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	hartrees
Energy at 0K	-307.341981
Energy at 298.15K	-307.348667
HF Energy	-306.912424
Nuclear repulsion energy	269.748519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3080	0.04
2	A₁	3172	3044	6.96
3	A₁	3014	2892	7.73
4	A₁	1717	1647	227.52
5	A₁	1677	1609	81.44
6	A₁	1442	1384	21.44
7	A₁	1426	1368	2.37
8	A₁	1195	1146	7.98
9	A₁	973	933	5.98
10	A₁	892	856	9.89
11	A₁	780	748	2.45
12	A₁	507	486	2.76
13	A₂	1220	1171	0.00
14	A₂	1026	985	0.00
15	A₂	763	732	0.00
16	A₂	368	353	0.00
17	B₁	3027	2905	3.45
18	B₁	1041	999	0.07
19	B₁	959	920	29.93
20	B₁	871	836	28.40
21	B₁	584	561	22.88
22	B₁	323	310	2.48
23	B₁	128	123	1.05
24	B₂	3209	3079	12.28
25	B₂	3172	3043	10.81
26	B₂	1656	1589	3.01
27	B₂	1431	1373	31.89
28	B₂	1391	1334	0.51
29	B₂	1288	1236	28.44
30	B₂	1143	1097	6.79
31	B₂	1002	961	5.80
32	B₂	577	554	1.22
33	B₂	455	436	13.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.105
C2	0.000	0.000	-1.814
C3	0.000	1.250	0.330
C4	0.000	-1.250	0.330
C5	0.000	1.251	-1.007
C6	0.000	-1.251	-1.007
O7	0.000	0.000	2.331
H8	0.000	2.167	0.902
H9	0.000	-2.167	0.902
H10	0.000	2.187	-1.550
H11	0.000	-2.187	-1.550
H12	0.864	0.000	-2.488
H13	-0.864	0.000	-2.488

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9190	1.4710	1.4710	2.4546	2.4546	1.2258	2.1760	2.1760	3.4395	3.4395	3.6952	3.6952
C2	2.9190		2.4817	2.4817	1.4886	1.4886	4.1448	3.4738	3.4738	2.2030	2.2030	1.0959	1.0959
C3	1.4710	2.4817		2.5004	1.3368	2.8359	2.3594	1.0800	3.4642	2.1000	3.9175	3.2013	3.2013
C4	1.4710	2.4817	2.5004		2.8359	1.3368	2.3594	3.4642	1.0800	3.9175	2.1000	3.2013	3.2013
C5	2.4546	1.4886	1.3368	2.8359		2.5017	3.5645	2.1167	3.9141	1.0821	3.4804	2.1223	2.1223
C6	2.4546	1.4886	2.8359	1.3368	2.5017		3.5645	3.9141	2.1167	3.4804	1.0821	2.1223	2.1223
O7	1.2258	4.1448	2.3594	2.3594	3.5645	3.5645		2.5955	2.5955	4.4543	4.4543	4.8954	4.8954
H8	2.1760	3.4738	1.0800	3.4642	2.1167	3.9141	2.5955		4.3330	2.4511	4.9961	4.1142	4.1142
H9	2.1760	3.4738	3.4642	1.0800	3.9141	2.1167	2.5955	4.3330		4.9961	2.4511	4.1142	4.1142
H10	3.4395	2.2030	2.1000	3.9175	1.0821	3.4804	4.4543	2.4511	4.9961		4.3741	2.5319	2.5319
H11	3.4395	2.2030	3.9175	2.1000	3.4804	1.0821	4.4543	4.9961	2.4511	4.3741		2.5319	2.5319
H12	3.6952	1.0959	3.2013	3.2013	2.1223	2.1223	4.8954	4.1142	4.1142	2.5319	2.5319		1.7287
H13	3.6952	1.0959	3.2013	3.2013	2.1223	2.1223	4.8954	4.1142	4.1142	2.5319	2.5319	1.7287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.827	C1	C3	H8	116.243
C1	C4	C6	121.827	C1	C4	H9	116.243
C2	C5	C3	122.802	C2	C5	H10	117.076
C2	C6	C4	122.802	C2	C6	H11	117.076
C3	C1	C4	116.399	C3	C1	O7	121.800
C3	C5	H10	120.122	C4	C1	O7	121.800
C4	C6	H11	120.122	C5	C2	C6	114.342
C5	C2	H12	109.467	C5	C2	H13	109.467
C5	C3	H8	121.929	C6	C2	H12	109.467
C6	C2	H13	109.467	C6	C4	H9	121.929
H12	C2	H13	104.136

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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