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	hartrees
Energy at 0K	-306.615210
Energy at 298.15K	-306.621673
HF Energy	-305.560348
Nuclear repulsion energy	265.910997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3206	3100
2	A₁	3170	3065
3	A₁	3021	2921
4	A₁	1719	1662
5	A₁	1661	1606
6	A₁	1431	1383
7	A₁	1395	1349
8	A₁	1171	1132
9	A₁	945	914
10	A₁	888	858
11	A₁	764	739
12	A₁	490	474
13	A₂	1193	1154
14	A₂	981	949
15	A₂	740	715
16	A₂	345	333
17	B₁	3054	2953
18	B₁	988	955
19	B₁	947	916
20	B₁	827	800
21	B₁	564	545
22	B₁	279	270
23	B₁	121	117
24	B₂	3205	3099
25	B₂	3169	3064
26	B₂	1649	1595
27	B₂	1420	1373
28	B₂	1374	1328
29	B₂	1258	1216
30	B₂	1125	1088
31	B₂	995	962
32	B₂	562	543
33	B₂	438	423

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.129
C2	0.000	0.000	-1.846
C3	0.000	1.265	0.336
C4	0.000	-1.265	0.336
C5	0.000	1.265	-1.024
C6	0.000	-1.265	-1.024
O7	0.000	0.000	2.365
H8	0.000	2.199	0.913
H9	0.000	-2.199	0.913
H10	0.000	2.218	-1.572
H11	0.000	-2.218	-1.572
H12	0.880	0.000	-2.524
H13	-0.880	0.000	-2.524

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9741	1.4928	1.4928	2.4963	2.4963	1.2369	2.2094	2.2094	3.4950	3.4950	3.7571	3.7571
C2	2.9741		2.5217	2.5217	1.5081	1.5081	4.2110	3.5280	3.5280	2.2349	2.2349	1.1113	1.1113
C3	1.4928	2.5217		2.5300	1.3597	2.8718	2.3915	1.0980	3.5117	2.1330	3.9716	3.2487	3.2487
C4	1.4928	2.5217	2.5300		2.8718	1.3597	2.3915	3.5117	1.0980	3.9716	2.1330	3.2487	3.2487
C5	2.4963	1.5081	1.3597	2.8718		2.5291	3.6174	2.1507	3.9683	1.1001	3.5256	2.1505	2.1505
C6	2.4963	1.5081	2.8718	1.3597	2.5291		3.6174	3.9683	2.1507	3.5256	1.1001	2.1505	2.1505
O7	1.2369	4.2110	2.3915	2.3915	3.6174	3.6174		2.6350	2.6350	4.5195	4.5195	4.9680	4.9680
H8	2.2094	3.5280	1.0980	3.5117	2.1507	3.9683	2.6350		4.3978	2.4858	5.0684	4.1744	4.1744
H9	2.2094	3.5280	3.5117	1.0980	3.9683	2.1507	2.6350	4.3978		5.0684	2.4858	4.1744	4.1744
H10	3.4950	2.2349	2.1330	3.9716	1.1001	3.5256	4.5195	2.4858	5.0684		4.4363	2.5692	2.5692
H11	3.4950	2.2349	3.9716	2.1330	3.5256	1.1001	4.5195	5.0684	2.4858	4.4363		2.5692	2.5692
H12	3.7571	1.1113	3.2487	3.2487	2.1505	2.1505	4.9680	4.1744	4.1744	2.5692	2.5692		1.7605
H13	3.7571	1.1113	3.2487	3.2487	2.1505	2.1505	4.9680	4.1744	4.1744	2.5692	2.5692	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.053	C1	C3	H8	116.197
C1	C4	C6	122.053	C1	C4	H9	116.197
C2	C5	C3	123.038	C2	C5	H10	117.074
C2	C6	C4	123.038	C2	C6	H11	117.074
C3	C1	C4	115.856	C3	C1	O7	122.072
C3	C5	H10	119.889	C4	C1	O7	122.072
C4	C6	H11	119.889	C5	C2	C6	113.963
C5	C2	H12	109.429	C5	C2	H13	109.429
C5	C3	H8	121.750	C6	C2	H12	109.429
C6	C2	H13	109.429	C6	C4	H9	121.750
H12	C2	H13	104.755

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

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

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