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	hartrees
Energy at 0K	-306.646802
Energy at 298.15K
HF Energy	-305.634840
Nuclear repulsion energy	268.966295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3073	0.00
2	A₁	3206	3039	4.57
3	A₁	3056	2897	7.55
4	A₁	1723	1633	147.49
5	A₁	1673	1586	32.50
6	A₁	1452	1376	17.37
7	A₁	1426	1352	2.38
8	A₁	1204	1141	5.78
9	A₁	957	907	3.37
10	A₁	897	851	9.31
11	A₁	779	738	2.97
12	A₁	502	476	1.72
13	A₂	1181	1119	0.00
14	A₂	868	823	0.00
15	A₂	701	664	0.00
16	A₂	255	242	0.00
17	B₁	3086	2925	4.29
18	B₁	957	907	26.21
19	B₁	902	855	1.74
20	B₁	647	613	60.84
21	B₁	459	435	1.01
22	B₁	88	83	0.20
23	B₁	402i	381i	0.45
24	B₂	3240	3071	12.95
25	B₂	3206	3039	11.57
26	B₂	1660	1573	2.88
27	B₂	1437	1362	36.97
28	B₂	1399	1326	1.68
29	B₂	1291	1224	24.91
30	B₂	1153	1093	8.68
31	B₂	1009	956	5.50
32	B₂	574	544	0.90
33	B₂	451	428	12.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.821
C3	0.000	1.252	0.331
C4	0.000	-1.252	0.331
C5	0.000	1.253	-1.011
C6	0.000	-1.253	-1.011
O7	0.000	0.000	2.340
H8	0.000	2.173	0.901
H9	0.000	-2.173	0.901
H10	0.000	2.193	-1.553
H11	0.000	-2.193	-1.553
H12	0.870	0.000	-2.488
H13	-0.870	0.000	-2.488

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9298	1.4743	1.4743	2.4631	2.4631	1.2307	2.1834	2.1834	3.4492	3.4492	3.7011	3.7011
C2	2.9298		2.4896	2.4896	1.4917	1.4917	4.1605	3.4828	3.4828	2.2096	2.2096	1.0968	1.0968
C3	1.4743	2.4896		2.5045	1.3424	2.8424	2.3672	1.0832	3.4728	2.1058	3.9270	3.2053	3.2053
C4	1.4743	2.4896	2.5045		2.8424	1.3424	2.3672	3.4728	1.0832	3.9270	2.1058	3.2053	3.2053
C5	2.4631	1.4917	1.3424	2.8424		2.5062	3.5778	2.1221	3.9240	1.0850	3.4887	2.1234	2.1234
C6	2.4631	1.4917	2.8424	1.3424	2.5062		3.5778	3.9240	2.1221	3.4887	1.0850	2.1234	2.1234
O7	1.2307	4.1605	2.3672	2.3672	3.5778	3.5778		2.6067	2.6067	4.4680	4.4680	4.9059	4.9059
H8	2.1834	3.4828	1.0832	3.4728	2.1221	3.9240	2.6067		4.3469	2.4537	5.0089	4.1191	4.1191
H9	2.1834	3.4828	3.4728	1.0832	3.9240	2.1221	2.6067	4.3469		5.0089	2.4537	4.1191	4.1191
H10	3.4492	2.2096	2.1058	3.9270	1.0850	3.4887	4.4680	2.4537	5.0089		4.3867	2.5383	2.5383
H11	3.4492	2.2096	3.9270	2.1058	3.4887	1.0850	4.4680	5.0089	2.4537	4.3867		2.5383	2.5383
H12	3.7011	1.0968	3.2053	3.2053	2.1234	2.1234	4.9059	4.1191	4.1191	2.5383	2.5383		1.7404
H13	3.7011	1.0968	3.2053	3.2053	2.1234	2.1234	4.9059	4.1191	4.1191	2.5383	2.5383	1.7404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.890	C1	C3	H8	116.409
C1	C4	C6	121.890	C1	C4	H9	116.409
C2	C5	C3	122.819	C2	C5	H10	117.210
C2	C6	C4	122.819	C2	C6	H11	117.210
C3	C1	C4	116.291	C3	C1	O7	121.855
C3	C5	H10	119.971	C4	C1	O7	121.855
C4	C6	H11	119.971	C5	C2	C6	114.290
C5	C2	H12	109.282	C5	C2	H13	109.282
C5	C3	H8	121.700	C6	C2	H12	109.282
C6	C2	H13	109.282	C6	C4	H9	121.700
H12	C2	H13	105.014

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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