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	hartrees
Energy at 0K	-307.322258
Energy at 298.15K	-307.328838
HF Energy	-307.322258
Nuclear repulsion energy	268.874346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3078	0.05
2	A₁	3188	3036	4.09
3	A₁	3040	2894	4.87
4	A₁	1809	1723	393.33
5	A₁	1737	1654	0.15
6	A₁	1439	1370	18.61
7	A₁	1418	1350	5.98
8	A₁	1194	1137	7.15
9	A₁	962	916	5.39
10	A₁	897	855	10.77
11	A₁	785	748	2.21
12	A₁	503	479	2.97
13	A₂	1210	1152	0.00
14	A₂	1028	979	0.00
15	A₂	757	721	0.00
16	A₂	358	341	0.00
17	B₁	3064	2918	3.08
18	B₁	1039	990	0.68
19	B₁	950	904	35.74
20	B₁	848	807	39.04
21	B₁	574	546	23.61
22	B₁	301	286	3.17
23	B₁	116	110	0.92
24	B₂	3231	3077	8.40
25	B₂	3188	3036	12.90
26	B₂	1704	1622	1.52
27	B₂	1443	1374	38.66
28	B₂	1392	1325	3.27
29	B₂	1285	1223	26.77
30	B₂	1147	1092	6.43
31	B₂	1008	959	5.36
32	B₂	576	549	0.59
33	B₂	459	437	15.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.819
C3	0.000	1.260	0.331
C4	0.000	-1.260	0.331
C5	0.000	1.257	-1.007
C6	0.000	-1.257	-1.007
O7	0.000	0.000	2.331
H8	0.000	2.179	0.909
H9	0.000	-2.179	0.909
H10	0.000	2.197	-1.555
H11	0.000	-2.197	-1.555
H12	0.870	0.000	-2.492
H13	-0.870	0.000	-2.492

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9295	1.4814	1.4814	2.4625	2.4625	1.2206	2.1883	2.1883	3.4537	3.4537	3.7059	3.7059
C2	2.9295		2.4924	2.4924	1.4962	1.4962	4.1501	3.4917	3.4917	2.2127	2.2127	1.0998	1.0998
C3	1.4814	2.4924		2.5200	1.3386	2.8505	2.3635	1.0856	3.4872	2.1058	3.9378	3.2118	3.2118
C4	1.4814	2.4924	2.5200		2.8505	1.3386	2.3635	3.4872	1.0856	3.9378	2.1058	3.2118	3.2118
C5	2.4625	1.4962	1.3386	2.8505		2.5134	3.5670	2.1269	3.9341	1.0879	3.4967	2.1309	2.1309
C6	2.4625	1.4962	2.8505	1.3386	2.5134		3.5670	3.9341	2.1269	3.4967	1.0879	2.1309	2.1309
O7	1.2206	4.1501	2.3635	2.3635	3.5670	3.5670		2.6018	2.6018	4.4636	4.4636	4.9008	4.9008
H8	2.1883	3.4917	1.0856	3.4872	2.1269	3.9341	2.6018		4.3580	2.4639	5.0218	4.1320	4.1320
H9	2.1883	3.4917	3.4872	1.0856	3.9341	2.1269	2.6018	4.3580		5.0218	2.4639	4.1320	4.1320
H10	3.4537	2.2127	2.1058	3.9378	1.0879	3.4967	4.4636	2.4639	5.0218		4.3937	2.5420	2.5420
H11	3.4537	2.2127	3.9378	2.1058	3.4967	1.0879	4.4636	5.0218	2.4639	4.3937		2.5420	2.5420
H12	3.7059	1.0998	3.2118	3.2118	2.1309	2.1309	4.9008	4.1320	4.1320	2.5420	2.5420		1.7400
H13	3.7059	1.0998	3.2118	3.2118	2.1309	2.1309	4.9008	4.1320	4.1320	2.5420	2.5420	1.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.588	C1	C3	H8	116.107
C1	C4	C6	121.588	C1	C4	H9	116.107
C2	C5	C3	123.006	C2	C5	H10	116.929
C2	C6	C4	123.006	C2	C6	H11	116.929
C3	C1	C4	116.542	C3	C1	O7	121.729
C3	C5	H10	120.065	C4	C1	O7	121.729
C4	C6	H11	120.065	C5	C2	C6	114.271
C5	C2	H12	109.389	C5	C2	H13	109.389
C5	C3	H8	122.306	C6	C2	H12	109.389
C6	C2	H13	109.389	C6	C4	H9	122.306
H12	C2	H13	104.564

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

using model chemistry: M06-2X/6-31+G**

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	-0.100
2	C	-0.690
3	C	0.048
4	C	0.048
5	C	0.053
6	C	0.053
7	O	-0.474
8	H	0.171
9	H	0.171
10	H	0.165
11	H	0.165
12	H	0.194
13	H	0.194

<r²>	187.920
(<r²>)^1/2	13.708

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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