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	hartrees
Energy at 0K	-305.324219
Energy at 298.15K	-305.330940
HF Energy	-305.098793
Nuclear repulsion energy	267.235135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3078	0.22
2	A₁	3193	3040	5.22
3	A₁	3039	2893	5.20
4	A₁	1715	1633	64.54
5	A₁	1648	1569	66.07
6	A₁	1518	1445	16.05
7	A₁	1453	1383	1.00
8	A₁	1249	1189	6.36
9	A₁	982	935	4.49
10	A₁	869	827	6.63
11	A₁	757	721	1.74
12	A₁	519	495	2.05
13	A₂	1274	1213	0.00
14	A₂	1055	1004	0.00
15	A₂	777	740	0.00
16	A₂	377	359	0.00
17	B₁	3056	2910	5.77
18	B₁	1063	1012	1.45
19	B₁	989	942	25.18
20	B₁	893	850	43.07
21	B₁	602	573	35.82
22	B₁	327	311	2.05
23	B₁	132	125	0.35
24	B₂	3231	3076	16.84
25	B₂	3192	3038	12.58
26	B₂	1665	1585	4.64
27	B₂	1439	1370	13.19
28	B₂	1391	1324	5.10
29	B₂	1294	1232	26.67
30	B₂	1170	1114	26.56
31	B₂	991	943	11.91
32	B₂	591	562	2.07
33	B₂	441	420	11.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.120
C2	0.000	0.000	-1.843
C3	0.000	1.252	0.326
C4	0.000	-1.252	0.326
C5	0.000	1.261	-1.016
C6	0.000	-1.261	-1.016
O7	0.000	0.000	2.370
H8	0.000	2.171	0.897
H9	0.000	-2.171	0.897
H10	0.000	2.200	-1.560
H11	0.000	-2.200	-1.560
H12	0.877	0.000	-2.507
H13	-0.877	0.000	-2.507

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9628	1.4823	1.4823	2.4800	2.4800	1.2504	2.1823	2.1823	3.4672	3.4672	3.7318	3.7318
C2	2.9628		2.5038	2.5038	1.5080	1.5080	4.2132	3.4961	3.4961	2.2177	2.2177	1.1002	1.1002
C3	1.4823	2.5038		2.5030	1.3414	2.8480	2.3972	1.0827	3.4699	2.1108	3.9328	3.2190	3.2190
C4	1.4823	2.5038	2.5030		2.8480	1.3414	2.3972	3.4699	1.0827	3.9328	2.1108	3.2190	3.2190
C5	2.4800	1.5080	1.3414	2.8480		2.5217	3.6130	2.1185	3.9290	1.0853	3.5030	2.1410	2.1410
C6	2.4800	1.5080	2.8480	1.3414	2.5217		3.6130	3.9290	2.1185	3.5030	1.0853	2.1410	2.1410
O7	1.2504	4.2132	2.3972	2.3972	3.6130	3.6130		2.6234	2.6234	4.5041	4.5041	4.9559	4.9559
H8	2.1823	3.4961	1.0827	3.4699	2.1185	3.9290	2.6234		4.3419	2.4578	5.0142	4.1322	4.1322
H9	2.1823	3.4961	3.4699	1.0827	3.9290	2.1185	2.6234	4.3419		5.0142	2.4578	4.1322	4.1322
H10	3.4672	2.2177	2.1108	3.9328	1.0853	3.5030	4.5041	2.4578	5.0142		4.3992	2.5504	2.5504
H11	3.4672	2.2177	3.9328	2.1108	3.5030	1.0853	4.5041	5.0142	2.4578	4.3992		2.5504	2.5504
H12	3.7318	1.1002	3.2190	3.2190	2.1410	2.1410	4.9559	4.1322	4.1322	2.5504	2.5504		1.7538
H13	3.7318	1.1002	3.2190	3.2190	2.1410	2.1410	4.9559	4.1322	4.1322	2.5504	2.5504	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.797	C1	C3	H8	115.727
C1	C4	C6	122.797	C1	C4	H9	115.727
C2	C5	C3	122.872	C2	C5	H10	116.612
C2	C6	C4	122.872	C2	C6	H11	116.612
C3	C1	C4	115.202	C3	C1	O7	122.399
C3	C5	H10	120.517	C4	C1	O7	122.399
C4	C6	H11	120.517	C5	C2	C6	113.461
C5	C2	H12	109.349	C5	C2	H13	109.349
C5	C3	H8	121.476	C6	C2	H12	109.349
C6	C2	H13	109.349	C6	C4	H9	121.476
H12	C2	H13	105.692

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

using model chemistry: B2PLYP=FULL/3-21G

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: B2PLYP=FULL/3-21G

States and conformations

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