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	hartrees
Energy at 0K	-52.514332
Energy at 298.15K	-52.520660
HF Energy	-51.935218
Nuclear repulsion energy	133.568485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3083	0.58
2	A₁	3143	3038	14.73
3	A₁	3014	2913	22.76
4	A₁	1660	1604	38.12
5	A₁	1538	1486	52.31
6	A₁	1485	1435	13.76
7	A₁	1393	1346	0.17
8	A₁	1198	1157	4.89
9	A₁	944	912	1.28
10	A₁	870	841	8.31
11	A₁	754	729	1.92
12	A₁	485	469	1.00
13	A₂	1195	1154	0.00
14	A₂	942	910	0.00
15	A₂	740	715	0.00
16	A₂	344	332	0.00
17	B₁	3063	2960	26.15
18	B₁	994	961	20.03
19	B₁	932	901	2.52
20	B₁	791	765	75.56
21	B₁	541	523	25.81
22	B₁	267	258	2.49
23	B₁	106	103	1.28
24	B₂	3189	3082	57.76
25	B₂	3143	3037	20.28
26	B₂	1616	1562	5.99
27	B₂	1414	1367	33.60
28	B₂	1389	1342	0.54
29	B₂	1295	1251	23.43
30	B₂	1151	1112	8.71
31	B₂	991	957	8.20
32	B₂	563	544	0.75
33	B₂	424	410	13.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.136
C2	0.000	0.000	-1.891
C3	0.000	1.291	0.345
C4	0.000	-1.291	0.345
C5	0.000	1.292	-1.049
C6	0.000	-1.292	-1.049
O7	0.000	0.000	2.432
H8	0.000	2.228	0.923
H9	0.000	-2.228	0.923
H10	0.000	2.250	-1.596
H11	0.000	-2.250	-1.596
H12	0.890	0.000	-2.565
H13	-0.890	0.000	-2.565

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		3.0275	1.5141	1.5141	2.5387	2.5387	1.2956	2.2382	2.2382	3.5399	3.5399	3.8068	3.8068
C2	3.0275		2.5827	2.5827	1.5418	1.5418	4.3232	3.5896	3.5896	2.2696	2.2696	1.1161	1.1161
C3	1.5141	2.5827		2.5825	1.3949	2.9354	2.4536	1.1006	3.5664	2.1658	4.0390	3.3061	3.3061
C4	1.5141	2.5827	2.5825		2.9354	1.3949	2.4536	3.5664	1.1006	4.0390	2.1658	3.3061	3.3061
C5	2.5387	1.5418	1.3949	2.9354		2.5832	3.7131	2.1835	4.0347	1.1038	3.5839	2.1811	2.1811
C6	2.5387	1.5418	2.9354	1.3949	2.5832		3.7131	4.0347	2.1835	3.5839	1.1038	2.1811	2.1811
O7	1.2956	4.3232	2.4536	2.4536	3.7131	3.7131		2.6908	2.6908	4.6142	4.6142	5.0756	5.0756
H8	2.2382	3.5896	1.1006	3.5664	2.1835	4.0347	2.6908		4.4561	2.5196	5.1385	4.2337	4.2337
H9	2.2382	3.5896	3.5664	1.1006	4.0347	2.1835	2.6908	4.4561		5.1385	2.5196	4.2337	4.2337
H10	3.5399	2.2696	2.1658	4.0390	1.1038	3.5839	4.6142	2.5196	5.1385		4.5006	2.6065	2.6065
H11	3.5399	2.2696	4.0390	2.1658	3.5839	1.1038	4.6142	5.1385	2.5196	4.5006		2.6065	2.6065
H12	3.8068	1.1161	3.3061	3.3061	2.1811	2.1811	5.0756	4.2337	4.2337	2.6065	2.6065		1.7795
H13	3.8068	1.1161	3.3061	3.3061	2.1811	2.1811	5.0756	4.2337	4.2337	2.6065	2.6065	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.498	C1	C3	H8	116.858
C1	C4	C6	121.498	C1	C4	H9	116.858
C2	C5	C3	123.084	C2	C5	H10	117.194
C2	C6	C4	123.084	C2	C6	H11	117.194
C3	C1	C4	117.033	C3	C1	O7	121.483
C3	C5	H10	119.723	C4	C1	O7	121.483
C4	C6	H11	119.723	C5	C2	C6	113.803
C5	C2	H12	109.249	C5	C2	H13	109.249
C5	C3	H8	121.644	C6	C2	H12	109.249
C6	C2	H13	109.249	C6	C4	H9	121.644
H12	C2	H13	105.726

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)