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	hartrees
Energy at 0K	-305.857477
Energy at 298.15K	-305.863757
Nuclear repulsion energy	271.015423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3089	3.01
2	A	3119	3085	5.53
3	A	3092	3059	3.50
4	A	3086	3052	4.45
5	A	2978	2946	0.66
6	A	2939	2907	2.20
7	A	1723	1705	255.72
8	A	1669	1651	18.64
9	A	1595	1577	29.67
10	A	1411	1396	12.72
11	A	1360	1346	7.41
12	A	1303	1289	14.83
13	A	1295	1281	40.19
14	A	1218	1205	11.89
15	A	1140	1128	3.13
16	A	1122	1110	9.09
17	A	1120	1108	4.96
18	A	996	985	15.46
19	A	991	980	0.45
20	A	961	950	2.44
21	A	957	947	10.76
22	A	937	927	1.41
23	A	902	893	3.26
24	A	786	777	3.50
25	A	761	753	6.72
26	A	696	688	56.55
27	A	571	565	0.80
28	A	516	511	11.15
29	A	482	477	12.31
30	A	443	438	7.69
31	A	427	422	0.30
32	A	259	256	0.34
33	A	33	33	7.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.070	0.028	0.003
C2	0.315	1.262	0.035
C3	-1.033	1.258	0.008
C4	-1.801	0.047	-0.031
C5	-1.191	-1.144	-0.020
C6	0.274	-1.250	0.047
O7	2.288	0.005	-0.054
H8	0.895	2.187	0.046
H9	-1.572	2.210	0.007
H10	-2.889	0.114	-0.071
H11	-1.775	-2.068	-0.050
H12	0.668	-1.923	-0.736
H13	0.564	-1.767	0.982

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4470	2.4358	2.8704	2.5464	1.5062	1.2198	2.1662	3.4263	3.9605	3.5340	2.1249	2.1068
C2	1.4470		1.3477	2.4400	2.8389	2.5125	2.3417	1.0921	2.1117	3.4051	3.9322	3.2962	3.1839
C3	2.4358	1.3477		1.4343	2.4077	2.8286	3.5500	2.1405	1.0941	2.1823	3.4083	3.6832	3.5572
C4	2.8704	2.4400	1.4343		1.3385	2.4482	4.0887	3.4426	2.1750	1.0915	2.1153	3.2360	3.1485
C5	2.5464	2.8389	2.4077	1.3385		1.4703	3.6636	3.9309	3.3759	2.1143	1.0934	2.1386	2.1151
C6	1.5062	2.5125	2.8286	2.4482	1.4703		2.3747	3.4927	3.9222	3.4470	2.2087	1.1047	1.1079
O7	1.2198	2.3417	3.5500	4.0887	3.6636	2.3747		2.5908	4.4462	5.1784	4.5611	2.6088	2.6803
H8	2.1662	1.0921	2.1405	3.4426	3.9309	3.4927	2.5908		2.4679	4.3167	5.0243	4.1899	4.0772
H9	3.4263	2.1117	1.0941	2.1750	3.3759	3.9222	4.4462	2.4679		2.4768	4.2829	4.7593	4.6192
H10	3.9605	3.4051	2.1823	1.0915	2.1143	3.4470	5.1784	4.3167	2.4768		2.4496	4.1526	4.0714
H11	3.5340	3.9322	3.4083	2.1153	1.0934	2.2087	4.5611	5.0243	4.2829	2.4496		2.5418	2.5748
H12	2.1249	3.2962	3.6832	3.2360	2.1386	1.1047	2.6088	4.1899	4.7593	4.1526	2.5418		1.7286
H13	2.1068	3.1839	3.5572	3.1485	2.1151	1.1079	2.6803	4.0772	4.6192	4.0714	2.5748	1.7286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.250	C1	C2	H8	116.418
C1	C6	C5	117.628	C1	C6	H12	107.960
C1	C6	H13	106.401	C2	C1	C6	116.584
C2	C1	O7	122.596	C2	C3	C4	122.560
C2	C3	H9	119.369	C3	C2	H8	122.297
C3	C4	C5	120.493	C3	C4	H10	118.913
C4	C3	H9	118.069	C4	C5	C6	121.226
C4	C5	H11	120.539	C5	C4	H10	120.594
C5	C6	H12	111.515	C5	C6	H13	109.444
C6	C1	O7	120.820	C6	C5	H11	118.231
H12	C6	H13	102.751

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

using model chemistry: LSDA/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	0.142
2	C	-0.144
3	C	-0.091
4	C	-0.110
5	C	-0.139
6	C	-0.191
7	O	-0.262
8	H	0.125
9	H	0.121
10	H	0.117
11	H	0.133
12	H	0.146
13	H	0.153

	x	y	z	Total
	-3.559	-0.543	0.177	3.605
CHELPG
AIM
ESP

	x	y	z
x	13.321	0.065	0.040
y	0.065	11.878	0.003
z	0.040	0.003	5.854

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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