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	hartrees
Energy at 0K	-270.373175
Energy at 298.15K	-270.382829
HF Energy	-270.051225
Nuclear repulsion energy	235.344418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3134	8.23
2	A	3122	3122	23.52
3	A	3064	3064	26.58
4	A	3058	3058	3.71
5	A	1812	1812	209.30
6	A	1541	1541	2.13
7	A	1485	1485	0.02
8	A	1365	1365	0.13
9	A	1329	1329	2.22
10	A	1243	1243	0.03
11	A	1195	1195	0.34
12	A	1050	1050	0.85
13	A	982	982	0.29
14	A	912	912	0.49
15	A	823	823	0.90
16	A	719	719	1.29
17	A	570	570	4.71
18	A	240	240	0.11
19	B	3136	3136	38.76
20	B	3127	3127	32.26
21	B	3069	3069	42.99
22	B	3058	3058	10.45
23	B	1528	1528	6.15
24	B	1485	1485	21.33
25	B	1362	1362	1.42
26	B	1322	1322	6.40
27	B	1274	1274	2.91
28	B	1187	1187	2.63
29	B	1166	1166	71.71
30	B	984	984	13.29
31	B	939	939	0.68
32	B	855	855	10.51
33	B	590	590	2.50
34	B	473	473	4.13
35	B	453	453	4.32
36	B	100	100	4.64

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.133
C2	0.000	0.000	0.925
C3	0.000	1.240	0.028
C4	0.000	-1.240	0.028
C5	0.304	0.709	-1.377
C6	-0.304	-0.709	-1.377
H7	-1.004	1.677	0.076
H8	1.004	-1.677	0.076
H9	0.694	1.991	0.409
H10	-0.694	-1.991	0.409
H11	-0.096	1.339	-2.172
H12	0.096	-1.339	-2.172
H13	1.386	0.645	-1.526
H14	-1.386	-0.645	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2077	2.4430	2.4430	3.5937	3.5937	2.8376	2.8376	2.7236	2.7236	4.5097	4.5097	3.9658	3.9658
C2	1.2077		1.5307	1.5307	2.4280	2.4280	2.1313	2.1313	2.1707	2.1707	3.3759	3.3759	2.8892	2.8892
C3	2.4430	1.5307		2.4806	1.5328	2.4220	1.0962	3.0860	1.0906	3.3267	2.2047	3.3918	2.1662	2.8093
C4	2.4430	1.5307	2.4806		2.4220	1.5328	3.0860	1.0962	3.3267	1.0906	3.3918	2.2047	2.8093	2.1662
C5	3.5937	2.4280	1.5328	2.4220		1.5426	2.1821	2.8803	2.2325	3.3872	1.0908	2.2067	1.0943	2.1709
C6	3.5937	2.4280	2.4220	1.5328	1.5426		2.8803	2.1821	3.3872	2.2325	2.2067	1.0908	2.1709	1.0943
H7	2.8376	2.1313	1.0962	3.0860	2.1821	2.8803		3.9099	1.7582	3.6964	2.4484	3.9199	3.0574	2.8474
H8	2.8376	2.1313	3.0860	1.0962	2.8803	2.1821	3.9099		3.6964	1.7582	3.9199	2.4484	2.8474	3.0574
H9	2.7236	2.1707	1.0906	3.3267	2.2325	3.3872	1.7582	3.6964		4.2167	2.7767	4.2553	2.4567	3.8754
H10	2.7236	2.1707	3.3267	1.0906	3.3872	2.2325	3.6964	1.7582	4.2167		4.2553	2.7767	3.8754	2.4567
H11	4.5097	3.3759	2.2047	3.3918	1.0908	2.2067	2.4484	3.9199	2.7767	4.2553		2.6851	1.7599	2.4532
H12	4.5097	3.3759	3.3918	2.2047	2.2067	1.0908	3.9199	2.4484	4.2553	2.7767	2.6851		2.4532	1.7599
H13	3.9658	2.8892	2.1662	2.8093	1.0943	2.1709	3.0574	2.8474	2.4567	3.8754	1.7599	2.4532		3.0580
H14	3.9658	2.8892	2.8093	2.1662	2.1709	1.0943	2.8474	3.0574	3.8754	2.4567	2.4532	1.7599	3.0580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.878	O1	C2	C4	125.878
C2	C3	C5	104.853	C2	C3	H7	107.301
C2	C3	H9	110.685	C2	C4	C6	104.853
C2	C4	H8	107.301	C2	C4	H10	110.685
C3	C2	C4	108.244	C3	C5	C6	103.910
C3	C5	H11	113.278	C3	C5	H13	109.966
C4	C6	C5	103.910	C4	C6	H12	113.278
C4	C6	H14	109.966	C5	C3	H7	111.116
C5	C3	H9	115.614	C5	C6	H12	112.720
C5	C6	H14	109.652	C6	C4	H8	111.116
C6	C4	H10	115.614	C6	C5	H11	112.720
C6	C5	H13	109.652	H7	C3	H9	107.025
H8	C4	H10	107.025	H11	C5	H13	107.294
H12	C6	H14	107.294

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)