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	hartrees
Energy at 0K	-306.675877
Energy at 298.15K
HF Energy	-305.636815
Nuclear repulsion energy	269.041986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3073	0.08
2	A₁	3205	3038	6.26
3	A₁	3054	2895	13.85
4	A₁	1821	1726	240.63
5	A₁	1738	1647	3.06
6	A₁	1479	1402	10.60
7	A₁	1442	1367	1.88
8	A₁	1216	1153	4.78
9	A₁	968	918	2.69
10	A₁	895	849	6.35
11	A₁	778	737	3.43
12	A₁	506	480	1.78
13	A₂	1206	1143	0.00
14	A₂	900	854	0.00
15	A₂	711	674	0.00
16	A₂	284	269	0.00
17	B₁	3078	2918	8.81
18	B₁	983	932	26.85
19	B₁	916	868	0.98
20	B₁	674	639	60.70
21	B₁	493	468	1.61
22	B₁	101	96	0.34
23	B₁	316i	299i	0.68
24	B₂	3240	3071	15.88
25	B₂	3204	3037	13.61
26	B₂	1712	1623	0.91
27	B₂	1449	1374	30.23
28	B₂	1418	1344	3.76
29	B₂	1303	1235	28.15
30	B₂	1164	1103	8.75
31	B₂	1010	957	4.66
32	B₂	580	550	0.34
33	B₂	461	437	13.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.113
C2	0.000	0.000	-1.822
C3	0.000	1.259	0.330
C4	0.000	-1.259	0.330
C5	0.000	1.257	-1.006
C6	0.000	-1.257	-1.006
O7	0.000	0.000	2.329
H8	0.000	2.178	0.903
H9	0.000	-2.178	0.903
H10	0.000	2.195	-1.551
H11	0.000	-2.195	-1.551
H12	0.872	0.000	-2.487
H13	-0.872	0.000	-2.487

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9354	1.4832	1.4832	2.4639	2.4639	1.2155	2.1880	2.1880	3.4519	3.4519	3.7045	3.7045
C2	2.9354		2.4935	2.4935	1.4988	1.4988	4.1508	3.4886	3.4886	2.2116	2.2116	1.0965	1.0965
C3	1.4832	2.4935		2.5189	1.3358	2.8491	2.3625	1.0826	3.4849	2.1007	3.9332	3.2066	3.2066
C4	1.4832	2.4935	2.5189		2.8491	1.3358	2.3625	3.4849	1.0826	3.9332	2.1007	3.2066	3.2066
C5	2.4639	1.4988	1.3358	2.8491		2.5142	3.5636	2.1195	3.9298	1.0847	3.4947	2.1295	2.1295
C6	2.4639	1.4988	2.8491	1.3358	2.5142		3.5636	3.9298	2.1195	3.4947	1.0847	2.1295	2.1295
O7	1.2155	4.1508	2.3625	2.3625	3.5636	3.5636		2.6030	2.6030	4.4575	4.4575	4.8942	4.8942
H8	2.1880	3.4886	1.0826	3.4849	2.1195	3.9298	2.6030		4.3559	2.4541	5.0144	4.1228	4.1228
H9	2.1880	3.4886	3.4849	1.0826	3.9298	2.1195	2.6030	4.3559		5.0144	2.4541	4.1228	4.1228
H10	3.4519	2.2116	2.1007	3.9332	1.0847	3.4947	4.4575	2.4541	5.0144		4.3898	2.5405	2.5405
H11	3.4519	2.2116	3.9332	2.1007	3.4947	1.0847	4.4575	5.0144	2.4541	4.3898		2.5405	2.5405
H12	3.7045	1.0965	3.2066	3.2066	2.1295	2.1295	4.8942	4.1228	4.1228	2.5405	2.5405		1.7436
H13	3.7045	1.0965	3.2066	3.2066	2.1295	2.1295	4.8942	4.1228	4.1228	2.5405	2.5405	1.7436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.776	C1	C3	H8	116.154
C1	C4	C6	121.776	C1	C4	H9	116.154
C2	C5	C3	123.099	C2	C5	H10	116.837
C2	C6	C4	123.099	C2	C6	H11	116.837
C3	C1	C4	116.242	C3	C1	O7	121.879
C3	C5	H10	120.064	C4	C1	O7	121.879
C4	C6	H11	120.064	C5	C2	C6	114.007
C5	C2	H12	109.288	C5	C2	H13	109.288
C5	C3	H8	122.069	C6	C2	H12	109.288
C6	C2	H13	109.288	C6	C4	H9	122.069
H12	C2	H13	105.321

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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