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	hartrees
Energy at 0K	-307.179025
Energy at 298.15K	-307.185249
HF Energy	-307.179025
Nuclear repulsion energy	268.312350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3087	5.76
2	A'	3120	3082	17.03
3	A'	3093	3055	9.82
4	A'	3086	3049	5.12
5	A'	2952	2916	0.84
6	A'	1667	1647	245.26
7	A'	1638	1618	28.97
8	A'	1557	1538	30.25
9	A'	1406	1389	6.94
10	A'	1361	1344	4.39
11	A'	1337	1321	33.52
12	A'	1286	1271	8.46
13	A'	1209	1194	16.08
14	A'	1153	1139	3.87
15	A'	1126	1113	13.51
16	A'	983	971	14.39
17	A'	939	927	6.80
18	A'	927	915	1.95
19	A'	735	726	7.88
20	A'	563	556	1.03
21	A'	481	475	11.30
22	A'	440	434	7.15
23	A"	2972	2936	0.19
24	A"	1142	1128	3.97
25	A"	988	976	0.31
26	A"	959	947	1.17
27	A"	906	895	1.75
28	A"	787	778	3.75
29	A"	696	688	53.44
30	A"	517	511	9.35
31	A"	427	422	0.13
32	A"	259	256	0.01
33	A"	28	27	6.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.083	0.000
C2	1.270	0.349	0.000
C3	1.301	-1.009	0.000
C4	0.094	-1.818	0.000
C5	-1.123	-1.238	0.000
C6	-1.282	0.248	0.000
O7	-0.050	2.312	0.000
H8	2.179	0.951	0.000
H9	2.263	-1.526	0.000
H10	0.193	-2.904	0.000
H11	-2.029	-1.848	0.000
H12	-1.881	0.567	0.870
H13	-1.881	0.567	-0.870

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4662	2.4629	2.9020	2.5782	1.5297	1.2306	2.1834	3.4539	3.9913	3.5648	2.1361	2.1361
C2	1.4662		1.3584	2.4654	2.8711	2.5531	2.3654	1.0906	2.1227	3.4266	3.9635	3.2760	3.2760
C3	2.4629	1.3584		1.4528	2.4343	2.8716	3.5853	2.1473	1.0928	2.1950	3.4338	3.6558	3.6558
C4	2.9020	2.4654	1.4528		1.3478	2.4815	4.1326	3.4659	2.1885	1.0906	2.1231	3.2164	3.2164
C5	2.5782	2.8711	2.4343	1.3478		1.4942	3.7089	3.9617	3.3981	2.1229	1.0924	2.1424	2.1424
C6	1.5297	2.5531	2.8716	2.4815	1.4942		2.4040	3.5316	3.9637	3.4794	2.2253	1.1039	1.1039
O7	1.2306	2.3654	3.5853	4.1326	3.7089	2.4040		2.6126	4.4819	5.2218	4.6072	2.6752	2.6752
H8	2.1834	1.0906	2.1473	3.4659	3.9617	3.5316	2.6126		2.4785	4.3360	5.0540	4.1706	4.1706
H9	3.4539	2.1227	1.0928	2.1885	3.3981	3.9637	4.4819	2.4785		2.4862	4.3039	4.7239	4.7239
H10	3.9913	3.4266	2.1950	1.0906	2.1229	3.4794	5.2218	4.3360	2.4862		2.4600	4.1360	4.1360
H11	3.5648	3.9635	3.4338	2.1231	1.0924	2.2253	4.6072	5.0540	4.3039	2.4600		2.5714	2.5714
H12	2.1361	3.2760	3.6558	3.2164	2.1424	1.1039	2.6752	4.1706	4.7239	4.1360	2.5714		1.7400
H13	2.1361	3.2760	3.6558	3.2164	2.1424	1.1039	2.6752	4.1706	4.7239	4.1360	2.5714	1.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.331	C1	C2	H8	116.526
C1	C6	C5	116.995	C1	C6	H12	107.301
C1	C6	H13	107.301	C2	C1	C6	116.891
C2	C1	O7	122.359	C2	C3	C4	122.527
C2	C3	H9	119.597	C3	C2	H8	122.143
C3	C4	C5	120.689	C3	C4	H10	118.621
C4	C3	H9	117.876	C4	C5	C6	121.567
C4	C5	H11	120.566	C5	C4	H10	120.690
C5	C6	H12	110.195	C5	C6	H13	110.195
C6	C1	O7	120.750	C6	C5	H11	117.867
H12	C6	H13	104.019

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.101
2	C	-0.121
3	C	-0.077
4	C	-0.089
5	C	-0.161
6	C	-0.014
7	O	-0.279
8	H	0.107
9	H	0.117
10	H	0.115
11	H	0.112
12	H	0.095
13	H	0.095

	x	y	z	Total
	-0.375	-3.588	0.000	3.608
CHELPG
AIM
ESP

	x	y	z
x	12.155	0.026	0.000
y	0.026	13.821	0.000
z	0.000	0.000	6.445

<r²>	187.730
(<r²>)^1/2	13.701

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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