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	hartrees
Energy at 0K	-306.312317
Energy at 298.15K	-306.319109
HF Energy	-305.541381
Nuclear repulsion energy	270.114358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3343	3088	0.11
2	A₁	3305	3053	6.26
3	A₁	3144	2904	11.39
4	A₁	1918	1772	338.75
5	A₁	1828	1689	1.66
6	A₁	1553	1434	10.37
7	A₁	1501	1386	3.33
8	A₁	1266	1170	6.19
9	A₁	1017	940	3.48
10	A₁	933	862	6.39
11	A₁	814	752	1.95
12	A₁	525	485	2.70
13	A₂	1289	1191	0.00
14	A₂	1064	983	0.00
15	A₂	795	734	0.00
16	A₂	376	348	0.00
17	B₁	3170	2928	10.31
18	B₁	1088	1005	4.51
19	B₁	1016	938	19.64
20	B₁	885	817	59.45
21	B₁	608	562	16.27
22	B₁	311	287	2.90
23	B₁	125	115	1.64
24	B₂	3341	3086	13.59
25	B₂	3304	3052	14.72
26	B₂	1800	1663	2.53
27	B₂	1520	1404	36.57
28	B₂	1483	1370	3.93
29	B₂	1360	1256	30.70
30	B₂	1215	1122	8.75
31	B₂	1053	973	5.72
32	B₂	605	559	0.20
33	B₂	476	440	18.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.106
C2	0.000	0.000	-1.815
C3	0.000	1.255	0.329
C4	0.000	-1.255	0.329
C5	0.000	1.252	-1.000
C6	0.000	-1.252	-1.000
O7	0.000	0.000	2.319
H8	0.000	2.169	0.902
H9	0.000	-2.169	0.902
H10	0.000	2.187	-1.544
H11	0.000	-2.187	-1.544
H12	0.866	0.000	-2.483
H13	-0.866	0.000	-2.483

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9213	1.4766	1.4766	2.4504	2.4504	1.2122	2.1789	2.1789	3.4359	3.4359	3.6920	3.6920
C2	2.9213		2.4843	2.4843	1.4941	1.4941	4.1335	3.4771	3.4771	2.2035	2.2035	1.0935	1.0935
C3	1.4766	2.4843		2.5108	1.3288	2.8379	2.3526	1.0790	3.4724	2.0915	3.9186	3.1985	3.1985
C4	1.4766	2.4843	2.5108		2.8379	1.3288	2.3526	3.4724	1.0790	3.9186	2.0915	3.1985	3.1985
C5	2.4504	1.4941	1.3288	2.8379		2.5044	3.5469	2.1119	3.9148	1.0814	3.4817	2.1252	2.1252
C6	2.4504	1.4941	2.8379	1.3288	2.5044		3.5469	3.9148	2.1119	3.4817	1.0814	2.1252	2.1252
O7	1.2122	4.1335	2.3526	2.3526	3.5469	3.5469		2.5907	2.5907	4.4385	4.4385	4.8787	4.8787
H8	2.1789	3.4771	1.0790	3.4724	2.1119	3.9148	2.5907		4.3387	2.4463	4.9960	4.1128	4.1128
H9	2.1789	3.4771	3.4724	1.0790	3.9148	2.1119	2.5907	4.3387		4.9960	2.4463	4.1128	4.1128
H10	3.4359	2.2035	2.0915	3.9186	1.0814	3.4817	4.4385	2.4463	4.9960		4.3736	2.5325	2.5325
H11	3.4359	2.2035	3.9186	2.0915	3.4817	1.0814	4.4385	4.9960	2.4463	4.3736		2.5325	2.5325
H12	3.6920	1.0935	3.1985	3.1985	2.1252	2.1252	4.8787	4.1128	4.1128	2.5325	2.5325		1.7318
H13	3.6920	1.0935	3.1985	3.1985	2.1252	2.1252	4.8787	4.1128	4.1128	2.5325	2.5325	1.7318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.634	C1	C3	H8	116.119
C1	C4	C6	121.634	C1	C4	H9	116.119
C2	C5	C3	123.196	C2	C5	H10	116.743
C2	C6	C4	123.196	C2	C6	H11	116.743
C3	C1	C4	116.457	C3	C1	O7	121.771
C3	C5	H10	120.061	C4	C1	O7	121.771
C4	C6	H11	120.061	C5	C2	C6	113.883
C5	C2	H12	109.459	C5	C2	H13	109.459
C5	C3	H8	122.247	C6	C2	H12	109.459
C6	C2	H13	109.459	C6	C4	H9	122.247
H12	C2	H13	104.722

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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