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	hartrees
Energy at 0K	-305.747714
Energy at 298.15K	-305.754272
Nuclear repulsion energy	267.741852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3109	5.72
2	A'	3211	3098	18.58
3	A'	3185	3073	12.53
4	A'	3179	3067	0.64
5	A'	3030	2924	1.46
6	A'	1713	1653	56.89
7	A'	1685	1626	113.92
8	A'	1613	1556	22.81
9	A'	1471	1419	5.15
10	A'	1464	1412	25.00
11	A'	1434	1384	8.00
12	A'	1352	1305	3.85
13	A'	1274	1230	10.20
14	A'	1236	1193	5.23
15	A'	1162	1121	35.31
16	A'	1001	966	15.57
17	A'	964	930	0.24
18	A'	945	912	5.09
19	A'	732	707	6.75
20	A'	589	568	1.74
21	A'	498	481	9.12
22	A'	442	427	7.17
23	A"	3049	2942	1.39
24	A"	1259	1215	3.10
25	A"	1062	1025	1.85
26	A"	1022	987	0.63
27	A"	966	932	4.92
28	A"	840	810	3.94
29	A"	746	720	69.62
30	A"	561	542	15.37
31	A"	466	449	0.16
32	A"	280	270	0.11
33	A"	70	67	6.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.089	0.000
C2	1.264	0.341	0.000
C3	1.304	-1.008	0.000
C4	0.094	-1.823	0.000
C5	-1.119	-1.248	0.000
C6	-1.288	0.246	0.000
O7	-0.046	2.330	0.000
H8	2.167	0.940	0.000
H9	2.259	-1.523	0.000
H10	0.200	-2.902	0.000
H11	-2.023	-1.850	0.000
H12	-1.881	0.555	0.874
H13	-1.881	0.555	-0.874

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4689	2.4698	2.9140	2.5915	1.5398	1.2413	2.1719	3.4540	3.9962	3.5682	2.1424	2.1424
C2	1.4689		1.3500	2.4605	2.8646	2.5540	2.3813	1.0831	2.1134	3.4131	3.9503	3.2717	3.2717
C3	2.4698	1.3500		1.4589	2.4348	2.8793	3.6006	2.1306	1.0855	2.1918	3.4314	3.6543	3.6543
C4	2.9140	2.4605	1.4589		1.3424	2.4880	4.1553	3.4542	2.1864	1.0839	2.1167	3.2127	3.2127
C5	2.5915	2.8646	2.4348	1.3424		1.5033	3.7354	3.9477	3.3898	2.1155	1.0858	2.1439	2.1439
C6	1.5398	2.5540	2.8793	2.4880	1.5033		2.4262	3.5239	3.9641	3.4816	2.2209	1.1010	1.1010
O7	1.2413	2.3813	3.6006	4.1553	3.7354	2.4262		2.6130	4.4899	5.2374	4.6238	2.6989	2.6989
H8	2.1719	1.0831	2.1306	3.4542	3.9477	3.5239	2.6130		2.4647	4.3159	5.0334	4.1593	4.1593
H9	3.4540	2.1134	1.0855	2.1864	3.3898	3.9641	4.4899	2.4647		2.4784	4.2947	4.7148	4.7148
H10	3.9962	3.4131	2.1918	1.0839	2.1155	3.4816	5.2374	4.3159	2.4784		2.4590	4.1287	4.1287
H11	3.5682	3.9503	3.4314	2.1167	1.0858	2.2209	4.6238	5.0334	4.2947	2.4590		2.5630	2.5630
H12	2.1424	3.2717	3.6543	3.2127	2.1439	1.1010	2.6989	4.1593	4.7148	4.1287	2.5630		1.7488
H13	2.1424	3.2717	3.6543	3.2127	2.1439	1.1010	2.6989	4.1593	4.7148	4.1287	2.5630	1.7488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.306	C1	C2	H8	115.829
C1	C6	C5	116.769	C1	C6	H12	107.270
C1	C6	H13	107.270	C2	C1	C6	116.160
C2	C1	O7	122.736	C2	C3	C4	122.273
C2	C3	H9	120.002	C3	C2	H8	121.866
C3	C4	C5	120.672	C3	C4	H10	118.338
C4	C3	H9	117.725	C4	C5	C6	121.821
C4	C5	H11	120.954	C5	C4	H10	120.991
C5	C6	H12	109.856	C5	C6	H13	109.856
C6	C1	O7	121.104	C6	C5	H11	117.225
H12	C6	H13	105.162

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

using model chemistry: B3LYP/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	0.419
2	C	-0.214
3	C	-0.182
4	C	-0.192
5	C	-0.144
6	C	-0.523
7	O	-0.477
8	H	0.209
9	H	0.205
10	H	0.195
11	H	0.201
12	H	0.252
13	H	0.252

	x	y	z	Total
	-0.380	-3.283	0.000	3.304
CHELPG
AIM
ESP

	x	y	z
x	9.881	-0.007	0.000
y	-0.007	11.377	0.000
z	0.000	0.000	3.523

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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