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	hartrees
Energy at 0K	-306.069180
Energy at 298.15K	-306.075645
HF Energy	-305.406322
Nuclear repulsion energy	265.091262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3049	0.00
2	A₁	3178	3019	8.64
3	A₁	3023	2872	10.12
4	A₁	1698	1614	33.80
5	A₁	1596	1516	39.21
6	A₁	1532	1455	11.83
7	A₁	1440	1368	0.21
8	A₁	1235	1173	3.77
9	A₁	983	934	3.00
10	A₁	887	843	7.26
11	A₁	774	735	1.71
12	A₁	509	483	1.40
13	A₂	1230	1169	0.00
14	A₂	962	914	0.00
15	A₂	737	700	0.00
16	A₂	350	332	0.00
17	B₁	3048	2896	11.87
18	B₁	1031	979	11.93
19	B₁	955	907	0.33
20	B₁	769	730	66.88
21	B₁	560	532	16.36
22	B₁	268	254	2.21
23	B₁	108	103	1.30
24	B₂	3207	3047	29.19
25	B₂	3176	3018	14.13
26	B₂	1651	1569	5.00
27	B₂	1446	1374	23.75
28	B₂	1401	1331	5.42
29	B₂	1316	1251	25.65
30	B₂	1186	1127	11.37
31	B₂	1010	959	7.43
32	B₂	591	561	1.04
33	B₂	446	423	13.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.855
C3	0.000	1.266	0.336
C4	0.000	-1.266	0.336
C5	0.000	1.269	-1.025
C6	0.000	-1.269	-1.025
O7	0.000	0.000	2.387
H8	0.000	2.192	0.912
H9	0.000	-2.192	0.912
H10	0.000	2.215	-1.571
H11	0.000	-2.215	-1.571
H12	0.877	0.000	-2.528
H13	-0.877	0.000	-2.528

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9676	1.4854	1.4854	2.4861	2.4861	1.2740	2.2008	2.2008	3.4795	3.4795	3.7454	3.7454
C2	2.9676		2.5297	2.5297	1.5161	1.5161	4.2416	3.5295	3.5295	2.2327	2.2327	1.1056	1.1056
C3	1.4854	2.5297		2.5315	1.3605	2.8767	2.4104	1.0906	3.5051	2.1295	3.9683	3.2517	3.2517
C4	1.4854	2.5297	2.5315		2.8767	1.3605	2.4104	3.5051	1.0906	3.9683	2.1295	3.2517	3.2517
C5	2.4861	1.5161	1.3605	2.8767		2.5378	3.6402	2.1454	3.9657	1.0919	3.5260	2.1539	2.1539
C6	2.4861	1.5161	2.8767	1.3605	2.5378		3.6402	3.9657	2.1454	3.5260	1.0919	2.1539	2.1539
O7	1.2740	4.2416	2.4104	2.4104	3.6402	3.6402		2.6417	2.6417	4.5352	4.5352	4.9930	4.9930
H8	2.2008	3.5295	1.0906	3.5051	2.1454	3.9657	2.6417		4.3832	2.4829	5.0575	4.1723	4.1723
H9	2.2008	3.5295	3.5051	1.0906	3.9657	2.1454	2.6417	4.3832		5.0575	2.4829	4.1723	4.1723
H10	3.4795	2.2327	2.1295	3.9683	1.0919	3.5260	4.5352	2.4829	5.0575		4.4291	2.5671	2.5671
H11	3.4795	2.2327	3.9683	2.1295	3.5260	1.0919	4.5352	5.0575	2.4829	4.4291		2.5671	2.5671
H12	3.7454	1.1056	3.2517	3.2517	2.1539	2.1539	4.9930	4.1723	4.1723	2.5671	2.5671		1.7531
H13	3.7454	1.1056	3.2517	3.2517	2.1539	2.1539	4.9930	4.1723	4.1723	2.5671	2.5671	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.689	C1	C3	H8	116.541
C1	C4	C6	121.689	C1	C4	H9	116.541
C2	C5	C3	123.048	C2	C5	H10	116.823
C2	C6	C4	123.048	C2	C6	H11	116.823
C3	C1	C4	116.889	C3	C1	O7	121.556
C3	C5	H10	120.130	C4	C1	O7	121.556
C4	C6	H11	120.130	C5	C2	C6	113.639
C5	C2	H12	109.484	C5	C2	H13	109.484
C5	C3	H8	121.770	C6	C2	H12	109.484
C6	C2	H13	109.484	C6	C4	H9	121.770
H12	C2	H13	104.900

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

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

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