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	hartrees
Energy at 0K	-307.347658
Energy at 298.15K	-307.354262
HF Energy	-307.347658
Nuclear repulsion energy	269.517030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3091	0.12
2	A₁	3190	3056	7.09
3	A₁	3027	2900	7.53
4	A₁	1765	1691	345.05
5	A₁	1722	1650	22.89
6	A₁	1409	1349	3.36
7	A₁	1399	1340	24.76
8	A₁	1181	1131	6.40
9	A₁	959	919	4.68
10	A₁	903	865	12.97
11	A₁	788	754	1.32
12	A₁	499	478	3.02
13	A₂	1187	1137	0.00
14	A₂	1008	966	0.00
15	A₂	747	716	0.00
16	A₂	362	346	0.00
17	B₁	3049	2920	2.99
18	B₁	1022	979	0.02
19	B₁	936	896	35.90
20	B₁	861	824	22.75
21	B₁	567	543	24.35
22	B₁	313	300	2.73
23	B₁	121	116	0.99
24	B₂	3225	3089	13.39
25	B₂	3190	3055	12.54
26	B₂	1691	1620	3.29
27	B₂	1436	1375	38.23
28	B₂	1379	1321	2.78
29	B₂	1275	1221	21.62
30	B₂	1130	1083	4.69
31	B₂	1004	961	5.23
32	B₂	570	546	0.72
33	B₂	447	428	14.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.813
C3	0.000	1.251	0.331
C4	0.000	-1.251	0.331
C5	0.000	1.249	-1.008
C6	0.000	-1.249	-1.008
O7	0.000	0.000	2.330
H8	0.000	2.175	0.906
H9	0.000	-2.175	0.906
H10	0.000	2.192	-1.556
H11	0.000	-2.192	-1.556
H12	0.867	0.000	-2.494
H13	-0.867	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9208	1.4725	1.4725	2.4569	2.4569	1.2229	2.1844	2.1844	3.4495	3.4495	3.7043	3.7043
C2	2.9208		2.4826	2.4826	1.4862	1.4862	4.1436	3.4821	3.4821	2.2071	2.2071	1.1024	1.1024
C3	1.4725	2.4826		2.5023	1.3392	2.8364	2.3585	1.0882	3.4741	2.1085	3.9264	3.2090	3.2090
C4	1.4725	2.4826	2.5023		2.8364	1.3392	2.3585	3.4741	1.0882	3.9264	2.1085	3.2090	3.2090
C5	2.4569	1.4862	1.3392	2.8364		2.4985	3.5646	2.1262	3.9230	1.0904	3.4846	2.1261	2.1261
C6	2.4569	1.4862	2.8364	1.3392	2.4985		3.5646	3.9230	2.1262	3.4846	1.0904	2.1261	2.1261
O7	1.2229	4.1436	2.3585	2.3585	3.5646	3.5646		2.6000	2.6000	4.4619	4.4619	4.9016	4.9016
H8	2.1844	3.4821	1.0882	3.4741	2.1262	3.9230	2.6000		4.3502	2.4619	5.0133	4.1281	4.1281
H9	2.1844	3.4821	3.4741	1.0882	3.9230	2.1262	2.6000	4.3502		5.0133	2.4619	4.1281	4.1281
H10	3.4495	2.2071	2.1085	3.9264	1.0904	3.4846	4.4619	2.4619	5.0133		4.3842	2.5371	2.5371
H11	3.4495	2.2071	3.9264	2.1085	3.4846	1.0904	4.4619	5.0133	2.4619	4.3842		2.5371	2.5371
H12	3.7043	1.1024	3.2090	3.2090	2.1261	2.1261	4.9016	4.1281	4.1281	2.5371	2.5371		1.7344
H13	3.7043	1.1024	3.2090	3.2090	2.1261	2.1261	4.9016	4.1281	4.1281	2.5371	2.5371	1.7344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.743	C1	C3	H8	116.287
C1	C4	C6	121.743	C1	C4	H9	116.287
C2	C5	C3	122.884	C2	C5	H10	117.041
C2	C6	C4	122.884	C2	C6	H11	117.041
C3	C1	C4	116.350	C3	C1	O7	121.825
C3	C5	H10	120.075	C4	C1	O7	121.825
C4	C6	H11	120.075	C5	C2	C6	114.395
C5	C2	H12	109.540	C5	C2	H13	109.540
C5	C3	H8	121.969	C6	C2	H12	109.540
C6	C2	H13	109.540	C6	C4	H9	121.969
H12	C2	H13	103.748

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

using model chemistry: B1B95/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	0.044
2	C	0.465
3	C	0.883
4	C	0.883
5	C	0.449
6	C	0.449
7	O	-0.603
8	H	-0.643
9	H	-0.643
10	H	-0.593
11	H	-0.593
12	H	-0.048
13	H	-0.048

<r²>	186.944
(<r²>)^1/2	13.673

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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