387

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3233	0.22
2	A₁	3193	3193	5.24
3	A₁	3039	3039	5.22
4	A₁	1715	1715	64.59
5	A₁	1648	1648	66.06
6	A₁	1518	1518	16.02
7	A₁	1453	1453	1.00
8	A₁	1249	1249	6.36
9	A₁	982	982	4.49
10	A₁	869	869	6.63
11	A₁	757	757	1.75
12	A₁	519	519	2.05
13	A₂	1274	1274	0.00
14	A₂	1055	1055	0.00
15	A₂	777	777	0.00
16	A₂	377	377	0.00
17	B₁	3056	3056	5.79
18	B₁	1063	1063	1.45
19	B₁	989	989	25.14
20	B₁	893	893	43.11
21	B₁	602	602	35.84
22	B₁	327	327	2.04
23	B₁	132	132	0.35
24	B₂	3230	3230	16.87
25	B₂	3191	3191	12.60
26	B₂	1665	1665	4.63
27	B₂	1438	1438	13.19
28	B₂	1391	1391	5.08
29	B₂	1294	1294	26.67
30	B₂	1170	1170	26.57
31	B₂	991	991	11.91
32	B₂	591	591	2.07
33	B₂	441	441	11.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.120
C2	0.000	0.000	-1.843
C3	0.000	1.252	0.326
C4	0.000	-1.252	0.326
C5	0.000	1.261	-1.016
C6	0.000	-1.261	-1.016
O7	0.000	0.000	2.370
H8	0.000	2.171	0.897
H9	0.000	-2.171	0.897
H10	0.000	2.200	-1.560
H11	0.000	-2.200	-1.560
H12	0.877	0.000	-2.508
H13	-0.877	0.000	-2.508

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9630	1.4823	1.4823	2.4801	2.4801	1.2504	2.1824	2.1824	3.4674	3.4674	3.7320	3.7320
C2	2.9630		2.5039	2.5039	1.5081	1.5081	4.2134	3.4962	3.4962	2.2178	2.2178	1.1003	1.1003
C3	1.4823	2.5039		2.5032	1.3414	2.8482	2.3973	1.0827	3.4701	2.1109	3.9330	3.2191	3.2191
C4	1.4823	2.5039	2.5032		2.8482	1.3414	2.3973	3.4701	1.0827	3.9330	2.1109	3.2191	3.2191
C5	2.4801	1.5081	1.3414	2.8482		2.5218	3.6132	2.1186	3.9292	1.0853	3.5032	2.1411	2.1411
C6	2.4801	1.5081	2.8482	1.3414	2.5218		3.6132	3.9292	2.1186	3.5032	1.0853	2.1411	2.1411
O7	1.2504	4.2134	2.3973	2.3973	3.6132	3.6132		2.6236	2.6236	4.5043	4.5043	4.9561	4.9561
H8	2.1824	3.4962	1.0827	3.4701	2.1186	3.9292	2.6236		4.3421	2.4579	5.0144	4.1323	4.1323
H9	2.1824	3.4962	3.4701	1.0827	3.9292	2.1186	2.6236	4.3421		5.0144	2.4579	4.1323	4.1323
H10	3.4674	2.2178	2.1109	3.9330	1.0853	3.5032	4.5043	2.4579	5.0144		4.3994	2.5505	2.5505
H11	3.4674	2.2178	3.9330	2.1109	3.5032	1.0853	4.5043	5.0144	2.4579	4.3994		2.5505	2.5505
H12	3.7320	1.1003	3.2191	3.2191	2.1411	2.1411	4.9561	4.1323	4.1323	2.5505	2.5505		1.7539
H13	3.7320	1.1003	3.2191	3.2191	2.1411	2.1411	4.9561	4.1323	4.1323	2.5505	2.5505	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.798	C1	C3	H8	115.727
C1	C4	C6	122.798	C1	C4	H9	115.727
C2	C5	C3	122.871	C2	C5	H10	116.611
C2	C6	C4	122.871	C2	C6	H11	116.611
C3	C1	C4	115.200	C3	C1	O7	122.400
C3	C5	H10	120.518	C4	C1	O7	122.400
C4	C6	H11	120.518	C5	C2	C6	113.461
C5	C2	H12	109.348	C5	C2	H13	109.348
C5	C3	H8	121.475	C6	C2	H12	109.348
C6	C2	H13	109.348	C6	C4	H9	121.475
H12	C2	H13	105.693

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

using model chemistry: B2PLYP/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	0.371
2	C	-0.497
3	C	-0.213
4	C	-0.213
5	C	-0.141
6	C	-0.141
7	O	-0.480
8	H	0.215
9	H	0.215
10	H	0.207
11	H	0.207
12	H	0.236
13	H	0.236

<r²>	189.890
(<r²>)^1/2	13.780

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

using model chemistry: B2PLYP/3-21G

States and conformations

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