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	hartrees
Energy at 0K	-270.670677
Energy at 298.15K	-270.680298
HF Energy	-270.670677
Nuclear repulsion energy	235.300854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3104	2990	6.18
2	A	3092	2978	24.30
3	A	3035	2923	24.17
4	A	3027	2916	1.88
5	A	1813	1747	258.11
6	A	1516	1460	1.94
7	A	1456	1403	0.00
8	A	1346	1297	0.06
9	A	1312	1264	2.16
10	A	1225	1180	0.05
11	A	1178	1135	0.51
12	A	1032	995	0.67
13	A	969	934	0.20
14	A	895	862	0.45
15	A	810	780	1.79
16	A	709	683	1.37
17	A	571	550	5.36
18	A	230	222	0.14
19	B	3105	2991	25.90
20	B	3096	2982	30.95
21	B	3041	2930	41.51
22	B	3027	2916	5.53
23	B	1503	1448	5.06
24	B	1456	1403	20.97
25	B	1348	1299	1.85
26	B	1302	1255	6.21
27	B	1261	1215	1.42
28	B	1174	1131	1.55
29	B	1148	1106	76.17
30	B	971	935	11.36
31	B	929	895	1.00
32	B	843	813	11.22
33	B	591	569	2.70
34	B	475	457	4.80
35	B	453	437	3.26
36	B	98	95	5.45

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.131
C2	0.000	0.000	0.925
C3	0.000	1.241	0.031
C4	0.000	-1.241	0.031
C5	0.295	0.714	-1.379
C6	-0.295	-0.714	-1.379
H7	-1.003	1.679	0.090
H8	1.003	-1.679	0.090
H9	0.698	1.989	0.407
H10	-0.698	-1.989	0.407
H11	-0.124	1.340	-2.168
H12	0.124	-1.340	-2.168
H13	1.375	0.667	-1.541
H14	-1.375	-0.667	-1.541

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2060	2.4392	2.4392	3.5946	3.5946	2.8273	2.8273	2.7229	2.7229	4.5047	4.5047	3.9779	3.9779
C2	1.2060		1.5293	1.5293	2.4306	2.4306	2.1269	2.1269	2.1704	2.1704	3.3731	3.3731	2.9017	2.9017
C3	2.4392	1.5293		2.4815	1.5343	2.4284	1.0960	3.0879	1.0902	3.3254	2.2045	3.3928	2.1664	2.8291
C4	2.4392	1.5293	2.4815		2.4284	1.5343	3.0879	1.0960	3.3254	1.0902	3.3928	2.2045	2.8291	2.1664
C5	3.5946	2.4306	1.5343	2.4284		1.5447	2.1847	2.8959	2.2317	3.3886	1.0903	2.2068	1.0938	2.1731
C6	3.5946	2.4306	2.4284	1.5343	1.5447		2.8959	2.1847	3.3886	2.2317	2.2068	1.0903	2.1731	1.0938
H7	2.8273	2.1269	1.0960	3.0879	2.1847	2.8959		3.9117	1.7578	3.6943	2.4460	3.9346	3.0561	2.8816
H8	2.8273	2.1269	3.0879	1.0960	2.8959	2.1847	3.9117		3.6943	1.7578	3.9346	2.4460	2.8816	3.0561
H9	2.7229	2.1704	1.0902	3.3254	2.2317	3.3886	1.7578	3.6943		4.2154	2.7798	4.2476	2.4500	3.8923
H10	2.7229	2.1704	3.3254	1.0902	3.3886	2.2317	3.6943	1.7578	4.2154		4.2476	2.7798	3.8923	2.4500
H11	4.5047	3.3731	2.2045	3.3928	1.0903	2.2068	2.4460	3.9346	2.7798	4.2476		2.6917	1.7587	2.4470
H12	4.5047	3.3731	3.3928	2.2045	2.2068	1.0903	3.9346	2.4460	4.2476	2.7798	2.6917		2.4470	1.7587
H13	3.9779	2.9017	2.1664	2.8291	1.0938	2.1731	3.0561	2.8816	2.4500	3.8923	1.7587	2.4470		3.0573
H14	3.9779	2.9017	2.8291	2.1664	2.1731	1.0938	2.8816	3.0561	3.8923	2.4500	2.4470	1.7587	3.0573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.777	O1	C2	C4	125.777
C2	C3	C5	105.005	C2	C3	H7	107.063
C2	C3	H9	110.783	C2	C4	C6	105.005
C2	C4	H8	107.063	C2	C4	H10	110.783
C3	C2	C4	108.446	C3	C5	C6	104.131
C3	C5	H11	113.190	C3	C5	H13	109.908
C4	C6	C5	104.131	C4	C6	H12	113.190
C4	C6	H14	109.908	C5	C3	H7	111.232
C5	C3	H9	115.461	C5	C6	H12	112.616
C5	C6	H14	109.714	C6	C4	H8	111.232
C6	C4	H10	115.461	C6	C5	H11	112.616
C6	C5	H13	109.714	H7	C3	H9	107.040
H8	C4	H10	107.040	H11	C5	H13	107.267
H12	C6	H14	107.267

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYPultrafine/TZVP

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	O	-0.260
2	C	0.125
3	C	-0.251
4	C	-0.251
5	C	-0.250
6	C	-0.250
7	H	0.149
8	H	0.149
9	H	0.153
10	H	0.153
11	H	0.138
12	H	0.138
13	H	0.130
14	H	0.130

	x	y	z
x	7.140	0.069	0.000
y	0.069	8.856	0.000
z	0.000	0.000	9.563

<r²>	153.511
(<r²>)^1/2	12.390

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)