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	hartrees
Energy at 0K	-306.512580
Energy at 298.15K	-306.519050
HF Energy	-305.548225
Nuclear repulsion energy	268.448103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3074	0.06
2	A₁	3246	3040	4.73
3	A₁	3089	2893	8.20
4	A₁	1758	1647	123.87
5	A₁	1699	1591	17.12
6	A₁	1492	1398	12.05
7	A₁	1443	1352	1.83
8	A₁	1214	1137	3.95
9	A₁	973	911	3.58
10	A₁	909	851	7.95
11	A₁	789	739	1.88
12	A₁	503	471	1.58
13	A₂	1225	1148	0.00
14	A₂	984	921	0.00
15	A₂	748	700	0.00
16	A₂	342	320	0.00
17	B₁	3123	2925	7.08
18	B₁	1004	941	8.13
19	B₁	967	905	8.54
20	B₁	801	750	48.08
21	B₁	561	526	12.72
22	B₁	258	241	2.66
23	B₁	113	106	1.05
24	B₂	3281	3073	13.88
25	B₂	3246	3040	14.29
26	B₂	1688	1580	3.69
27	B₂	1462	1369	40.64
28	B₂	1418	1328	1.39
29	B₂	1307	1224	24.33
30	B₂	1165	1091	7.19
31	B₂	1021	956	4.92
32	B₂	580	543	0.59
33	B₂	450	421	14.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.109
C2	0.000	0.000	-1.826
C3	0.000	1.254	0.333
C4	0.000	-1.254	0.333
C5	0.000	1.254	-1.014
C6	0.000	-1.254	-1.014
O7	0.000	0.000	2.347
H8	0.000	2.174	0.904
H9	0.000	-2.174	0.904
H10	0.000	2.194	-1.556
H11	0.000	-2.194	-1.556
H12	0.867	0.000	-2.497
H13	-0.867	0.000	-2.497

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9346	1.4752	1.4752	2.4655	2.4655	1.2376	2.1834	2.1834	3.4512	3.4512	3.7085	3.7085
C2	2.9346		2.4963	2.4963	1.4943	1.4943	4.1722	3.4892	3.4892	2.2102	2.2102	1.0966	1.0966
C3	1.4752	2.4963		2.5088	1.3462	2.8472	2.3727	1.0823	3.4754	2.1087	3.9311	3.2141	3.2141
C4	1.4752	2.4963	2.5088		2.8472	1.3462	2.3727	3.4754	1.0823	3.9311	2.1087	3.2141	3.2141
C5	2.4655	1.4943	1.3462	2.8472		2.5088	3.5867	2.1264	3.9279	1.0843	3.4903	2.1273	2.1273
C6	2.4655	1.4943	2.8472	1.3462	2.5088		3.5867	3.9279	2.1264	3.4903	1.0843	2.1273	2.1273
O7	1.2376	4.1722	2.3727	2.3727	3.5867	3.5867		2.6090	2.6090	4.4764	4.4764	4.9203	4.9203
H8	2.1834	3.4892	1.0823	3.4754	2.1264	3.9279	2.6090		4.3475	2.4593	5.0121	4.1280	4.1280
H9	2.1834	3.4892	3.4754	1.0823	3.9279	2.1264	2.6090	4.3475		5.0121	2.4593	4.1280	4.1280
H10	3.4512	2.2102	2.1087	3.9311	1.0843	3.4903	4.4764	2.4593	5.0121		4.3872	2.5397	2.5397
H11	3.4512	2.2102	3.9311	2.1087	3.4903	1.0843	4.4764	5.0121	2.4593	4.3872		2.5397	2.5397
H12	3.7085	1.0966	3.2141	3.2141	2.1273	2.1273	4.9203	4.1280	4.1280	2.5397	2.5397		1.7346
H13	3.7085	1.0966	3.2141	3.2141	2.1273	2.1273	4.9203	4.1280	4.1280	2.5397	2.5397	1.7346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.754	C1	C3	H8	116.391
C1	C4	C6	121.754	C1	C4	H9	116.391
C2	C5	C3	122.917	C2	C5	H10	117.101
C2	C6	C4	122.917	C2	C6	H11	117.101
C3	C1	C4	116.491	C3	C1	O7	121.755
C3	C5	H10	119.982	C4	C1	O7	121.755
C4	C6	H11	119.982	C5	C2	C6	114.166
C5	C2	H12	109.424	C5	C2	H13	109.424
C5	C3	H8	121.854	C6	C2	H12	109.424
C6	C2	H13	109.424	C6	C4	H9	121.854
H12	C2	H13	104.538

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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