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	hartrees
Energy at 0K	-306.825627
Energy at 298.15K	-306.832190
HF Energy	-305.655861
Nuclear repulsion energy	269.288444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3076	0.00
2	A₁	3199	3044	3.45
3	A₁	3045	2898	4.88
4	A₁	1719	1636	166.12
5	A₁	1671	1590	25.52
6	A₁	1435	1366	17.89
7	A₁	1418	1349	4.61
8	A₁	1192	1134	5.67
9	A₁	962	916	4.36
10	A₁	899	856	10.71
11	A₁	782	744	2.28
12	A₁	498	474	1.79
13	A₂	1209	1151	0.00
14	A₂	1005	956	0.00
15	A₂	751	715	0.00
16	A₂	358	341	0.00
17	B₁	3074	2925	2.16
18	B₁	1013	963	1.11
19	B₁	950	904	25.91
20	B₁	842	801	31.75
21	B₁	571	543	22.13
22	B₁	302	288	2.49
23	B₁	118	112	0.93
24	B₂	3232	3075	9.41
25	B₂	3199	3043	8.98
26	B₂	1654	1574	3.63
27	B₂	1437	1368	39.48
28	B₂	1386	1318	0.97
29	B₂	1285	1222	22.12
30	B₂	1142	1087	5.83
31	B₂	1009	960	5.29
32	B₂	572	545	0.90
33	B₂	449	427	13.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.117
C2	0.000	0.000	-1.823
C3	0.000	1.252	0.330
C4	0.000	-1.252	0.330
C5	0.000	1.251	-1.012
C6	0.000	-1.251	-1.012
O7	0.000	0.000	2.338
H8	0.000	2.170	0.902
H9	0.000	-2.170	0.902
H10	0.000	2.187	-1.558
H11	0.000	-2.187	-1.558
H12	0.869	0.000	-2.489
H13	-0.869	0.000	-2.489

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9404	1.4790	1.4790	2.4690	2.4690	1.2210	2.1811	2.1811	3.4552	3.4552	3.7096	3.7096
C2	2.9404		2.4910	2.4910	1.4913	1.4913	4.1614	3.4839	3.4839	2.2034	2.2034	1.0945	1.0945
C3	1.4790	2.4910		2.5044	1.3416	2.8400	2.3665	1.0818	3.4701	2.1066	3.9235	3.2050	3.2050
C4	1.4790	2.4910	2.5044		2.8400	1.3416	2.3665	3.4701	1.0818	3.9235	2.1066	3.2050	3.2050
C5	2.4690	1.4913	1.3416	2.8400		2.5019	3.5756	2.1229	3.9201	1.0840	3.4814	2.1221	2.1221
C6	2.4690	1.4913	2.8400	1.3416	2.5019		3.5756	3.9201	2.1229	3.4814	1.0840	2.1221	2.1221
O7	1.2210	4.1614	2.3665	2.3665	3.5756	3.5756		2.6026	2.6026	4.4678	4.4678	4.9050	4.9050
H8	2.1811	3.4839	1.0818	3.4701	2.1229	3.9201	2.6026		4.3409	2.4595	5.0040	4.1190	4.1190
H9	2.1811	3.4839	3.4701	1.0818	3.9201	2.1229	2.6026	4.3409		5.0040	2.4595	4.1190	4.1190
H10	3.4552	2.2034	2.1066	3.9235	1.0840	3.4814	4.4678	2.4595	5.0040		4.3747	2.5312	2.5312
H11	3.4552	2.2034	3.9235	2.1066	3.4814	1.0840	4.4678	5.0040	2.4595	4.3747		2.5312	2.5312
H12	3.7096	1.0945	3.2050	3.2050	2.1221	2.1221	4.9050	4.1190	4.1190	2.5312	2.5312		1.7370
H13	3.7096	1.0945	3.2050	3.2050	2.1221	2.1221	4.9050	4.1190	4.1190	2.5312	2.5312	1.7370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.097	C1	C3	H8	115.939
C1	C4	C6	122.097	C1	C4	H9	115.939
C2	C5	C3	123.034	C2	C5	H10	116.772
C2	C6	C4	123.034	C2	C6	H11	116.772
C3	C1	C4	115.700	C3	C1	O7	122.150
C3	C5	H10	120.194	C4	C1	O7	122.150
C4	C6	H11	120.194	C5	C2	C6	114.039
C5	C2	H12	109.346	C5	C2	H13	109.346
C5	C3	H8	121.965	C6	C2	H12	109.346
C6	C2	H13	109.346	C6	C4	H9	121.965
H12	C2	H13	105.028

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

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

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