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	hartrees
Energy at 0K	-306.463647
Energy at 298.15K
HF Energy	-305.534208
Nuclear repulsion energy	268.354845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3069	4.49
2	A'	3248	3063	17.35
3	A'	3224	3040	10.78
4	A'	3218	3035	3.31
5	A'	3083	2908	1.75
6	A'	1751	1651	120.04
7	A'	1709	1611	33.20
8	A'	1648	1554	4.35
9	A'	1480	1396	2.37
10	A'	1474	1390	24.62
11	A'	1431	1349	10.12
12	A'	1379	1300	10.82
13	A'	1291	1217	18.04
14	A'	1222	1153	2.68
15	A'	1195	1126	12.95
16	A'	1029	970	12.56
17	A'	979	923	3.38
18	A'	959	904	1.57
19	A'	764	721	6.93
20	A'	581	548	0.56
21	A'	496	467	7.92
22	A'	454	428	10.20
23	A"	3123	2945	1.13
24	A"	1220	1151	3.36
25	A"	975	919	1.45
26	A"	947	893	0.33
27	A"	932	879	0.36
28	A"	795	749	7.09
29	A"	713	673	62.50
30	A"	530	500	6.18
31	A"	403	380	0.00
32	A"	252	238	0.02
33	A"	44i	41i	6.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.078	0.000
C2	1.274	0.344	0.000
C3	1.303	-1.010	0.000
C4	0.089	-1.817	0.000
C5	-1.126	-1.234	0.000
C6	-1.286	0.254	0.000
O7	-0.046	2.310	0.000
H8	2.182	0.942	0.000
H9	2.262	-1.526	0.000
H10	0.186	-2.899	0.000
H11	-2.031	-1.838	0.000
H12	-1.877	0.575	0.870
H13	-1.877	0.575	-0.870

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4701	2.4616	2.8964	2.5716	1.5275	1.2322	2.1861	3.4491	3.9817	3.5541	2.1286	2.1286
C2	1.4701		1.3551	2.4645	2.8724	2.5616	2.3671	1.0869	2.1152	3.4212	3.9606	3.2765	3.2765
C3	2.4616	1.3551		1.4570	2.4393	2.8813	3.5833	2.1409	1.0886	2.1945	3.4351	3.6579	3.6579
C4	2.8964	2.4645	1.4570		1.3482	2.4861	4.1285	3.4624	2.1916	1.0866	2.1204	3.2162	3.2162
C5	2.5716	2.8724	2.4393	1.3482		1.4964	3.7043	3.9593	3.4004	2.1201	1.0882	2.1430	2.1430
C6	1.5275	2.5616	2.8813	2.4861	1.4964		2.4006	3.5355	3.9693	3.4799	2.2212	1.0993	1.0993
O7	1.2322	2.3671	3.5833	4.1285	3.7043	2.4006		2.6140	4.4760	5.2138	4.5985	2.6676	2.6676
H8	2.1861	1.0869	2.1409	3.4624	3.9593	3.5355	2.6140		2.4691	4.3287	5.0475	4.1668	4.1668
H9	3.4491	2.1152	1.0886	2.1916	3.4004	3.9693	4.4760	2.4691		2.4890	4.3039	4.7220	4.7220
H10	3.9817	3.4212	2.1945	1.0866	2.1201	3.4799	5.2138	4.3287	2.4890		2.4573	4.1330	4.1330
H11	3.5541	3.9606	3.4351	2.1204	1.0882	2.2212	4.5985	5.0475	4.3039	2.4573		2.5704	2.5704
H12	2.1286	3.2765	3.6579	3.2162	2.1430	1.0993	2.6676	4.1668	4.7220	4.1330	2.5704		1.7397
H13	2.1286	3.2765	3.6579	3.2162	2.1430	1.0993	2.6676	4.1668	4.7220	4.1330	2.5704	1.7397

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.168	C1	C2	H8	116.715
C1	C6	C5	116.512	C1	C6	H12	107.135
C1	C6	H13	107.135	C2	C1	C6	117.409
C2	C1	O7	122.070	C2	C3	C4	122.381
C2	C3	H9	119.498	C3	C2	H8	122.117
C3	C4	C5	120.766	C3	C4	H10	118.522
C4	C3	H9	118.121	C4	C5	C6	121.764
C4	C5	H11	120.613	C5	C4	H10	120.712
C5	C6	H12	110.361	C5	C6	H13	110.361
C6	C1	O7	120.521	C6	C5	H11	117.624
H12	C6	H13	104.610

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

using model chemistry: MP2/6-31G*

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 (2,4-Cyclohexadienone)

using model chemistry: MP2/6-31G*

States and conformations

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