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	hartrees
Energy at 0K	-302.108227
Energy at 298.15K	-302.114399
HF Energy	-301.688563
Nuclear repulsion energy	261.869636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3511	3121	0.26
2	A₁	3488	3100	6.56
3	A₁	3366	2992	1.19
4	A₁	1814	1612	13.66
5	A₁	1694	1506	1.03
6	A₁	1685	1498	1.08
7	A₁	1528	1359	0.00
8	A₁	1280	1138	0.25
9	A₁	996	885	0.18
10	A₁	949	844	0.34
11	A₁	781	694	2.76
12	A₁	503	447	0.01
13	A₂	1337	1189	0.00
14	A₂	1081	961	0.00
15	A₂	768	683	0.00
16	A₂	386	343	0.00
17	B₁	3460	3075	0.89
18	B₁	1087	966	0.01
19	B₁	1065	947	1.38
20	B₁	847	753	20.75
21	B₁	593	527	6.38
22	B₁	294	262	0.58
23	B₁	98	87	0.22
24	B₂	3510	3120	0.89
25	B₂	3487	3100	0.94
26	B₂	1773	1576	0.51
27	B₂	1540	1369	1.38
28	B₂	1510	1342	11.65
29	B₂	1330	1182	38.06
30	B₂	1220	1084	9.50
31	B₂	1074	954	2.47
32	B₂	602	536	0.26
33	B₂	438	389	6.38

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		3.0287	1.5304	1.5304	2.5318	2.5318	1.2740	2.2531	2.2531	3.5358	3.5358	3.8036	3.8036
C2	3.0287		2.5507	2.5507	1.5378	1.5378	4.3026	3.5536	3.5536	2.2545	2.2545	1.1111	1.1111
C3	1.5304	2.5507		2.5755	1.3553	2.9068	2.4641	1.1019	3.5690	2.1344	4.0090	3.2698	3.2698
C4	1.5304	2.5507	2.5755		2.9068	1.3553	2.4641	3.5690	1.1019	4.0090	2.1344	3.2698	3.2698
C5	2.5318	1.5378	1.3553	2.9068		2.5677	3.6869	2.1387	4.0078	1.1030	3.5635	2.1758	2.1758
C6	2.5318	1.5378	2.9068	1.3553	2.5677		3.6869	4.0078	2.1387	3.5635	1.1030	2.1758	2.1758
O7	1.2740	4.3026	2.4641	2.4641	3.6869	3.6869		2.7169	2.7169	4.5939	4.5939	5.0512	5.0512
H8	2.2531	3.5536	1.1019	3.5690	2.1387	4.0078	2.7169		4.4743	2.4715	5.1104	4.1909	4.1909
H9	2.2531	3.5536	3.5690	1.1019	4.0078	2.1387	2.7169	4.4743		5.1104	2.4715	4.1909	4.1909
H10	3.5358	2.2545	2.1344	4.0090	1.1030	3.5635	4.5939	2.4715	5.1104		4.4717	2.5895	2.5895
H11	3.5358	2.2545	4.0090	2.1344	3.5635	1.1030	4.5939	5.1104	2.4715	4.4717		2.5895	2.5895
H12	3.8036	1.1111	3.2698	3.2698	2.1758	2.1758	5.0512	4.1909	4.1909	2.5895	2.5895		1.7723
H13	3.8036	1.1111	3.2698	3.2698	2.1758	2.1758	5.0512	4.1909	4.1909	2.5895	2.5895	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.541	C1	C3	H8	116.794
C1	C4	C6	122.541	C1	C4	H9	116.794
C2	C5	C3	123.564	C2	C5	H10	116.271
C2	C6	C4	123.564	C2	C6	H11	116.271
C3	C1	C4	114.587	C3	C1	O7	122.706
C3	C5	H10	120.164	C4	C1	O7	122.706
C4	C6	H11	120.164	C5	C2	C6	113.201
C5	C2	H12	109.394	C5	C2	H13	109.394
C5	C3	H8	120.665	C6	C2	H12	109.394
C6	C2	H13	109.394	C6	C4	H9	120.665
H12	C2	H13	105.795

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

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

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