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	hartrees
Energy at 0K	-307.179456
Energy at 298.15K	-307.186055
HF Energy	-306.839006
Nuclear repulsion energy	267.827343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3095	0.05
2	A₁	3183	3062	7.26
3	A₁	3018	2903	9.44
4	A₁	1711	1645	199.61
5	A₁	1666	1602	107.04
6	A₁	1423	1368	19.42
7	A₁	1406	1352	3.16
8	A₁	1185	1140	7.02
9	A₁	960	923	4.95
10	A₁	892	858	10.33
11	A₁	778	749	1.96
12	A₁	501	482	2.80
13	A₂	1196	1150	0.00
14	A₂	997	959	0.00
15	A₂	745	716	0.00
16	A₂	362	348	0.00
17	B₁	3038	2922	4.31
18	B₁	1010	971	0.28
19	B₁	942	906	30.34
20	B₁	851	818	28.52
21	B₁	571	550	23.76
22	B₁	310	298	2.32
23	B₁	122	118	1.12
24	B₂	3217	3094	13.64
25	B₂	3183	3061	12.15
26	B₂	1653	1590	3.43
27	B₂	1425	1371	35.51
28	B₂	1377	1324	1.47
29	B₂	1277	1228	23.91
30	B₂	1135	1092	5.79
31	B₂	998	960	5.55
32	B₂	575	553	1.18
33	B₂	450	433	13.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.828
C3	0.000	1.258	0.334
C4	0.000	-1.258	0.334
C5	0.000	1.258	-1.015
C6	0.000	-1.258	-1.015
O7	0.000	0.000	2.347
H8	0.000	2.184	0.910
H9	0.000	-2.184	0.910
H10	0.000	2.203	-1.562
H11	0.000	-2.203	-1.562
H12	0.872	0.000	-2.506
H13	-0.872	0.000	-2.506

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9403	1.4797	1.4797	2.4717	2.4717	1.2342	2.1937	2.1937	3.4654	3.4654	3.7225	3.7225
C2	2.9403		2.5014	2.5014	1.4972	1.4972	4.1745	3.5022	3.5022	2.2193	2.2193	1.1047	1.1047
C3	1.4797	2.5014		2.5166	1.3494	2.8549	2.3737	1.0904	3.4904	2.1187	3.9470	3.2267	3.2267
C4	1.4797	2.5014	2.5166		2.8549	1.3494	2.3737	3.4904	1.0904	3.9470	2.1187	3.2267	3.2267
C5	2.4717	1.4972	1.3494	2.8549		2.5151	3.5896	2.1366	3.9437	1.0925	3.5038	2.1365	2.1365
C6	2.4717	1.4972	2.8549	1.3494	2.5151		3.5896	3.9437	2.1366	3.5038	1.0925	2.1365	2.1365
O7	1.2342	4.1745	2.3737	2.3737	3.5896	3.5896		2.6146	2.6146	4.4871	4.4871	4.9309	4.9309
H8	2.1937	3.5022	1.0904	3.4904	2.1366	3.9437	2.6146		4.3686	2.4720	5.0360	4.1475	4.1475
H9	2.1937	3.5022	3.4904	1.0904	3.9437	2.1366	2.6146	4.3686		5.0360	2.4720	4.1475	4.1475
H10	3.4654	2.2193	2.1187	3.9470	1.0925	3.5038	4.4871	2.4720	5.0360		4.4066	2.5507	2.5507
H11	3.4654	2.2193	3.9470	2.1187	3.5038	1.0925	4.4871	5.0360	2.4720	4.4066		2.5507	2.5507
H12	3.7225	1.1047	3.2267	3.2267	2.1365	2.1365	4.9309	4.1475	4.1475	2.5507	2.5507		1.7432
H13	3.7225	1.1047	3.2267	3.2267	2.1365	2.1365	4.9309	4.1475	4.1475	2.5507	2.5507	1.7432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.711	C1	C3	H8	116.385
C1	C4	C6	121.711	C1	C4	H9	116.385
C2	C5	C3	122.896	C2	C5	H10	117.099
C2	C6	C4	122.896	C2	C6	H11	117.099
C3	C1	C4	116.512	C3	C1	O7	121.744
C3	C5	H10	120.005	C4	C1	O7	121.744
C4	C6	H11	120.005	C5	C2	C6	114.273
C5	C2	H12	109.475	C5	C2	H13	109.475
C5	C3	H8	121.904	C6	C2	H12	109.475
C6	C2	H13	109.475	C6	C4	H9	121.904
H12	C2	H13	104.182

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

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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