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	hartrees
Energy at 0K	-302.105425
Energy at 298.15K	-302.111596
HF Energy	-301.688460
Nuclear repulsion energy	261.830613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3061	0.26
2	A₁	3487	3041	6.57
3	A₁	3365	2934	1.20
4	A₁	1813	1581	13.67
5	A₁	1694	1477	1.02
6	A₁	1685	1469	1.09
7	A₁	1528	1332	0.00
8	A₁	1280	1116	0.25
9	A₁	996	868	0.18
10	A₁	949	828	0.34
11	A₁	781	681	2.77
12	A₁	503	439	0.01
13	A₂	1337	1166	0.00
14	A₂	1081	943	0.00
15	A₂	768	670	0.00
16	A₂	386	337	0.00
17	B₁	3459	3016	0.90
18	B₁	1087	947	0.01
19	B₁	1065	929	1.39
20	B₁	847	738	20.78
21	B₁	593	517	6.37
22	B₁	294	257	0.58
23	B₁	98	86	0.22
24	B₂	3510	3060	0.89
25	B₂	3487	3040	0.94
26	B₂	1772	1545	0.50
27	B₂	1540	1343	1.37
28	B₂	1510	1316	11.64
29	B₂	1330	1159	38.09
30	B₂	1219	1063	9.56
31	B₂	1073	936	2.47
32	B₂	602	525	0.26
33	B₂	438	381	6.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.150
C2	0.000	0.000	-1.879
C3	0.000	1.288	0.323
C4	0.000	-1.288	0.323
C5	0.000	1.284	-1.032
C6	0.000	-1.284	-1.032
O7	0.000	0.000	2.424
H8	0.000	2.237	0.882
H9	0.000	-2.237	0.882
H10	0.000	2.236	-1.589
H11	0.000	-2.236	-1.589
H12	0.886	0.000	-2.549
H13	-0.886	0.000	-2.549

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		3.0292	1.5307	1.5307	2.5322	2.5322	1.2740	2.2534	2.2534	3.5363	3.5363	3.8041	3.8041
C2	3.0292		2.5511	2.5511	1.5381	1.5381	4.3032	3.5541	3.5541	2.2549	2.2549	1.1112	1.1112
C3	1.5307	2.5511		2.5760	1.3554	2.9074	2.4644	1.1020	3.5696	2.1346	4.0097	3.2703	3.2703
C4	1.5307	2.5511	2.5760		2.9074	1.3554	2.4644	3.5696	1.1020	4.0097	2.1346	3.2703	3.2703
C5	2.5322	1.5381	1.3554	2.9074		2.5682	3.6873	2.1390	4.0084	1.1031	3.5641	2.1761	2.1761
C6	2.5322	1.5381	2.9074	1.3554	2.5682		3.6873	4.0084	2.1390	3.5641	1.1031	2.1761	2.1761
O7	1.2740	4.3032	2.4644	2.4644	3.6873	3.6873		2.7172	2.7172	4.5945	4.5945	5.0518	5.0518
H8	2.2534	3.5541	1.1020	3.5696	2.1390	4.0084	2.7172		4.4749	2.4718	5.1111	4.1915	4.1915
H9	2.2534	3.5541	3.5696	1.1020	4.0084	2.1390	2.7172	4.4749		5.1111	2.4718	4.1915	4.1915
H10	3.5363	2.2549	2.1346	4.0097	1.1031	3.5641	4.5945	2.4718	5.1111		4.4724	2.5899	2.5899
H11	3.5363	2.2549	4.0097	2.1346	3.5641	1.1031	4.5945	5.1111	2.4718	4.4724		2.5899	2.5899
H12	3.8041	1.1112	3.2703	3.2703	2.1761	2.1761	5.0518	4.1915	4.1915	2.5899	2.5899		1.7725
H13	3.8041	1.1112	3.2703	3.2703	2.1761	2.1761	5.0518	4.1915	4.1915	2.5899	2.5899	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.542	C1	C3	H8	116.791
C1	C4	C6	122.542	C1	C4	H9	116.791
C2	C5	C3	123.566	C2	C5	H10	116.268
C2	C6	C4	123.566	C2	C6	H11	116.268
C3	C1	C4	114.586	C3	C1	O7	122.707
C3	C5	H10	120.166	C4	C1	O7	122.707
C4	C6	H11	120.166	C5	C2	C6	113.199
C5	C2	H12	109.393	C5	C2	H13	109.393
C5	C3	H8	120.667	C6	C2	H12	109.393
C6	C2	H13	109.393	C6	C4	H9	120.667
H12	C2	H13	105.805

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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