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	hartrees
Energy at 0K	-306.736261
Energy at 298.15K
HF Energy	-305.634376
Nuclear repulsion energy	267.888635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3207	3089
2	A₁	3170	3053
3	A₁	3021	2910
4	A₁	1725	1661
5	A₁	1672	1610
6	A₁	1458	1405
7	A₁	1417	1365
8	A₁	1196	1152
9	A₁	951	916
10	A₁	880	848
11	A₁	763	735
12	A₁	497	478
13	A₂	1179	1136
14	A₂	852	820
15	A₂	687	662
16	A₂	250	241
17	B₁	3044	2932
18	B₁	957	921
19	B₁	881	848
20	B₁	639	615
21	B₁	456	440
22	B₁	97	93
23	B₁	380i	366i
24	B₂	3205	3087
25	B₂	3169	3052
26	B₂	1648	1587
27	B₂	1421	1369
28	B₂	1392	1341
29	B₂	1278	1231
30	B₂	1144	1102
31	B₂	993	956
32	B₂	568	547
33	B₂	448	431

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.116
C2	0.000	0.000	-1.831
C3	0.000	1.261	0.332
C4	0.000	-1.261	0.332
C5	0.000	1.260	-1.013
C6	0.000	-1.260	-1.013
O7	0.000	0.000	2.344
H8	0.000	2.182	0.907
H9	0.000	-2.182	0.907
H10	0.000	2.201	-1.559
H11	0.000	-2.201	-1.559
H12	0.874	0.000	-2.498
H13	-0.874	0.000	-2.498

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9472	1.4845	1.4845	2.4743	2.4743	1.2283	2.1917	2.1917	3.4640	3.4640	3.7181	3.7181
C2	2.9472		2.5040	2.5040	1.5023	1.5023	4.1754	3.5007	3.5007	2.2175	2.2175	1.0992	1.0992
C3	1.4845	2.5040		2.5216	1.3456	2.8576	2.3744	1.0853	3.4900	2.1120	3.9445	3.2192	3.2192
C4	1.4845	2.5040	2.5216		2.8576	1.3456	2.3744	3.4900	1.0853	3.9445	2.1120	3.2192	3.2192
C5	2.4743	1.5023	1.3456	2.8576		2.5204	3.5863	2.1296	3.9411	1.0874	3.5037	2.1344	2.1344
C6	2.4743	1.5023	2.8576	1.3456	2.5204		3.5863	3.9411	2.1296	3.5037	1.0874	2.1344	2.1344
O7	1.2283	4.1754	2.3744	2.3744	3.5863	3.5863		2.6127	2.6127	4.4810	4.4810	4.9204	4.9204
H8	2.1917	3.5007	1.0853	3.4900	2.1296	3.9411	2.6127		4.3633	2.4657	5.0284	4.1369	4.1369
H9	2.1917	3.5007	3.4900	1.0853	3.9411	2.1296	2.6127	4.3633		5.0284	2.4657	4.1369	4.1369
H10	3.4640	2.2175	2.1120	3.9445	1.0874	3.5037	4.4810	2.4657	5.0284		4.4015	2.5473	2.5473
H11	3.4640	2.2175	3.9445	2.1120	3.5037	1.0874	4.4810	5.0284	2.4657	4.4015		2.5473	2.5473
H12	3.7181	1.0992	3.2192	3.2192	2.1344	2.1344	4.9204	4.1369	4.1369	2.5473	2.5473		1.7476
H13	3.7181	1.0992	3.2192	3.2192	2.1344	2.1344	4.9204	4.1369	4.1369	2.5473	2.5473	1.7476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.842	C1	C3	H8	116.181
C1	C4	C6	121.842	C1	C4	H9	116.181
C2	C5	C3	123.007	C2	C5	H10	116.896
C2	C6	C4	123.007	C2	C6	H11	116.896
C3	C1	C4	116.267	C3	C1	O7	121.866
C3	C5	H10	120.097	C4	C1	O7	121.866
C4	C6	H11	120.097	C5	C2	C6	114.035
C5	C2	H12	109.283	C5	C2	H13	109.283
C5	C3	H8	121.978	C6	C2	H12	109.283
C6	C2	H13	109.283	C6	C4	H9	121.978
H12	C2	H13	105.308

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

using model chemistry: QCISD(T)/TZVP

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: QCISD(T)/TZVP

States and conformations

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