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	hartrees
Energy at 0K	-306.818651
Energy at 298.15K	-306.825250
HF Energy	-305.645293
Nuclear repulsion energy	269.276635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3070	0.00
2	A₁	3197	3035	3.66
3	A₁	3044	2890	5.39
4	A₁	1726	1639	159.16
5	A₁	1675	1590	16.69
6	A₁	1438	1366	17.37
7	A₁	1416	1345	4.40
8	A₁	1188	1128	5.41
9	A₁	963	915	4.56
10	A₁	899	854	10.19
11	A₁	782	742	2.23
12	A₁	498	473	1.72
13	A₂	1211	1150	0.00
14	A₂	1008	957	0.00
15	A₂	751	714	0.00
16	A₂	357	339	0.00
17	B₁	3072	2917	2.96
18	B₁	1019	968	0.68
19	B₁	951	903	25.13
20	B₁	849	806	32.80
21	B₁	573	544	22.30
22	B₁	308	293	2.38
23	B₁	120	114	0.89
24	B₂	3233	3070	9.68
25	B₂	3196	3035	9.73
26	B₂	1657	1573	3.98
27	B₂	1438	1365	40.63
28	B₂	1386	1316	0.77
29	B₂	1281	1217	21.58
30	B₂	1141	1083	5.62
31	B₂	1009	958	5.45
32	B₂	573	544	0.83
33	B₂	448	425	13.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.819
C3	0.000	1.250	0.332
C4	0.000	-1.250	0.332
C5	0.000	1.251	-1.011
C6	0.000	-1.251	-1.011
O7	0.000	0.000	2.337
H8	0.000	2.170	0.899
H9	0.000	-2.170	0.899
H10	0.000	2.191	-1.550
H11	0.000	-2.191	-1.550
H12	0.866	0.000	-2.491
H13	-0.866	0.000	-2.491

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9279	1.4719	1.4719	2.4613	2.4613	1.2288	2.1803	2.1803	3.4448	3.4448	3.7021	3.7021
C2	2.9279		2.4876	2.4876	1.4888	1.4888	4.1566	3.4786	3.4786	2.2070	2.2070	1.0958	1.0958
C3	1.4719	2.4876		2.5000	1.3428	2.8383	2.3635	1.0814	3.4671	2.1035	3.9214	3.2059	3.2059
C4	1.4719	2.4876	2.5000		2.8383	1.3428	2.3635	3.4671	1.0814	3.9214	2.1035	3.2059	3.2059
C5	2.4613	1.4888	1.3428	2.8383		2.5010	3.5746	2.1205	3.9182	1.0834	3.4829	2.1219	2.1219
C6	2.4613	1.4888	2.8383	1.3428	2.5010		3.5746	3.9182	2.1205	3.4829	1.0834	2.1219	2.1219
O7	1.2288	4.1566	2.3635	2.3635	3.5746	3.5746		2.6035	2.6035	4.4621	4.4621	4.9052	4.9052
H8	2.1803	3.4786	1.0814	3.4671	2.1205	3.9182	2.6035		4.3406	2.4494	5.0016	4.1174	4.1174
H9	2.1803	3.4786	3.4671	1.0814	3.9182	2.1205	2.6035	4.3406		5.0016	2.4494	4.1174	4.1174
H10	3.4448	2.2070	2.1035	3.9214	1.0834	3.4829	4.4621	2.4494	5.0016		4.3810	2.5364	2.5364
H11	3.4448	2.2070	3.9214	2.1035	3.4829	1.0834	4.4621	5.0016	2.4494	4.3810		2.5364	2.5364
H12	3.7021	1.0958	3.2059	3.2059	2.1219	2.1219	4.9052	4.1174	4.1174	2.5364	2.5364		1.7318
H13	3.7021	1.0958	3.2059	3.2059	2.1219	2.1219	4.9052	4.1174	4.1174	2.5364	2.5364	1.7318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.890	C1	C3	H8	116.456
C1	C4	C6	121.890	C1	C4	H9	116.456
C2	C5	C3	122.844	C2	C5	H10	117.319
C2	C6	C4	122.844	C2	C6	H11	117.319
C3	C1	C4	116.263	C3	C1	O7	121.868
C3	C5	H10	119.837	C4	C1	O7	121.868
C4	C6	H11	119.837	C5	C2	C6	114.268
C5	C2	H12	109.425	C5	C2	H13	109.425
C5	C3	H8	121.654	C6	C2	H12	109.425
C6	C2	H13	109.425	C6	C4	H9	121.654
H12	C2	H13	104.410

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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