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	hartrees
Energy at 0K	-305.972951
Energy at 298.15K	-305.979716
HF Energy	-305.412354
Nuclear repulsion energy	267.451568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3087	0.00
2	A₁	3254	3052	6.52
3	A₁	3088	2896	12.31
4	A₁	1822	1708	163.06
5	A₁	1742	1634	90.01
6	A₁	1566	1468	13.00
7	A₁	1493	1400	0.25
8	A₁	1273	1194	7.28
9	A₁	1018	955	3.85
10	A₁	913	856	6.53
11	A₁	802	752	0.88
12	A₁	528	495	3.10
13	A₂	1280	1200	0.00
14	A₂	1048	983	0.00
15	A₂	784	735	0.00
16	A₂	377	354	0.00
17	B₁	3109	2916	13.06
18	B₁	1088	1020	8.39
19	B₁	1009	946	8.94
20	B₁	842	790	77.83
21	B₁	601	563	18.01
22	B₁	307	288	2.78
23	B₁	119	112	1.95
24	B₂	3288	3084	23.28
25	B₂	3253	3050	15.35
26	B₂	1759	1650	3.30
27	B₂	1494	1401	25.59
28	B₂	1460	1369	3.43
29	B₂	1361	1276	31.35
30	B₂	1221	1145	11.39
31	B₂	1042	977	7.73
32	B₂	614	575	0.44
33	B₂	468	439	17.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.837
C3	0.000	1.262	0.332
C4	0.000	-1.262	0.332
C5	0.000	1.263	-1.010
C6	0.000	-1.263	-1.010
O7	0.000	0.000	2.353
H8	0.000	2.179	0.909
H9	0.000	-2.179	0.909
H10	0.000	2.201	-1.556
H11	0.000	-2.201	-1.556
H12	0.872	0.000	-2.506
H13	-0.872	0.000	-2.506

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9448	1.4818	1.4818	2.4662	2.4662	1.2455	2.1881	2.1881	3.4555	3.4555	3.7172	3.7172
C2	2.9448		2.5097	2.5097	1.5096	1.5096	4.1903	3.5054	3.5054	2.2186	2.2186	1.0988	1.0988
C3	1.4818	2.5097		2.5250	1.3423	2.8602	2.3832	1.0829	3.4895	2.1084	3.9445	3.2259	3.2259
C4	1.4818	2.5097	2.5250		2.8602	1.3423	2.3832	3.4895	1.0829	3.9445	2.1084	3.2259	3.2259
C5	2.4662	1.5096	1.3423	2.8602		2.5262	3.5930	2.1266	3.9410	1.0849	3.5066	2.1428	2.1428
C6	2.4662	1.5096	2.8602	1.3423	2.5262		3.5930	3.9410	2.1266	3.5066	1.0849	2.1428	2.1428
O7	1.2455	4.1903	2.3832	2.3832	3.5930	3.5930		2.6143	2.6143	4.4863	4.4863	4.9366	4.9366
H8	2.1881	3.5054	1.0829	3.4895	2.1266	3.9410	2.6143		4.3580	2.4651	5.0258	4.1433	4.1433
H9	2.1881	3.5054	3.4895	1.0829	3.9410	2.1266	2.6143	4.3580		5.0258	2.4651	4.1433	4.1433
H10	3.4555	2.2186	2.1084	3.9445	1.0849	3.5066	4.4863	2.4651	5.0258		4.4015	2.5505	2.5505
H11	3.4555	2.2186	3.9445	2.1084	3.5066	1.0849	4.4863	5.0258	2.4651	4.4015		2.5505	2.5505
H12	3.7172	1.0988	3.2259	3.2259	2.1428	2.1428	4.9366	4.1433	4.1433	2.5505	2.5505		1.7438
H13	3.7172	1.0988	3.2259	3.2259	2.1428	2.1428	4.9366	4.1433	4.1433	2.5505	2.5505	1.7438

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.598	C1	C3	H8	116.241
C1	C4	C6	121.598	C1	C4	H9	116.241
C2	C5	C3	123.176	C2	C5	H10	116.591
C2	C6	C4	123.176	C2	C6	H11	116.591
C3	C1	C4	116.857	C3	C1	O7	121.572
C3	C5	H10	120.233	C4	C1	O7	121.572
C4	C6	H11	120.233	C5	C2	C6	113.594
C5	C2	H12	109.466	C5	C2	H13	109.466
C5	C3	H8	122.160	C6	C2	H12	109.466
C6	C2	H13	109.466	C6	C4	H9	122.160
H12	C2	H13	105.028

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

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

States and conformations

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