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	hartrees
Energy at 0K	-269.889134
Energy at 298.15K	-269.898844
HF Energy	-268.930168
Nuclear repulsion energy	235.268488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3008	5.61
2	A	3135	2994	20.27
3	A	3072	2934	20.86
4	A	3071	2933	3.79
5	A	1892	1807	190.71
6	A	1535	1466	1.04
7	A	1483	1416	0.08
8	A	1379	1317	0.15
9	A	1339	1279	0.99
10	A	1250	1193	0.00
11	A	1205	1151	0.52
12	A	1060	1012	0.62
13	A	983	939	0.08
14	A	923	882	0.33
15	A	837	799	0.81
16	A	729	696	0.77
17	A	568	543	3.88
18	A	248	237	0.09
19	B	3151	3009	31.01
20	B	3139	2998	29.77
21	B	3076	2938	37.24
22	B	3071	2933	10.70
23	B	1520	1452	4.48
24	B	1483	1417	16.60
25	B	1373	1311	1.63
26	B	1333	1273	11.87
27	B	1279	1222	3.32
28	B	1196	1142	52.64
29	B	1185	1132	7.40
30	B	990	945	10.57
31	B	940	898	0.41
32	B	866	827	7.13
33	B	587	561	1.91
34	B	479	458	6.76
35	B	456	436	3.84
36	B	97	93	4.15

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.128
C2	0.000	0.000	0.926
C3	0.000	1.244	0.029
C4	0.000	-1.244	0.029
C5	0.316	0.705	-1.375
C6	-0.316	-0.705	-1.375
H7	-1.011	1.673	0.065
H8	1.011	-1.673	0.065
H9	0.697	1.995	0.410
H10	-0.697	-1.995	0.410
H11	-0.066	1.341	-2.178
H12	0.066	-1.341	-2.178
H13	1.403	0.617	-1.504
H14	-1.403	-0.617	-1.504

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2021	2.4399	2.4399	3.5873	3.5873	2.8420	2.8420	2.7237	2.7237	4.5107	4.5107	3.9421	3.9421
C2	1.2021		1.5335	1.5335	2.4272	2.4272	2.1359	2.1359	2.1755	2.1755	3.3821	3.3821	2.8728	2.8728
C3	2.4399	1.5335		2.4877	1.5369	2.4224	1.0986	3.0873	1.0933	3.3351	2.2102	3.3999	2.1702	2.7895
C4	2.4399	1.5335	2.4877		2.4224	1.5369	3.0873	1.0986	3.3351	1.0933	3.3999	2.2102	2.7895	2.1702
C5	3.5873	2.4272	1.5369	2.4224		1.5447	2.1845	2.8654	2.2354	3.3915	1.0937	2.2122	1.0976	2.1723
C6	3.5873	2.4272	2.4224	1.5369	1.5447		2.8654	2.1845	3.3915	2.2354	2.2122	1.0937	2.1723	1.0976
H7	2.8420	2.1359	1.0986	3.0873	2.1845	2.8654		3.9094	1.7713	3.6980	2.4563	3.9088	3.0659	2.8039
H8	2.8420	2.1359	3.0873	1.0986	2.8654	2.1845	3.9094		3.6980	1.7713	3.9088	2.4563	2.8039	3.0659
H9	2.7237	2.1755	1.0933	3.3351	2.2354	3.3915	1.7713	3.6980		4.2269	2.7762	4.2696	2.4617	3.8596
H10	2.7237	2.1755	3.3351	1.0933	3.3915	2.2354	3.6980	1.7713	4.2269		4.2696	2.7762	3.8596	2.4617
H11	4.5107	3.3821	2.2102	3.3999	1.0937	2.2122	2.4563	3.9088	2.7762	4.2696		2.6861	1.7709	2.4653
H12	4.5107	3.3821	3.3999	2.2102	2.2122	1.0937	3.9088	2.4563	4.2696	2.7762	2.6861		2.4653	1.7709
H13	3.9421	2.8728	2.1702	2.7895	1.0976	2.1723	3.0659	2.8039	2.4617	3.8596	1.7709	2.4653		3.0651
H14	3.9421	2.8728	2.7895	2.1702	2.1723	1.0976	2.8039	3.0659	3.8596	2.4617	2.4653	1.7709	3.0651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.796	O1	C2	C4	125.796
C2	C3	C5	104.467	C2	C3	H7	107.326
C2	C3	H9	110.714	C2	C4	C6	104.467
C2	C4	H8	107.326	C2	C4	H10	110.714
C3	C2	C4	108.408	C3	C5	C6	103.644
C3	C5	H11	113.239	C3	C5	H13	109.797
C4	C6	C5	103.644	C4	C6	H12	113.239
C4	C6	H14	109.797	C5	C3	H7	110.871
C5	C3	H9	115.368	C5	C6	H12	112.837
C5	C6	H14	109.427	C6	C4	H8	110.871
C6	C4	H10	115.368	C6	C5	H11	112.837
C6	C5	H13	109.427	H7	C3	H9	107.826
H8	C4	H10	107.826	H11	C5	H13	107.827
H12	C6	H14	107.827

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: CCD/6-311G**

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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: CCD/6-311G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)