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	hartrees
Energy at 0K	-306.899338
Energy at 298.15K	-306.892558
HF Energy	-305.541888
Nuclear repulsion energy	270.439952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3393	3197	0.31
2	A₁	3355	3161	12.32
3	A₁	3182	2998	21.40
4	A₁	1989	1874	469.97
5	A₁	1873	1765	0.00
6	A₁	1598	1505	5.36
7	A₁	1544	1454	3.09
8	A₁	1297	1222	8.48
9	A₁	1043	983	3.96
10	A₁	936	882	4.46
11	A₁	822	774	2.07
12	A₁	538	507	3.55
13	A₂	1334	1257	0.00
14	A₂	1128	1063	0.00
15	A₂	826	778	0.00
16	A₂	396	373	0.00
17	B₁	3202	3017	18.86
18	B₁	1150	1084	0.93
19	B₁	1056	995	33.68
20	B₁	935	881	60.09
21	B₁	637	600	14.91
22	B₁	342	322	3.15
23	B₁	135	127	2.07
24	B₂	3391	3195	21.08
25	B₂	3355	3161	17.54
26	B₂	1838	1732	1.34
27	B₂	1556	1466	30.62
28	B₂	1522	1434	6.78
29	B₂	1388	1307	41.80
30	B₂	1243	1171	10.62
31	B₂	1062	1001	5.53
32	B₂	618	582	0.12
33	B₂	491	463	20.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.825
C3	0.000	1.253	0.333
C4	0.000	-1.253	0.333
C5	0.000	1.253	-1.013
C6	0.000	-1.253	-1.013
O7	0.000	0.000	2.345
H8	0.000	2.175	0.907
H9	0.000	-2.175	0.907
H10	0.000	2.196	-1.556
H11	0.000	-2.196	-1.556
H12	0.869	0.000	-2.500
H13	-0.869	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9325	1.4734	1.4734	2.4630	2.4630	1.2371	2.1844	2.1844	3.4527	3.4527	3.7110	3.7110
C2	2.9325		2.4947	2.4947	1.4932	1.4932	4.1695	3.4920	3.4920	2.2126	2.2126	1.1008	1.1008
C3	1.4734	2.4947		2.5059	1.3452	2.8443	2.3705	1.0866	3.4760	2.1113	3.9326	3.2170	3.2170
C4	1.4734	2.4947	2.5059		2.8443	1.3452	2.3705	3.4760	1.0866	3.9326	2.1113	3.2170	3.2170
C5	2.4630	1.4932	1.3452	2.8443		2.5061	3.5837	2.1298	3.9292	1.0887	3.4919	2.1303	2.1303
C6	2.4630	1.4932	2.8443	1.3452	2.5061		3.5837	3.9292	2.1298	3.4919	1.0887	2.1303	2.1303
O7	1.2371	4.1695	2.3705	2.3705	3.5837	3.5837		2.6073	2.6073	4.4769	4.4769	4.9222	4.9222
H8	2.1844	3.4920	1.0866	3.4760	2.1298	3.9292	2.6073		4.3503	2.4636	5.0178	4.1347	4.1347
H9	2.1844	3.4920	3.4760	1.0866	3.9292	2.1298	2.6073	4.3503		5.0178	2.4636	4.1347	4.1347
H10	3.4527	2.2126	2.1113	3.9326	1.0887	3.4919	4.4769	2.4636	5.0178		4.3925	2.5436	2.5436
H11	3.4527	2.2126	3.9326	2.1113	3.4919	1.0887	4.4769	5.0178	2.4636	4.3925		2.5436	2.5436
H12	3.7110	1.1008	3.2170	3.2170	2.1303	2.1303	4.9222	4.1347	4.1347	2.5436	2.5436		1.7386
H13	3.7110	1.1008	3.2170	3.2170	2.1303	2.1303	4.9222	4.1347	4.1347	2.5436	2.5436	1.7386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.370	C1	C3	H8	116.486
C1	C4	C6	121.370	C1	C4	H9	116.486
C2	C5	C3	123.157	C2	C5	H10	116.920
C2	C6	C4	123.157	C2	C6	H11	116.920
C3	C1	C4	117.003	C3	C1	O7	121.499
C3	C5	H10	119.923	C4	C1	O7	121.499
C4	C6	H11	119.923	C5	C2	C6	113.943
C5	C2	H12	109.455	C5	C2	H13	109.455
C5	C3	H8	122.144	C6	C2	H12	109.455
C6	C2	H13	109.455	C6	C4	H9	122.144
H12	C2	H13	104.667

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

using model chemistry: G2

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: G2

States and conformations

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