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	hartrees
Energy at 0K	-306.674404
Energy at 298.15K
HF Energy	-305.637079
Nuclear repulsion energy	269.264284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3051	0.11
2	A₁	3227	3018	5.40
3	A₁	3071	2872	11.80
4	A₁	1833	1714	259.54
5	A₁	1742	1629	0.23
6	A₁	1476	1380	12.04
7	A₁	1445	1351	2.33
8	A₁	1217	1138	5.28
9	A₁	970	907	2.84
10	A₁	897	839	7.14
11	A₁	782	732	2.88
12	A₁	508	475	2.10
13	A₂	1202	1124	0.00
14	A₂	892	835	0.00
15	A₂	709	663	0.00
16	A₂	275	257	0.00
17	B₁	3094	2893	7.76
18	B₁	979	915	27.74
19	B₁	914	855	1.17
20	B₁	665	622	61.60
21	B₁	486	455	1.30
22	B₁	99	92	0.35
23	B₁	346i	323i	0.50
24	B₂	3260	3049	15.03
25	B₂	3225	3016	12.93
26	B₂	1712	1601	1.16
27	B₂	1453	1358	32.19
28	B₂	1418	1326	3.42
29	B₂	1305	1220	29.29
30	B₂	1165	1090	8.60
31	B₂	1012	946	4.60
32	B₂	583	545	0.34
33	B₂	462	432	14.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.112
C2	0.000	0.000	-1.820
C3	0.000	1.259	0.331
C4	0.000	-1.259	0.331
C5	0.000	1.257	-1.005
C6	0.000	-1.257	-1.005
O7	0.000	0.000	2.325
H8	0.000	2.176	0.904
H9	0.000	-2.176	0.904
H10	0.000	2.193	-1.550
H11	0.000	-2.193	-1.550
H12	0.871	0.000	-2.484
H13	-0.871	0.000	-2.484

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9319	1.4817	1.4817	2.4624	2.4624	1.2133	2.1857	2.1857	3.4491	3.4491	3.7004	3.7004
C2	2.9319		2.4919	2.4919	1.4980	1.4980	4.1452	3.4859	3.4859	2.2098	2.2098	1.0953	1.0953
C3	1.4817	2.4919		2.5180	1.3359	2.8488	2.3587	1.0811	3.4822	2.0999	3.9312	3.2044	3.2044
C4	1.4817	2.4919	2.5180		2.8488	1.3359	2.3587	3.4822	1.0811	3.9312	2.0999	3.2044	3.2044
C5	2.4624	1.4980	1.3359	2.8488		2.5143	3.5599	2.1184	3.9279	1.0830	3.4931	2.1276	2.1276
C6	2.4624	1.4980	2.8488	1.3359	2.5143		3.5599	3.9279	2.1184	3.4931	1.0830	2.1276	2.1276
O7	1.2133	4.1452	2.3587	2.3587	3.5599	3.5599		2.5991	2.5991	4.4529	4.4529	4.8880	4.8880
H8	2.1857	3.4859	1.0811	3.4822	2.1184	3.9279	2.5991		4.3516	2.4536	5.0108	4.1196	4.1196
H9	2.1857	3.4859	3.4822	1.0811	3.9279	2.1184	2.5991	4.3516		5.0108	2.4536	4.1196	4.1196
H10	3.4491	2.2098	2.0999	3.9312	1.0830	3.4931	4.4529	2.4536	5.0108		4.3865	2.5380	2.5380
H11	3.4491	2.2098	3.9312	2.0999	3.4931	1.0830	4.4529	5.0108	2.4536	4.3865		2.5380	2.5380
H12	3.7004	1.0953	3.2044	3.2044	2.1276	2.1276	4.8880	4.1196	4.1196	2.5380	2.5380		1.7412
H13	3.7004	1.0953	3.2044	3.2044	2.1276	2.1276	4.8880	4.1196	4.1196	2.5380	2.5380	1.7412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.746	C1	C3	H8	116.172
C1	C4	C6	121.746	C1	C4	H9	116.172
C2	C5	C3	123.021	C2	C5	H10	116.862
C2	C6	C4	123.021	C2	C6	H11	116.862
C3	C1	C4	116.351	C3	C1	O7	121.825
C3	C5	H10	120.117	C4	C1	O7	121.825
C4	C6	H11	120.117	C5	C2	C6	114.115
C5	C2	H12	109.267	C5	C2	H13	109.267
C5	C3	H8	122.082	C6	C2	H12	109.267
C6	C2	H13	109.267	C6	C4	H9	122.082
H12	C2	H13	105.283

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

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

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