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	hartrees
Energy at 0K	-307.225483
Energy at 298.15K	-307.232204
HF Energy	-307.225483
Nuclear repulsion energy	268.772616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3106	0.04
2	A₁	3216	3067	6.10
3	A₁	3030	2890	7.79
4	A₁	1765	1683	135.10
5	A₁	1693	1615	110.88
6	A₁	1480	1411	26.68
7	A₁	1448	1381	0.21
8	A₁	1228	1172	7.83
9	A₁	985	940	5.68
10	A₁	910	867	11.41
11	A₁	798	761	0.27
12	A₁	514	490	3.44
13	A₂	1229	1172	0.00
14	A₂	1047	998	0.00
15	A₂	775	739	0.00
16	A₂	373	356	0.00
17	B₁	3053	2911	6.64
18	B₁	1064	1014	0.02
19	B₁	975	929	21.89
20	B₁	866	826	51.97
21	B₁	593	565	29.14
22	B₁	325	310	4.18
23	B₁	132	126	0.91
24	B₂	3254	3104	19.42
25	B₂	3214	3066	16.42
26	B₂	1708	1629	5.88
27	B₂	1455	1388	35.04
28	B₂	1412	1347	1.20
29	B₂	1324	1263	26.26
30	B₂	1179	1125	8.32
31	B₂	1030	982	8.78
32	B₂	591	564	0.78
33	B₂	450	429	15.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.102
C2	0.000	0.000	-1.823
C3	0.000	1.249	0.330
C4	0.000	-1.249	0.330
C5	0.000	1.252	-1.011
C6	0.000	-1.252	-1.011
O7	0.000	0.000	2.350
H8	0.000	2.165	0.906
H9	0.000	-2.165	0.906
H10	0.000	2.190	-1.556
H11	0.000	-2.190	-1.556
H12	0.868	0.000	-2.500
H13	-0.868	0.000	-2.500

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9245	1.4676	1.4676	2.4559	2.4559	1.2481	2.1741	2.1741	3.4442	3.4442	3.7047	3.7047
C2	2.9245		2.4889	2.4889	1.4923	1.4923	4.1726	3.4836	3.4836	2.2066	2.2066	1.1006	1.1006
C3	1.4676	2.4889		2.4971	1.3413	2.8378	2.3743	1.0826	3.4621	2.1086	3.9225	3.2128	3.2128
C4	1.4676	2.4889	2.4971		2.8378	1.3413	2.3743	3.4621	1.0826	3.9225	2.1086	3.2128	3.2128
C5	2.4559	1.4923	1.3413	2.8378		2.5044	3.5865	2.1235	3.9185	1.0852	3.4856	2.1302	2.1302
C6	2.4559	1.4923	2.8378	1.3413	2.5044		3.5865	3.9185	2.1235	3.4856	1.0852	2.1302	2.1302
O7	1.2481	4.1726	2.3743	2.3743	3.5865	3.5865		2.6025	2.6025	4.4783	4.4783	4.9268	4.9268
H8	2.1741	3.4836	1.0826	3.4621	2.1235	3.9185	2.6025		4.3307	2.4625	5.0036	4.1283	4.1283
H9	2.1741	3.4836	3.4621	1.0826	3.9185	2.1235	2.6025	4.3307		5.0036	2.4625	4.1283	4.1283
H10	3.4442	2.2066	2.1086	3.9225	1.0852	3.4856	4.4783	2.4625	5.0036		4.3810	2.5380	2.5380
H11	3.4442	2.2066	3.9225	2.1086	3.4856	1.0852	4.4783	5.0036	2.4625	4.3810		2.5380	2.5380
H12	3.7047	1.1006	3.2128	3.2128	2.1302	2.1302	4.9268	4.1283	4.1283	2.5380	2.5380		1.7351
H13	3.7047	1.1006	3.2128	3.2128	2.1302	2.1302	4.9268	4.1283	4.1283	2.5380	2.5380	1.7351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.864	C1	C3	H8	116.156
C1	C4	C6	121.864	C1	C4	H9	116.156
C2	C5	C3	122.800	C2	C5	H10	116.885
C2	C6	C4	122.800	C2	C6	H11	116.885
C3	C1	C4	116.583	C3	C1	O7	121.709
C3	C5	H10	120.316	C4	C1	O7	121.709
C4	C6	H11	120.316	C5	C2	C6	114.090
C5	C2	H12	109.556	C5	C2	H13	109.556
C5	C3	H8	121.980	C6	C2	H12	109.556
C6	C2	H13	109.556	C6	C4	H9	121.980
H12	C2	H13	104.049

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

using model chemistry: B1B95/6-31G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.255
2	C	-0.418
3	C	-0.123
4	C	-0.123
5	C	-0.122
6	C	-0.122
7	O	-0.458
8	H	0.179
9	H	0.179
10	H	0.171
11	H	0.171
12	H	0.205
13	H	0.205

<r²>	187.546
(<r²>)^1/2	13.695

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

using model chemistry: B1B95/6-31G

States and conformations

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