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	hartrees
Energy at 0K	-305.414227
Energy at 298.15K	-305.421332
HF Energy	-305.414227
Nuclear repulsion energy	269.958857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3397	3068	0.03
2	A₁	3355	3029	6.91
3	A₁	3163	2856	15.33
4	A₁	1916	1730	327.53
5	A₁	1836	1658	88.43
6	A₁	1610	1454	13.94
7	A₁	1559	1407	0.28
8	A₁	1323	1195	11.76
9	A₁	1063	960	5.36
10	A₁	942	851	7.39
11	A₁	833	752	0.53
12	A₁	553	500	5.04
13	A₂	1349	1218	0.00
14	A₂	1161	1048	0.00
15	A₂	849	767	0.00
16	A₂	414	374	0.00
17	B₁	3185	2876	14.16
18	B₁	1182	1068	0.19
19	B₁	1071	967	36.98
20	B₁	938	847	80.73
21	B₁	652	589	22.92
22	B₁	354	320	4.00
23	B₁	140	126	2.37
24	B₂	3395	3065	19.10
25	B₂	3354	3028	16.62
26	B₂	1835	1657	3.25
27	B₂	1559	1407	28.07
28	B₂	1524	1376	1.40
29	B₂	1418	1280	39.75
30	B₂	1268	1145	12.48
31	B₂	1078	973	8.95
32	B₂	643	581	0.27
33	B₂	492	445	21.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.100
C2	0.000	0.000	-1.820
C3	0.000	1.254	0.329
C4	0.000	-1.254	0.329
C5	0.000	1.255	-0.999
C6	0.000	-1.255	-0.999
O7	0.000	0.000	2.326
H8	0.000	2.161	0.900
H9	0.000	-2.161	0.900
H10	0.000	2.184	-1.539
H11	0.000	-2.184	-1.539
H12	0.864	0.000	-2.483
H13	-0.864	0.000	-2.483

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9196	1.4714	1.4714	2.4454	2.4454	1.2262	2.1698	2.1698	3.4250	3.4250	3.6850	3.6850
C2	2.9196		2.4879	2.4879	1.4991	1.4991	4.1457	3.4740	3.4740	2.2018	2.2018	1.0892	1.0892
C3	1.4714	2.4879		2.5071	1.3285	2.8383	2.3576	1.0720	3.4616	2.0868	3.9121	3.1975	3.1975
C4	1.4714	2.4879	2.5071		2.8383	1.3285	2.3576	3.4616	1.0720	3.9121	2.0868	3.1975	3.1975
C5	2.4454	1.4991	1.3285	2.8383		2.5092	3.5540	2.1048	3.9081	1.0745	3.4805	2.1263	2.1263
C6	2.4454	1.4991	2.8383	1.3285	2.5092		3.5540	3.9081	2.1048	3.4805	1.0745	2.1263	2.1263
O7	1.2262	4.1457	2.3576	2.3576	3.5540	3.5540		2.5884	2.5884	4.4390	4.4390	4.8854	4.8854
H8	2.1698	3.4740	1.0720	3.4616	2.1048	3.9081	2.5884		4.3213	2.4394	4.9824	4.1061	4.1061
H9	2.1698	3.4740	3.4616	1.0720	3.9081	2.1048	2.5884	4.3213		4.9824	2.4394	4.1061	4.1061
H10	3.4250	2.2018	2.0868	3.9121	1.0745	3.4805	4.4390	2.4394	4.9824		4.3676	2.5312	2.5312
H11	3.4250	2.2018	3.9121	2.0868	3.4805	1.0745	4.4390	4.9824	2.4394	4.3676		2.5312	2.5312
H12	3.6850	1.0892	3.1975	3.1975	2.1263	2.1263	4.8854	4.1061	4.1061	2.5312	2.5312		1.7289
H13	3.6850	1.0892	3.1975	3.1975	2.1263	2.1263	4.8854	4.1061	4.1061	2.5312	2.5312	1.7289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.622	C1	C3	H8	116.219
C1	C4	C6	121.622	C1	C4	H9	116.219
C2	C5	C3	123.140	C2	C5	H10	116.678
C2	C6	C4	123.140	C2	C6	H11	116.678
C3	C1	C4	116.845	C3	C1	O7	121.577
C3	C5	H10	120.182	C4	C1	O7	121.577
C4	C6	H11	120.182	C5	C2	C6	113.631
C5	C2	H12	109.450	C5	C2	H13	109.450
C5	C3	H8	122.159	C6	C2	H12	109.450
C6	C2	H13	109.450	C6	C4	H9	122.159
H12	C2	H13	105.055

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.403
2	C	-0.415
3	C	-0.205
4	C	-0.205
5	C	-0.134
6	C	-0.134
7	O	-0.581
8	H	0.227
9	H	0.227
10	H	0.203
11	H	0.203
12	H	0.205
13	H	0.205

<r²>	186.921
(<r²>)^1/2	13.672

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

using model chemistry: HF/6-31G

States and conformations

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