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	hartrees
Energy at 0K	-306.576104
Energy at 298.15K	-306.582719
HF Energy	-305.564466
Nuclear repulsion energy	267.386917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3065	0.32
2	A₁	3223	3031	5.18
3	A₁	3067	2884	12.62
4	A₁	1857	1746	219.40
5	A₁	1747	1643	0.01
6	A₁	1450	1364	9.28
7	A₁	1424	1339	4.03
8	A₁	1194	1122	4.27
9	A₁	965	908	3.52
10	A₁	901	847	7.29
11	A₁	785	738	1.58
12	A₁	503	473	1.79
13	A₂	1216	1144	0.00
14	A₂	1014	954	0.00
15	A₂	759	714	0.00
16	A₂	358	337	0.00
17	B₁	3099	2914	8.98
18	B₁	1023	962	1.23
19	B₁	965	908	23.27
20	B₁	854	803	35.15
21	B₁	580	545	18.46
22	B₁	295	277	2.71
23	B₁	123	116	0.91
24	B₂	3258	3063	14.67
25	B₂	3222	3030	12.48
26	B₂	1720	1617	2.03
27	B₂	1453	1366	38.50
28	B₂	1401	1317	4.30
29	B₂	1286	1209	22.36
30	B₂	1147	1078	6.89
31	B₂	1011	950	4.83
32	B₂	579	545	0.22
33	B₂	455	428	14.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.124
C2	0.000	0.000	-1.834
C3	0.000	1.264	0.335
C4	0.000	-1.264	0.335
C5	0.000	1.263	-1.014
C6	0.000	-1.263	-1.014
O7	0.000	0.000	2.341
H8	0.000	2.192	0.912
H9	0.000	-2.192	0.912
H10	0.000	2.211	-1.562
H11	0.000	-2.211	-1.562
H12	0.877	0.000	-2.510
H13	-0.877	0.000	-2.510

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9585	1.4905	1.4905	2.4830	2.4830	1.2173	2.2027	2.2027	3.4789	3.4789	3.7380	3.7380
C2	2.9585		2.5110	2.5110	1.5057	1.5057	4.1758	3.5146	3.5146	2.2277	2.2277	1.1069	1.1069
C3	1.4905	2.5110		2.5289	1.3490	2.8646	2.3716	1.0930	3.5049	2.1200	3.9594	3.2342	3.2342
C4	1.4905	2.5110	2.5289		2.8646	1.3490	2.3716	3.5049	1.0930	3.9594	2.1200	3.2342	3.2342
C5	2.4830	1.5057	1.3490	2.8646		2.5252	3.5851	2.1392	3.9559	1.0953	3.5165	2.1448	2.1448
C6	2.4830	1.5057	2.8646	1.3490	2.5252		3.5851	3.9559	2.1392	3.5165	1.0953	2.1448	2.1448
O7	1.2173	4.1758	2.3716	2.3716	3.5851	3.5851		2.6170	2.6170	4.4860	4.4860	4.9296	4.9296
H8	2.2027	3.5146	1.0930	3.5049	2.1392	3.9559	2.6170		4.3850	2.4745	5.0510	4.1577	4.1577
H9	2.2027	3.5146	3.5049	1.0930	3.9559	2.1392	2.6170	4.3850		5.0510	2.4745	4.1577	4.1577
H10	3.4789	2.2277	2.1200	3.9594	1.0953	3.5165	4.4860	2.4745	5.0510		4.4219	2.5604	2.5604
H11	3.4789	2.2277	3.9594	2.1200	3.5165	1.0953	4.4860	5.0510	2.4745	4.4219		2.5604	2.5604
H12	3.7380	1.1069	3.2342	3.2342	2.1448	2.1448	4.9296	4.1577	4.1577	2.5604	2.5604		1.7544
H13	3.7380	1.1069	3.2342	3.2342	2.1448	2.1448	4.9296	4.1577	4.1577	2.5604	2.5604	1.7544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.887	C1	C3	H8	116.142
C1	C4	C6	121.887	C1	C4	H9	116.142
C2	C5	C3	123.094	C2	C5	H10	116.965
C2	C6	C4	123.094	C2	C6	H11	116.965
C3	C1	C4	116.068	C3	C1	O7	121.966
C3	C5	H10	119.940	C4	C1	O7	121.966
C4	C6	H11	119.940	C5	C2	C6	113.970
C5	C2	H12	109.410	C5	C2	H13	109.410
C5	C3	H8	121.971	C6	C2	H12	109.410
C6	C2	H13	109.410	C6	C4	H9	121.971
H12	C2	H13	104.830

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

using model chemistry: MP3=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: MP3=FULL/cc-pVDZ

States and conformations

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