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	hartrees
Energy at 0K	-306.587773
Energy at 298.15K	-306.594355
HF Energy	-305.563554
Nuclear repulsion energy	266.965769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3234	0.33
2	A₁	3196	3196	6.97
3	A₁	3046	3046	15.50
4	A₁	1814	1814	220.84
5	A₁	1729	1729	3.15
6	A₁	1451	1451	8.44
7	A₁	1417	1417	2.85
8	A₁	1189	1189	4.53
9	A₁	961	961	3.37
10	A₁	898	898	6.01
11	A₁	778	778	1.92
12	A₁	499	499	1.64
13	A₂	1215	1215	0.00
14	A₂	1008	1008	0.00
15	A₂	756	756	0.00
16	A₂	356	356	0.00
17	B₁	3078	3078	10.28
18	B₁	1017	1017	1.49
19	B₁	964	964	21.72
20	B₁	850	850	36.03
21	B₁	579	579	17.31
22	B₁	292	292	2.35
23	B₁	121	121	0.88
24	B₂	3232	3232	15.79
25	B₂	3195	3195	13.30
26	B₂	1706	1706	1.68
27	B₂	1444	1444	36.00
28	B₂	1398	1398	5.06
29	B₂	1280	1280	21.80
30	B₂	1143	1143	7.35
31	B₂	1007	1007	5.18
32	B₂	574	574	0.26
33	B₂	451	451	14.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.125
C2	0.000	0.000	-1.838
C3	0.000	1.265	0.335
C4	0.000	-1.265	0.335
C5	0.000	1.263	-1.016
C6	0.000	-1.263	-1.016
O7	0.000	0.000	2.348
H8	0.000	2.195	0.913
H9	0.000	-2.195	0.913
H10	0.000	2.213	-1.565
H11	0.000	-2.213	-1.565
H12	0.879	0.000	-2.513
H13	-0.879	0.000	-2.513

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9635	1.4919	1.4919	2.4860	2.4860	1.2231	2.2052	2.2052	3.4833	3.4833	3.7434	3.7434
C2	2.9635		2.5142	2.5142	1.5066	1.5066	4.1867	3.5191	3.5191	2.2296	2.2296	1.1083	1.1083
C3	1.4919	2.5142		2.5301	1.3508	2.8659	2.3782	1.0948	3.5079	2.1227	3.9627	3.2379	3.2379
C4	1.4919	2.5142	2.5301		2.8659	1.3508	2.3782	3.5079	1.0948	3.9627	2.1227	3.2379	3.2379
C5	2.4860	1.5066	1.3508	2.8659		2.5251	3.5937	2.1423	3.9590	1.0972	3.5184	2.1467	2.1467
C6	2.4860	1.5066	2.8659	1.3508	2.5251		3.5937	3.9590	2.1423	3.5184	1.0972	2.1467	2.1467
O7	1.2231	4.1867	2.3782	2.3782	3.5937	3.5937		2.6228	2.6228	4.4955	4.4955	4.9407	4.9407
H8	2.2052	3.5191	1.0948	3.5079	2.1423	3.9590	2.6228		4.3897	2.4774	5.0561	4.1626	4.1626
H9	2.2052	3.5191	3.5079	1.0948	3.9590	2.1423	2.6228	4.3897		5.0561	2.4774	4.1626	4.1626
H10	3.4833	2.2296	2.1227	3.9627	1.0972	3.5184	4.4955	2.4774	5.0561		4.4256	2.5629	2.5629
H11	3.4833	2.2296	3.9627	2.1227	3.5184	1.0972	4.4955	5.0561	2.4774	4.4256		2.5629	2.5629
H12	3.7434	1.1083	3.2379	3.2379	2.1467	2.1467	4.9407	4.1626	4.1626	2.5629	2.5629		1.7577
H13	3.7434	1.1083	3.2379	3.2379	2.1467	2.1467	4.9407	4.1626	4.1626	2.5629	2.5629	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.901	C1	C3	H8	116.126
C1	C4	C6	121.901	C1	C4	H9	116.126
C2	C5	C3	123.174	C2	C5	H10	116.933
C2	C6	C4	123.174	C2	C6	H11	116.933
C3	C1	C4	115.985	C3	C1	O7	122.008
C3	C5	H10	119.893	C4	C1	O7	122.008
C4	C6	H11	119.893	C5	C2	C6	113.865
C5	C2	H12	109.416	C5	C2	H13	109.416
C5	C3	H8	121.973	C6	C2	H12	109.416
C6	C2	H13	109.416	C6	C4	H9	121.973
H12	C2	H13	104.928

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

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

States and conformations

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