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	hartrees
Energy at 0K	-306.686884
Energy at 298.15K
HF Energy	-305.636294
Nuclear repulsion energy	268.763414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3087	0.11
2	A₁	3197	3052	7.16
3	A₁	3048	2909	14.25
4	A₁	1789	1707	250.22
5	A₁	1721	1642	10.62
6	A₁	1476	1409	10.44
7	A₁	1437	1371	1.67
8	A₁	1212	1157	5.63
9	A₁	965	921	2.90
10	A₁	892	852	5.81
11	A₁	774	739	3.37
12	A₁	504	481	1.94
13	A₂	1202	1147	0.00
14	A₂	895	854	0.00
15	A₂	709	677	0.00
16	A₂	283	270	0.00
17	B₁	3071	2931	8.89
18	B₁	979	935	26.19
19	B₁	911	869	1.05
20	B₁	670	639	60.86
21	B₁	491	468	1.28
22	B₁	100	96	0.35
23	B₁	319i	305i	0.48
24	B₂	3233	3085	15.99
25	B₂	3196	3051	13.81
26	B₂	1696	1618	0.92
27	B₂	1443	1378	29.51
28	B₂	1414	1349	3.89
29	B₂	1298	1238	28.53
30	B₂	1160	1107	9.24
31	B₂	1006	960	4.88
32	B₂	578	552	0.41
33	B₂	458	437	13.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.824
C3	0.000	1.260	0.330
C4	0.000	-1.260	0.330
C5	0.000	1.258	-1.007
C6	0.000	-1.258	-1.007
O7	0.000	0.000	2.333
H8	0.000	2.179	0.904
H9	0.000	-2.179	0.904
H10	0.000	2.196	-1.553
H11	0.000	-2.196	-1.553
H12	0.872	0.000	-2.489
H13	-0.872	0.000	-2.489

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9376	1.4835	1.4835	2.4658	2.4658	1.2195	2.1887	2.1887	3.4541	3.4541	3.7068	3.7068
C2	2.9376		2.4959	2.4959	1.4996	1.4996	4.1571	3.4913	3.4913	2.2124	2.2124	1.0969	1.0969
C3	1.4835	2.4959		2.5200	1.3379	2.8511	2.3659	1.0830	3.4861	2.1030	3.9356	3.2092	3.2092
C4	1.4835	2.4959	2.5200		2.8511	1.3379	2.3659	3.4861	1.0830	3.9356	2.1030	3.2092	3.2092
C5	2.4658	1.4996	1.3379	2.8511		2.5154	3.5693	2.1217	3.9322	1.0851	3.4962	2.1303	2.1303
C6	2.4658	1.4996	2.8511	1.3379	2.5154		3.5693	3.9322	2.1217	3.4962	1.0851	2.1303	2.1303
O7	1.2195	4.1571	2.3659	2.3659	3.5693	3.5693		2.6054	2.6054	4.4633	4.4633	4.9005	4.9005
H8	2.1887	3.4913	1.0830	3.4861	2.1217	3.9322	2.6054		4.3573	2.4570	5.0171	4.1257	4.1257
H9	2.1887	3.4913	3.4861	1.0830	3.9322	2.1217	2.6054	4.3573		5.0171	2.4570	4.1257	4.1257
H10	3.4541	2.2124	2.1030	3.9356	1.0851	3.4962	4.4633	2.4570	5.0171		4.3915	2.5414	2.5414
H11	3.4541	2.2124	3.9356	2.1030	3.4962	1.0851	4.4633	5.0171	2.4570	4.3915		2.5414	2.5414
H12	3.7068	1.0969	3.2092	3.2092	2.1303	2.1303	4.9005	4.1257	4.1257	2.5414	2.5414		1.7444
H13	3.7068	1.0969	3.2092	3.2092	2.1303	2.1303	4.9005	4.1257	4.1257	2.5414	2.5414	1.7444

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.761	C1	C3	H8	116.160
C1	C4	C6	121.761	C1	C4	H9	116.160
C2	C5	C3	123.097	C2	C5	H10	116.825
C2	C6	C4	123.097	C2	C6	H11	116.825
C3	C1	C4	116.281	C3	C1	O7	121.860
C3	C5	H10	120.078	C4	C1	O7	121.860
C4	C6	H11	120.078	C5	C2	C6	114.004
C5	C2	H12	109.284	C5	C2	H13	109.284
C5	C3	H8	122.079	C6	C2	H12	109.284
C6	C2	H13	109.284	C6	C4	H9	122.079
H12	C2	H13	105.340

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

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

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