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	hartrees
Energy at 0K	-304.391521
Energy at 298.15K	-304.398351
HF Energy	-303.827820
Nuclear repulsion energy	267.897080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3077	0.10
2	A₁	3253	3039	4.17
3	A₁	3111	2907	6.20
4	A₁	1826	1706	146.77
5	A₁	1763	1647	24.14
6	A₁	1575	1471	11.57
7	A₁	1497	1399	2.19
8	A₁	1290	1205	5.66
9	A₁	1011	945	2.86
10	A₁	882	824	4.96
11	A₁	771	721	1.82
12	A₁	531	496	2.20
13	A₂	1317	1231	0.00
14	A₂	1094	1022	0.00
15	A₂	807	754	0.00
16	A₂	390	364	0.00
17	B₁	3132	2927	7.38
18	B₁	1106	1033	0.03
19	B₁	1031	964	30.16
20	B₁	914	854	57.73
21	B₁	620	579	31.81
22	B₁	330	309	1.99
23	B₁	125	117	0.86
24	B₂	3289	3073	16.50
25	B₂	3251	3038	11.61
26	B₂	1755	1640	2.54
27	B₂	1481	1384	11.51
28	B₂	1440	1345	6.31
29	B₂	1332	1245	28.44
30	B₂	1205	1126	27.97
31	B₂	1011	944	10.58
32	B₂	607	567	1.08
33	B₂	460	429	13.66

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.119
C2	0.000	0.000	-1.841
C3	0.000	1.257	0.325
C4	0.000	-1.257	0.325
C5	0.000	1.262	-1.007
C6	0.000	-1.262	-1.007
O7	0.000	0.000	2.354
H8	0.000	2.174	0.895
H9	0.000	-2.174	0.895
H10	0.000	2.198	-1.552
H11	0.000	-2.198	-1.552
H12	0.877	0.000	-2.498
H13	-0.877	0.000	-2.498

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9599	1.4870	1.4870	2.4728	2.4728	1.2342	2.1852	2.1852	3.4588	3.4588	3.7222	3.7222
C2	2.9599		2.5035	2.5035	1.5124	1.5124	4.1941	3.4942	3.4942	2.2164	2.2164	1.0958	1.0958
C3	1.4870	2.5035		2.5136	1.3318	2.8492	2.3866	1.0800	3.4776	2.0989	3.9310	3.2119	3.2119
C4	1.4870	2.5035	2.5136		2.8492	1.3318	2.3866	3.4776	1.0800	3.9310	2.0989	3.2119	3.2119
C5	2.4728	1.5124	1.3318	2.8492		2.5241	3.5899	2.1096	3.9273	1.0824	3.5021	2.1411	2.1411
C6	2.4728	1.5124	2.8492	1.3318	2.5241		3.5899	3.9273	2.1096	3.5021	1.0824	2.1411	2.1411
O7	1.2342	4.1941	2.3866	2.3866	3.5899	3.5899		2.6175	2.6175	4.4810	4.4810	4.9303	4.9303
H8	2.1852	3.4942	1.0800	3.4776	2.1096	3.9273	2.6175		4.3473	2.4471	5.0094	4.1242	4.1242
H9	2.1852	3.4942	3.4776	1.0800	3.9273	2.1096	2.6175	4.3473		5.0094	2.4471	4.1242	4.1242
H10	3.4588	2.2164	2.0989	3.9310	1.0824	3.5021	4.4810	2.4471	5.0094		4.3950	2.5482	2.5482
H11	3.4588	2.2164	3.9310	2.0989	3.5021	1.0824	4.4810	5.0094	2.4471	4.3950		2.5482	2.5482
H12	3.7222	1.0958	3.2119	3.2119	2.1411	2.1411	4.9303	4.1242	4.1242	2.5482	2.5482		1.7531
H13	3.7222	1.0958	3.2119	3.2119	2.1411	2.1411	4.9303	4.1242	4.1242	2.5482	2.5482	1.7531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.533	C1	C3	H8	115.793
C1	C4	C6	122.533	C1	C4	H9	115.793
C2	C5	C3	123.212	C2	C5	H10	116.360
C2	C6	C4	123.212	C2	C6	H11	116.360
C3	C1	C4	115.386	C3	C1	O7	122.307
C3	C5	H10	120.428	C4	C1	O7	122.307
C4	C6	H11	120.428	C5	C2	C6	113.123
C5	C2	H12	109.311	C5	C2	H13	109.311
C5	C3	H8	121.674	C6	C2	H12	109.311
C6	C2	H13	109.311	C6	C4	H9	121.674
H12	C2	H13	106.242

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)

using model chemistry: CISD/3-21G*

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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All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: CISD/3-21G*

States and conformations

All results from a given calculation for C₆H₆O (2,5-Cyclohexadienone)