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	hartrees
Energy at 0K	-53.375003
Energy at 298.15K	-53.381279
Nuclear repulsion energy	136.563806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3087	6.58
2	A'	3215	3077	23.33
3	A'	3183	3047	15.49
4	A'	3172	3036	4.54
5	A'	3070	2938	2.15
6	A'	1774	1698	319.38
7	A'	1714	1641	20.00
8	A'	1651	1580	26.63
9	A'	1438	1376	12.49
10	A'	1397	1337	32.14
11	A'	1381	1322	9.80
12	A'	1352	1294	12.86
13	A'	1244	1191	14.72
14	A'	1166	1116	3.44
15	A'	1143	1094	8.70
16	A'	1005	962	13.69
17	A'	964	923	8.19
18	A'	908	869	1.22
19	A'	753	721	6.39
20	A'	552	528	0.35
21	A'	468	448	10.60
22	A'	437	418	9.61
23	A"	3110	2977	4.07
24	A"	1180	1130	6.66
25	A"	1035	991	0.51
26	A"	1004	961	1.35
27	A"	934	894	4.60
28	A"	813	778	3.75
29	A"	735	704	86.67
30	A"	524	502	10.50
31	A"	433	414	0.02
32	A"	254	244	0.06
33	A"	43	41	7.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.091	0.000
C2	1.289	0.354	0.000
C3	1.315	-1.023	0.000
C4	0.090	-1.839	0.000
C5	-1.140	-1.240	0.000
C6	-1.294	0.260	0.000
O7	-0.051	2.324	0.000
H8	2.204	0.951	0.000
H9	2.281	-1.541	0.000
H10	0.182	-2.929	0.000
H11	-2.052	-1.846	0.000
H12	-1.889	0.580	0.874
H13	-1.889	0.580	-0.874

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4854	2.4893	2.9316	2.5945	1.5377	1.2341	2.2084	3.4826	4.0234	3.5829	2.1429	2.1429
C2	1.4854		1.3763	2.4993	2.9054	2.5848	2.3830	1.0926	2.1383	3.4638	4.0006	3.3040	3.3040
C3	2.4893	1.3763		1.4723	2.4652	2.9071	3.6146	2.1646	1.0957	2.2174	3.4668	3.6877	3.6877
C4	2.9316	2.4993	1.4723		1.3689	2.5142	4.1657	3.5006	2.2103	1.0930	2.1425	3.2458	3.2458
C5	2.5945	2.9054	2.4652	1.3689		1.5072	3.7265	3.9980	3.4340	2.1448	1.0951	2.1531	2.1531
C6	1.5377	2.5848	2.9071	2.5142	1.5072		2.4096	3.5654	4.0022	3.5131	2.2381	1.1047	1.1047
O7	1.2341	2.3830	3.6146	4.1657	3.7265	2.4096		2.6397	4.5137	5.2576	4.6254	2.6800	2.6800
H8	2.2084	1.0926	2.1646	3.5006	3.9980	3.5654	2.6397		2.4936	4.3750	5.0931	4.2015	4.2015
H9	3.4826	2.1383	1.0957	2.2103	3.4340	4.0022	4.5137	2.4936		2.5155	4.3433	4.7589	4.7589
H10	4.0234	3.4638	2.2174	1.0930	2.1448	3.5131	5.2576	4.3750	2.5155		2.4826	4.1669	4.1669
H11	3.5829	4.0006	3.4668	2.1425	1.0951	2.2381	4.6254	5.0931	4.3433	2.4826		2.5840	2.5840
H12	2.1429	3.3040	3.6877	3.2458	2.1531	1.1047	2.6800	4.2015	4.7589	4.1669	2.5840		1.7474
H13	2.1429	3.3040	3.6877	3.2458	2.1531	1.1047	2.6800	4.2015	4.7589	4.1669	2.5840	1.7474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.842	C1	C2	H8	117.072
C1	C6	C5	116.877	C1	C6	H12	107.242
C1	C6	H13	107.242	C2	C1	C6	117.516
C2	C1	O7	122.119	C2	C3	C4	122.616
C2	C3	H9	119.334	C3	C2	H8	122.086
C3	C4	C5	120.327	C3	C4	H10	118.885
C4	C3	H9	118.051	C4	C5	C6	121.823
C4	C5	H11	120.400	C5	C4	H10	120.789
C5	C6	H12	110.094	C5	C6	H13	110.094
C6	C1	O7	120.365	C6	C5	H11	117.777
H12	C6	H13	104.536

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

using model chemistry: B1B95/CEP-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	-0.363
2	C	-0.146
3	C	-0.338
4	C	-0.180
5	C	-0.395
6	C	0.001
7	O	-0.078
8	H	0.313
9	H	0.283
10	H	0.295
11	H	0.278
12	H	0.165
13	H	0.165

	x	y	z	Total
	-0.381	-3.729	0.000	3.748
CHELPG
AIM
ESP

	x	y	z
x	10.635	-0.056	0.000
y	-0.056	12.442	0.000
z	0.000	0.000	4.833

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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