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	hartrees
Energy at 0K	-306.585155
Energy at 298.15K	-306.591607
HF Energy	-305.536406
Nuclear repulsion energy	267.427465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3205	3082
2	A₁	3169	3047
3	A₁	3017	2901
4	A₁	1732	1666
5	A₁	1673	1609
6	A₁	1494	1437
7	A₁	1430	1375
8	A₁	1209	1163
9	A₁	970	933
10	A₁	897	863
11	A₁	775	745
12	A₁	499	480
13	A₂	1223	1176
14	A₂	968	931
15	A₂	743	714
16	A₂	345	332
17	B₁	3041	2925
18	B₁	1001	963
19	B₁	954	918
20	B₁	813	782
21	B₁	567	545
22	B₁	272	262
23	B₁	117	113
24	B₂	3204	3081
25	B₂	3168	3046
26	B₂	1666	1602
27	B₂	1443	1388
28	B₂	1411	1357
29	B₂	1298	1248
30	B₂	1161	1116
31	B₂	1010	972
32	B₂	575	553
33	B₂	445	428

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.114
C2	0.000	0.000	-1.834
C3	0.000	1.259	0.334
C4	0.000	-1.259	0.334
C5	0.000	1.258	-1.016
C6	0.000	-1.258	-1.016
O7	0.000	0.000	2.354
H8	0.000	2.183	0.911
H9	0.000	-2.183	0.911
H10	0.000	2.204	-1.563
H11	0.000	-2.204	-1.563
H12	0.873	0.000	-2.510
H13	-0.873	0.000	-2.510

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9478	1.4812	1.4812	2.4740	2.4740	1.2400	2.1927	2.1927	3.4676	3.4676	3.7280	3.7280
C2	2.9478		2.5062	2.5062	1.5004	1.5004	4.1878	3.5074	3.5074	2.2202	2.2202	1.1045	1.1045
C3	1.4812	2.5062		2.5176	1.3496	2.8559	2.3806	1.0902	3.4903	2.1190	3.9479	3.2301	3.2301
C4	1.4812	2.5062	2.5176		2.8559	1.3496	2.3806	3.4903	1.0902	3.9479	2.1190	3.2301	3.2301
C5	2.4740	1.5004	1.3496	2.8559		2.5163	3.5974	2.1380	3.9444	1.0924	3.5047	2.1395	2.1395
C6	2.4740	1.5004	2.8559	1.3496	2.5163		3.5974	3.9444	2.1380	3.5047	1.0924	2.1395	2.1395
O7	1.2400	4.1878	2.3806	2.3806	3.5974	3.5974		2.6170	2.6170	4.4946	4.4946	4.9421	4.9421
H8	2.1927	3.5074	1.0902	3.4903	2.1380	3.9444	2.6170		4.3666	2.4746	5.0367	4.1516	4.1516
H9	2.1927	3.5074	3.4903	1.0902	3.9444	2.1380	2.6170	4.3666		5.0367	2.4746	4.1516	4.1516
H10	3.4676	2.2202	2.1190	3.9479	1.0924	3.5047	4.4946	2.4746	5.0367		4.4073	2.5524	2.5524
H11	3.4676	2.2202	3.9479	2.1190	3.5047	1.0924	4.4946	5.0367	2.4746	4.4073		2.5524	2.5524
H12	3.7280	1.1045	3.2301	3.2301	2.1395	2.1395	4.9421	4.1516	4.1516	2.5524	2.5524		1.7460
H13	3.7280	1.1045	3.2301	3.2301	2.1395	2.1395	4.9421	4.1516	4.1516	2.5524	2.5524	1.7460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.774	C1	C3	H8	116.191
C1	C4	C6	121.774	C1	C4	H9	116.191
C2	C5	C3	123.046	C2	C5	H10	116.927
C2	C6	C4	123.046	C2	C6	H11	116.927
C3	C1	C4	116.394	C3	C1	O7	121.803
C3	C5	H10	120.026	C4	C1	O7	121.803
C4	C6	H11	120.026	C5	C2	C6	113.966
C5	C2	H12	109.498	C5	C2	H13	109.498
C5	C3	H8	122.035	C6	C2	H12	109.498
C6	C2	H13	109.498	C6	C4	H9	122.035
H12	C2	H13	104.449

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

using model chemistry: MP4=FULL/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: MP4=FULL/6-31G*

States and conformations

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