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	hartrees
Energy at 0K	-306.540478
Energy at 298.15K	-306.547020
HF Energy	-305.562450
Nuclear repulsion energy	267.238876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3085	0.10
2	A₁	3210	3051	4.64
3	A₁	3057	2905	8.39
4	A₁	1753	1666	137.83
5	A₁	1688	1604	6.37
6	A₁	1429	1358	12.54
7	A₁	1407	1337	5.48
8	A₁	1181	1123	4.38
9	A₁	955	907	4.10
10	A₁	904	859	9.22
11	A₁	782	743	1.47
12	A₁	497	472	1.41
13	A₂	1201	1141	0.00
14	A₂	1001	952	0.00
15	A₂	751	714	0.00
16	A₂	352	335	0.00
17	B₁	3096	2942	5.43
18	B₁	1006	956	0.39
19	B₁	952	905	22.95
20	B₁	842	800	31.61
21	B₁	570	542	20.11
22	B₁	286	272	2.89
23	B₁	121	115	0.60
24	B₂	3245	3084	13.09
25	B₂	3209	3050	11.24
26	B₂	1672	1589	3.94
27	B₂	1440	1368	42.85
28	B₂	1384	1316	2.45
29	B₂	1273	1210	18.55
30	B₂	1135	1078	7.14
31	B₂	1010	960	6.12
32	B₂	571	542	0.62
33	B₂	445	423	13.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.121
C2	0.000	0.000	-1.834
C3	0.000	1.257	0.335
C4	0.000	-1.257	0.335
C5	0.000	1.258	-1.020
C6	0.000	-1.258	-1.020
O7	0.000	0.000	2.354
H8	0.000	2.189	0.909
H9	0.000	-2.189	0.909
H10	0.000	2.210	-1.564
H11	0.000	-2.210	-1.564
H12	0.876	0.000	-2.512
H13	-0.876	0.000	-2.512

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9554	1.4830	1.4830	2.4833	2.4833	1.2329	2.1988	2.1988	3.4778	3.4778	3.7377	3.7377
C2	2.9554		2.5072	2.5072	1.4986	1.4986	4.1883	3.5096	3.5096	2.2259	2.2259	1.1077	1.1077
C3	1.4830	2.5072		2.5147	1.3548	2.8570	2.3787	1.0942	3.4935	2.1247	3.9531	3.2335	3.2335
C4	1.4830	2.5072	2.5147		2.8570	1.3548	2.3787	3.4935	1.0942	3.9531	2.1247	3.2335	3.2335
C5	2.4833	1.4986	1.3548	2.8570		2.5161	3.6009	2.1420	3.9499	1.0963	3.5101	2.1395	2.1395
C6	2.4833	1.4986	2.8570	1.3548	2.5161		3.6009	3.9499	2.1420	3.5101	1.0963	2.1395	2.1395
O7	1.2329	4.1883	2.3787	2.3787	3.6009	3.6009		2.6224	2.6224	4.4986	4.4986	4.9447	4.9447
H8	2.1988	3.5096	1.0942	3.4935	2.1420	3.9499	2.6224		4.3772	2.4740	5.0462	4.1552	4.1552
H9	2.1988	3.5096	3.4935	1.0942	3.9499	2.1420	2.6224	4.3772		5.0462	2.4740	4.1552	4.1552
H10	3.4778	2.2259	2.1247	3.9531	1.0963	3.5101	4.4986	2.4740	5.0462		4.4191	2.5589	2.5589
H11	3.4778	2.2259	3.9531	2.1247	3.5101	1.0963	4.4986	5.0462	2.4740	4.4191		2.5589	2.5589
H12	3.7377	1.1077	3.2335	3.2335	2.1395	2.1395	4.9447	4.1552	4.1552	2.5589	2.5589		1.7517
H13	3.7377	1.1077	3.2335	3.2335	2.1395	2.1395	4.9447	4.1552	4.1552	2.5589	2.5589	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.049	C1	C3	H8	116.310
C1	C4	C6	122.049	C1	C4	H9	116.310
C2	C5	C3	122.885	C2	C5	H10	117.302
C2	C6	C4	122.885	C2	C6	H11	117.302
C3	C1	C4	115.961	C3	C1	O7	122.020
C3	C5	H10	119.813	C4	C1	O7	122.020
C4	C6	H11	119.813	C5	C2	C6	114.171
C5	C2	H12	109.432	C5	C2	H13	109.432
C5	C3	H8	121.641	C6	C2	H12	109.432
C6	C2	H13	109.432	C6	C4	H9	121.641
H12	C2	H13	104.496

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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