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	hartrees
Energy at 0K	-305.655623
Energy at 298.15K	-305.662484
HF Energy	-305.655623
Nuclear repulsion energy	271.264221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3040	5.63
2	A'	3343	3030	22.01
3	A'	3320	3009	15.51
4	A'	3312	3002	0.30
5	A'	3171	2874	6.48
6	A'	1947	1765	437.45
7	A'	1849	1676	10.30
8	A'	1777	1610	23.98
9	A'	1561	1415	6.79
10	A'	1543	1399	21.60
11	A'	1517	1375	6.00
12	A'	1471	1333	13.34
13	A'	1350	1223	23.24
14	A'	1286	1166	7.20
15	A'	1251	1133	15.15
16	A'	1053	955	14.24
17	A'	1023	928	0.50
18	A'	995	902	3.96
19	A'	789	715	7.49
20	A'	618	560	0.88
21	A'	524	475	13.07
22	A'	494	448	12.82
23	A"	3198	2898	4.72
24	A"	1310	1188	6.59
25	A"	1140	1033	0.63
26	A"	1123	1018	0.94
27	A"	1049	950	1.15
28	A"	889	806	6.20
29	A"	806	731	80.95
30	A"	592	537	6.14
31	A"	482	437	0.01
32	A"	299	271	0.27
33	A"	67	61	6.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.067	0.000
C2	1.272	0.344	0.000
C3	1.292	-0.981	0.000
C4	0.077	-1.793	0.000
C5	-1.111	-1.225	0.000
C6	-1.278	0.259	0.000
O7	-0.047	2.259	0.000
H8	2.169	0.929	0.000
H9	2.237	-1.489	0.000
H10	0.172	-2.861	0.000
H11	-2.000	-1.825	0.000
H12	-1.858	0.574	0.862
H13	-1.858	0.574	-0.862

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4632	2.4217	2.8615	2.5469	1.5123	1.1931	2.1732	3.3968	3.9319	3.5164	2.1068	2.1068
C2	1.4632		1.3253	2.4486	2.8528	2.5515	2.3256	1.0710	2.0715	3.3886	3.9255	3.2547	3.2547
C3	2.4217	1.3253		1.4610	2.4148	2.8532	3.5062	2.1024	1.0731	2.1882	3.3978	3.6170	3.6170
C4	2.8615	2.4486	1.4610		1.3170	2.4591	4.0546	3.4334	2.1811	1.0718	2.0770	3.1769	3.1769
C5	2.5469	2.8528	2.4148	1.3170		1.4928	3.6429	3.9237	3.3582	2.0788	1.0728	2.1301	2.1301
C6	1.5123	2.5515	2.8532	2.4591	1.4928		2.3492	3.5115	3.9256	3.4400	2.2054	1.0859	1.0859
O7	1.1931	2.3256	3.5062	4.0546	3.6429	2.3492		2.5842	4.3894	5.1250	4.5275	2.6199	2.6199
H8	2.1732	1.0710	2.1024	3.4334	3.9237	3.5115	2.5842		2.4194	4.2844	4.9964	4.1334	4.1334
H9	3.3968	2.0715	1.0731	2.1811	3.3582	3.9256	4.3894	2.4194		2.4797	4.2499	4.6657	4.6657
H10	3.9319	3.3886	2.1882	1.0718	2.0788	3.4400	5.1250	4.2844	2.4797		2.4054	4.0818	4.0818
H11	3.5164	3.9255	3.3978	2.0770	1.0728	2.2054	4.5275	4.9964	4.2499	2.4054		2.5536	2.5536
H12	2.1068	3.2547	3.6170	3.1769	2.1301	1.0859	2.6199	4.1334	4.6657	4.0818	2.5536		1.7244
H13	2.1068	3.2547	3.6170	3.1769	2.1301	1.0859	2.6199	4.1334	4.6657	4.0818	2.5536	1.7244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.472	C1	C2	H8	117.241
C1	C6	C5	115.884	C1	C6	H12	107.221
C1	C6	H13	107.221	C2	C1	C6	118.060
C2	C1	O7	121.874	C2	C3	C4	122.918
C2	C3	H9	119.093	C3	C2	H8	122.287
C3	C4	C5	120.654	C3	C4	H10	118.724
C4	C3	H9	117.989	C4	C5	C6	122.012
C4	C5	H11	120.371	C5	C4	H10	120.622
C5	C6	H12	110.392	C5	C6	H13	110.392
C6	C1	O7	120.066	C6	C5	H11	117.617
H12	C6	H13	105.123

All results from a given calculation for C₆H₆O (2,4-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	0.274
2	C	-0.137
3	C	-0.074
4	C	-0.063
5	C	-0.176
6	C	0.070
7	O	-0.439
8	H	0.107
9	H	0.100
10	H	0.101
11	H	0.086
12	H	0.075
13	H	0.075

	x	y	z	Total
	-0.308	-3.817	0.000	3.829
CHELPG
AIM
ESP

	x	y	z
x	10.734	-0.162	0.000
y	-0.162	12.325	0.000
z	0.000	0.000	6.222

<r²>	184.450
(<r²>)^1/2	13.581

All results from a given calculation for C6H6O (2,4-Cyclohexadienone)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆O (2,4-Cyclohexadienone)