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	hartrees
Energy at 0K	-306.577750
Energy at 298.15K	-306.584255
HF Energy	-305.575862
Nuclear repulsion energy	266.782788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3094	0.00
2	A₁	3191	3061	4.88
3	A₁	3029	2905	7.01
4	A₁	1698	1628	149.97
5	A₁	1646	1579	61.66
6	A₁	1419	1361	18.49
7	A₁	1395	1338	1.84
8	A₁	1177	1129	5.31
9	A₁	950	911	3.64
10	A₁	895	858	10.99
11	A₁	778	747	2.15
12	A₁	492	472	1.78
13	A₂	1193	1144	0.00
14	A₂	974	934	0.00
15	A₂	736	705	0.00
16	A₂	350	336	0.00
17	B₁	3063	2937	3.04
18	B₁	984	943	1.17
19	B₁	932	894	28.01
20	B₁	826	792	29.45
21	B₁	560	537	22.60
22	B₁	292	280	2.30
23	B₁	116	111	1.07
24	B₂	3225	3093	12.38
25	B₂	3191	3060	11.00
26	B₂	1643	1576	4.03
27	B₂	1428	1369	41.05
28	B₂	1372	1316	1.57
29	B₂	1273	1221	18.90
30	B₂	1128	1081	4.23
31	B₂	1001	960	4.92
32	B₂	568	544	0.88
33	B₂	444	426	13.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.116
C2	0.000	0.000	-1.836
C3	0.000	1.261	0.337
C4	0.000	-1.261	0.337
C5	0.000	1.260	-1.022
C6	0.000	-1.260	-1.022
O7	0.000	0.000	2.358
H8	0.000	2.192	0.912
H9	0.000	-2.192	0.912
H10	0.000	2.212	-1.566
H11	0.000	-2.212	-1.566
H12	0.876	0.000	-2.513
H13	-0.876	0.000	-2.513

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9520	1.4823	1.4823	2.4818	2.4818	1.2420	2.2018	2.2018	3.4767	3.4767	3.7336	3.7336
C2	2.9520		2.5126	2.5126	1.5004	1.5004	4.1940	3.5152	3.5152	2.2280	2.2280	1.1076	1.1076
C3	1.4823	2.5126		2.5224	1.3591	2.8645	2.3821	1.0941	3.5010	2.1278	3.9604	3.2378	3.2378
C4	1.4823	2.5126	2.5224		2.8645	1.3591	2.3821	3.5010	1.0941	3.9604	2.1278	3.2378	3.2378
C5	2.4818	1.5004	1.3591	2.8645		2.5207	3.6073	2.1466	3.9573	1.0962	3.5145	2.1402	2.1402
C6	2.4818	1.5004	2.8645	1.3591	2.5207		3.6073	3.9573	2.1466	3.5145	1.0962	2.1402	2.1402
O7	1.2420	4.1940	2.3821	2.3821	3.6073	3.6073		2.6263	2.6263	4.5049	4.5049	4.9494	4.9494
H8	2.2018	3.5152	1.0941	3.5010	2.1466	3.9573	2.6263		4.3846	2.4785	5.0534	4.1599	4.1599
H9	2.2018	3.5152	3.5010	1.0941	3.9573	2.1466	2.6263	4.3846		5.0534	2.4785	4.1599	4.1599
H10	3.4767	2.2280	2.1278	3.9604	1.0962	3.5145	4.5049	2.4785	5.0534		4.4233	2.5604	2.5604
H11	3.4767	2.2280	3.9604	2.1278	3.5145	1.0962	4.5049	5.0534	2.4785	4.4233		2.5604	2.5604
H12	3.7336	1.1076	3.2378	3.2378	2.1402	2.1402	4.9494	4.1599	4.1599	2.5604	2.5604		1.7529
H13	3.7336	1.1076	3.2378	3.2378	2.1402	2.1402	4.9494	4.1599	4.1599	2.5604	2.5604	1.7529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.661	C1	C3	H8	116.621
C1	C4	C6	121.661	C1	C4	H9	116.621
C2	C5	C3	122.894	C2	C5	H10	117.350
C2	C6	C4	122.894	C2	C6	H11	117.350
C3	C1	C4	116.605	C3	C1	O7	121.697
C3	C5	H10	119.756	C4	C1	O7	121.697
C4	C6	H11	119.756	C5	C2	C6	114.285
C5	C2	H12	109.374	C5	C2	H13	109.374
C5	C3	H8	121.719	C6	C2	H12	109.374
C6	C2	H13	109.374	C6	C4	H9	121.719
H12	C2	H13	104.614

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

using model chemistry: MP2/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: MP2/aug-cc-pVDZ

States and conformations

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