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	hartrees
Energy at 0K	-305.647405
Energy at 298.15K	-305.654007
HF Energy	-305.647405
Nuclear repulsion energy	268.477373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3086	4.59
2	A'	3246	3076	11.19
3	A'	3224	3056	7.85
4	A'	3212	3044	1.00
5	A'	3068	2908	0.97
6	A'	1765	1673	121.56
7	A'	1734	1644	68.92
8	A'	1662	1575	21.00
9	A'	1482	1405	7.33
10	A'	1467	1390	30.01
11	A'	1443	1368	9.59
12	A'	1375	1303	6.60
13	A'	1291	1224	10.75
14	A'	1250	1185	5.25
15	A'	1187	1125	35.66
16	A'	1015	962	17.93
17	A'	975	924	0.14
18	A'	958	908	5.33
19	A'	746	707	6.49
20	A'	596	565	1.54
21	A'	505	479	8.74
22	A'	452	428	7.93
23	A"	3098	2936	0.27
24	A"	1277	1210	3.87
25	A"	1086	1029	2.32
26	A"	1046	991	0.57
27	A"	979	928	6.29
28	A"	850	806	3.44
29	A"	759	719	85.91
30	A"	564	535	18.68
31	A"	472	448	0.15
32	A"	278	264	0.12
33	A"	67	64	7.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.085	0.000
C2	1.265	0.336	0.000
C3	1.299	-1.007	0.000
C4	0.087	-1.816	0.000
C5	-1.118	-1.239	0.000
C6	-1.282	0.250	0.000
O7	-0.044	2.320	0.000
H8	2.170	0.928	0.000
H9	2.253	-1.523	0.000
H10	0.186	-2.895	0.000
H11	-2.020	-1.842	0.000
H12	-1.872	0.561	0.874
H13	-1.872	0.561	-0.874

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4701	2.4624	2.9024	2.5787	1.5300	1.2361	2.1757	3.4464	3.9838	3.5559	2.1313	2.1313
C2	1.4701		1.3439	2.4540	2.8572	2.5491	2.3770	1.0812	2.1055	3.4066	3.9418	3.2647	3.2647
C3	2.4624	1.3439		1.4571	2.4285	2.8711	3.5881	2.1225	1.0848	2.1914	3.4223	3.6441	3.6441
C4	2.9024	2.4540	1.4571		1.3369	2.4789	4.1384	3.4455	2.1858	1.0829	2.1074	3.2025	3.2025
C5	2.5787	2.8572	2.4285	1.3369		1.4977	3.7173	3.9384	3.3837	2.1079	1.0846	2.1383	2.1383
C6	1.5300	2.5491	2.8711	2.4789	1.4977		2.4120	3.5183	3.9551	3.4705	2.2179	1.0995	1.0995
O7	1.2361	2.3770	3.5881	4.1384	3.7173	2.4120		2.6153	4.4774	5.2198	4.6069	2.6829	2.6829
H8	2.1757	1.0812	2.1225	3.4455	3.9384	3.5183	2.6153		2.4528	4.3074	5.0230	4.1518	4.1518
H9	3.4464	2.1055	1.0848	2.1858	3.3837	3.9551	4.4774	2.4528		2.4811	4.2852	4.7039	4.7039
H10	3.9838	3.4066	2.1914	1.0829	2.1079	3.4705	5.2198	4.3074	2.4811		2.4443	4.1162	4.1162
H11	3.5559	3.9418	3.4223	2.1074	1.0846	2.2179	4.6069	5.0230	4.2852	2.4443		2.5613	2.5613
H12	2.1313	3.2647	3.6441	3.2025	2.1383	1.0995	2.6829	4.1518	4.7039	4.1162	2.5613		1.7482
H13	2.1313	3.2647	3.6441	3.2025	2.1383	1.0995	2.6829	4.1518	4.7039	4.1162	2.5613	1.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.036	C1	C2	H8	116.194
C1	C6	C5	116.788	C1	C6	H12	107.161
C1	C6	H13	107.161	C2	C1	C6	116.331
C2	C1	O7	122.655	C2	C3	C4	122.301
C2	C3	H9	119.826	C3	C2	H8	121.770
C3	C4	C5	120.669	C3	C4	H10	118.510
C4	C3	H9	117.873	C4	C5	C6	121.875
C4	C5	H11	120.632	C5	C4	H10	120.821
C5	C6	H12	109.885	C5	C6	H13	109.885
C6	C1	O7	121.013	C6	C5	H11	117.493
H12	C6	H13	105.314

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

using model chemistry: wB97X-D/3-21G*

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	0.436
2	C	-0.255
3	C	-0.212
4	C	-0.228
5	C	-0.174
6	C	-0.572
7	O	-0.489
8	H	0.243
9	H	0.238
10	H	0.228
11	H	0.231
12	H	0.277
13	H	0.277

	x	y	z	Total
	-0.411	-3.336	0.000	3.361
CHELPG
AIM
ESP

	x	y	z
x	9.613	-0.055	0.000
y	-0.055	11.120	0.000
z	0.000	0.000	3.504

<r²>	187.073
(<r²>)^1/2	13.677

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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