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	hartrees
Energy at 0K	-305.659607
Energy at 298.15K	-305.666624
HF Energy	-305.659607
Nuclear repulsion energy	271.197643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	3035	0.20
2	A₁	3309	2999	10.45
3	A₁	3146	2852	19.40
4	A₁	1946	1764	516.37
5	A₁	1846	1674	0.61
6	A₁	1568	1422	8.46
7	A₁	1533	1389	4.46
8	A₁	1285	1165	10.02
9	A₁	1043	945	3.76
10	A₁	929	842	5.36
11	A₁	814	738	2.84
12	A₁	538	487	3.54
13	A₂	1324	1200	0.00
14	A₂	1128	1022	0.00
15	A₂	826	749	0.00
16	A₂	399	362	0.00
17	B₁	3161	2865	11.91
18	B₁	1150	1043	1.31
19	B₁	1049	951	39.61
20	B₁	945	857	44.86
21	B₁	637	577	21.58
22	B₁	348	316	2.31
23	B₁	134	122	1.74
24	B₂	3347	3034	16.04
25	B₂	3308	2999	13.70
26	B₂	1809	1640	0.80
27	B₂	1542	1398	29.44
28	B₂	1506	1365	4.92
29	B₂	1377	1248	42.84
30	B₂	1231	1115	9.63
31	B₂	1052	953	5.35
32	B₂	616	558	0.36
33	B₂	493	447	18.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.105
C2	0.000	0.000	-1.807
C3	0.000	1.257	0.327
C4	0.000	-1.257	0.327
C5	0.000	1.252	-0.991
C6	0.000	-1.252	-0.991
O7	0.000	0.000	2.298
H8	0.000	2.167	0.896
H9	0.000	-2.167	0.896
H10	0.000	2.181	-1.533
H11	0.000	-2.181	-1.533
H12	0.864	0.000	-2.467
H13	-0.864	0.000	-2.467

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9118	1.4787	1.4787	2.4422	2.4422	1.1927	2.1774	2.1774	3.4229	3.4229	3.6755	3.6755
C2	2.9118		2.4768	2.4768	1.4944	1.4944	4.1045	3.4639	3.4639	2.1984	2.1984	1.0876	1.0876
C3	1.4787	2.4768		2.5150	1.3187	2.8353	2.3376	1.0727	3.4716	2.0767	3.9095	3.1839	3.1839
C4	1.4787	2.4768	2.5150		2.8353	1.3187	2.3376	3.4716	1.0727	3.9095	2.0767	3.1839	3.1839
C5	2.4422	1.4944	1.3187	2.8353		2.5049	3.5196	2.0969	3.9058	1.0750	3.4761	2.1198	2.1198
C6	2.4422	1.4944	2.8353	1.3187	2.5049		3.5196	3.9058	2.0969	3.4761	1.0750	2.1198	2.1198
O7	1.1927	4.1045	2.3376	2.3376	3.5196	3.5196		2.5814	2.5814	4.4080	4.4080	4.8429	4.8429
H8	2.1774	3.4639	1.0727	3.4716	2.0969	3.9058	2.5814		4.3346	2.4281	4.9805	4.0929	4.0929
H9	2.1774	3.4639	3.4716	1.0727	3.9058	2.0969	2.5814	4.3346		4.9805	2.4281	4.0929	4.0929
H10	3.4229	2.1984	2.0767	3.9095	1.0750	3.4761	4.4080	2.4281	4.9805		4.3625	2.5254	2.5254
H11	3.4229	2.1984	3.9095	2.0767	3.4761	1.0750	4.4080	4.9805	2.4281	4.3625		2.5254	2.5254
H12	3.6755	1.0876	3.1839	3.1839	2.1198	2.1198	4.8429	4.0929	4.0929	2.5254	2.5254		1.7279
H13	3.6755	1.0876	3.1839	3.1839	2.1198	2.1198	4.8429	4.0929	4.0929	2.5254	2.5254	1.7279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.525	C1	C3	H8	116.272
C1	C4	C6	121.525	C1	C4	H9	116.272
C2	C5	C3	123.277	C2	C5	H10	116.710
C2	C6	C4	123.277	C2	C6	H11	116.710
C3	C1	C4	116.515	C3	C1	O7	121.743
C3	C5	H10	120.013	C4	C1	O7	121.743
C4	C6	H11	120.013	C5	C2	C6	113.881
C5	C2	H12	109.352	C5	C2	H13	109.352
C5	C3	H8	122.203	C6	C2	H12	109.352
C6	C2	H13	109.352	C6	C4	H9	122.203
H12	C2	H13	105.188

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

using model chemistry: HF/Def2TZVPP

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	0.358
2	C	0.115
3	C	-0.134
4	C	-0.134
5	C	-0.136
6	C	-0.136
7	O	-0.443
8	H	0.109
9	H	0.109
10	H	0.087
11	H	0.087
12	H	0.059
13	H	0.059

<r²>	185.231
(<r²>)^1/2	13.610

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

using model chemistry: HF/Def2TZVPP

States and conformations

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