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	hartrees
Energy at 0K	-306.622301
Energy at 298.15K	-306.628857
HF Energy	-305.577411
Nuclear repulsion energy	266.597265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3216	3099	0.10
2	A₁	3179	3063	7.24
3	A₁	3019	2908	14.10
4	A₁	1761	1697	263.96
5	A₁	1700	1637	29.71
6	A₁	1444	1391	11.11
7	A₁	1407	1356	1.43
8	A₁	1186	1143	5.15
9	A₁	958	923	2.98
10	A₁	890	857	7.10
11	A₁	775	746	2.63
12	A₁	495	477	2.04
13	A₂	1210	1166	0.00
14	A₂	983	947	0.00
15	A₂	742	715	0.00
16	A₂	354	341	0.00
17	B₁	3046	2934	6.99
18	B₁	999	963	3.19
19	B₁	947	912	25.09
20	B₁	838	807	34.44
21	B₁	571	550	19.55
22	B₁	297	287	1.92
23	B₁	117	113	1.38
24	B₂	3215	3097	14.77
25	B₂	3178	3062	13.25
26	B₂	1682	1621	1.70
27	B₂	1434	1381	35.21
28	B₂	1389	1338	3.78
29	B₂	1282	1235	22.49
30	B₂	1137	1095	4.76
31	B₂	1000	963	4.12
32	B₂	571	551	0.41
33	B₂	450	434	13.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.121
C2	0.000	0.000	-1.839
C3	0.000	1.269	0.337
C4	0.000	-1.269	0.337
C5	0.000	1.265	-1.017
C6	0.000	-1.265	-1.017
O7	0.000	0.000	2.351
H8	0.000	2.198	0.915
H9	0.000	-2.198	0.915
H10	0.000	2.214	-1.567
H11	0.000	-2.214	-1.567
H12	0.879	0.000	-2.513
H13	-0.879	0.000	-2.513

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9596	1.4918	1.4918	2.4841	2.4841	1.2301	2.2074	2.2074	3.4820	3.4820	3.7388	3.7388
C2	2.9596		2.5186	2.5186	1.5087	1.5087	4.1898	3.5238	3.5238	2.2312	2.2312	1.1080	1.1080
C3	1.4918	2.5186		2.5383	1.3537	2.8732	2.3808	1.0943	3.5149	2.1249	3.9695	3.2412	3.2412
C4	1.4918	2.5186	2.5383		2.8732	1.3537	2.3808	3.5149	1.0943	3.9695	2.1249	3.2412	3.2412
C5	2.4841	1.5087	1.3537	2.8732		2.5303	3.5977	2.1459	3.9657	1.0968	3.5227	2.1476	2.1476
C6	2.4841	1.5087	2.8732	1.3537	2.5303		3.5977	3.9657	2.1459	3.5227	1.0968	2.1476	2.1476
O7	1.2301	4.1898	2.3808	2.3808	3.5977	3.5977		2.6250	2.6250	4.4999	4.4999	4.9429	4.9429
H8	2.2074	3.5238	1.0943	3.5149	2.1459	3.9657	2.6250		4.3956	2.4820	5.0624	4.1665	4.1665
H9	2.2074	3.5238	3.5149	1.0943	3.9657	2.1459	2.6250	4.3956		5.0624	2.4820	4.1665	4.1665
H10	3.4820	2.2312	2.1249	3.9695	1.0968	3.5227	4.4999	2.4820	5.0624		4.4289	2.5638	2.5638
H11	3.4820	2.2312	3.9695	2.1249	3.5227	1.0968	4.4999	5.0624	2.4820	4.4289		2.5638	2.5638
H12	3.7388	1.1080	3.2412	3.2412	2.1476	2.1476	4.9429	4.1665	4.1665	2.5638	2.5638		1.7585
H13	3.7388	1.1080	3.2412	3.2412	2.1476	2.1476	4.9429	4.1665	4.1665	2.5638	2.5638	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.541	C1	C3	H8	116.352
C1	C4	C6	121.541	C1	C4	H9	116.352
C2	C5	C3	123.175	C2	C5	H10	116.935
C2	C6	C4	123.175	C2	C6	H11	116.935
C3	C1	C4	116.581	C3	C1	O7	121.709
C3	C5	H10	119.889	C4	C1	O7	121.709
C4	C6	H11	119.889	C5	C2	C6	113.986
C5	C2	H12	109.360	C5	C2	H13	109.360
C5	C3	H8	122.107	C6	C2	H12	109.360
C6	C2	H13	109.360	C6	C4	H9	122.107
H12	C2	H13	105.033

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

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

States and conformations

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