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	hartrees
Energy at 0K	-304.473936
Energy at 298.15K	-304.480538
HF Energy	-303.822687
Nuclear repulsion energy	265.689844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3061	0.15
2	A₁	3182	3027	5.49
3	A₁	3054	2905	4.50
4	A₁	1690	1608	24.37
5	A₁	1608	1530	29.86
6	A₁	1547	1472	9.93
7	A₁	1451	1381	1.56
8	A₁	1254	1192	3.26
9	A₁	979	931	2.35
10	A₁	860	818	5.35
11	A₁	744	708	2.46
12	A₁	514	489	0.92
13	A₂	1274	1212	0.00
14	A₂	1024	974	0.00
15	A₂	767	730	0.00
16	A₂	369	351	0.00
17	B₁	3078	2928	6.56
18	B₁	1036	986	2.55
19	B₁	999	950	15.21
20	B₁	869	827	51.86
21	B₁	592	563	33.81
22	B₁	305	290	1.55
23	B₁	118	112	0.45
24	B₂	3215	3059	19.86
25	B₂	3181	3026	11.08
26	B₂	1645	1565	3.67
27	B₂	1439	1369	11.43
28	B₂	1385	1318	5.41
29	B₂	1291	1228	23.28
30	B₂	1169	1112	29.05
31	B₂	982	934	10.64
32	B₂	586	557	2.02
33	B₂	438	416	10.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.126
C2	0.000	0.000	-1.857
C3	0.000	1.259	0.327
C4	0.000	-1.259	0.327
C5	0.000	1.267	-1.022
C6	0.000	-1.267	-1.022
O7	0.000	0.000	2.387
H8	0.000	2.184	0.897
H9	0.000	-2.184	0.897
H10	0.000	2.209	-1.566
H11	0.000	-2.209	-1.566
H12	0.880	0.000	-2.519
H13	-0.880	0.000	-2.519

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9832	1.4909	1.4909	2.4932	2.4932	1.2607	2.1961	2.1961	3.4822	3.4822	3.7498	3.7498
C2	2.9832		2.5214	2.5214	1.5175	1.5175	4.2440	3.5150	3.5150	2.2284	2.2284	1.1014	1.1014
C3	1.4909	2.5214		2.5179	1.3488	2.8632	2.4137	1.0864	3.4898	2.1181	3.9512	3.2344	3.2344
C4	1.4909	2.5214	2.5179		2.8632	1.3488	2.4137	3.4898	1.0864	3.9512	2.1181	3.2344	3.2344
C5	2.4932	1.5175	1.3488	2.8632		2.5333	3.6360	2.1265	3.9481	1.0884	3.5183	2.1499	2.1499
C6	2.4932	1.5175	2.8632	1.3488	2.5333		3.6360	3.9481	2.1265	3.5183	1.0884	2.1499	2.1499
O7	1.2607	4.2440	2.4137	2.4137	3.6360	3.6360		2.6438	2.6438	4.5279	4.5279	4.9840	4.9840
H8	2.1961	3.5150	1.0864	3.4898	2.1265	3.9481	2.6438		4.3681	2.4627	5.0364	4.1489	4.1489
H9	2.1961	3.5150	3.4898	1.0864	3.9481	2.1265	2.6438	4.3681		5.0364	2.4627	4.1489	4.1489
H10	3.4822	2.2284	2.1181	3.9512	1.0884	3.5183	4.5279	2.4627	5.0364		4.4185	2.5622	2.5622
H11	3.4822	2.2284	3.9512	2.1181	3.5183	1.0884	4.5279	5.0364	2.4627	4.4185		2.5622	2.5622
H12	3.7498	1.1014	3.2344	3.2344	2.1499	2.1499	4.9840	4.1489	4.1489	2.5622	2.5622		1.7609
H13	3.7498	1.1014	3.2344	3.2344	2.1499	2.1499	4.9840	4.1489	4.1489	2.5622	2.5622	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.719	C1	C3	H8	115.988
C1	C4	C6	122.719	C1	C4	H9	115.988
C2	C5	C3	123.089	C2	C5	H10	116.585
C2	C6	C4	123.089	C2	C6	H11	116.585
C3	C1	C4	115.217	C3	C1	O7	122.391
C3	C5	H10	120.326	C4	C1	O7	122.391
C4	C6	H11	120.326	C5	C2	C6	113.166
C5	C2	H12	109.322	C5	C2	H13	109.322
C5	C3	H8	121.293	C6	C2	H12	109.322
C6	C2	H13	109.322	C6	C4	H9	121.293
H12	C2	H13	106.146

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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