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	hartrees
Energy at 0K	-306.064651
Energy at 298.15K	-306.070987
HF Energy	-305.439054
Nuclear repulsion energy	262.746417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3200	3082	0.20
2	A₁	3161	3045	9.28
3	A₁	3005	2894	15.48
4	A₁	1662	1600	40.14
5	A₁	1547	1490	55.56
6	A₁	1492	1437	18.23
7	A₁	1411	1359	0.19
8	A₁	1216	1171	5.50
9	A₁	957	921	2.06
10	A₁	868	836	9.05
11	A₁	752	724	2.31
12	A₁	494	476	1.26
13	A₂	1208	1163	0.00
14	A₂	936	901	0.00
15	A₂	720	694	0.00
16	A₂	350	337	0.00
17	B₁	3044	2931	16.01
18	B₁	996	959	13.92
19	B₁	933	899	5.84
20	B₁	803	773	65.75
21	B₁	543	523	31.18
22	B₁	272	262	1.70
23	B₁	92	88	1.45
24	B₂	3197	3079	42.88
25	B₂	3161	3044	15.51
26	B₂	1616	1556	4.95
27	B₂	1419	1366	22.40
28	B₂	1391	1340	3.30
29	B₂	1304	1255	29.09
30	B₂	1160	1118	13.39
31	B₂	989	953	10.59
32	B₂	577	556	1.15
33	B₂	434	418	13.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.124
C2	0.000	0.000	-1.871
C3	0.000	1.278	0.339
C4	0.000	-1.278	0.339
C5	0.000	1.282	-1.036
C6	0.000	-1.282	-1.036
O7	0.000	0.000	2.408
H8	0.000	2.209	0.917
H9	0.000	-2.209	0.917
H10	0.000	2.233	-1.582
H11	0.000	-2.233	-1.582
H12	0.885	0.000	-2.541
H13	-0.885	0.000	-2.541

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9959	1.5005	1.5005	2.5122	2.5122	1.2837	2.2184	2.2184	3.5088	3.5088	3.7710	3.7710
C2	2.9959		2.5533	2.5533	1.5298	1.5298	4.2796	3.5570	3.5570	2.2521	2.2521	1.1101	1.1101
C3	1.5005	2.5533		2.5567	1.3750	2.9060	2.4324	1.0952	3.5346	2.1450	4.0027	3.2730	3.2730
C4	1.5005	2.5533	2.5567		2.9060	1.3750	2.4324	3.5346	1.0952	4.0027	2.1450	3.2730	3.2730
C5	2.5122	1.5298	1.3750	2.9060		2.5634	3.6751	2.1618	3.9996	1.0970	3.5572	2.1660	2.1660
C6	2.5122	1.5298	2.9060	1.3750	2.5634		3.6751	3.9996	2.1618	3.5572	1.0970	2.1660	2.1660
O7	1.2837	4.2796	2.4324	2.4324	3.6751	3.6751		2.6651	2.6651	4.5726	4.5726	5.0279	5.0279
H8	2.2184	3.5570	1.0952	3.5346	2.1618	3.9996	2.6651		4.4174	2.4987	5.0966	4.1975	4.1975
H9	2.2184	3.5570	3.5346	1.0952	3.9996	2.1618	2.6651	4.4174		5.0966	2.4987	4.1975	4.1975
H10	3.5088	2.2521	2.1450	4.0027	1.0970	3.5572	4.5726	2.4987	5.0966		4.4668	2.5869	2.5869
H11	3.5088	2.2521	4.0027	2.1450	3.5572	1.0970	4.5726	5.0966	2.4987	4.4668		2.5869	2.5869
H12	3.7710	1.1101	3.2730	3.2730	2.1660	2.1660	5.0279	4.1975	4.1975	2.5869	2.5869		1.7707
H13	3.7710	1.1101	3.2730	3.2730	2.1660	2.1660	5.0279	4.1975	4.1975	2.5869	2.5869	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.712	C1	C3	H8	116.578
C1	C4	C6	121.712	C1	C4	H9	116.578
C2	C5	C3	122.951	C2	C5	H10	117.084
C2	C6	C4	122.951	C2	C6	H11	117.084
C3	C1	C4	116.853	C3	C1	O7	121.573
C3	C5	H10	119.966	C4	C1	O7	121.573
C4	C6	H11	119.966	C5	C2	C6	113.821
C5	C2	H12	109.231	C5	C2	H13	109.231
C5	C3	H8	121.709	C6	C2	H12	109.231
C6	C2	H13	109.231	C6	C4	H9	121.709
H12	C2	H13	105.784

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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