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	hartrees
Energy at 0K	-304.543745
Energy at 298.15K	-304.550258
HF Energy	-303.820214
Nuclear repulsion energy	264.568476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3166	3071
2	A₁	3127	3033
3	A₁	3001	2910
4	A₁	1668	1617
5	A₁	1572	1524
6	A₁	1529	1483
7	A₁	1428	1385
8	A₁	1233	1195
9	A₁	964	935
10	A₁	840	814
11	A₁	722	700
12	A₁	504	489
13	A₂	1261	1223
14	A₂	1004	974
15	A₂	753	731
16	A₂	359	348
17	B₁	3022	2931
18	B₁	1018	988
19	B₁	980	951
20	B₁	849	823
21	B₁	582	564
22	B₁	297	288
23	B₁	117	114
24	B₂	3163	3068
25	B₂	3125	3031
26	B₂	1624	1574
27	B₂	1417	1374
28	B₂	1369	1328
29	B₂	1268	1230
30	B₂	1145	1110
31	B₂	961	932
32	B₂	573	556
33	B₂	428	415

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.132
C2	0.000	0.000	-1.865
C3	0.000	1.266	0.328
C4	0.000	-1.266	0.328
C5	0.000	1.273	-1.025
C6	0.000	-1.273	-1.025
O7	0.000	0.000	2.396
H8	0.000	2.192	0.902
H9	0.000	-2.192	0.902
H10	0.000	2.217	-1.574
H11	0.000	-2.217	-1.574
H12	0.884	0.000	-2.528
H13	-0.884	0.000	-2.528

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9969	1.4996	1.4996	2.5042	2.5042	1.2644	2.2042	2.2042	3.4982	3.4982	3.7652	3.7652
C2	2.9969		2.5319	2.5319	1.5252	1.5252	4.2613	3.5306	3.5306	2.2365	2.2365	1.1052	1.1052
C3	1.4996	2.5319		2.5316	1.3525	2.8764	2.4251	1.0902	3.5055	2.1264	3.9685	3.2465	3.2465
C4	1.4996	2.5319	2.5316		2.8764	1.3525	2.4251	3.5055	1.0902	3.9685	2.1264	3.2465	3.2465
C5	2.5042	1.5252	1.3525	2.8764		2.5456	3.6501	2.1353	3.9649	1.0926	3.5332	2.1592	2.1592
C6	2.5042	1.5252	2.8764	1.3525	2.5456		3.6501	3.9649	2.1353	3.5332	1.0926	2.1592	2.1592
O7	1.2644	4.2613	2.4251	2.4251	3.6501	3.6501		2.6528	2.6528	4.5473	4.5473	5.0030	5.0030
H8	2.2042	3.5306	1.0902	3.5055	2.1353	3.9649	2.6528		4.3845	2.4764	5.0574	4.1661	4.1661
H9	2.2042	3.5306	3.5055	1.0902	3.9649	2.1353	2.6528	4.3845		5.0574	2.4764	4.1661	4.1661
H10	3.4982	2.2365	2.1264	3.9685	1.0926	3.5332	4.5473	2.4764	5.0574		4.4348	2.5709	2.5709
H11	3.4982	2.2365	3.9685	2.1264	3.5332	1.0926	4.5473	5.0574	2.4764	4.4348		2.5709	2.5709
H12	3.7652	1.1052	3.2465	3.2465	2.1592	2.1592	5.0030	4.1661	4.1661	2.5709	2.5709		1.7685
H13	3.7652	1.1052	3.2465	3.2465	2.1592	2.1592	5.0030	4.1661	4.1661	2.5709	2.5709	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.722	C1	C3	H8	115.759
C1	C4	C6	122.722	C1	C4	H9	115.759
C2	C5	C3	123.137	C2	C5	H10	116.397
C2	C6	C4	123.137	C2	C6	H11	116.397
C3	C1	C4	115.150	C3	C1	O7	122.425
C3	C5	H10	120.466	C4	C1	O7	122.425
C4	C6	H11	120.466	C5	C2	C6	113.132
C5	C2	H12	109.300	C5	C2	H13	109.300
C5	C3	H8	121.519	C6	C2	H12	109.300
C6	C2	H13	109.300	C6	C4	H9	121.519
H12	C2	H13	106.280

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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