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	hartrees
Energy at 0K	-306.715971
Energy at 298.15K	-306.722626
HF Energy	-305.571325
Nuclear repulsion energy	269.077093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3081	0.06
2	A₁	3216	3047	3.08
3	A₁	3067	2905	8.67
4	A₁	1844	1746	222.56
5	A₁	1746	1654	0.02
6	A₁	1483	1405	9.43
7	A₁	1435	1360	2.68
8	A₁	1209	1145	3.60
9	A₁	970	919	3.18
10	A₁	900	852	6.50
11	A₁	781	740	2.24
12	A₁	501	475	1.67
13	A₂	1233	1168	0.00
14	A₂	1031	976	0.00
15	A₂	770	729	0.00
16	A₂	362	343	0.00
17	B₁	3094	2930	6.22
18	B₁	1048	992	0.36
19	B₁	980	928	22.19
20	B₁	875	829	31.83
21	B₁	590	559	16.23
22	B₁	312	295	2.49
23	B₁	122	116	1.28
24	B₂	3251	3080	10.26
25	B₂	3216	3046	10.65
26	B₂	1720	1629	2.33
27	B₂	1447	1371	34.64
28	B₂	1413	1338	1.77
29	B₂	1298	1230	24.78
30	B₂	1156	1095	7.34
31	B₂	1011	958	4.66
32	B₂	578	548	0.19
33	B₂	455	431	14.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.115
C2	0.000	0.000	-1.824
C3	0.000	1.258	0.331
C4	0.000	-1.258	0.331
C5	0.000	1.256	-1.005
C6	0.000	-1.256	-1.005
O7	0.000	0.000	2.328
H8	0.000	2.175	0.907
H9	0.000	-2.175	0.907
H10	0.000	2.194	-1.551
H11	0.000	-2.194	-1.551
H12	0.869	0.000	-2.494
H13	-0.869	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9391	1.4827	1.4827	2.4648	2.4648	1.2127	2.1854	2.1854	3.4535	3.4535	3.7130	3.7130
C2	2.9391		2.4948	2.4948	1.4993	1.4993	4.1518	3.4912	3.4912	2.2112	2.2112	1.0978	1.0978
C3	1.4827	2.4948		2.5160	1.3360	2.8471	2.3605	1.0834	3.4815	2.1022	3.9321	3.2124	3.2124
C4	1.4827	2.4948	2.5160		2.8471	1.3360	2.3605	3.4815	1.0834	3.9321	2.1022	3.2124	3.2124
C5	2.4648	1.4993	1.3360	2.8471		2.5124	3.5622	2.1216	3.9284	1.0855	3.4935	2.1333	2.1333
C6	2.4648	1.4993	2.8471	1.3360	2.5124		3.5622	3.9284	2.1216	3.4935	1.0855	2.1333	2.1333
O7	1.2127	4.1518	2.3605	2.3605	3.5622	3.5622		2.5985	2.5985	4.4571	4.4571	4.9002	4.9002
H8	2.1854	3.4912	1.0834	3.4815	2.1216	3.9284	2.5985		4.3509	2.4583	5.0138	4.1300	4.1300
H9	2.1854	3.4912	3.4815	1.0834	3.9284	2.1216	2.5985	4.3509		5.0138	2.4583	4.1300	4.1300
H10	3.4535	2.2112	2.1022	3.9321	1.0855	3.4935	4.4571	2.4583	5.0138		4.3887	2.5416	2.5416
H11	3.4535	2.2112	3.9321	2.1022	3.4935	1.0855	4.4571	5.0138	2.4583	4.3887		2.5416	2.5416
H12	3.7130	1.0978	3.2124	3.2124	2.1333	2.1333	4.9002	4.1300	4.1300	2.5416	2.5416		1.7381
H13	3.7130	1.0978	3.2124	3.2124	2.1333	2.1333	4.9002	4.1300	4.1300	2.5416	2.5416	1.7381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.875	C1	C3	H8	115.919
C1	C4	C6	121.875	C1	C4	H9	115.919
C2	C5	C3	123.163	C2	C5	H10	116.710
C2	C6	C4	123.163	C2	C6	H11	116.710
C3	C1	C4	116.094	C3	C1	O7	121.953
C3	C5	H10	120.126	C4	C1	O7	121.953
C4	C6	H11	120.126	C5	C2	C6	113.830
C5	C2	H12	109.483	C5	C2	H13	109.483
C5	C3	H8	122.207	C6	C2	H12	109.483
C6	C2	H13	109.483	C6	C4	H9	122.207
H12	C2	H13	104.679

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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