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	hartrees
Energy at 0K	-307.441134
Energy at 298.15K	-307.447586
Nuclear repulsion energy	268.407582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3088	6.96
2	A'	3205	3078	26.95
3	A'	3180	3054	18.73
4	A'	3175	3049	1.58
5	A'	3028	2908	2.87
6	A'	1765	1695	245.25
7	A'	1712	1644	17.55
8	A'	1627	1562	28.92
9	A'	1462	1404	4.68
10	A'	1438	1381	19.82
11	A'	1415	1358	9.22
12	A'	1352	1298	8.06
13	A'	1259	1209	20.41
14	A'	1203	1155	4.44
15	A'	1170	1124	16.61
16	A'	1007	967	11.07
17	A'	961	923	3.36
18	A'	950	912	2.36
19	A'	750	720	7.59
20	A'	579	556	0.72
21	A'	494	474	11.18
22	A'	454	436	8.86
23	A"	3051	2930	3.07
24	A"	1204	1157	3.76
25	A"	1024	983	0.30
26	A"	992	953	0.93
27	A"	954	916	2.96
28	A"	821	788	2.84
29	A"	725	697	51.60
30	A"	544	522	5.66
31	A"	447	429	0.00
32	A"	272	261	0.00
33	A"	69	67	6.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.084	0.000
C2	1.273	0.349	0.000
C3	1.303	-1.004	0.000
C4	0.093	-1.817	0.000
C5	-1.121	-1.240	0.000
C6	-1.287	0.250	0.000
O7	-0.051	2.307	0.000
H8	2.178	0.949	0.000
H9	2.261	-1.520	0.000
H10	0.197	-2.898	0.000
H11	-2.024	-1.848	0.000
H12	-1.885	0.566	0.868
H13	-1.885	0.566	-0.868

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4696	2.4614	2.9020	2.5806	1.5338	1.2244	2.1823	3.4490	3.9870	3.5624	2.1388	2.1388
C2	1.4696		1.3535	2.4659	2.8735	2.5617	2.3638	1.0860	2.1146	3.4207	3.9615	3.2817	3.2817
C3	2.4614	1.3535		1.4574	2.4360	2.8778	3.5777	2.1399	1.0883	2.1934	3.4326	3.6580	3.6580
C4	2.9020	2.4659	1.4574		1.3445	2.4850	4.1264	3.4631	2.1882	1.0865	2.1178	3.2159	3.2159
C5	2.5806	2.8735	2.4360	1.3445		1.4991	3.7054	3.9595	3.3943	2.1182	1.0880	2.1444	2.1444
C6	1.5338	2.5617	2.8778	2.4850	1.4991		2.4002	3.5350	3.9654	3.4802	2.2229	1.1006	1.1006
O7	1.2244	2.3638	3.5777	4.1264	3.7054	2.4002		2.6106	4.4719	5.2113	4.5994	2.6737	2.6737
H8	2.1823	1.0860	2.1399	3.4631	3.9595	3.5350	2.6106		2.4704	4.3270	5.0475	4.1721	4.1721
H9	3.4490	2.1146	1.0883	2.1882	3.3943	3.9654	4.4719	2.4704		2.4820	4.2980	4.7217	4.7217
H10	3.9870	3.4207	2.1934	1.0865	2.1182	3.4802	5.2113	4.3270	2.4820		2.4572	4.1335	4.1335
H11	3.5624	3.9615	3.4326	2.1178	1.0880	2.2229	4.5994	5.0475	4.2980	2.4572		2.5685	2.5685
H12	2.1388	3.2817	3.6580	3.2159	2.1444	1.1006	2.6737	4.1721	4.7217	4.1335	2.5685		1.7370
H13	2.1388	3.2817	3.6580	3.2159	2.1444	1.1006	2.6737	4.1721	4.7217	4.1335	2.5685	1.7370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.299	C1	C2	H8	116.476
C1	C6	C5	116.603	C1	C6	H12	107.423
C1	C6	H13	107.423	C2	C1	C6	117.045
C2	C1	O7	122.403	C2	C3	C4	122.589
C2	C3	H9	119.602	C3	C2	H8	122.225
C3	C4	C5	120.733	C3	C4	H10	118.407
C4	C3	H9	117.809	C4	C5	C6	121.731
C4	C5	H11	120.691	C5	C4	H10	120.860
C5	C6	H12	110.207	C5	C6	H13	110.207
C6	C1	O7	120.552	C6	C5	H11	117.578
H12	C6	H13	104.212

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.443
2	C	-0.168
3	C	-0.122
4	C	-0.113
5	C	-0.104
6	C	-0.417
7	O	-0.485
8	H	0.148
9	H	0.148
10	H	0.138
11	H	0.144
12	H	0.195
13	H	0.195

	x	y	z	Total
	-0.334	-3.513	0.000	3.529
CHELPG
AIM
ESP

	x	y	z
x	10.538	-0.023	0.000
y	-0.023	12.048	0.000
z	0.000	0.000	4.266

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G*

States and conformations

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