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	hartrees
Energy at 0K	-306.408729
Energy at 298.15K	-306.415504
HF Energy	-305.602903
Nuclear repulsion energy	270.203406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3086	0.25
2	A₁	3284	3052	8.56
3	A₁	3135	2913	13.18
4	A₁	1909	1773	363.48
5	A₁	1810	1681	0.39
6	A₁	1533	1425	13.06
7	A₁	1487	1381	4.15
8	A₁	1253	1164	8.10
9	A₁	1007	936	3.40
10	A₁	926	860	6.53
11	A₁	806	749	2.24
12	A₁	523	486	2.71
13	A₂	1287	1196	0.00
14	A₂	1055	980	0.00
15	A₂	790	734	0.00
16	A₂	375	348	0.00
17	B₁	3158	2934	11.11
18	B₁	1074	998	5.65
19	B₁	1005	934	26.95
20	B₁	890	827	55.37
21	B₁	603	560	22.98
22	B₁	300	278	2.39
23	B₁	122	113	1.25
24	B₂	3319	3084	17.80
25	B₂	3284	3051	14.29
26	B₂	1779	1653	2.24
27	B₂	1506	1399	35.19
28	B₂	1468	1364	4.47
29	B₂	1344	1248	30.60
30	B₂	1202	1117	10.09
31	B₂	1043	969	7.15
32	B₂	601	558	0.29
33	B₂	474	440	17.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.815
C3	0.000	1.256	0.329
C4	0.000	-1.256	0.329
C5	0.000	1.253	-1.000
C6	0.000	-1.253	-1.000
O7	0.000	0.000	2.315
H8	0.000	2.171	0.900
H9	0.000	-2.171	0.900
H10	0.000	2.188	-1.542
H11	0.000	-2.188	-1.542
H12	0.865	0.000	-2.481
H13	-0.865	0.000	-2.481

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9266	1.4801	1.4801	2.4552	2.4552	1.2030	2.1813	2.1813	3.4392	3.4392	3.6957	3.6957
C2	2.9266		2.4847	2.4847	1.4946	1.4946	4.1296	3.4765	3.4765	2.2053	2.2053	1.0921	1.0921
C3	1.4801	2.4847		2.5123	1.3287	2.8391	2.3497	1.0787	3.4745	2.0898	3.9195	3.1974	3.1974
C4	1.4801	2.4847	2.5123		2.8391	1.3287	2.3497	3.4745	1.0787	3.9195	2.0898	3.1974	3.1974
C5	2.4552	1.4946	1.3287	2.8391		2.5057	3.5434	2.1105	3.9159	1.0809	3.4835	2.1243	2.1243
C6	2.4552	1.4946	2.8391	1.3287	2.5057		3.5434	3.9159	2.1105	3.4835	1.0809	2.1243	2.1243
O7	1.2030	4.1296	2.3497	2.3497	3.5434	3.5434		2.5911	2.5911	4.4338	4.4338	4.8734	4.8734
H8	2.1813	3.4765	1.0787	3.4745	2.1105	3.9159	2.5911		4.3421	2.4420	4.9967	4.1107	4.1107
H9	2.1813	3.4765	3.4745	1.0787	3.9159	2.1105	2.5911	4.3421		4.9967	2.4420	4.1107	4.1107
H10	3.4392	2.2053	2.0898	3.9195	1.0809	3.4835	4.4338	2.4420	4.9967		4.3766	2.5338	2.5338
H11	3.4392	2.2053	3.9195	2.0898	3.4835	1.0809	4.4338	4.9967	2.4420	4.3766		2.5338	2.5338
H12	3.6957	1.0921	3.1974	3.1974	2.1243	2.1243	4.8734	4.1107	4.1107	2.5338	2.5338		1.7305
H13	3.6957	1.0921	3.1974	3.1974	2.1243	2.1243	4.8734	4.1107	4.1107	2.5338	2.5338	1.7305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.787	C1	C3	H8	116.079
C1	C4	C6	121.787	C1	C4	H9	116.079
C2	C5	C3	123.189	C2	C5	H10	116.881
C2	C6	C4	123.189	C2	C6	H11	116.881
C3	C1	C4	116.140	C3	C1	O7	121.930
C3	C5	H10	119.930	C4	C1	O7	121.930
C4	C6	H11	119.930	C5	C2	C6	113.907
C5	C2	H12	109.434	C5	C2	H13	109.434
C5	C3	H8	122.133	C6	C2	H12	109.434
C6	C2	H13	109.434	C6	C4	H9	122.133
H12	C2	H13	104.801

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

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