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	hartrees
Energy at 0K	-304.555145
Energy at 298.15K	-304.561661
HF Energy	-303.820304
Nuclear repulsion energy	264.603564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3167	3100
2	A₁	3128	3062
3	A₁	3001	2937
4	A₁	1668	1633
5	A₁	1572	1539
6	A₁	1529	1496
7	A₁	1428	1398
8	A₁	1233	1207
9	A₁	964	943
10	A₁	840	822
11	A₁	722	707
12	A₁	504	493
13	A₂	1260	1234
14	A₂	1005	984
15	A₂	754	738
16	A₂	359	352
17	B₁	3022	2958
18	B₁	1019	998
19	B₁	981	960
20	B₁	850	832
21	B₁	582	570
22	B₁	297	291
23	B₁	118	115
24	B₂	3164	3097
25	B₂	3126	3060
26	B₂	1624	1589
27	B₂	1417	1387
28	B₂	1369	1340
29	B₂	1268	1241
30	B₂	1145	1121
31	B₂	962	941
32	B₂	573	561
33	B₂	428	419

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.132
C2	0.000	0.000	-1.865
C3	0.000	1.265	0.328
C4	0.000	-1.265	0.328
C5	0.000	1.272	-1.025
C6	0.000	-1.272	-1.025
O7	0.000	0.000	2.396
H8	0.000	2.192	0.902
H9	0.000	-2.192	0.902
H10	0.000	2.217	-1.573
H11	0.000	-2.217	-1.573
H12	0.884	0.000	-2.528
H13	-0.884	0.000	-2.528

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9971	1.4993	1.4993	2.5039	2.5039	1.2643	2.2038	2.2038	3.4976	3.4976	3.7653	3.7653
C2	2.9971		2.5318	2.5318	1.5250	1.5250	4.2614	3.5302	3.5302	2.2362	2.2362	1.1051	1.1051
C3	1.4993	2.5318		2.5308	1.3523	2.8756	2.4249	1.0901	3.5046	2.1258	3.9675	3.2463	3.2463
C4	1.4993	2.5318	2.5308		2.8756	1.3523	2.4249	3.5046	1.0901	3.9675	2.1258	3.2463	3.2463
C5	2.5039	1.5250	1.3523	2.8756		2.5448	3.6498	2.1349	3.9640	1.0924	3.5323	2.1590	2.1590
C6	2.5039	1.5250	2.8756	1.3523	2.5448		3.6498	3.9640	2.1349	3.5323	1.0924	2.1590	2.1590
O7	1.2643	4.2614	2.4249	2.4249	3.6498	3.6498		2.6526	2.6526	4.5466	4.5466	5.0031	5.0031
H8	2.2038	3.5302	1.0901	3.5046	2.1349	3.9640	2.6526		4.3836	2.4756	5.0562	4.1656	4.1656
H9	2.2038	3.5302	3.5046	1.0901	3.9640	2.1349	2.6526	4.3836		5.0562	2.4756	4.1656	4.1656
H10	3.4976	2.2362	2.1258	3.9675	1.0924	3.5323	4.5466	2.4756	5.0562		4.4340	2.5707	2.5707
H11	3.4976	2.2362	3.9675	2.1258	3.5323	1.0924	4.5466	5.0562	2.4756	4.4340		2.5707	2.5707
H12	3.7653	1.1051	3.2463	3.2463	2.1590	2.1590	5.0031	4.1656	4.1656	2.5707	2.5707		1.7683
H13	3.7653	1.1051	3.2463	3.2463	2.1590	2.1590	5.0031	4.1656	4.1656	2.5707	2.5707	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.735	C1	C3	H8	115.756
C1	C4	C6	122.735	C1	C4	H9	115.756
C2	C5	C3	123.154	C2	C5	H10	116.400
C2	C6	C4	123.154	C2	C6	H11	116.400
C3	C1	C4	115.123	C3	C1	O7	122.438
C3	C5	H10	120.446	C4	C1	O7	122.438
C4	C6	H11	120.446	C5	C2	C6	113.098
C5	C2	H12	109.308	C5	C2	H13	109.308
C5	C3	H8	121.508	C6	C2	H12	109.308
C6	C2	H13	109.308	C6	C4	H9	121.508
H12	C2	H13	106.282

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

using model chemistry: MP4=FULL/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: MP4=FULL/3-21G

States and conformations

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