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	hartrees
Energy at 0K	-307.421322
Energy at 298.15K	-307.428010
HF Energy	-307.421322
Nuclear repulsion energy	270.002550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3071	0.04
2	A₁	3172	3030	3.27
3	A₁	3030	2894	3.30
4	A₁	1803	1722	356.30
5	A₁	1732	1654	0.07
6	A₁	1435	1371	16.33
7	A₁	1422	1358	8.23
8	A₁	1195	1142	7.17
9	A₁	968	924	5.31
10	A₁	897	857	10.37
11	A₁	784	749	2.33
12	A₁	506	483	2.92
13	A₂	1220	1165	0.00
14	A₂	1045	998	0.00
15	A₂	773	738	0.00
16	A₂	366	349	0.00
17	B₁	3049	2912	2.27
18	B₁	1060	1012	0.03
19	B₁	960	917	36.96
20	B₁	873	834	31.69
21	B₁	585	559	22.36
22	B₁	319	305	2.69
23	B₁	122	117	1.02
24	B₂	3214	3070	6.60
25	B₂	3172	3029	9.94
26	B₂	1696	1620	1.93
27	B₂	1439	1374	37.04
28	B₂	1393	1331	1.75
29	B₂	1283	1225	27.48
30	B₂	1148	1097	6.67
31	B₂	1008	962	5.33
32	B₂	580	554	0.62
33	B₂	460	439	15.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.107
C2	0.000	0.000	-1.811
C3	0.000	1.255	0.328
C4	0.000	-1.255	0.328
C5	0.000	1.252	-1.002
C6	0.000	-1.252	-1.002
O7	0.000	0.000	2.321
H8	0.000	2.171	0.904
H9	0.000	-2.171	0.904
H10	0.000	2.188	-1.549
H11	0.000	-2.188	-1.549
H12	0.866	0.000	-2.484
H13	-0.866	0.000	-2.484

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9180	1.4775	1.4775	2.4535	2.4535	1.2132	2.1805	2.1805	3.4417	3.4417	3.6938	3.6938
C2	2.9180		2.4800	2.4800	1.4906	1.4906	4.1313	3.4762	3.4762	2.2040	2.2040	1.0963	1.0963
C3	1.4775	2.4800		2.5106	1.3306	2.8389	2.3549	1.0818	3.4744	2.0964	3.9221	3.1986	3.1986
C4	1.4775	2.4800	2.5106		2.8389	1.3306	2.3549	3.4744	1.0818	3.9221	2.0964	3.1986	3.1986
C5	2.4535	1.4906	1.3306	2.8389		2.5049	3.5511	2.1163	3.9186	1.0839	3.4840	2.1241	2.1241
C6	2.4535	1.4906	2.8389	1.3306	2.5049		3.5511	3.9186	2.1163	3.4840	1.0839	2.1241	2.1241
O7	1.2132	4.1313	2.3549	2.3549	3.5511	3.5511		2.5922	2.5922	4.4456	4.4456	4.8815	4.8815
H8	2.1805	3.4762	1.0818	3.4744	2.1163	3.9186	2.5922		4.3421	2.4533	5.0023	4.1158	4.1158
H9	2.1805	3.4762	3.4744	1.0818	3.9186	2.1163	2.5922	4.3421		5.0023	2.4533	4.1158	4.1158
H10	3.4417	2.2040	2.0964	3.9221	1.0839	3.4840	4.4456	2.4533	5.0023		4.3768	2.5321	2.5321
H11	3.4417	2.2040	3.9221	2.0964	3.4840	1.0839	4.4456	5.0023	2.4533	4.3768		2.5321	2.5321
H12	3.6938	1.0963	3.1986	3.1986	2.1241	2.1241	4.8815	4.1158	4.1158	2.5321	2.5321		1.7310
H13	3.6938	1.0963	3.1986	3.1986	2.1241	2.1241	4.8815	4.1158	4.1158	2.5321	2.5321	1.7310

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.705	C1	C3	H8	116.004
C1	C4	C6	121.705	C1	C4	H9	116.004
C2	C5	C3	122.961	C2	C5	H10	116.875
C2	C6	C4	122.961	C2	C6	H11	116.875
C3	C1	C4	116.344	C3	C1	O7	121.828
C3	C5	H10	120.164	C4	C1	O7	121.828
C4	C6	H11	120.164	C5	C2	C6	114.324
C5	C2	H12	109.441	C5	C2	H13	109.441
C5	C3	H8	122.292	C6	C2	H12	109.441
C6	C2	H13	109.441	C6	C4	H9	122.292
H12	C2	H13	104.272

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

using model chemistry: M06-2X/cc-pVTZ

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	0.272
2	C	-0.198
3	C	-0.171
4	C	-0.171
5	C	-0.099
6	C	-0.099
7	O	-0.344
8	H	0.136
9	H	0.136
10	H	0.133
11	H	0.133
12	H	0.137
13	H	0.137

<r²>	186.316
(<r²>)^1/2	13.650

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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