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	hartrees
Energy at 0K	-307.244251
Energy at 298.15K	-307.250969
HF Energy	-307.244251
Nuclear repulsion energy	267.946459

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3100	0.08
2	A₁	3195	3060	7.32
3	A₁	3007	2880	9.67
4	A₁	1744	1670	119.48
5	A₁	1670	1600	116.03
6	A₁	1475	1412	26.50
7	A₁	1442	1381	0.09
8	A₁	1226	1174	7.86
9	A₁	984	943	5.94
10	A₁	904	866	11.48
11	A₁	793	760	0.35
12	A₁	517	495	3.66
13	A₂	1225	1173	0.00
14	A₂	1038	994	0.00
15	A₂	771	738	0.00
16	A₂	373	357	0.00
17	B₁	3029	2900	7.47
18	B₁	1055	1010	0.00
19	B₁	971	930	21.92
20	B₁	863	827	52.01
21	B₁	592	567	30.73
22	B₁	325	311	4.07
23	B₁	134	129	0.88
24	B₂	3234	3098	21.19
25	B₂	3193	3058	17.47
26	B₂	1688	1617	6.03
27	B₂	1445	1384	31.92
28	B₂	1403	1344	1.64
29	B₂	1317	1261	27.54
30	B₂	1176	1127	9.50
31	B₂	1023	979	9.40
32	B₂	597	572	1.18
33	B₂	453	434	14.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.105
C2	0.000	0.000	-1.828
C3	0.000	1.252	0.331
C4	0.000	-1.252	0.331
C5	0.000	1.256	-1.015
C6	0.000	-1.256	-1.015
O7	0.000	0.000	2.358
H8	0.000	2.171	0.908
H9	0.000	-2.171	0.908
H10	0.000	2.197	-1.562
H11	0.000	-2.197	-1.562
H12	0.869	0.000	-2.508
H13	-0.869	0.000	-2.508

	C1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12	H13
C1		2.9325	1.4715	1.4715	2.4637	2.4637	1.2530	2.1801	2.1801	3.4546	3.4546	3.7157	3.7157
C2	2.9325		2.4960	2.4960	1.4966	1.4966	4.1855	3.4929	3.4929	2.2128	2.2128	1.1038	1.1038
C3	1.4715	2.4960		2.5039	1.3460	2.8466	2.3819	1.0853	3.4714	2.1156	3.9341	3.2225	3.2225
C4	1.4715	2.4960	2.5039		2.8466	1.3460	2.3819	3.4714	1.0853	3.9341	2.1156	3.2225	3.2225
C5	2.4637	1.4966	1.3460	2.8466		2.5127	3.5987	2.1294	3.9301	1.0879	3.4961	2.1364	2.1364
C6	2.4637	1.4966	2.8466	1.3460	2.5127		3.5987	3.9301	2.1294	3.4961	1.0879	2.1364	2.1364
O7	1.2530	4.1855	2.3819	2.3819	3.5987	3.5987		2.6105	2.6105	4.4929	4.4929	4.9426	4.9426
H8	2.1801	3.4929	1.0853	3.4714	2.1294	3.9301	2.6105		4.3424	2.4700	5.0179	4.1401	4.1401
H9	2.1801	3.4929	3.4714	1.0853	3.9301	2.1294	2.6105	4.3424		5.0179	2.4700	4.1401	4.1401
H10	3.4546	2.2128	2.1156	3.9341	1.0879	3.4961	4.4929	2.4700	5.0179		4.3935	2.5450	2.5450
H11	3.4546	2.2128	3.9341	2.1156	3.4961	1.0879	4.4929	5.0179	2.4700	4.3935		2.5450	2.5450
H12	3.7157	1.1038	3.2225	3.2225	2.1364	2.1364	4.9426	4.1401	4.1401	2.5450	2.5450		1.7390
H13	3.7157	1.1038	3.2225	3.2225	2.1364	2.1364	4.9426	4.1401	4.1401	2.5450	2.5450	1.7390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	121.888	C1	C3	H8	116.187
C1	C4	C6	121.888	C1	C4	H9	116.187
C2	C5	C3	122.730	C2	C5	H10	116.902
C2	C6	C4	122.730	C2	C6	H11	116.902
C3	C1	C4	116.597	C3	C1	O7	121.701
C3	C5	H10	120.368	C4	C1	O7	121.701
C4	C6	H11	120.368	C5	C2	C6	114.168
C5	C2	H12	109.558	C5	C2	H13	109.558
C5	C3	H8	121.925	C6	C2	H12	109.558
C6	C2	H13	109.558	C6	C4	H9	121.925
H12	C2	H13	103.944

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

using model chemistry: B3PW91/6-31G

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	0.267
2	C	-0.432
3	C	-0.131
4	C	-0.131
5	C	-0.121
6	C	-0.121
7	O	-0.462
8	H	0.183
9	H	0.183
10	H	0.174
11	H	0.174
12	H	0.208
13	H	0.208

<r²>	188.538
(<r²>)^1/2	13.731

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

using model chemistry: B3PW91/6-31G

States and conformations

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