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	hartrees
Energy at 0K	-306.465817
Energy at 298.15K	-306.472301
HF Energy	-305.537452
Nuclear repulsion energy	268.259459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3065	0.04
2	A₁	3216	3032	4.39
3	A₁	3063	2888	6.08
4	A₁	1756	1656	127.40
5	A₁	1697	1601	17.47
6	A₁	1502	1416	15.50
7	A₁	1444	1362	2.17
8	A₁	1222	1152	4.25
9	A₁	978	922	3.45
10	A₁	911	859	8.70
11	A₁	790	745	1.83
12	A₁	505	476	1.70
13	A₂	1232	1162	0.00
14	A₂	975	920	0.00
15	A₂	748	705	0.00
16	A₂	346	326	0.00
17	B₁	3093	2917	5.93
18	B₁	1008	950	10.72
19	B₁	964	909	5.03
20	B₁	810	764	53.94
21	B₁	566	533	16.75
22	B₁	269	254	2.67
23	B₁	115	109	1.01
24	B₂	3250	3065	12.09
25	B₂	3215	3032	13.93
26	B₂	1686	1590	4.63
27	B₂	1462	1378	40.59
28	B₂	1423	1342	0.58
29	B₂	1314	1239	23.06
30	B₂	1173	1106	8.35
31	B₂	1025	966	6.14
32	B₂	582	549	0.67
33	B₂	451	425	15.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.827
C3	0.000	1.255	0.333
C4	0.000	-1.255	0.333
C5	0.000	1.255	-1.014
C6	0.000	-1.255	-1.014
O7	0.000	0.000	2.347
H8	0.000	2.177	0.908
H9	0.000	-2.177	0.908
H10	0.000	2.198	-1.558
H11	0.000	-2.198	-1.558
H12	0.870	0.000	-2.502
H13	-0.870	0.000	-2.502

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9353	1.4750	1.4750	2.4654	2.4654	1.2381	2.1862	2.1862	3.4555	3.4555	3.7139	3.7139
C2	2.9353		2.4977	2.4977	1.4949	1.4949	4.1735	3.4954	3.4954	2.2143	2.2143	1.1011	1.1011
C3	1.4750	2.4977		2.5093	1.3467	2.8478	2.3726	1.0869	3.4795	2.1130	3.9364	3.2199	3.2199
C4	1.4750	2.4977	2.5093		2.8478	1.3467	2.3726	3.4795	1.0869	3.9364	2.1130	3.2199	3.2199
C5	2.4654	1.4949	1.3467	2.8478		2.5091	3.5871	2.1316	3.9330	1.0890	3.4951	2.1320	2.1320
C6	2.4654	1.4949	2.8478	1.3467	2.5091		3.5871	3.9330	2.1316	3.4951	1.0890	2.1320	2.1320
O7	1.2381	4.1735	2.3726	2.3726	3.5871	3.5871		2.6095	2.6095	4.4807	4.4807	4.9262	4.9262
H8	2.1862	3.4954	1.0869	3.4795	2.1316	3.9330	2.6095		4.3540	2.4659	5.0219	4.1381	4.1381
H9	2.1862	3.4954	3.4795	1.0869	3.9330	2.1316	2.6095	4.3540		5.0219	2.4659	4.1381	4.1381
H10	3.4555	2.2143	2.1130	3.9364	1.0890	3.4951	4.4807	2.4659	5.0219		4.3958	2.5453	2.5453
H11	3.4555	2.2143	3.9364	2.1130	3.4951	1.0890	4.4807	5.0219	2.4659	4.3958		2.5453	2.5453
H12	3.7139	1.1011	3.2199	3.2199	2.1320	2.1320	4.9262	4.1381	4.1381	2.5453	2.5453		1.7393
H13	3.7139	1.1011	3.2199	3.2199	2.1320	2.1320	4.9262	4.1381	4.1381	2.5453	2.5453	1.7393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.722	C1	C3	H8	116.336
C1	C4	C6	121.722	C1	C4	H9	116.336
C2	C5	C3	122.946	C2	C5	H10	117.081
C2	C6	C4	122.946	C2	C6	H11	117.081
C3	C1	C4	116.550	C3	C1	O7	121.725
C3	C5	H10	119.973	C4	C1	O7	121.725
C4	C6	H11	119.973	C5	C2	C6	114.113
C5	C2	H12	109.484	C5	C2	H13	109.484
C5	C3	H8	121.941	C6	C2	H12	109.484
C6	C2	H13	109.484	C6	C4	H9	121.941
H12	C2	H13	104.338

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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