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	hartrees
Energy at 0K	-307.156876
Energy at 298.15K	-307.163410
HF Energy	-306.821352
Nuclear repulsion energy	268.379718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3082	0.09
2	A₁	3205	3048	7.61
3	A₁	3039	2890	8.37
4	A₁	1728	1644	227.92
5	A₁	1682	1600	80.20
6	A₁	1458	1387	20.05
7	A₁	1430	1360	1.65
8	A₁	1205	1146	8.26
9	A₁	970	922	5.58
10	A₁	894	850	9.80
11	A₁	781	743	2.16
12	A₁	506	481	2.82
13	A₂	1207	1148	0.00
14	A₂	1000	951	0.00
15	A₂	748	711	0.00
16	A₂	355	337	0.00
17	B₁	3060	2910	4.42
18	B₁	1012	963	3.28
19	B₁	951	905	24.69
20	B₁	822	781	45.18
21	B₁	568	541	21.82
22	B₁	284	270	2.96
23	B₁	118	112	1.01
24	B₂	3239	3081	14.28
25	B₂	3205	3048	14.33
26	B₂	1664	1583	2.53
27	B₂	1440	1369	34.12
28	B₂	1398	1329	1.45
29	B₂	1294	1231	28.47
30	B₂	1155	1098	8.69
31	B₂	1005	956	6.18
32	B₂	580	552	1.37
33	B₂	453	431	14.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.825
C3	0.000	1.256	0.333
C4	0.000	-1.256	0.333
C5	0.000	1.256	-1.013
C6	0.000	-1.256	-1.013
O7	0.000	0.000	2.344
H8	0.000	2.175	0.907
H9	0.000	-2.175	0.907
H10	0.000	2.196	-1.556
H11	0.000	-2.196	-1.556
H12	0.868	0.000	-2.499
H13	-0.868	0.000	-2.499

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9336	1.4765	1.4765	2.4655	2.4655	1.2353	2.1847	2.1847	3.4532	3.4532	3.7103	3.7103
C2	2.9336		2.4969	2.4969	1.4959	1.4959	4.1690	3.4920	3.4920	2.2124	2.2124	1.0987	1.0987
C3	1.4765	2.4969		2.5125	1.3456	2.8502	2.3713	1.0836	3.4793	2.1100	3.9354	3.2170	3.2170
C4	1.4765	2.4969	2.5125		2.8502	1.3456	2.3713	3.4793	1.0836	3.9354	2.1100	3.2170	3.2170
C5	2.4655	1.4959	1.3456	2.8502		2.5125	3.5842	2.1282	3.9320	1.0856	3.4948	2.1305	2.1305
C6	2.4655	1.4959	2.8502	1.3456	2.5125		3.5842	3.9320	2.1282	3.4948	1.0856	2.1305	2.1305
O7	1.2353	4.1690	2.3713	2.3713	3.5842	3.5842		2.6073	2.6073	4.4760	4.4760	4.9198	4.9198
H8	2.1847	3.4920	1.0836	3.4793	2.1282	3.9320	2.6073		4.3507	2.4631	5.0175	4.1331	4.1331
H9	2.1847	3.4920	3.4793	1.0836	3.9320	2.1282	2.6073	4.3507		5.0175	2.4631	4.1331	4.1331
H10	3.4532	2.2124	2.1100	3.9354	1.0856	3.4948	4.4760	2.4631	5.0175		4.3921	2.5424	2.5424
H11	3.4532	2.2124	3.9354	2.1100	3.4948	1.0856	4.4760	5.0175	2.4631	4.3921		2.5424	2.5424
H12	3.7103	1.0987	3.2170	3.2170	2.1305	2.1305	4.9198	4.1331	4.1331	2.5424	2.5424		1.7358
H13	3.7103	1.0987	3.2170	3.2170	2.1305	2.1305	4.9198	4.1331	4.1331	2.5424	2.5424	1.7358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.698	C1	C3	H8	116.320
C1	C4	C6	121.698	C1	C4	H9	116.320
C2	C5	C3	122.882	C2	C5	H10	117.078
C2	C6	C4	122.882	C2	C6	H11	117.078
C3	C1	C4	116.603	C3	C1	O7	121.698
C3	C5	H10	120.040	C4	C1	O7	121.698
C4	C6	H11	120.040	C5	C2	C6	114.235
C5	C2	H12	109.446	C5	C2	H13	109.446
C5	C3	H8	121.982	C6	C2	H12	109.446
C6	C2	H13	109.446	C6	C4	H9	121.982
H12	C2	H13	104.358

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

using model chemistry: B2PLYP=FULL/6-31+G**

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

using model chemistry: B2PLYP=FULL/6-31+G**

States and conformations

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