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	hartrees
Energy at 0K	-305.745504
Energy at 298.15K	-305.751708
Nuclear repulsion energy	269.754357

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3086	1.87
2	A'	3140	3081	10.01
3	A'	3111	3053	5.58
4	A'	3106	3048	5.35
5	A'	2968	2913	1.39
6	A'	1750	1718	220.10
7	A'	1682	1651	19.01
8	A'	1613	1582	27.21
9	A'	1417	1391	11.53
10	A'	1363	1337	7.55
11	A'	1322	1298	32.93
12	A'	1305	1281	17.21
13	A'	1217	1195	12.64
14	A'	1145	1123	2.32
15	A'	1126	1105	8.44
16	A'	999	981	12.21
17	A'	959	941	10.55
18	A'	926	909	1.00
19	A'	761	747	6.20
20	A'	568	558	0.54
21	A'	485	476	11.25
22	A'	438	430	8.19
23	A"	2997	2941	0.16
24	A"	1124	1103	4.07
25	A"	986	967	0.29
26	A"	949	931	0.96
27	A"	904	887	4.94
28	A"	789	775	1.83
29	A"	697	684	49.68
30	A"	512	503	10.29
31	A"	427	419	0.00
32	A"	258	253	0.33
33	A"	20	19	8.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.074	0.000
C2	1.259	0.350	0.000
C3	1.292	-1.004	0.000
C4	0.098	-1.808	0.000
C5	-1.117	-1.227	0.000
C6	-1.265	0.242	0.000
O7	-0.057	2.300	0.000
H8	2.169	0.959	0.000
H9	2.261	-1.519	0.000
H10	0.195	-2.898	0.000
H11	-2.027	-1.839	0.000
H12	-1.875	0.569	0.867
H13	-1.875	0.569	-0.867

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4522	2.4474	2.8837	2.5581	1.5143	1.2266	2.1723	3.4408	3.9773	3.5491	2.1264	2.1264
C2	1.4522		1.3550	2.4506	2.8516	2.5265	2.3516	1.0951	2.1214	3.4184	3.9485	3.2588	3.2588
C3	2.4474	1.3550		1.4394	2.4190	2.8450	3.5685	2.1502	1.0973	2.1888	3.4225	3.6409	3.6409
C4	2.8837	2.4506	1.4394		1.3461	2.4618	4.1102	3.4562	2.1822	1.0949	2.1251	3.2082	3.2082
C5	2.5581	2.8516	2.4190	1.3461		1.4770	3.6827	3.9467	3.3902	2.1244	1.0968	2.1338	2.1338
C6	1.5143	2.5265	2.8450	2.4618	1.4770		2.3861	3.5085	3.9418	3.4635	2.2162	1.1091	1.1091
O7	1.2266	2.3516	3.5685	4.1102	3.6827	2.3861		2.5984	4.4672	5.2039	4.5837	2.6556	2.6556
H8	2.1723	1.0951	2.1502	3.4562	3.9467	3.5085	2.5984		2.4801	4.3331	5.0435	4.1543	4.1543
H9	3.4408	2.1214	1.0973	2.1822	3.3902	3.9418	4.4672	2.4801		2.4838	4.2999	4.7136	4.7136
H10	3.9773	3.4184	2.1888	1.0949	2.1244	3.4635	5.2039	4.3331	2.4838		2.4617	4.1302	4.1302
H11	3.5491	3.9485	3.4225	2.1251	1.0968	2.2162	4.5837	5.0435	4.2999	2.4617		2.5639	2.5639
H12	2.1264	3.2588	3.6409	3.2082	2.1338	1.1091	2.6556	4.1543	4.7136	4.1302	2.5639		1.7340
H13	2.1264	3.2588	3.6409	3.2082	2.1338	1.1091	2.6556	4.1543	4.7136	4.1302	2.5639	1.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.305	C1	C2	H8	116.336
C1	C6	C5	117.552	C1	C6	H12	107.292
C1	C6	H13	107.292	C2	C1	C6	116.771
C2	C1	O7	122.543	C2	C3	C4	122.529
C2	C3	H9	119.405	C3	C2	H8	122.359
C3	C4	C5	120.519	C3	C4	H10	118.841
C4	C3	H9	118.066	C4	C5	C6	121.324
C4	C5	H11	120.552	C5	C4	H10	120.640
C5	C6	H12	110.397	C5	C6	H13	110.397
C6	C1	O7	120.686	C6	C5	H11	118.124
H12	C6	H13	102.844

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

using model chemistry: LSDA/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	0.346
2	C	-0.120
3	C	-0.122
4	C	-0.088
5	C	-0.098
6	C	-0.398
7	O	-0.435
8	H	0.132
9	H	0.133
10	H	0.123
11	H	0.131
12	H	0.198
13	H	0.198

	x	y	z	Total
	-0.480	-3.457	0.000	3.490
CHELPG
AIM
ESP

	x	y	z
x	10.910	0.034	0.000
y	0.034	12.342	0.000
z	0.000	0.000	4.389

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G**

States and conformations

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