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	hartrees
Energy at 0K	-307.559013
Energy at 298.15K	-307.565501
HF Energy	-307.559013
Nuclear repulsion energy	269.561682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3088	4.40
2	A'	3185	3082	17.35
3	A'	3161	3058	11.29
4	A'	3155	3052	2.35
5	A'	3015	2917	1.43
6	A'	1723	1667	307.90
7	A'	1690	1635	25.83
8	A'	1605	1552	32.60
9	A'	1450	1403	6.58
10	A'	1410	1364	4.53
11	A'	1401	1355	28.68
12	A'	1336	1293	7.92
13	A'	1250	1209	19.68
14	A'	1194	1156	5.21
15	A'	1162	1124	15.46
16	A'	999	967	13.59
17	A'	959	928	1.46
18	A'	948	918	5.93
19	A'	746	722	8.92
20	A'	581	562	1.03
21	A'	496	480	12.64
22	A'	457	442	8.36
23	A"	3032	2933	0.72
24	A"	1195	1156	4.14
25	A"	1029	996	0.41
26	A"	1007	974	1.01
27	A"	947	916	1.32
28	A"	817	790	4.76
29	A"	727	704	58.81
30	A"	541	523	7.55
31	A"	448	433	0.06
32	A"	273	264	0.03
33	A"	55	53	6.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.079	0.000
C2	1.268	0.347	0.000
C3	1.296	-0.999	0.000
C4	0.091	-1.809	0.000
C5	-1.117	-1.235	0.000
C6	-1.280	0.249	0.000
O7	-0.050	2.297	0.000
H8	2.171	0.942	0.000
H9	2.251	-1.512	0.000
H10	0.192	-2.885	0.000
H11	-2.015	-1.840	0.000
H12	-1.874	0.564	0.865
H13	-1.874	0.564	-0.865

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4637	2.4491	2.8889	2.5693	1.5259	1.2194	2.1754	3.4317	3.9687	3.5468	2.1271	2.1271
C2	1.4637		1.3465	2.4560	2.8617	2.5499	2.3536	1.0813	2.1029	3.4067	3.9445	3.2658	3.2658
C3	2.4491	1.3465		1.4520	2.4246	2.8628	3.5607	2.1285	1.0832	2.1857	3.4162	3.6390	3.6390
C4	2.8889	2.4560	1.4520		1.3370	2.4724	4.1083	3.4481	2.1797	1.0813	2.1059	3.1999	3.1999
C5	2.5693	2.8617	2.4246	1.3370		1.4927	3.6898	3.9429	3.3785	2.1061	1.0828	2.1351	2.1351
C6	1.5259	2.5499	2.8628	2.4724	1.4927		2.3895	3.5201	3.9453	3.4624	2.2143	1.0954	1.0954
O7	1.2194	2.3536	3.5607	4.1083	3.6898	2.3895		2.6022	4.4500	5.1881	4.5802	2.6604	2.6604
H8	2.1754	1.0813	2.1285	3.4481	3.9429	3.5201	2.6022		2.4548	4.3081	5.0257	4.1536	4.1536
H9	3.4317	2.1029	1.0832	2.1797	3.3785	3.9453	4.4500	2.4548		2.4744	4.2777	4.6977	4.6977
H10	3.9687	3.4067	2.1857	1.0813	2.1061	3.4624	5.1881	4.3081	2.4744		2.4415	4.1127	4.1127
H11	3.5468	3.9445	3.4162	2.1059	1.0828	2.2143	4.5802	5.0257	4.2777	2.4415		2.5591	2.5591
H12	2.1271	3.2658	3.6390	3.1999	2.1351	1.0954	2.6604	4.1536	4.6977	4.1127	2.5591		1.7297
H13	2.1271	3.2658	3.6390	3.1999	2.1351	1.0954	2.6604	4.1536	4.6977	4.1127	2.5591	1.7297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.210	C1	C2	H8	116.667
C1	C6	C5	116.672	C1	C6	H12	107.339
C1	C6	H13	107.339	C2	C1	C6	117.048
C2	C1	O7	122.349	C2	C3	C4	122.668
C2	C3	H9	119.484	C3	C2	H8	122.123
C3	C4	C5	120.709	C3	C4	H10	118.529
C4	C3	H9	117.847	C4	C5	C6	121.693
C4	C5	H11	120.615	C5	C4	H10	120.761
C5	C6	H12	110.222	C5	C6	H13	110.222
C6	C1	O7	120.603	C6	C5	H11	117.692
H12	C6	H13	104.280

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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