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	hartrees
Energy at 0K	-306.496505
Energy at 298.15K	-306.503068
HF Energy	-305.539610
Nuclear repulsion energy	268.526359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3059	0.19
2	A₁	3223	3025	4.83
3	A₁	3067	2879	9.31
4	A₁	1854	1740	218.28
5	A₁	1761	1653	0.53
6	A₁	1513	1420	12.32
7	A₁	1457	1368	2.32
8	A₁	1230	1155	4.18
9	A₁	988	928	2.91
10	A₁	910	854	7.40
11	A₁	794	746	1.78
12	A₁	511	480	2.15
13	A₂	1244	1167	0.00
14	A₂	989	929	0.00
15	A₂	753	707	0.00
16	A₂	354	332	0.00
17	B₁	3091	2901	8.87
18	B₁	1025	962	10.65
19	B₁	969	910	6.35
20	B₁	825	775	56.96
21	B₁	576	541	16.87
22	B₁	282	265	2.60
23	B₁	117	110	1.39
24	B₂	3257	3057	13.55
25	B₂	3222	3024	15.23
26	B₂	1734	1628	2.75
27	B₂	1474	1384	37.49
28	B₂	1436	1347	1.59
29	B₂	1324	1243	25.39
30	B₂	1181	1109	7.81
31	B₂	1026	963	5.32
32	B₂	590	553	0.25
33	B₂	461	433	16.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.111
C2	0.000	0.000	-1.825
C3	0.000	1.261	0.333
C4	0.000	-1.261	0.333
C5	0.000	1.258	-1.008
C6	0.000	-1.258	-1.008
O7	0.000	0.000	2.334
H8	0.000	2.180	0.911
H9	0.000	-2.180	0.911
H10	0.000	2.199	-1.555
H11	0.000	-2.199	-1.555
H12	0.871	0.000	-2.498
H13	-0.871	0.000	-2.498

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9359	1.4813	1.4813	2.4641	2.4641	1.2229	2.1889	2.1889	3.4556	3.4556	3.7127	3.7127
C2	2.9359		2.4992	2.4992	1.5003	1.5003	4.1587	3.4986	3.4986	2.2153	2.2153	1.1006	1.1006
C3	1.4813	2.4992		2.5213	1.3408	2.8534	2.3648	1.0861	3.4888	2.1082	3.9411	3.2193	3.2193
C4	1.4813	2.4992	2.5213		2.8534	1.3408	2.3648	3.4888	1.0861	3.9411	2.1082	3.2193	3.2193
C5	2.4641	1.5003	1.3408	2.8534		2.5163	3.5705	2.1291	3.9374	1.0882	3.5000	2.1360	2.1360
C6	2.4641	1.5003	2.8534	1.3408	2.5163		3.5705	3.9374	2.1291	3.5000	1.0882	2.1360	2.1360
O7	1.2229	4.1587	2.3648	2.3648	3.5705	3.5705		2.6028	2.6028	4.4673	4.4673	4.9099	4.9099
H8	2.1889	3.4986	1.0861	3.4888	2.1291	3.9374	2.6028		4.3597	2.4665	5.0255	4.1396	4.1396
H9	2.1889	3.4986	3.4888	1.0861	3.9374	2.1291	2.6028	4.3597		5.0255	2.4665	4.1396	4.1396
H10	3.4556	2.2153	2.1082	3.9411	1.0882	3.5000	4.4673	2.4665	5.0255		4.3976	2.5461	2.5461
H11	3.4556	2.2153	3.9411	2.1082	3.5000	1.0882	4.4673	5.0255	2.4665	4.3976		2.5461	2.5461
H12	3.7127	1.1006	3.2193	3.2193	2.1360	2.1360	4.9099	4.1396	4.1396	2.5461	2.5461		1.7412
H13	3.7127	1.1006	3.2193	3.2193	2.1360	2.1360	4.9099	4.1396	4.1396	2.5461	2.5461	1.7412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.569	C1	C3	H8	116.142
C1	C4	C6	121.569	C1	C4	H9	116.142
C2	C5	C3	123.113	C2	C5	H10	116.805
C2	C6	C4	123.113	C2	C6	H11	116.805
C3	C1	C4	116.648	C3	C1	O7	121.676
C3	C5	H10	120.082	C4	C1	O7	121.676
C4	C6	H11	120.082	C5	C2	C6	113.988
C5	C2	H12	109.466	C5	C2	H13	109.466
C5	C3	H8	122.289	C6	C2	H12	109.466
C6	C2	H13	109.466	C6	C4	H9	122.289
H12	C2	H13	104.564

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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