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	hartrees
Energy at 0K	-306.108596
Energy at 298.15K	-306.115058
HF Energy	-305.406298
Nuclear repulsion energy	264.719557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3054	0.01
2	A₁	3134	3020	8.51
3	A₁	2981	2872	16.18
4	A₁	1715	1652	69.18
5	A₁	1619	1560	99.43
6	A₁	1524	1469	8.29
7	A₁	1433	1381	0.02
8	A₁	1225	1180	5.47
9	A₁	978	943	3.33
10	A₁	876	844	4.75
11	A₁	764	736	1.42
12	A₁	506	487	2.05
13	A₂	1231	1186	0.00
14	A₂	967	932	0.00
15	A₂	736	709	0.00
16	A₂	350	337	0.00
17	B₁	3000	2891	15.43
18	B₁	1031	993	10.23
19	B₁	949	914	1.50
20	B₁	777	749	69.43
21	B₁	564	544	14.13
22	B₁	274	264	1.99
23	B₁	108	104	1.66
24	B₂	3167	3051	28.76
25	B₂	3132	3018	16.92
26	B₂	1664	1604	2.48
27	B₂	1433	1381	20.50
28	B₂	1399	1348	4.98
29	B₂	1306	1259	27.03
30	B₂	1175	1133	12.02
31	B₂	999	963	7.09
32	B₂	587	566	0.62
33	B₂	445	429	14.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.858
C3	0.000	1.272	0.336
C4	0.000	-1.272	0.336
C5	0.000	1.273	-1.023
C6	0.000	-1.273	-1.023
O7	0.000	0.000	2.382
H8	0.000	2.198	0.918
H9	0.000	-2.198	0.918
H10	0.000	2.220	-1.574
H11	0.000	-2.220	-1.574
H12	0.880	0.000	-2.532
H13	-0.880	0.000	-2.532

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9744	1.4929	1.4929	2.4900	2.4900	1.2656	2.2067	2.2067	3.4881	3.4881	3.7530	3.7530
C2	2.9744		2.5360	2.5360	1.5225	1.5225	4.2400	3.5407	3.5407	2.2380	2.2380	1.1085	1.1085
C3	1.4929	2.5360		2.5450	1.3590	2.8858	2.4097	1.0933	3.5188	2.1319	3.9805	3.2584	3.2584
C4	1.4929	2.5360	2.5450		2.8858	1.3590	2.4097	3.5188	1.0933	3.9805	2.1319	3.2584	3.2584
C5	2.4900	1.5225	1.3590	2.8858		2.5466	3.6357	2.1503	3.9771	1.0952	3.5364	2.1615	2.1615
C6	2.4900	1.5225	2.8858	1.3590	2.5466		3.6357	3.9771	2.1503	3.5364	1.0952	2.1615	2.1615
O7	1.2656	4.2400	2.4097	2.4097	3.6357	3.6357		2.6408	2.6408	4.5364	4.5364	4.9922	4.9922
H8	2.2067	3.5407	1.0933	3.5188	2.1503	3.9771	2.6408		4.3956	2.4922	5.0722	4.1842	4.1842
H9	2.2067	3.5407	3.5188	1.0933	3.9771	2.1503	2.6408	4.3956		5.0722	2.4922	4.1842	4.1842
H10	3.4881	2.2380	2.1319	3.9805	1.0952	3.5364	4.5364	2.4922	5.0722		4.4399	2.5730	2.5730
H11	3.4881	2.2380	3.9805	2.1319	3.5364	1.0952	4.5364	5.0722	2.4922	4.4399		2.5730	2.5730
H12	3.7530	1.1085	3.2584	3.2584	2.1615	2.1615	4.9922	4.1842	4.1842	2.5730	2.5730		1.7601
H13	3.7530	1.1085	3.2584	3.2584	2.1615	2.1615	4.9922	4.1842	4.1842	2.5730	2.5730	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.565	C1	C3	H8	116.285
C1	C4	C6	121.565	C1	C4	H9	116.285
C2	C5	C3	123.210	C2	C5	H10	116.565
C2	C6	C4	123.210	C2	C6	H11	116.565
C3	C1	C4	116.939	C3	C1	O7	121.530
C3	C5	H10	120.225	C4	C1	O7	121.530
C4	C6	H11	120.225	C5	C2	C6	113.511
C5	C2	H12	109.471	C5	C2	H13	109.471
C5	C3	H8	122.150	C6	C2	H12	109.471
C6	C2	H13	109.471	C6	C4	H9	122.150
H12	C2	H13	105.106

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

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

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