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	hartrees
Energy at 0K	-269.840597
Energy at 298.15K	-269.850273
HF Energy	-268.918154
Nuclear repulsion energy	234.943719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	2987	5.93
2	A	3105	2973	22.19
3	A	3047	2917	26.77
4	A	3045	2916	0.47
5	A	1839	1760	199.51
6	A	1546	1480	2.04
7	A	1493	1429	0.24
8	A	1374	1315	0.03
9	A	1337	1280	1.90
10	A	1249	1196	0.00
11	A	1206	1155	0.41
12	A	1058	1013	0.76
13	A	985	943	0.25
14	A	921	881	0.56
15	A	833	797	0.54
16	A	727	696	0.78
17	A	570	546	4.24
18	A	245	235	0.08
19	B	3122	2989	33.88
20	B	3110	2978	32.44
21	B	3050	2920	39.52
22	B	3045	2915	11.54
23	B	1531	1466	6.18
24	B	1494	1430	20.37
25	B	1369	1310	0.61
26	B	1330	1273	10.02
27	B	1278	1224	3.62
28	B	1194	1143	37.31
29	B	1187	1136	25.03
30	B	989	947	12.72
31	B	941	901	0.61
32	B	860	823	8.24
33	B	589	564	2.29
34	B	475	454	5.43
35	B	453	434	4.41
36	B	96	92	4.44

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.134
C2	0.000	0.000	0.925
C3	0.000	1.244	0.028
C4	0.000	-1.244	0.028
C5	0.310	0.707	-1.377
C6	-0.310	-0.707	-1.377
H7	-1.008	1.683	0.071
H8	1.008	-1.683	0.071
H9	0.699	1.994	0.411
H10	-0.699	-1.994	0.411
H11	-0.084	1.343	-2.178
H12	0.084	-1.343	-2.178
H13	1.397	0.634	-1.520
H14	-1.397	-0.634	-1.520

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2085	2.4455	2.4455	3.5951	3.5951	2.8463	2.8463	2.7264	2.7264	4.5170	4.5170	3.9626	3.9626
C2	1.2085		1.5335	1.5335	2.4287	2.4287	2.1395	2.1395	2.1750	2.1750	3.3826	3.3826	2.8865	2.8865
C3	2.4455	1.5335		2.4877	1.5360	2.4247	1.1002	3.0959	1.0950	3.3349	2.2103	3.4009	2.1724	2.8062
C4	2.4455	1.5335	2.4877		2.4247	1.5360	3.0959	1.1002	3.3349	1.0950	3.4009	2.2103	2.8062	2.1724
C5	3.5951	2.4287	1.5360	2.4247		1.5445	2.1879	2.8813	2.2377	3.3937	1.0955	2.2127	1.0991	2.1755
C6	3.5951	2.4287	2.4247	1.5360	1.5445		2.8813	2.1879	3.3937	2.2377	2.2127	1.0955	2.1755	1.0991
H7	2.8463	2.1395	1.1002	3.0959	2.1879	2.8813		3.9236	1.7681	3.7060	2.4556	3.9256	3.0684	2.8379
H8	2.8463	2.1395	3.0959	1.1002	2.8813	2.1879	3.9236		3.7060	1.7681	3.9256	2.4556	2.8379	3.0684
H9	2.7264	2.1750	1.0950	3.3349	2.2377	3.3937	1.7681	3.7060		4.2268	2.7828	4.2686	2.4629	3.8772
H10	2.7264	2.1750	3.3349	1.0950	3.3937	2.2377	3.7060	1.7681	4.2268		4.2686	2.7828	3.8772	2.4629
H11	4.5170	3.3826	2.2103	3.4009	1.0955	2.2127	2.4556	3.9256	2.7828	4.2686		2.6910	1.7691	2.4628
H12	4.5170	3.3826	3.4009	2.2103	2.2127	1.0955	3.9256	2.4556	4.2686	2.7828	2.6910		2.4628	1.7691
H13	3.9626	2.8865	2.1724	2.8062	1.0991	2.1755	3.0684	2.8379	2.4629	3.8772	1.7691	2.4628		3.0683
H14	3.9626	2.8865	2.8062	2.1724	2.1755	1.0991	2.8379	3.0684	3.8772	2.4629	2.4628	1.7691	3.0683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.798	O1	C2	C4	125.798
C2	C3	C5	104.599	C2	C3	H7	107.508
C2	C3	H9	110.566	C2	C4	C6	104.599
C2	C4	H8	107.508	C2	C4	H10	110.566
C3	C2	C4	108.404	C3	C5	C6	103.833
C3	C5	H11	113.201	C3	C5	H13	109.953
C4	C6	C5	103.833	C4	C6	H12	113.201
C4	C6	H14	109.953	C5	C3	H7	111.103
C5	C3	H9	115.520	C5	C6	H12	112.779
C5	C6	H14	109.608	C6	C4	H8	111.103
C6	C4	H10	115.520	C6	C5	H11	112.779
C6	C5	H13	109.608	H7	C3	H9	107.305
H8	C4	H10	107.305	H11	C5	H13	107.435
H12	C6	H14	107.435

All results from a given calculation for C₅H₈O (Cyclopentanone)

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

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)