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	hartrees
Energy at 0K	-307.407651
Energy at 298.15K	-307.414285
HF Energy	-307.407651
Nuclear repulsion energy	269.060163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3091	0.09
2	A₁	3189	3056	7.21
3	A₁	3022	2896	8.31
4	A₁	1759	1686	343.25
5	A₁	1717	1645	24.26
6	A₁	1412	1353	3.63
7	A₁	1404	1345	24.98
8	A₁	1186	1136	6.62
9	A₁	963	923	4.76
10	A₁	904	866	12.65
11	A₁	788	755	1.52
12	A₁	504	483	3.19
13	A₂	1192	1143	0.00
14	A₂	1011	968	0.00
15	A₂	751	720	0.00
16	A₂	364	349	0.00
17	B₁	3043	2917	3.13
18	B₁	1024	981	0.03
19	B₁	940	901	36.30
20	B₁	863	827	24.21
21	B₁	571	548	25.38
22	B₁	315	302	2.66
23	B₁	122	117	1.01
24	B₂	3224	3090	12.60
25	B₂	3189	3056	11.97
26	B₂	1685	1615	3.34
27	B₂	1435	1376	36.63
28	B₂	1381	1323	2.43
29	B₂	1278	1224	23.28
30	B₂	1136	1088	5.29
31	B₂	1005	963	5.93
32	B₂	578	554	1.02
33	B₂	452	433	13.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.110
C2	0.000	0.000	-1.816
C3	0.000	1.253	0.332
C4	0.000	-1.253	0.332
C5	0.000	1.252	-1.010
C6	0.000	-1.252	-1.010
O7	0.000	0.000	2.334
H8	0.000	2.178	0.908
H9	0.000	-2.178	0.908
H10	0.000	2.196	-1.559
H11	0.000	-2.196	-1.559
H12	0.869	0.000	-2.498
H13	-0.869	0.000	-2.498

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9257	1.4750	1.4750	2.4615	2.4615	1.2244	2.1878	2.1878	3.4554	3.4554	3.7105	3.7105
C2	2.9257		2.4870	2.4870	1.4891	1.4891	4.1500	3.4877	3.4877	2.2108	2.2108	1.1042	1.1042
C3	1.4750	2.4870		2.5069	1.3417	2.8420	2.3620	1.0895	3.4799	2.1123	3.9332	3.2146	3.2146
C4	1.4750	2.4870	2.5069		2.8420	1.3417	2.3620	3.4799	1.0895	3.9332	2.1123	3.2146	3.2146
C5	2.4615	1.4891	1.3417	2.8420		2.5038	3.5704	2.1295	3.9298	1.0918	3.4910	2.1298	2.1298
C6	2.4615	1.4891	2.8420	1.3417	2.5038		3.5704	3.9298	2.1295	3.4910	1.0918	2.1298	2.1298
O7	1.2244	4.1500	2.3620	2.3620	3.5704	3.5704		2.6039	2.6039	4.4690	4.4690	4.9093	4.9093
H8	2.1878	3.4877	1.0895	3.4799	2.1295	3.9298	2.6039		4.3570	2.4662	5.0215	4.1349	4.1349
H9	2.1878	3.4877	3.4799	1.0895	3.9298	2.1295	2.6039	4.3570		5.0215	2.4662	4.1349	4.1349
H10	3.4554	2.2108	2.1123	3.9332	1.0918	3.4910	4.4690	2.4662	5.0215		4.3914	2.5412	2.5412
H11	3.4554	2.2108	3.9332	2.1123	3.4910	1.0918	4.4690	5.0215	2.4662	4.3914		2.5412	2.5412
H12	3.7105	1.1042	3.2146	3.2146	2.1298	2.1298	4.9093	4.1349	4.1349	2.5412	2.5412		1.7371
H13	3.7105	1.1042	3.2146	3.2146	2.1298	2.1298	4.9093	4.1349	4.1349	2.5412	2.5412	1.7371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.749	C1	C3	H8	116.293
C1	C4	C6	121.749	C1	C4	H9	116.293
C2	C5	C3	122.852	C2	C5	H10	117.040
C2	C6	C4	122.852	C2	C6	H11	117.040
C3	C1	C4	116.371	C3	C1	O7	121.815
C3	C5	H10	120.109	C4	C1	O7	121.815
C4	C6	H11	120.109	C5	C2	C6	114.429
C5	C2	H12	109.533	C5	C2	H13	109.533
C5	C3	H8	121.959	C6	C2	H12	109.533
C6	C2	H13	109.533	C6	C4	H9	121.959
H12	C2	H13	103.737

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.072
2	C	0.172
3	C	0.795
4	C	0.795
5	C	0.481
6	C	0.481
7	O	-0.651
8	H	-0.564
9	H	-0.564
10	H	-0.526
11	H	-0.526
12	H	0.018
13	H	0.018

<r²>	187.495
(<r²>)^1/2	13.693

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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