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	hartrees
Energy at 0K	-305.538575
Energy at 298.15K	-305.545428
HF Energy	-305.538575
Nuclear repulsion energy	270.570266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3399	3054	7.74
2	A'	3386	3042	30.14
3	A'	3365	3023	20.55
4	A'	3356	3016	0.05
5	A'	3204	2879	7.89
6	A'	1985	1784	391.52
7	A'	1875	1685	13.46
8	A'	1802	1619	25.07
9	A'	1577	1417	1.35
10	A'	1568	1409	23.77
11	A'	1528	1373	6.51
12	A'	1490	1339	13.13
13	A'	1365	1227	24.47
14	A'	1298	1166	6.84
15	A'	1263	1134	15.50
16	A'	1064	956	12.08
17	A'	1027	923	1.08
18	A'	1005	903	3.09
19	A'	797	716	6.95
20	A'	620	557	0.58
21	A'	525	472	12.48
22	A'	493	443	13.70
23	A"	3234	2906	7.25
24	A"	1325	1190	6.59
25	A"	1143	1027	0.82
26	A"	1122	1009	0.93
27	A"	1056	949	2.50
28	A"	895	804	4.48
29	A"	807	725	81.49
30	A"	594	534	3.32
31	A"	482	433	0.01
32	A"	297	267	0.23
33	A"	77	69	7.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.078	0.000
C2	1.278	0.339	0.000
C3	1.299	-0.992	0.000
C4	0.075	-1.803	0.000
C5	-1.118	-1.229	0.000
C6	-1.286	0.263	0.000
O7	-0.041	2.274	0.000
H8	2.174	0.931	0.000
H9	2.242	-1.510	0.000
H10	0.175	-2.873	0.000
H11	-2.014	-1.825	0.000
H12	-1.866	0.576	0.865
H13	-1.866	0.576	-0.865

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4758	2.4434	2.8818	2.5628	1.5223	1.1967	2.1790	3.4242	3.9549	3.5326	2.1170	2.1170
C2	1.4758		1.3307	2.4567	2.8627	2.5648	2.3416	1.0742	2.0857	3.3964	3.9388	3.2692	3.2692
C3	2.4434	1.3307		1.4691	2.4288	2.8737	3.5298	2.1120	1.0762	2.1923	3.4161	3.6368	3.6368
C4	2.8818	2.4567	1.4691		1.3239	2.4740	4.0785	3.4469	2.1872	1.0749	2.0885	3.1902	3.1902
C5	2.5628	2.8627	2.4288	1.3239		1.5010	3.6639	3.9369	3.3719	2.0920	1.0761	2.1367	2.1367
C6	1.5223	2.5648	2.8737	2.4740	1.5010		2.3648	3.5239	3.9488	3.4599	2.2111	1.0876	1.0876
O7	1.1967	2.3416	3.5298	4.0785	3.6639	2.3648		2.5906	4.4196	5.1516	4.5484	2.6380	2.6380
H8	2.1790	1.0742	2.1120	3.4469	3.9369	3.5239	2.5906		2.4420	4.2976	5.0130	4.1468	4.1468
H9	3.4242	2.0857	1.0762	2.1872	3.3719	3.9488	4.4196	2.4420		2.4765	4.2674	4.6883	4.6883
H10	3.9549	3.3964	2.1923	1.0749	2.0920	3.4599	5.1516	4.2976	2.4765		2.4265	4.1005	4.1005
H11	3.5326	3.9388	3.4161	2.0885	1.0761	2.2111	4.5484	5.0130	4.2674	2.4265		2.5566	2.5566
H12	2.1170	3.2692	3.6368	3.1902	2.1367	1.0876	2.6380	4.1468	4.6883	4.1005	2.5566		1.7301
H13	2.1170	3.2692	3.6368	3.1902	2.1367	1.0876	2.6380	4.1468	4.6883	4.1005	2.5566	1.7301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.972	C1	C2	H8	116.526
C1	C6	C5	115.919	C1	C6	H12	107.239
C1	C6	H13	107.239	C2	C1	C6	117.610
C2	C1	O7	122.016	C2	C3	C4	122.600
C2	C3	H9	119.749	C3	C2	H8	122.502
C3	C4	C5	120.738	C3	C4	H10	118.200
C4	C3	H9	117.650	C4	C5	C6	122.160
C4	C5	H11	120.615	C5	C4	H10	121.063
C5	C6	H12	110.244	C5	C6	H13	110.244
C6	C1	O7	120.374	C6	C5	H11	117.224
H12	C6	H13	105.379

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

using model chemistry: HF/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	0.529
2	C	-0.279
3	C	-0.165
4	C	-0.203
5	C	-0.171
6	C	-0.442
7	O	-0.561
8	H	0.223
9	H	0.217
10	H	0.207
11	H	0.205
12	H	0.221
13	H	0.221

	x	y	z	Total
	-0.295	-3.810	0.000	3.821
CHELPG
AIM
ESP

	x	y	z
x	9.789	-0.187	0.000
y	-0.187	11.323	0.000
z	0.000	0.000	4.174

<r²>	184.930
(<r²>)^1/2	13.599

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

using model chemistry: HF/6-31G*

States and conformations

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