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	hartrees
Energy at 0K	-269.734863
Energy at 298.15K	-269.744546
HF Energy	-268.863857
Nuclear repulsion energy	234.825833

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	2993	4.93
2	A	3128	2979	20.53
3	A	3070	2923	23.85
4	A	3068	2921	0.58
5	A	1846	1758	176.08
6	A	1563	1488	1.06
7	A	1511	1439	0.08
8	A	1386	1320	0.20
9	A	1349	1284	0.94
10	A	1258	1198	0.11
11	A	1213	1155	0.36
12	A	1067	1016	0.64
13	A	994	947	0.17
14	A	927	883	0.37
15	A	842	802	0.38
16	A	738	703	0.86
17	A	579	551	4.05
18	A	243	231	0.05
19	B	3144	2994	27.08
20	B	3133	2983	29.24
21	B	3073	2927	35.53
22	B	3067	2921	8.43
23	B	1548	1474	4.97
24	B	1512	1440	17.38
25	B	1382	1316	2.01
26	B	1340	1276	9.78
27	B	1287	1225	1.71
28	B	1210	1152	62.84
29	B	1197	1140	1.80
30	B	997	950	10.25
31	B	951	906	0.74
32	B	873	831	7.67
33	B	595	567	2.33
34	B	475	452	5.03
35	B	456	434	5.35
36	B	97	93	4.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.138
C2	0.000	0.000	0.920
C3	0.000	1.244	0.028
C4	0.000	-1.244	0.028
C5	0.309	0.707	-1.377
C6	-0.309	-0.707	-1.377
H7	-1.007	1.687	0.071
H8	1.007	-1.687	0.071
H9	0.702	1.994	0.408
H10	-0.702	-1.994	0.408
H11	-0.085	1.342	-2.179
H12	0.085	-1.342	-2.179
H13	1.396	0.635	-1.520
H14	-1.396	-0.635	-1.520

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2182	2.4497	2.4497	3.5989	3.5989	2.8513	2.8513	2.7317	2.7317	4.5216	4.5216	3.9670	3.9670
C2	1.2182		1.5307	1.5307	2.4232	2.4232	2.1397	2.1397	2.1749	2.1749	3.3781	3.3781	2.8823	2.8823
C3	2.4497	1.5307		2.4873	1.5350	2.4236	1.1006	3.0987	1.0957	3.3344	2.2102	3.4005	2.1715	2.8064
C4	2.4497	1.5307	2.4873		2.4236	1.5350	3.0987	1.1006	3.3344	1.0957	3.4005	2.2102	2.8064	2.1715
C5	3.5989	2.4232	1.5350	2.4236		1.5430	2.1879	2.8836	2.2353	3.3915	1.0961	2.2121	1.0995	2.1747
C6	3.5989	2.4232	2.4236	1.5350	1.5430		2.8836	2.1879	3.3915	2.2353	2.2121	1.0961	2.1747	1.0995
H7	2.8513	2.1397	1.1006	3.0987	2.1879	2.8836		3.9284	1.7687	3.7082	2.4555	3.9282	3.0679	2.8418
H8	2.8513	2.1397	3.0987	1.1006	2.8836	2.1879	3.9284		3.7082	1.7687	3.9282	2.4555	2.8418	3.0679
H9	2.7317	2.1749	1.0957	3.3344	2.2353	3.3915	1.7687	3.7082		4.2276	2.7812	4.2663	2.4585	3.8774
H10	2.7317	2.1749	3.3344	1.0957	3.3915	2.2353	3.7082	1.7687	4.2276		4.2663	2.7812	3.8774	2.4585
H11	4.5216	3.3781	2.2102	3.4005	1.0961	2.2121	2.4555	3.9282	2.7812	4.2663		2.6904	1.7689	2.4626
H12	4.5216	3.3781	3.4005	2.2102	2.2121	1.0961	3.9282	2.4555	4.2663	2.7812	2.6904		2.4626	1.7689
H13	3.9670	2.8823	2.1715	2.8064	1.0995	2.1747	3.0679	2.8418	2.4585	3.8774	1.7689	2.4626		3.0682
H14	3.9670	2.8823	2.8064	2.1715	2.1747	1.0995	2.8418	3.0679	3.8774	2.4585	2.4626	1.7689	3.0682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.661	O1	C2	C4	125.661
C2	C3	C5	104.447	C2	C3	H7	107.690
C2	C3	H9	110.721	C2	C4	C6	104.447
C2	C4	H8	107.690	C2	C4	H10	110.721
C3	C2	C4	108.679	C3	C5	C6	103.884
C3	C5	H11	113.228	C3	C5	H13	109.926
C4	C6	C5	103.884	C4	C6	H12	113.228
C4	C6	H14	109.926	C5	C3	H7	111.151
C5	C3	H9	115.340	C5	C6	H12	112.800
C5	C6	H14	109.626	C6	C4	H8	111.151
C6	C4	H10	115.340	C6	C5	H11	112.800
C6	C5	H13	109.626	H7	C3	H9	107.281
H8	C4	H10	107.281	H11	C5	H13	107.350
H12	C6	H14	107.350

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD/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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)