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	hartrees
Energy at 0K	-305.749846
Energy at 298.15K	-305.756588
HF Energy	-305.749846
Nuclear repulsion energy	267.698307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3103	0.32
2	A₁	3174	3062	5.46
3	A₁	3006	2901	6.04
4	A₁	1729	1668	110.52
5	A₁	1681	1622	57.43
6	A₁	1491	1438	19.89
7	A₁	1445	1394	1.39
8	A₁	1240	1196	6.73
9	A₁	979	944	5.45
10	A₁	871	840	8.06
11	A₁	761	735	1.37
12	A₁	520	502	2.66
13	A₂	1262	1217	0.00
14	A₂	1059	1022	0.00
15	A₂	773	746	0.00
16	A₂	378	365	0.00
17	B₁	3017	2911	5.70
18	B₁	1072	1034	3.31
19	B₁	972	938	27.98
20	B₁	898	866	35.32
21	B₁	600	579	37.55
22	B₁	337	325	2.49
23	B₁	138	134	0.28
24	B₂	3213	3101	17.39
25	B₂	3172	3061	13.49
26	B₂	1673	1614	4.92
27	B₂	1428	1378	14.06
28	B₂	1383	1334	4.63
29	B₂	1287	1242	27.32
30	B₂	1163	1122	24.49
31	B₂	990	956	12.36
32	B₂	590	570	2.10
33	B₂	444	428	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.119
C2	0.000	0.000	-1.837
C3	0.000	1.250	0.325
C4	0.000	-1.250	0.325
C5	0.000	1.260	-1.014
C6	0.000	-1.260	-1.014
O7	0.000	0.000	2.363
H8	0.000	2.169	0.899
H9	0.000	-2.169	0.899
H10	0.000	2.199	-1.561
H11	0.000	-2.199	-1.561
H12	0.877	0.000	-2.506
H13	-0.877	0.000	-2.506

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9558	1.4807	1.4807	2.4772	2.4772	1.2443	2.1800	2.1800	3.4664	3.4664	3.7296	3.7296
C2	2.9558		2.4968	2.4968	1.5047	1.5047	4.2001	3.4909	3.4909	2.2158	2.2158	1.1029	1.1029
C3	1.4807	2.4968		2.4993	1.3387	2.8442	2.3911	1.0836	3.4663	2.1110	3.9301	3.2162	3.2162
C4	1.4807	2.4968	2.4993		2.8442	1.3387	2.3911	3.4663	1.0836	3.9301	2.1110	3.2162	3.2162
C5	2.4772	1.5047	1.3387	2.8442		2.5196	3.6046	2.1176	3.9260	1.0865	3.5014	2.1406	2.1406
C6	2.4772	1.5047	2.8442	1.3387	2.5196		3.6046	3.9260	2.1176	3.5014	1.0865	2.1406	2.1406
O7	1.2443	4.2001	2.3911	2.3911	3.6046	3.6046		2.6171	2.6171	4.4981	4.4981	4.9477	4.9477
H8	2.1800	3.4909	1.0836	3.4663	2.1176	3.9260	2.6171		4.3377	2.4597	5.0124	4.1309	4.1309
H9	2.1800	3.4909	3.4663	1.0836	3.9260	2.1176	2.6171	4.3377		5.0124	2.4597	4.1309	4.1309
H10	3.4664	2.2158	2.1110	3.9301	1.0865	3.5014	4.4981	2.4597	5.0124		4.3972	2.5486	2.5486
H11	3.4664	2.2158	3.9301	2.1110	3.5014	1.0865	4.4981	5.0124	2.4597	4.3972		2.5486	2.5486
H12	3.7296	1.1029	3.2162	3.2162	2.1406	2.1406	4.9477	4.1309	4.1309	2.5486	2.5486		1.7530
H13	3.7296	1.1029	3.2162	3.2162	2.1406	2.1406	4.9477	4.1309	4.1309	2.5486	2.5486	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.874	C1	C3	H8	115.583
C1	C4	C6	122.874	C1	C4	H9	115.583
C2	C5	C3	122.717	C2	C5	H10	116.623
C2	C6	C4	122.717	C2	C6	H11	116.623
C3	C1	C4	115.120	C3	C1	O7	122.440
C3	C5	H10	120.660	C4	C1	O7	122.440
C4	C6	H11	120.660	C5	C2	C6	113.698
C5	C2	H12	109.384	C5	C2	H13	109.384
C5	C3	H8	121.543	C6	C2	H12	109.384
C6	C2	H13	109.384	C6	C4	H9	121.543
H12	C2	H13	105.264

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

using model chemistry: B3LYPultrafine/3-21G

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	0.368
2	C	-0.494
3	C	-0.200
4	C	-0.200
5	C	-0.141
6	C	-0.141
7	O	-0.488
8	H	0.208
9	H	0.208
10	H	0.203
11	H	0.203
12	H	0.236
13	H	0.236

<r²>	189.039
(<r²>)^1/2	13.749

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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