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	hartrees
Energy at 0K	-306.691987
Energy at 298.15K	-306.698429
HF Energy	-305.574511
Nuclear repulsion energy	265.882755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3197	3117
2	A₁	3159	3081
3	A₁	2998	2924
4	A₁	1678	1636
5	A₁	1614	1574
6	A₁	1421	1386
7	A₁	1384	1350
8	A₁	1168	1139
9	A₁	941	917
10	A₁	881	859
11	A₁	763	744
12	A₁	485	473
13	A₂	1189	1160
14	A₂	958	934
15	A₂	726	708
16	A₂	345	336
17	B₁	3029	2954
18	B₁	972	948
19	B₁	926	904
20	B₁	812	792
21	B₁	555	542
22	B₁	288	281
23	B₁	117	114
24	B₂	3196	3116
25	B₂	3159	3081
26	B₂	1628	1587
27	B₂	1410	1375
28	B₂	1365	1331
29	B₂	1261	1230
30	B₂	1119	1091
31	B₂	988	964
32	B₂	560	546
33	B₂	438	427

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.121
C2	0.000	0.000	-1.844
C3	0.000	1.267	0.338
C4	0.000	-1.267	0.338
C5	0.000	1.265	-1.024
C6	0.000	-1.265	-1.024
O7	0.000	0.000	2.366
H8	0.000	2.198	0.916
H9	0.000	-2.198	0.916
H10	0.000	2.216	-1.572
H11	0.000	-2.216	-1.572
H12	0.880	0.000	-2.520
H13	-0.880	0.000	-2.520

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9647	1.4893	1.4893	2.4896	2.4896	1.2454	2.2074	2.2074	3.4876	3.4876	3.7456	3.7456
C2	2.9647		2.5230	2.5230	1.5077	1.5077	4.2101	3.5282	3.5282	2.2331	2.2331	1.1095	1.1095
C3	1.4893	2.5230		2.5338	1.3615	2.8747	2.3914	1.0959	3.5127	2.1328	3.9726	3.2476	3.2476
C4	1.4893	2.5230	2.5338		2.8747	1.3615	2.3914	3.5127	1.0959	3.9726	2.1328	3.2476	3.2476
C5	2.4896	1.5077	1.3615	2.8747		2.5299	3.6180	2.1523	3.9690	1.0982	3.5244	2.1479	2.1479
C6	2.4896	1.5077	2.8747	1.3615	2.5299		3.6180	3.9690	2.1523	3.5244	1.0982	2.1479	2.1479
O7	1.2454	4.2101	2.3914	2.3914	3.6180	3.6180		2.6332	2.6332	4.5189	4.5189	4.9648	4.9648
H8	2.2074	3.5282	1.0959	3.5127	2.1523	3.9690	2.6332		4.3958	2.4880	5.0672	4.1727	4.1727
H9	2.2074	3.5282	3.5127	1.0959	3.9690	2.1523	2.6332	4.3958		5.0672	2.4880	4.1727	4.1727
H10	3.4876	2.2331	2.1328	3.9726	1.0982	3.5244	4.5189	2.4880	5.0672		4.4330	2.5662	2.5662
H11	3.4876	2.2331	3.9726	2.1328	3.5244	1.0982	4.5189	5.0672	2.4880	4.4330		2.5662	2.5662
H12	3.7456	1.1095	3.2476	3.2476	2.1479	2.1479	4.9648	4.1727	4.1727	2.5662	2.5662		1.7592
H13	3.7456	1.1095	3.2476	3.2476	2.1479	2.1479	4.9648	4.1727	4.1727	2.5662	2.5662	1.7592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.632	C1	C3	H8	116.449
C1	C4	C6	121.632	C1	C4	H9	116.449
C2	C5	C3	123.046	C2	C5	H10	117.082
C2	C6	C4	123.046	C2	C6	H11	117.082
C3	C1	C4	116.573	C3	C1	O7	121.714
C3	C5	H10	119.872	C4	C1	O7	121.714
C4	C6	H11	119.872	C5	C2	C6	114.070
C5	C2	H12	109.367	C5	C2	H13	109.367
C5	C3	H8	121.919	C6	C2	H12	109.367
C6	C2	H13	109.367	C6	C4	H9	121.919
H12	C2	H13	104.902

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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