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	hartrees
Energy at 0K	-307.565321
Energy at 298.15K	-307.571747
HF Energy	-307.565321
Nuclear repulsion energy	269.263709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3087	5.96
2	A'	3180	3079	23.56
3	A'	3154	3054	12.42
4	A'	3146	3047	5.12
5	A'	3012	2917	1.99
6	A'	1716	1661	249.73
7	A'	1685	1632	31.86
8	A'	1600	1549	29.51
9	A'	1451	1405	6.23
10	A'	1412	1367	9.73
11	A'	1404	1359	22.42
12	A'	1333	1290	8.11
13	A'	1247	1207	18.86
14	A'	1191	1153	4.98
15	A'	1158	1121	15.28
16	A'	999	967	13.12
17	A'	956	926	2.37
18	A'	947	917	4.46
19	A'	744	720	7.99
20	A'	572	554	0.78
21	A'	486	471	11.56
22	A'	444	430	8.46
23	A"	3032	2936	1.72
24	A"	1188	1150	4.28
25	A"	1028	995	0.29
26	A"	1000	969	0.97
27	A"	943	913	1.49
28	A"	818	792	4.42
29	A"	722	699	55.86
30	A"	534	517	7.22
31	A"	439	425	0.04
32	A"	267	258	0.00
33	A"	51	49	6.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.085	0.000
C2	1.272	0.343	0.000
C3	1.300	-1.004	0.000
C4	0.086	-1.813	0.000
C5	-1.121	-1.235	0.000
C6	-1.284	0.253	0.000
O7	-0.044	2.301	0.000
H8	2.175	0.941	0.000
H9	2.250	-1.529	0.000
H10	0.190	-2.891	0.000
H11	-2.024	-1.837	0.000
H12	-1.875	0.566	0.868
H13	-1.875	0.566	-0.868

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4731	2.4609	2.8994	2.5771	1.5303	1.2167	2.1795	3.4492	3.9810	3.5550	2.1303	2.1303
C2	1.4731		1.3473	2.4604	2.8665	2.5580	2.3597	1.0832	2.1116	3.4099	3.9519	3.2721	3.2721
C3	2.4609	1.3473		1.4586	2.4318	2.8739	3.5683	2.1335	1.0856	2.1887	3.4267	3.6467	3.6467
C4	2.8994	2.4604	1.4586		1.3380	2.4792	4.1162	3.4568	2.1832	1.0833	2.1102	3.2028	3.2028
C5	2.5771	2.8665	2.4318	1.3380		1.4974	3.6968	3.9497	3.3842	2.1124	1.0854	2.1371	2.1371
C6	1.5303	2.5580	2.8739	2.4792	1.4974		2.3944	3.5269	3.9585	3.4730	2.2175	1.0958	1.0958
O7	1.2167	2.3597	3.5683	4.1162	3.6968	2.3944		2.6022	4.4645	5.1977	4.5879	2.6677	2.6677
H8	2.1795	1.0832	2.1335	3.4568	3.9497	3.5269	2.6022		2.4712	4.3158	5.0351	4.1585	4.1585
H9	3.4492	2.1116	1.0856	2.1832	3.3842	3.9585	4.4645	2.4712		2.4698	4.2857	4.7074	4.7074
H10	3.9810	3.4099	2.1887	1.0833	2.1124	3.4730	5.1977	4.3158	2.4698		2.4526	4.1197	4.1197
H11	3.5550	3.9519	3.4267	2.1102	1.0854	2.2175	4.5879	5.0351	4.2857	2.4526		2.5599	2.5599
H12	2.1303	3.2721	3.6467	3.2028	2.1371	1.0958	2.6677	4.1585	4.7074	4.1197	2.5599		1.7369
H13	2.1303	3.2721	3.6467	3.2028	2.1371	1.0958	2.6677	4.1585	4.7074	4.1197	2.5599	1.7369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.454	C1	C2	H8	116.164
C1	C6	C5	116.675	C1	C6	H12	107.271
C1	C6	H13	107.271	C2	C1	C6	116.786
C2	C1	O7	122.344	C2	C3	C4	122.487
C2	C3	H9	120.055	C3	C2	H8	122.382
C3	C4	C5	120.757	C3	C4	H10	118.124
C4	C3	H9	117.458	C4	C5	C6	121.841
C4	C5	H11	120.734	C5	C4	H10	121.119
C5	C6	H12	110.039	C5	C6	H13	110.039
C6	C1	O7	120.870	C6	C5	H11	117.425
H12	C6	H13	104.851

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

using model chemistry: TPSSh/cc-pVTZ

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	0.198
2	C	-0.126
3	C	-0.068
4	C	-0.098
5	C	-0.121
6	C	-0.075
7	O	-0.318
8	H	0.105
9	H	0.103
10	H	0.098
11	H	0.106
12	H	0.099
13	H	0.099

	x	y	z	Total
	-0.328	-3.556	0.000	3.572
CHELPG
AIM
ESP

	x	y	z
x	11.606	0.004	0.000
y	0.004	13.159	0.000
z	0.000	0.000	5.780

<r²>	186.322
(<r²>)^1/2	13.650

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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