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	hartrees
Energy at 0K	-305.760530
Energy at 298.15K	-305.766719
Nuclear repulsion energy	269.638115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3095	2.59
2	A'	3137	3090	8.76
3	A'	3110	3064	5.41
4	A'	3105	3058	4.76
5	A'	2963	2918	1.78
6	A'	1720	1694	296.79
7	A'	1669	1644	22.79
8	A'	1602	1578	32.87
9	A'	1413	1392	12.82
10	A'	1358	1338	7.08
11	A'	1312	1293	26.39
12	A'	1304	1285	32.45
13	A'	1219	1201	10.34
14	A'	1143	1125	3.05
15	A'	1126	1109	8.87
16	A'	998	983	14.26
17	A'	958	944	12.39
18	A'	926	912	1.73
19	A'	763	751	6.53
20	A'	570	561	0.83
21	A'	486	479	12.68
22	A'	441	434	8.01
23	A"	2992	2947	0.90
24	A"	1121	1104	4.84
25	A"	982	967	0.32
26	A"	950	936	1.22
27	A"	899	885	2.99
28	A"	782	771	3.87
29	A"	694	684	63.28
30	A"	508	500	12.64
31	A"	426	419	0.05
32	A"	257	253	0.12
33	A"	12	12	8.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.071	0.000
C2	1.260	0.351	0.000
C3	1.292	-1.006	0.000
C4	0.097	-1.809	0.000
C5	-1.118	-1.226	0.000
C6	-1.264	0.244	0.000
O7	-0.057	2.301	0.000
H8	2.171	0.959	0.000
H9	2.262	-1.520	0.000
H10	0.193	-2.900	0.000
H11	-2.030	-1.837	0.000
H12	-1.872	0.573	0.868
H13	-1.872	0.573	-0.868

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		1.4510	2.4460	2.8824	2.5553	1.5109	1.2305	2.1743	3.4395	3.9765	3.5467	2.1231	2.1231
C2	1.4510		1.3573	2.4536	2.8538	2.5262	2.3522	1.0956	2.1227	3.4223	3.9510	3.2578	3.2578
C3	2.4460	1.3573		1.4400	2.4205	2.8451	3.5707	2.1525	1.0976	2.1905	3.4243	3.6413	3.6413
C4	2.8824	2.4536	1.4400		1.3482	2.4635	4.1129	3.4592	2.1836	1.0952	2.1273	3.2107	3.2107
C5	2.5553	2.8538	2.4205	1.3482		1.4773	3.6832	3.9494	3.3927	2.1265	1.0972	2.1352	2.1352
C6	1.5109	2.5262	2.8451	2.4635	1.4773		2.3850	3.5091	3.9423	3.4654	2.2172	1.1097	1.1097
O7	1.2305	2.3522	3.5707	4.1129	3.6832	2.3850		2.6007	4.4690	5.2070	4.5840	2.6523	2.6523
H8	2.1743	1.0956	2.1525	3.4592	3.9494	3.5091	2.6007		2.4808	4.3371	5.0466	4.1539	4.1539
H9	3.4395	2.1227	1.0976	2.1836	3.3927	3.9423	4.4690	2.4808		2.4870	4.3032	4.7143	4.7143
H10	3.9765	3.4223	2.1905	1.0952	2.1265	3.4654	5.2070	4.3371	2.4870		2.4641	4.1332	4.1332
H11	3.5467	3.9510	3.4243	2.1273	1.0972	2.2172	4.5840	5.0466	4.3032	2.4641		2.5663	2.5663
H12	2.1231	3.2578	3.6413	3.2107	2.1352	1.1097	2.6523	4.1539	4.7143	4.1332	2.5663		1.7355
H13	2.1231	3.2578	3.6413	3.2107	2.1352	1.1097	2.6523	4.1539	4.7143	4.1332	2.5663	1.7355

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.110	C1	C2	H8	116.557
C1	C6	C5	117.550	C1	C6	H12	107.231
C1	C6	H13	107.231	C2	C1	C6	117.039
C2	C1	O7	122.390	C2	C3	C4	122.570
C2	C3	H9	119.311	C3	C2	H8	122.333
C3	C4	C5	120.443	C3	C4	H10	118.922
C4	C3	H9	118.119	C4	C5	C6	121.287
C4	C5	H11	120.552	C5	C4	H10	120.634
C5	C6	H12	110.442	C5	C6	H13	110.442
C6	C1	O7	120.571	C6	C5	H11	118.161
H12	C6	H13	102.879

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

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

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	0.032
2	C	0.084
3	C	-0.175
4	C	-0.167
5	C	0.015
6	C	-0.498
7	O	-0.437
8	H	0.172
9	H	0.168
10	H	0.160
11	H	0.168
12	H	0.239
13	H	0.239

	x	y	z	Total
	-0.487	-3.919	0.000	3.949
CHELPG
AIM
ESP

	x	y	z
x	12.166	-0.009	0.000
y	-0.009	14.111	0.000
z	0.000	0.000	6.514

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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