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	hartrees
Energy at 0K	-307.371977
Energy at 298.15K	-307.378566
HF Energy	-307.371977
Nuclear repulsion energy	270.182225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3086	0.75
2	A₁	3182	3050	11.93
3	A₁	3026	2901	10.68
4	A₁	1788	1714	318.32
5	A₁	1731	1659	2.07
6	A₁	1442	1382	21.14
7	A₁	1423	1364	4.70
8	A₁	1197	1147	8.00
9	A₁	965	925	5.83
10	A₁	899	862	10.47
11	A₁	783	751	1.34
12	A₁	502	481	2.92
13	A₂	1217	1167	0.00
14	A₂	1014	972	0.00
15	A₂	750	719	0.00
16	A₂	358	343	0.00
17	B₁	3040	2914	7.94
18	B₁	1030	987	0.27
19	B₁	948	909	31.02
20	B₁	862	826	38.67
21	B₁	572	548	27.00
22	B₁	309	296	3.11
23	B₁	123	118	0.69
24	B₂	3217	3084	22.56
25	B₂	3181	3050	16.99
26	B₂	1694	1624	3.00
27	B₂	1440	1380	36.93
28	B₂	1395	1337	2.30
29	B₂	1283	1230	25.56
30	B₂	1146	1099	9.23
31	B₂	1009	967	7.21
32	B₂	571	547	0.71
33	B₂	451	432	15.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.810
C3	0.000	1.248	0.328
C4	0.000	-1.248	0.328
C5	0.000	1.248	-1.005
C6	0.000	-1.248	-1.005
O7	0.000	0.000	2.324
H8	0.000	2.167	0.902
H9	0.000	-2.167	0.902
H10	0.000	2.187	-1.550
H11	0.000	-2.187	-1.550
H12	0.864	0.000	-2.489
H13	-0.864	0.000	-2.489

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9193	1.4721	1.4721	2.4546	2.4546	1.2155	2.1770	2.1770	3.4426	3.4426	3.6998	3.6998
C2	2.9193		2.4765	2.4765	1.4858	1.4858	4.1348	3.4718	3.4718	2.2022	2.2022	1.0981	1.0981
C3	1.4721	2.4765		2.4964	1.3331	2.8302	2.3541	1.0832	3.4632	2.0998	3.9150	3.2000	3.2000
C4	1.4721	2.4765	2.4964		2.8302	1.3331	2.3541	3.4632	1.0832	3.9150	2.0998	3.2000	3.2000
C5	2.4546	1.4858	1.3331	2.8302		2.4967	3.5554	2.1164	3.9116	1.0853	3.4781	2.1229	2.1229
C6	2.4546	1.4858	2.8302	1.3331	2.4967		3.5554	3.9116	2.1164	3.4781	1.0853	2.1229	2.1229
O7	1.2155	4.1348	2.3541	2.3541	3.5554	3.5554		2.5923	2.5923	4.4489	4.4489	4.8899	4.8899
H8	2.1770	3.4718	1.0832	3.4632	2.1164	3.9116	2.5923		4.3343	2.4520	4.9968	4.1157	4.1157
H9	2.1770	3.4718	3.4632	1.0832	3.9116	2.1164	2.5923	4.3343		4.9968	2.4520	4.1157	4.1157
H10	3.4426	2.2022	2.0998	3.9150	1.0853	3.4781	4.4489	2.4520	4.9968		4.3734	2.5315	2.5315
H11	3.4426	2.2022	3.9150	2.0998	3.4781	1.0853	4.4489	4.9968	2.4520	4.3734		2.5315	2.5315
H12	3.6998	1.0981	3.2000	3.2000	2.1229	2.1229	4.8899	4.1157	4.1157	2.5315	2.5315		1.7271
H13	3.6998	1.0981	3.2000	3.2000	2.1229	2.1229	4.8899	4.1157	4.1157	2.5315	2.5315	1.7271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.020	C1	C3	H8	116.015
C1	C4	C6	122.020	C1	C4	H9	116.015
C2	C5	C3	122.839	C2	C5	H10	116.992
C2	C6	C4	122.839	C2	C6	H11	116.992
C3	C1	C4	115.969	C3	C1	O7	122.015
C3	C5	H10	120.169	C4	C1	O7	122.015
C4	C6	H11	120.169	C5	C2	C6	114.313
C5	C2	H12	109.572	C5	C2	H13	109.572
C5	C3	H8	121.964	C6	C2	H12	109.572
C6	C2	H13	109.572	C6	C4	H9	121.964
H12	C2	H13	103.708

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

using model chemistry: B1B95/6-311G*

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	0.281
2	C	-0.502
3	C	-0.257
4	C	-0.257
5	C	-0.159
6	C	-0.159
7	O	-0.337
8	H	0.221
9	H	0.221
10	H	0.218
11	H	0.218
12	H	0.256
13	H	0.256

<r²>	185.896
(<r²>)^1/2	13.634

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

using model chemistry: B1B95/6-311G*

States and conformations

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