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	hartrees
Energy at 0K	-52.954357
Energy at 298.15K	-52.960810
HF Energy	-52.076601
Nuclear repulsion energy	135.665800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3067	0.26
2	A₁	3185	3024	6.56
3	A₁	3064	2909	11.55
4	A₁	1733	1645	149.02
5	A₁	1666	1582	43.19
6	A₁	1467	1393	16.47
7	A₁	1407	1335	2.79
8	A₁	1187	1127	4.58
9	A₁	950	902	1.70
10	A₁	899	853	10.36
11	A₁	778	739	1.59
12	A₁	487	462	1.40
13	A₂	1221	1159	0.00
14	A₂	985	935	0.00
15	A₂	764	725	0.00
16	A₂	347	330	0.00
17	B₁	3112	2955	11.23
18	B₁	996	946	7.55
19	B₁	957	909	33.42
20	B₁	831	789	50.97
21	B₁	567	538	28.91
22	B₁	286	271	2.73
23	B₁	120	114	0.79
24	B₂	3230	3067	20.45
25	B₂	3185	3024	16.29
26	B₂	1669	1584	4.26
27	B₂	1450	1377	42.34
28	B₂	1403	1332	5.94
29	B₂	1286	1221	20.54
30	B₂	1141	1083	6.07
31	B₂	1010	959	5.72
32	B₂	562	533	0.53
33	B₂	436	414	14.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.128
C2	0.000	0.000	-1.856
C3	0.000	1.274	0.342
C4	0.000	-1.274	0.342
C5	0.000	1.271	-1.033
C6	0.000	-1.271	-1.033
O7	0.000	0.000	2.380
H8	0.000	2.208	0.916
H9	0.000	-2.208	0.916
H10	0.000	2.224	-1.579
H11	0.000	-2.224	-1.579
H12	0.882	0.000	-2.529
H13	-0.882	0.000	-2.529

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9836	1.4967	1.4967	2.5069	2.5069	1.2524	2.2178	2.2178	3.5032	3.5032	3.7614	3.7614
C2	2.9836		2.5409	2.5409	1.5139	1.5139	4.2360	3.5432	3.5432	2.2416	2.2416	1.1092	1.1092
C3	1.4967	2.5409		2.5483	1.3757	2.8930	2.4032	1.0954	3.5286	2.1433	3.9913	3.2627	3.2627
C4	1.4967	2.5409	2.5483		2.8930	1.3757	2.4032	3.5286	1.0954	3.9913	2.1433	3.2627	3.2627
C5	2.5069	1.5139	1.3757	2.8930		2.5418	3.6423	2.1622	3.9872	1.0985	3.5376	2.1516	2.1516
C6	2.5069	1.5139	2.8930	1.3757	2.5418		3.6423	3.9872	2.1622	3.5376	1.0985	2.1516	2.1516
O7	1.2524	4.2360	2.4032	2.4032	3.6423	3.6423		2.6492	2.6492	4.5410	4.5410	4.9875	4.9875
H8	2.2178	3.5432	1.0954	3.5286	2.1622	3.9872	2.6492		4.4152	2.4943	5.0857	4.1851	4.1851
H9	2.2178	3.5432	3.5286	1.0954	3.9872	2.1622	2.6492	4.4152		5.0857	2.4943	4.1851	4.1851
H10	3.5032	2.2416	2.1433	3.9913	1.0985	3.5376	4.5410	2.4943	5.0857		4.4488	2.5746	2.5746
H11	3.5032	2.2416	3.9913	2.1433	3.5376	1.0985	4.5410	5.0857	2.4943	4.4488		2.5746	2.5746
H12	3.7614	1.1092	3.2627	3.2627	2.1516	2.1516	4.9875	4.1851	4.1851	2.5746	2.5746		1.7635
H13	3.7614	1.1092	3.2627	3.2627	2.1516	2.1516	4.9875	4.1851	4.1851	2.5746	2.5746	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.511	C1	C3	H8	116.805
C1	C4	C6	121.511	C1	C4	H9	116.805
C2	C5	C3	123.049	C2	C5	H10	117.314
C2	C6	C4	123.049	C2	C6	H11	117.314
C3	C1	C4	116.709	C3	C1	O7	121.646
C3	C5	H10	119.637	C4	C1	O7	121.646
C4	C6	H11	119.637	C5	C2	C6	114.171
C5	C2	H12	109.249	C5	C2	H13	109.249
C5	C3	H8	121.683	C6	C2	H12	109.249
C6	C2	H13	109.249	C6	C4	H9	121.683
H12	C2	H13	105.296

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

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

States and conformations

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