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	hartrees
Energy at 0K	-305.749844
Energy at 298.15K	-305.756583
HF Energy	-305.749844
Nuclear repulsion energy	267.699223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3104	0.32
2	A₁	3174	3063	5.46
3	A₁	3007	2901	6.04
4	A₁	1728	1668	110.29
5	A₁	1681	1622	57.64
6	A₁	1491	1438	19.87
7	A₁	1445	1394	1.39
8	A₁	1240	1197	6.76
9	A₁	978	944	5.50
10	A₁	870	840	7.99
11	A₁	761	735	1.38
12	A₁	520	502	2.66
13	A₂	1263	1218	0.00
14	A₂	1059	1022	0.00
15	A₂	773	746	0.00
16	A₂	378	365	0.00
17	B₁	3018	2912	5.70
18	B₁	1072	1035	3.39
19	B₁	972	938	28.08
20	B₁	898	866	35.19
21	B₁	600	579	37.48
22	B₁	336	325	2.50
23	B₁	138	133	0.27
24	B₂	3214	3101	17.36
25	B₂	3173	3061	13.55
26	B₂	1672	1614	4.93
27	B₂	1429	1378	13.98
28	B₂	1383	1335	4.68
29	B₂	1288	1242	27.29
30	B₂	1163	1122	24.58
31	B₂	991	956	12.35
32	B₂	590	569	2.10
33	B₂	444	428	11.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.119
C2	0.000	0.000	-1.837
C3	0.000	1.250	0.325
C4	0.000	-1.250	0.325
C5	0.000	1.260	-1.014
C6	0.000	-1.260	-1.014
O7	0.000	0.000	2.363
H8	0.000	2.169	0.899
H9	0.000	-2.169	0.899
H10	0.000	2.199	-1.561
H11	0.000	-2.199	-1.561
H12	0.877	0.000	-2.506
H13	-0.877	0.000	-2.506

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9559	1.4807	1.4807	2.4772	2.4772	1.2443	2.1800	2.1800	3.4664	3.4664	3.7297	3.7297
C2	2.9559		2.4968	2.4968	1.5047	1.5047	4.2002	3.4909	3.4909	2.2158	2.2158	1.1028	1.1028
C3	1.4807	2.4968		2.4992	1.3387	2.8441	2.3911	1.0837	3.4662	2.1110	3.9300	3.2162	3.2162
C4	1.4807	2.4968	2.4992		2.8441	1.3387	2.3911	3.4662	1.0837	3.9300	2.1110	3.2162	3.2162
C5	2.4772	1.5047	1.3387	2.8441		2.5195	3.6046	2.1176	3.9259	1.0865	3.5013	2.1406	2.1406
C6	2.4772	1.5047	2.8441	1.3387	2.5195		3.6046	3.9259	2.1176	3.5013	1.0865	2.1406	2.1406
O7	1.2443	4.2002	2.3911	2.3911	3.6046	3.6046		2.6171	2.6171	4.4981	4.4981	4.9478	4.9478
H8	2.1800	3.4909	1.0837	3.4662	2.1176	3.9259	2.6171		4.3376	2.4597	5.0123	4.1310	4.1310
H9	2.1800	3.4909	3.4662	1.0837	3.9259	2.1176	2.6171	4.3376		5.0123	2.4597	4.1310	4.1310
H10	3.4664	2.2158	2.1110	3.9300	1.0865	3.5013	4.4981	2.4597	5.0123		4.3971	2.5486	2.5486
H11	3.4664	2.2158	3.9300	2.1110	3.5013	1.0865	4.4981	5.0123	2.4597	4.3971		2.5486	2.5486
H12	3.7297	1.1028	3.2162	3.2162	2.1406	2.1406	4.9478	4.1310	4.1310	2.5486	2.5486		1.7530
H13	3.7297	1.1028	3.2162	3.2162	2.1406	2.1406	4.9478	4.1310	4.1310	2.5486	2.5486	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	122.877	C1	C3	H8	115.580
C1	C4	C6	122.877	C1	C4	H9	115.580
C2	C5	C3	122.720	C2	C5	H10	116.619
C2	C6	C4	122.720	C2	C6	H11	116.619
C3	C1	C4	115.115	C3	C1	O7	122.442
C3	C5	H10	120.661	C4	C1	O7	122.442
C4	C6	H11	120.661	C5	C2	C6	113.690
C5	C2	H12	109.385	C5	C2	H13	109.385
C5	C3	H8	121.543	C6	C2	H12	109.385
C6	C2	H13	109.385	C6	C4	H9	121.543
H12	C2	H13	105.269

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

using model chemistry: B3LYP/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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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	0.368
2	C	-0.494
3	C	-0.200
4	C	-0.200
5	C	-0.141
6	C	-0.141
7	O	-0.488
8	H	0.208
9	H	0.208
10	H	0.203
11	H	0.203
12	H	0.236
13	H	0.236

<r²>	189.039
(<r²>)^1/2	13.749

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

using model chemistry: B3LYP/3-21G

States and conformations

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