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	hartrees
Energy at 0K	-306.955334
Energy at 298.15K	-306.962125
HF Energy	-305.648147
Nuclear repulsion energy	270.734876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3052	0.03
2	A₁	3225	3008	4.32
3	A₁	3075	2868	8.29
4	A₁	1850	1725	262.81
5	A₁	1756	1638	0.15
6	A₁	1475	1375	13.38
7	A₁	1451	1353	4.44
8	A₁	1222	1139	5.54
9	A₁	989	923	3.88
10	A₁	907	846	8.46
11	A₁	794	741	2.22
12	A₁	512	478	2.16
13	A₂	1243	1159	0.00
14	A₂	1051	980	0.00
15	A₂	788	735	0.00
16	A₂	375	349	0.00
17	B₁	3084	2877	5.35
18	B₁	1069	997	1.10
19	B₁	985	919	32.40
20	B₁	892	832	31.14
21	B₁	599	558	21.23
22	B₁	333	310	2.61
23	B₁	128	119	1.22
24	B₂	3270	3050	11.51
25	B₂	3224	3006	9.35
26	B₂	1727	1610	2.40
27	B₂	1466	1367	37.41
28	B₂	1421	1325	1.28
29	B₂	1310	1222	25.87
30	B₂	1173	1094	6.55
31	B₂	1020	951	4.74
32	B₂	589	549	0.34
33	B₂	465	434	14.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.106
C2	0.000	0.000	-1.811
C3	0.000	1.250	0.330
C4	0.000	-1.250	0.330
C5	0.000	1.249	-1.001
C6	0.000	-1.249	-1.001
O7	0.000	0.000	2.315
H8	0.000	2.161	0.898
H9	0.000	-2.161	0.898
H10	0.000	2.180	-1.541
H11	0.000	-2.180	-1.541
H12	0.864	0.000	-2.476
H13	-0.864	0.000	-2.476

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9175	1.4717	1.4717	2.4495	2.4495	1.2085	2.1712	2.1712	3.4292	3.4292	3.6850	3.6850
C2	2.9175		2.4791	2.4791	1.4887	1.4887	4.1261	3.4652	3.4652	2.1964	2.1964	1.0901	1.0901
C3	1.4717	2.4791		2.5002	1.3306	2.8311	2.3460	1.0736	3.4582	2.0889	3.9068	3.1908	3.1908
C4	1.4717	2.4791	2.5002		2.8311	1.3306	2.3460	3.4582	1.0736	3.9068	2.0889	3.1908	3.1908
C5	2.4495	1.4887	1.3306	2.8311		2.4978	3.5432	2.1063	3.9029	1.0762	3.4709	2.1171	2.1171
C6	2.4495	1.4887	2.8311	1.3306	2.4978		3.5432	3.9029	2.1063	3.4709	1.0762	2.1171	2.1171
O7	1.2085	4.1261	2.3460	2.3460	3.5432	3.5432		2.5845	2.5845	4.4293	4.4293	4.8681	4.8681
H8	2.1712	3.4652	1.0736	3.4582	2.1063	3.9029	2.5845		4.3223	2.4386	4.9789	4.0985	4.0985
H9	2.1712	3.4652	3.4582	1.0736	3.9029	2.1063	2.5845	4.3223		4.9789	2.4386	4.0985	4.0985
H10	3.4292	2.1964	2.0889	3.9068	1.0762	3.4709	4.4293	2.4386	4.9789		4.3594	2.5242	2.5242
H11	3.4292	2.1964	3.9068	2.0889	3.4709	1.0762	4.4293	4.9789	2.4386	4.3594		2.5242	2.5242
H12	3.6850	1.0901	3.1908	3.1908	2.1171	2.1171	4.8681	4.0985	4.0985	2.5242	2.5242		1.7278
H13	3.6850	1.0901	3.1908	3.1908	2.1171	2.1171	4.8681	4.0985	4.0985	2.5242	2.5242	1.7278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.800	C1	C3	H8	116.213
C1	C4	C6	121.800	C1	C4	H9	116.213
C2	C5	C3	123.029	C2	C5	H10	116.901
C2	C6	C4	123.029	C2	C6	H11	116.901
C3	C1	C4	116.296	C3	C1	O7	121.852
C3	C5	H10	120.071	C4	C1	O7	121.852
C4	C6	H11	120.071	C5	C2	C6	114.048
C5	C2	H12	109.387	C5	C2	H13	109.387
C5	C3	H8	121.987	C6	C2	H12	109.387
C6	C2	H13	109.387	C6	C4	H9	121.987
H12	C2	H13	104.840

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H6O (2,5-Cyclohexadienone)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

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