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	hartrees
Energy at 0K	-306.498050
Energy at 298.15K	-306.504565
HF Energy	-305.537756
Nuclear repulsion energy	268.524683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3064	0.04
2	A₁	3217	3031	4.35
3	A₁	3063	2886	5.93
4	A₁	1760	1659	129.68
5	A₁	1701	1603	16.09
6	A₁	1502	1415	15.85
7	A₁	1446	1363	2.27
8	A₁	1224	1153	4.31
9	A₁	979	923	3.46
10	A₁	912	859	8.84
11	A₁	791	746	1.83
12	A₁	506	477	1.70
13	A₂	1234	1163	0.00
14	A₂	983	926	0.00
15	A₂	753	710	0.00
16	A₂	350	329	0.00
17	B₁	3094	2915	5.76
18	B₁	1011	953	9.46
19	B₁	969	913	6.95
20	B₁	821	774	52.35
21	B₁	570	538	17.53
22	B₁	274	259	2.80
23	B₁	117	110	0.98
24	B₂	3251	3063	11.91
25	B₂	3216	3031	13.82
26	B₂	1689	1591	4.70
27	B₂	1464	1379	40.45
28	B₂	1425	1342	0.55
29	B₂	1316	1240	23.00
30	B₂	1175	1107	8.46
31	B₂	1026	967	6.21
32	B₂	583	549	0.68
33	B₂	452	426	15.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.825
C3	0.000	1.253	0.333
C4	0.000	-1.253	0.333
C5	0.000	1.253	-1.013
C6	0.000	-1.253	-1.013
O7	0.000	0.000	2.345
H8	0.000	2.175	0.907
H9	0.000	-2.175	0.907
H10	0.000	2.196	-1.556
H11	0.000	-2.196	-1.556
H12	0.869	0.000	-2.500
H13	-0.869	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9325	1.4734	1.4734	2.4630	2.4630	1.2371	2.1844	2.1844	3.4527	3.4527	3.7110	3.7110
C2	2.9325		2.4947	2.4947	1.4932	1.4932	4.1695	3.4920	3.4920	2.2126	2.2126	1.1008	1.1008
C3	1.4734	2.4947		2.5059	1.3452	2.8443	2.3705	1.0866	3.4760	2.1113	3.9326	3.2170	3.2170
C4	1.4734	2.4947	2.5059		2.8443	1.3452	2.3705	3.4760	1.0866	3.9326	2.1113	3.2170	3.2170
C5	2.4630	1.4932	1.3452	2.8443		2.5061	3.5837	2.1298	3.9292	1.0887	3.4919	2.1303	2.1303
C6	2.4630	1.4932	2.8443	1.3452	2.5061		3.5837	3.9292	2.1298	3.4919	1.0887	2.1303	2.1303
O7	1.2371	4.1695	2.3705	2.3705	3.5837	3.5837		2.6073	2.6073	4.4769	4.4769	4.9222	4.9222
H8	2.1844	3.4920	1.0866	3.4760	2.1298	3.9292	2.6073		4.3503	2.4636	5.0178	4.1347	4.1347
H9	2.1844	3.4920	3.4760	1.0866	3.9292	2.1298	2.6073	4.3503		5.0178	2.4636	4.1347	4.1347
H10	3.4527	2.2126	2.1113	3.9326	1.0887	3.4919	4.4769	2.4636	5.0178		4.3925	2.5436	2.5436
H11	3.4527	2.2126	3.9326	2.1113	3.4919	1.0887	4.4769	5.0178	2.4636	4.3925		2.5436	2.5436
H12	3.7110	1.1008	3.2170	3.2170	2.1303	2.1303	4.9222	4.1347	4.1347	2.5436	2.5436		1.7386
H13	3.7110	1.1008	3.2170	3.2170	2.1303	2.1303	4.9222	4.1347	4.1347	2.5436	2.5436	1.7386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.750	C1	C3	H8	116.327
C1	C4	C6	121.750	C1	C4	H9	116.327
C2	C5	C3	122.940	C2	C5	H10	117.094
C2	C6	C4	122.940	C2	C6	H11	117.094
C3	C1	C4	116.509	C3	C1	O7	121.745
C3	C5	H10	119.965	C4	C1	O7	121.745
C4	C6	H11	119.965	C5	C2	C6	114.111
C5	C2	H12	109.489	C5	C2	H13	109.489
C5	C3	H8	121.923	C6	C2	H12	109.489
C6	C2	H13	109.489	C6	C4	H9	121.923
H12	C2	H13	104.318

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

using model chemistry: MP2=FULL/6-31G*

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: MP2=FULL/6-31G*

States and conformations

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