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	hartrees
Energy at 0K	-306.545830
Energy at 298.15K	-306.552335
HF Energy	-305.548547
Nuclear repulsion energy	268.735427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3069	0.06
2	A₁	3249	3036	4.65
3	A₁	3092	2889	7.97
4	A₁	1763	1647	125.85
5	A₁	1703	1592	16.03
6	A₁	1494	1396	12.37
7	A₁	1446	1351	1.93
8	A₁	1217	1137	4.03
9	A₁	974	910	3.58
10	A₁	910	851	8.08
11	A₁	790	738	1.87
12	A₁	505	471	1.58
13	A₂	1228	1148	0.00
14	A₂	992	927	0.00
15	A₂	753	704	0.00
16	A₂	345	323	0.00
17	B₁	3127	2922	6.84
18	B₁	1009	943	6.67
19	B₁	970	906	10.64
20	B₁	812	759	46.58
21	B₁	566	529	13.49
22	B₁	264	247	2.79
23	B₁	115	108	1.03
24	B₂	3284	3068	13.63
25	B₂	3248	3035	14.13
26	B₂	1691	1580	3.74
27	B₂	1464	1368	40.43
28	B₂	1420	1327	1.35
29	B₂	1310	1224	24.34
30	B₂	1167	1090	7.30
31	B₂	1022	955	5.00
32	B₂	581	543	0.60
33	B₂	451	421	14.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.108
C2	0.000	0.000	-1.824
C3	0.000	1.253	0.332
C4	0.000	-1.253	0.332
C5	0.000	1.253	-1.013
C6	0.000	-1.253	-1.013
O7	0.000	0.000	2.344
H8	0.000	2.171	0.902
H9	0.000	-2.171	0.902
H10	0.000	2.191	-1.554
H11	0.000	-2.191	-1.554
H12	0.866	0.000	-2.494
H13	-0.866	0.000	-2.494

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9318	1.4736	1.4736	2.4631	2.4631	1.2365	2.1811	2.1811	3.4477	3.4477	3.7049	3.7049
C2	2.9318		2.4934	2.4934	1.4925	1.4925	4.1683	3.4852	3.4852	2.2080	2.2080	1.0955	1.0955
C3	1.4736	2.4934		2.5055	1.3447	2.8436	2.3705	1.0813	3.4713	2.1064	3.9265	3.2105	3.2105
C4	1.4736	2.4934	2.5055		2.8436	1.3447	2.3705	3.4713	1.0813	3.9265	2.1064	3.2105	3.2105
C5	2.4631	1.4925	1.3447	2.8436		2.5057	3.5833	2.1239	3.9234	1.0833	3.4865	2.1249	2.1249
C6	2.4631	1.4925	2.8436	1.3447	2.5057		3.5833	3.9234	2.1239	3.4865	1.0833	2.1249	2.1249
O7	1.2365	4.1683	2.3705	2.3705	3.5833	3.5833		2.6066	2.6066	4.4719	4.4719	4.9156	4.9156
H8	2.1811	3.4852	1.0813	3.4713	2.1239	3.9234	2.6066		4.3427	2.4561	5.0066	4.1233	4.1233
H9	2.1811	3.4852	3.4713	1.0813	3.9234	2.1239	2.6066	4.3427		5.0066	2.4561	4.1233	4.1233
H10	3.4477	2.2080	2.1064	3.9265	1.0833	3.4865	4.4719	2.4561	5.0066		4.3829	2.5373	2.5373
H11	3.4477	2.2080	3.9265	2.1064	3.4865	1.0833	4.4719	5.0066	2.4561	4.3829		2.5373	2.5373
H12	3.7049	1.0955	3.2105	3.2105	2.1249	2.1249	4.9156	4.1233	4.1233	2.5373	2.5373		1.7330
H13	3.7049	1.0955	3.2105	3.2105	2.1249	2.1249	4.9156	4.1233	4.1233	2.5373	2.5373	1.7330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.782	C1	C3	H8	116.390
C1	C4	C6	121.782	C1	C4	H9	116.390
C2	C5	C3	122.915	C2	C5	H10	117.122
C2	C6	C4	122.915	C2	C6	H11	117.122
C3	C1	C4	116.449	C3	C1	O7	121.776
C3	C5	H10	119.964	C4	C1	O7	121.776
C4	C6	H11	119.964	C5	C2	C6	114.158
C5	C2	H12	109.423	C5	C2	H13	109.423
C5	C3	H8	121.829	C6	C2	H12	109.423
C6	C2	H13	109.423	C6	C4	H9	121.829
H12	C2	H13	104.550

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

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