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	hartrees
Energy at 0K	-303.466352
Energy at 298.15K	-303.472515
HF Energy	-303.466352
Nuclear repulsion energy	264.104984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3479	3079	1.77
2	A₁	3449	3052	19.91
3	A₁	3306	2925	0.49
4	A₁	1855	1642	40.04
5	A₁	1768	1565	19.81
6	A₁	1629	1442	7.62
7	A₁	1511	1337	3.14
8	A₁	1269	1123	0.89
9	A₁	984	871	0.79
10	A₁	944	835	3.24
11	A₁	786	696	1.33
12	A₁	507	449	0.38
13	A₂	1299	1149	0.00
14	A₂	1075	951	0.00
15	A₂	770	681	0.00
16	A₂	378	334	0.00
17	B₁	3386	2997	0.18
18	B₁	1080	956	0.18
19	B₁	1027	909	1.76
20	B₁	848	751	29.91
21	B₁	594	526	14.22
22	B₁	300	265	0.61
23	B₁	108	95	0.11
24	B₂	3478	3078	0.45
25	B₂	3447	3050	0.31
26	B₂	1810	1602	3.15
27	B₂	1508	1335	6.44
28	B₂	1479	1309	5.62
29	B₂	1310	1159	36.56
30	B₂	1202	1064	12.14
31	B₂	1066	944	4.41
32	B₂	598	529	0.83
33	B₂	438	388	6.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.140
C2	0.000	0.000	-1.858
C3	0.000	1.275	0.319
C4	0.000	-1.275	0.319
C5	0.000	1.273	-1.023
C6	0.000	-1.273	-1.023
O7	0.000	0.000	2.403
H8	0.000	2.218	0.883
H9	0.000	-2.218	0.883
H10	0.000	2.218	-1.586
H11	0.000	-2.218	-1.586
H12	0.882	0.000	-2.532
H13	-0.882	0.000	-2.532

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9981	1.5160	1.5160	2.5098	2.5098	1.2635	2.2326	2.2326	3.5144	3.5144	3.7760	3.7760
C2	2.9981		2.5235	2.5235	1.5224	1.5224	4.2617	3.5260	3.5260	2.2350	2.2350	1.1094	1.1094
C3	1.5160	2.5235		2.5497	1.3428	2.8799	2.4429	1.0984	3.5377	2.1263	3.9791	3.2454	3.2454
C4	1.5160	2.5235	2.5497		2.8799	1.3428	2.4429	3.5377	1.0984	3.9791	2.1263	3.2454	3.2454
C5	2.5098	1.5224	1.3428	2.8799		2.5458	3.6554	2.1275	3.9772	1.1002	3.5363	2.1618	2.1618
C6	2.5098	1.5224	2.8799	1.3428	2.5458		3.6554	3.9772	2.1275	3.5363	1.1002	2.1618	2.1618
O7	1.2635	4.2617	2.4429	2.4429	3.6554	3.6554		2.6889	2.6889	4.5646	4.5646	5.0133	5.0133
H8	2.2326	3.5260	1.0984	3.5377	2.1275	3.9772	2.6889		4.4355	2.4689	5.0768	4.1660	4.1660
H9	2.2326	3.5260	3.5377	1.0984	3.9772	2.1275	2.6889	4.4355		5.0768	2.4689	4.1660	4.1660
H10	3.5144	2.2350	2.1263	3.9791	1.1002	3.5363	4.5646	2.4689	5.0768		4.4366	2.5676	2.5676
H11	3.5144	2.2350	3.9791	2.1263	3.5363	1.1002	4.5646	5.0768	2.4689	4.4366		2.5676	2.5676
H12	3.7760	1.1094	3.2454	3.2454	2.1618	2.1618	5.0133	4.1660	4.1660	2.5676	2.5676		1.7632
H13	3.7760	1.1094	3.2454	3.2454	2.1618	2.1618	5.0133	4.1660	4.1660	2.5676	2.5676	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.677	C1	C3	H8	116.381
C1	C4	C6	122.677	C1	C4	H9	116.381
C2	C5	C3	123.349	C2	C5	H10	115.972
C2	C6	C4	123.349	C2	C6	H11	115.972
C3	C1	C4	114.479	C3	C1	O7	122.760
C3	C5	H10	120.679	C4	C1	O7	122.760
C4	C6	H11	120.679	C5	C2	C6	113.468
C5	C2	H12	109.452	C5	C2	H13	109.452
C5	C3	H8	120.942	C6	C2	H12	109.452
C6	C2	H13	109.452	C6	C4	H9	120.942
H12	C2	H13	105.239

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

using model chemistry: B3PW91/STO-3G

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	0.129
2	C	-0.154
3	C	-0.103
4	C	-0.103
5	C	-0.066
6	C	-0.066
7	O	-0.182
8	H	0.090
9	H	0.090
10	H	0.085
11	H	0.085
12	H	0.098
13	H	0.098

<r²>	191.491
(<r²>)^1/2	13.838

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

using model chemistry: B3PW91/STO-3G

States and conformations

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