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	hartrees
Energy at 0K	-304.485841
Energy at 298.15K	-304.492462
HF Energy	-303.822771
Nuclear repulsion energy	265.733026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3073	0.14
2	A₁	3183	3039	5.43
3	A₁	3054	2916	4.45
4	A₁	1691	1614	24.33
5	A₁	1609	1536	29.77
6	A₁	1547	1477	10.05
7	A₁	1452	1386	1.57
8	A₁	1254	1197	3.26
9	A₁	979	934	2.34
10	A₁	860	821	5.37
11	A₁	745	711	2.45
12	A₁	514	491	0.92
13	A₂	1274	1216	0.00
14	A₂	1025	979	0.00
15	A₂	768	733	0.00
16	A₂	369	353	0.00
17	B₁	3078	2939	6.50
18	B₁	1037	990	2.44
19	B₁	999	954	15.41
20	B₁	869	830	51.77
21	B₁	593	566	33.75
22	B₁	305	291	1.56
23	B₁	118	112	0.45
24	B₂	3216	3070	19.76
25	B₂	3181	3038	11.02
26	B₂	1646	1571	3.68
27	B₂	1440	1375	11.41
28	B₂	1385	1323	5.45
29	B₂	1291	1233	23.26
30	B₂	1170	1117	29.00
31	B₂	982	938	10.63
32	B₂	586	560	2.02
33	B₂	438	418	10.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.126
C2	0.000	0.000	-1.857
C3	0.000	1.259	0.327
C4	0.000	-1.259	0.327
C5	0.000	1.266	-1.021
C6	0.000	-1.266	-1.021
O7	0.000	0.000	2.386
H8	0.000	2.184	0.897
H9	0.000	-2.184	0.897
H10	0.000	2.209	-1.565
H11	0.000	-2.209	-1.565
H12	0.880	0.000	-2.519
H13	-0.880	0.000	-2.519

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9826	1.4906	1.4906	2.4927	2.4927	1.2606	2.1957	2.1957	3.4816	3.4816	3.7491	3.7491
C2	2.9826		2.5209	2.5209	1.5173	1.5173	4.2433	3.5145	3.5145	2.2281	2.2281	1.1012	1.1012
C3	1.4906	2.5209		2.5175	1.3486	2.8627	2.4134	1.0863	3.4893	2.1178	3.9505	3.2339	3.2339
C4	1.4906	2.5209	2.5175		2.8627	1.3486	2.4134	3.4893	1.0863	3.9505	2.1178	3.2339	3.2339
C5	2.4927	1.5173	1.3486	2.8627		2.5328	3.6354	2.1262	3.9475	1.0883	3.5177	2.1496	2.1496
C6	2.4927	1.5173	2.8627	1.3486	2.5328		3.6354	3.9475	2.1262	3.5177	1.0883	2.1496	2.1496
O7	1.2606	4.2433	2.4134	2.4134	3.6354	3.6354		2.6434	2.6434	4.5272	4.5272	4.9833	4.9833
H8	2.1957	3.5145	1.0863	3.4893	2.1262	3.9475	2.6434		4.3674	2.4623	5.0357	4.1483	4.1483
H9	2.1957	3.5145	3.4893	1.0863	3.9475	2.1262	2.6434	4.3674		5.0357	2.4623	4.1483	4.1483
H10	3.4816	2.2281	2.1178	3.9505	1.0883	3.5177	4.5272	2.4623	5.0357		4.4179	2.5618	2.5618
H11	3.4816	2.2281	3.9505	2.1178	3.5177	1.0883	4.5272	5.0357	2.4623	4.4179		2.5618	2.5618
H12	3.7491	1.1012	3.2339	3.2339	2.1496	2.1496	4.9833	4.1483	4.1483	2.5618	2.5618		1.7606
H13	3.7491	1.1012	3.2339	3.2339	2.1496	2.1496	4.9833	4.1483	4.1483	2.5618	2.5618	1.7606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.716	C1	C3	H8	115.987
C1	C4	C6	122.716	C1	C4	H9	115.987
C2	C5	C3	123.091	C2	C5	H10	116.587
C2	C6	C4	123.091	C2	C6	H11	116.587
C3	C1	C4	115.223	C3	C1	O7	122.389
C3	C5	H10	120.322	C4	C1	O7	122.389
C4	C6	H11	120.322	C5	C2	C6	113.165
C5	C2	H12	109.324	C5	C2	H13	109.324
C5	C3	H8	121.297	C6	C2	H12	109.324
C6	C2	H13	109.324	C6	C4	H9	121.297
H12	C2	H13	106.140

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

using model chemistry: MP2=FULL/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: MP2=FULL/3-21G

States and conformations

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