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	hartrees
Energy at 0K	-306.562680
Energy at 298.15K	-306.569271
HF Energy	-305.563814
Nuclear repulsion energy	266.991380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3094	0.28
2	A₁	3196	3058	6.02
3	A₁	3046	2915	15.11
4	A₁	1845	1765	203.12
5	A₁	1741	1666	0.61
6	A₁	1451	1388	8.19
7	A₁	1420	1358	3.13
8	A₁	1191	1139	3.80
9	A₁	962	921	3.24
10	A₁	899	860	6.42
11	A₁	779	746	2.03
12	A₁	500	478	1.50
13	A₂	1216	1163	0.00
14	A₂	1010	966	0.00
15	A₂	755	722	0.00
16	A₂	357	341	0.00
17	B₁	3079	2946	10.33
18	B₁	1019	975	1.59
19	B₁	965	923	21.60
20	B₁	852	815	35.70
21	B₁	579	554	17.86
22	B₁	294	281	2.51
23	B₁	120	115	0.93
24	B₂	3232	3092	15.87
25	B₂	3196	3057	13.08
26	B₂	1718	1644	1.62
27	B₂	1448	1385	36.37
28	B₂	1399	1338	4.76
29	B₂	1283	1227	21.88
30	B₂	1145	1095	7.10
31	B₂	1008	965	4.88
32	B₂	576	551	0.22
33	B₂	453	433	14.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.126
C2	0.000	0.000	-1.838
C3	0.000	1.266	0.334
C4	0.000	-1.266	0.334
C5	0.000	1.264	-1.015
C6	0.000	-1.264	-1.015
O7	0.000	0.000	2.346
H8	0.000	2.197	0.913
H9	0.000	-2.197	0.913
H10	0.000	2.214	-1.564
H11	0.000	-2.214	-1.564
H12	0.879	0.000	-2.514
H13	-0.879	0.000	-2.514

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9640	1.4932	1.4932	2.4864	2.4864	1.2196	2.2069	2.2069	3.4846	3.4846	3.7446	3.7446
C2	2.9640		2.5142	2.5142	1.5076	1.5076	4.1836	3.5199	3.5199	2.2311	2.2311	1.1091	1.1091
C3	1.4932	2.5142		2.5320	1.3497	2.8671	2.3767	1.0956	3.5105	2.1224	3.9645	3.2385	3.2385
C4	1.4932	2.5142	2.5320		2.8671	1.3497	2.3767	3.5105	1.0956	3.9645	2.1224	3.2385	3.2385
C5	2.4864	1.5076	1.3497	2.8671		2.5271	3.5907	2.1418	3.9609	1.0979	3.5209	2.1483	2.1483
C6	2.4864	1.5076	2.8671	1.3497	2.5271		3.5907	3.9609	2.1418	3.5209	1.0979	2.1483	2.1483
O7	1.2196	4.1836	2.3767	2.3767	3.5907	3.5907		2.6227	2.6227	4.4936	4.4936	4.9385	4.9385
H8	2.2069	3.5199	1.0956	3.5105	2.1418	3.9609	2.6227		4.3931	2.4771	5.0588	4.1639	4.1639
H9	2.2069	3.5199	3.5105	1.0956	3.9609	2.1418	2.6227	4.3931		5.0588	2.4771	4.1639	4.1639
H10	3.4846	2.2311	2.1224	3.9645	1.0979	3.5209	4.4936	2.4771	5.0588		4.4286	2.5647	2.5647
H11	3.4846	2.2311	3.9645	2.1224	3.5209	1.0979	4.4936	5.0588	2.4771	4.4286		2.5647	2.5647
H12	3.7446	1.1091	3.2385	3.2385	2.1483	2.1483	4.9385	4.1639	4.1639	2.5647	2.5647		1.7587
H13	3.7446	1.1091	3.2385	3.2385	2.1483	2.1483	4.9385	4.1639	4.1639	2.5647	2.5647	1.7587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.919	C1	C3	H8	116.119
C1	C4	C6	121.919	C1	C4	H9	116.119
C2	C5	C3	123.167	C2	C5	H10	116.930
C2	C6	C4	123.167	C2	C6	H11	116.930
C3	C1	C4	115.953	C3	C1	O7	122.023
C3	C5	H10	119.903	C4	C1	O7	122.023
C4	C6	H11	119.903	C5	C2	C6	113.875
C5	C2	H12	109.419	C5	C2	H13	109.419
C5	C3	H8	121.962	C6	C2	H12	109.419
C6	C2	H13	109.419	C6	C4	H9	121.962
H12	C2	H13	104.903

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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