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	hartrees
Energy at 0K	-305.969867
Energy at 298.15K	-305.976632
HF Energy	-305.412479
Nuclear repulsion energy	267.534164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3081	0.00
2	A₁	3257	3046	6.40
3	A₁	3090	2890	12.02
4	A₁	1827	1709	167.06
5	A₁	1750	1637	79.53
6	A₁	1567	1465	13.21
7	A₁	1494	1398	0.33
8	A₁	1274	1192	6.94
9	A₁	1019	953	3.69
10	A₁	914	855	6.75
11	A₁	804	752	0.87
12	A₁	529	494	3.03
13	A₂	1280	1197	0.00
14	A₂	1047	979	0.00
15	A₂	782	732	0.00
16	A₂	377	353	0.00
17	B₁	3111	2910	13.01
18	B₁	1087	1017	8.76
19	B₁	1008	943	8.27
20	B₁	841	786	77.74
21	B₁	600	561	18.28
22	B₁	307	287	2.81
23	B₁	119	111	1.99
24	B₂	3290	3077	23.22
25	B₂	3255	3044	15.19
26	B₂	1763	1649	3.27
27	B₂	1495	1398	25.84
28	B₂	1461	1367	3.46
29	B₂	1363	1274	30.98
30	B₂	1222	1143	11.07
31	B₂	1043	975	7.63
32	B₂	614	575	0.41
33	B₂	469	439	17.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.836
C3	0.000	1.262	0.332
C4	0.000	-1.262	0.332
C5	0.000	1.263	-1.010
C6	0.000	-1.263	-1.010
O7	0.000	0.000	2.352
H8	0.000	2.179	0.909
H9	0.000	-2.179	0.909
H10	0.000	2.200	-1.556
H11	0.000	-2.200	-1.556
H12	0.872	0.000	-2.505
H13	-0.872	0.000	-2.505

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9440	1.4816	1.4816	2.4655	2.4655	1.2442	2.1879	2.1879	3.4548	3.4548	3.7165	3.7165
C2	2.9440		2.5091	2.5091	1.5094	1.5094	4.1882	3.5048	3.5048	2.2183	2.2183	1.0987	1.0987
C3	1.4816	2.5091		2.5247	1.3419	2.8597	2.3818	1.0829	3.4892	2.1080	3.9439	3.2253	3.2253
C4	1.4816	2.5091	2.5247		2.8597	1.3419	2.3818	3.4892	1.0829	3.9439	2.1080	3.2253	3.2253
C5	2.4655	1.5094	1.3419	2.8597		2.5260	3.5911	2.1261	3.9405	1.0848	3.5062	2.1427	2.1427
C6	2.4655	1.5094	2.8597	1.3419	2.5260		3.5911	3.9405	2.1261	3.5062	1.0848	2.1427	2.1427
O7	1.2442	4.1882	2.3818	2.3818	3.5911	3.5911		2.6133	2.6133	4.4845	4.4845	4.9346	4.9346
H8	2.1879	3.5048	1.0829	3.4892	2.1261	3.9405	2.6133		4.3577	2.4646	5.0252	4.1427	4.1427
H9	2.1879	3.5048	3.4892	1.0829	3.9405	2.1261	2.6133	4.3577		5.0252	2.4646	4.1427	4.1427
H10	3.4548	2.2183	2.1080	3.9439	1.0848	3.5062	4.4845	2.4646	5.0252		4.4010	2.5502	2.5502
H11	3.4548	2.2183	3.9439	2.1080	3.5062	1.0848	4.4845	5.0252	2.4646	4.4010		2.5502	2.5502
H12	3.7165	1.0987	3.2253	3.2253	2.1427	2.1427	4.9346	4.1427	4.1427	2.5502	2.5502		1.7437
H13	3.7165	1.0987	3.2253	3.2253	2.1427	2.1427	4.9346	4.1427	4.1427	2.5502	2.5502	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.596	C1	C3	H8	116.246
C1	C4	C6	121.596	C1	C4	H9	116.246
C2	C5	C3	123.175	C2	C5	H10	116.588
C2	C6	C4	123.175	C2	C6	H11	116.588
C3	C1	C4	116.863	C3	C1	O7	121.569
C3	C5	H10	120.238	C4	C1	O7	121.569
C4	C6	H11	120.238	C5	C2	C6	113.595
C5	C2	H12	109.467	C5	C2	H13	109.467
C5	C3	H8	122.158	C6	C2	H12	109.467
C6	C2	H13	109.467	C6	C4	H9	122.158
H12	C2	H13	105.023

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)