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	hartrees
Energy at 0K	-306.565310
Energy at 298.15K	-306.571732
HF Energy	-305.559428
Nuclear repulsion energy	268.272014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3086	0.07
2	A₁	3239	3052	6.79
3	A₁	3082	2904	12.03
4	A₁	1820	1715	257.14
5	A₁	1743	1642	12.28
6	A₁	1504	1417	11.09
7	A₁	1453	1369	1.01
8	A₁	1223	1153	5.18
9	A₁	981	924	3.02
10	A₁	904	852	7.13
11	A₁	787	742	3.06
12	A₁	507	478	1.87
13	A₂	1224	1154	0.00
14	A₂	987	930	0.00
15	A₂	742	699	0.00
16	A₂	342	322	0.00
17	B₁	3111	2931	7.11
18	B₁	1012	953	15.45
19	B₁	959	904	10.75
20	B₁	781	736	58.91
21	B₁	557	524	13.94
22	B₁	227	213	2.10
23	B₁	100	94	1.54
24	B₂	3274	3085	15.36
25	B₂	3239	3052	14.88
26	B₂	1723	1623	1.02
27	B₂	1468	1384	32.25
28	B₂	1430	1347	3.08
29	B₂	1319	1243	27.01
30	B₂	1173	1105	7.09
31	B₂	1019	960	4.74
32	B₂	585	551	0.49
33	B₂	459	433	14.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.828
C3	0.000	1.262	0.333
C4	0.000	-1.262	0.333
C5	0.000	1.258	-1.010
C6	0.000	-1.258	-1.010
O7	0.000	0.000	2.339
H8	0.000	2.180	0.907
H9	0.000	-2.180	0.907
H10	0.000	2.197	-1.553
H11	0.000	-2.197	-1.553
H12	0.870	0.000	-2.496
H13	-0.870	0.000	-2.496

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9401	1.4832	1.4832	2.4669	2.4669	1.2272	2.1898	2.1898	3.4538	3.4538	3.7106	3.7106
C2	2.9401		2.5031	2.5031	1.5012	1.5012	4.1673	3.4978	3.4978	2.2141	2.2141	1.0963	1.0963
C3	1.4832	2.5031		2.5248	1.3431	2.8563	2.3700	1.0823	3.4900	2.1052	3.9402	3.2174	3.2174
C4	1.4832	2.5031	2.5248		2.8563	1.3431	2.3700	3.4900	1.0823	3.9402	2.1052	3.2174	3.2174
C5	2.4669	1.5012	1.3431	2.8563		2.5170	3.5776	2.1269	3.9368	1.0844	3.4978	2.1324	2.1324
C6	2.4669	1.5012	2.8563	1.3431	2.5170		3.5776	3.9368	2.1269	3.4978	1.0844	2.1324	2.1324
O7	1.2272	4.1673	2.3700	2.3700	3.5776	3.5776		2.6084	2.6084	4.4694	4.4694	4.9120	4.9120
H8	2.1898	3.4978	1.0823	3.4900	2.1269	3.9368	2.6084		4.3603	2.4602	5.0210	4.1334	4.1334
H9	2.1898	3.4978	3.4900	1.0823	3.9368	2.1269	2.6084	4.3603		5.0210	2.4602	4.1334	4.1334
H10	3.4538	2.2141	2.1052	3.9402	1.0844	3.4978	4.4694	2.4602	5.0210		4.3938	2.5438	2.5438
H11	3.4538	2.2141	3.9402	2.1052	3.4978	1.0844	4.4694	5.0210	2.4602	4.3938		2.5438	2.5438
H12	3.7106	1.0963	3.2174	3.2174	2.1324	2.1324	4.9120	4.1334	4.1334	2.5438	2.5438		1.7401
H13	3.7106	1.0963	3.2174	3.2174	2.1324	2.1324	4.9120	4.1334	4.1334	2.5438	2.5438	1.7401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.500	C1	C3	H8	116.324
C1	C4	C6	121.500	C1	C4	H9	116.324
C2	C5	C3	123.202	C2	C5	H10	116.896
C2	C6	C4	123.202	C2	C6	H11	116.896
C3	C1	C4	116.668	C3	C1	O7	121.666
C3	C5	H10	119.902	C4	C1	O7	121.666
C4	C6	H11	119.902	C5	C2	C6	113.929
C5	C2	H12	109.372	C5	C2	H13	109.372
C5	C3	H8	122.176	C6	C2	H12	109.372
C6	C2	H13	109.372	C6	C4	H9	122.176
H12	C2	H13	105.046

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

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

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