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	hartrees
Energy at 0K	-307.326405
Energy at 298.15K	-307.333089
HF Energy	-306.908838
Nuclear repulsion energy	269.775687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3075	0.10
2	A₁	3178	3037	7.29
3	A₁	3019	2886	8.52
4	A₁	1728	1651	221.42
5	A₁	1686	1612	40.46
6	A₁	1444	1380	18.18
7	A₁	1428	1365	4.21
8	A₁	1201	1148	7.56
9	A₁	974	931	5.95
10	A₁	893	853	9.30
11	A₁	779	745	2.21
12	A₁	507	485	2.65
13	A₂	1216	1163	0.00
14	A₂	1028	982	0.00
15	A₂	764	730	0.00
16	A₂	367	351	0.00
17	B₁	3030	2896	5.10
18	B₁	1043	997	0.17
19	B₁	961	918	28.53
20	B₁	870	832	30.87
21	B₁	583	557	22.41
22	B₁	322	308	2.52
23	B₁	127	121	0.97
24	B₂	3215	3073	13.99
25	B₂	3177	3037	11.71
26	B₂	1661	1587	3.26
27	B₂	1434	1371	33.96
28	B₂	1392	1330	0.36
29	B₂	1286	1229	26.82
30	B₂	1151	1100	8.39
31	B₂	1004	959	6.09
32	B₂	580	555	1.16
33	B₂	455	435	13.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.107
C2	0.000	0.000	-1.815
C3	0.000	1.250	0.330
C4	0.000	-1.250	0.330
C5	0.000	1.251	-1.007
C6	0.000	-1.251	-1.007
O7	0.000	0.000	2.331
H8	0.000	2.166	0.901
H9	0.000	-2.166	0.901
H10	0.000	2.186	-1.549
H11	0.000	-2.186	-1.549
H12	0.864	0.000	-2.488
H13	-0.864	0.000	-2.488

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9213	1.4718	1.4718	2.4559	2.4559	1.2240	2.1756	2.1756	3.4402	3.4402	3.6973	3.6973
C2	2.9213		2.4819	2.4819	1.4889	1.4889	4.1453	3.4732	3.4732	2.2022	2.2022	1.0953	1.0953
C3	1.4718	2.4819		2.4998	1.3365	2.8354	2.3594	1.0793	3.4631	2.0995	3.9163	3.2013	3.2013
C4	1.4718	2.4819	2.4998		2.8354	1.3365	2.3594	3.4631	1.0793	3.9163	2.0995	3.2013	3.2013
C5	2.4559	1.4889	1.3365	2.8354		2.5015	3.5642	2.1156	3.9129	1.0814	3.4795	2.1225	2.1225
C6	2.4559	1.4889	2.8354	1.3365	2.5015		3.5642	3.9129	2.1156	3.4795	1.0814	2.1225	2.1225
O7	1.2240	4.1453	2.3594	2.3594	3.5642	3.5642		2.5953	2.5953	4.4537	4.4537	4.8957	4.8957
H8	2.1756	3.4732	1.0793	3.4631	2.1156	3.9129	2.5953		4.3315	2.4502	4.9942	4.1135	4.1135
H9	2.1756	3.4732	3.4631	1.0793	3.9129	2.1156	2.5953	4.3315		4.9942	2.4502	4.1135	4.1135
H10	3.4402	2.2022	2.0995	3.9163	1.0814	3.4795	4.4537	2.4502	4.9942		4.3723	2.5311	2.5311
H11	3.4402	2.2022	3.9163	2.0995	3.4795	1.0814	4.4537	4.9942	2.4502	4.3723		2.5311	2.5311
H12	3.6973	1.0953	3.2013	3.2013	2.1225	2.1225	4.8957	4.1135	4.1135	2.5311	2.5311		1.7273
H13	3.6973	1.0953	3.2013	3.2013	2.1225	2.1225	4.8957	4.1135	4.1135	2.5311	2.5311	1.7273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.908	C1	C3	H8	116.187
C1	C4	C6	121.908	C1	C4	H9	116.187
C2	C5	C3	122.819	C2	C5	H10	117.025
C2	C6	C4	122.819	C2	C6	H11	117.025
C3	C1	C4	116.257	C3	C1	O7	121.872
C3	C5	H10	120.156	C4	C1	O7	121.872
C4	C6	H11	120.156	C5	C2	C6	114.290
C5	C2	H12	109.491	C5	C2	H13	109.491
C5	C3	H8	121.904	C6	C2	H12	109.491
C6	C2	H13	109.491	C6	C4	H9	121.904
H12	C2	H13	104.092

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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