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	hartrees
Energy at 0K	-270.326894
Energy at 298.15K	-270.336346
HF Energy	-270.326894
Nuclear repulsion energy	234.683027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3038	3004	5.64
2	A	3025	2991	21.08
3	A	2967	2933	23.22
4	A	2957	2924	2.90
5	A	1747	1727	246.10
6	A	1454	1438	2.15
7	A	1392	1377	0.09
8	A	1289	1274	0.29
9	A	1256	1242	2.31
10	A	1176	1163	0.34
11	A	1131	1118	0.16
12	A	1011	1000	0.80
13	A	924	914	0.24
14	A	881	872	0.46
15	A	788	780	2.89
16	A	685	677	1.40
17	A	549	542	5.72
18	A	223	221	0.16
19	B	3038	3004	18.00
20	B	3030	2996	26.39
21	B	2973	2940	37.45
22	B	2957	2924	3.93
23	B	1442	1426	5.03
24	B	1391	1375	21.59
25	B	1292	1277	2.39
26	B	1248	1235	4.95
27	B	1208	1194	4.10
28	B	1123	1110	8.47
29	B	1111	1098	66.85
30	B	949	938	10.19
31	B	891	881	0.45
32	B	815	806	11.99
33	B	569	563	2.38
34	B	457	452	4.25
35	B	435	430	2.04
36	B	96	95	4.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.141
C2	0.000	0.000	0.926
C3	0.000	1.240	0.028
C4	0.000	-1.240	0.028
C5	0.298	0.713	-1.381
C6	-0.298	-0.713	-1.381
H7	-1.013	1.674	0.085
H8	1.013	-1.674	0.085
H9	0.693	2.000	0.411
H10	-0.693	-2.000	0.411
H11	-0.115	1.344	-2.178
H12	0.115	-1.344	-2.178
H13	1.387	0.659	-1.538
H14	-1.387	-0.659	-1.538

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2156	2.4506	2.4506	3.6062	3.6062	2.8387	2.8387	2.7341	2.7341	4.5254	4.5254	3.9869	3.9869
C2	1.2156		1.5311	1.5311	2.4328	2.4328	2.1298	2.1298	2.1784	2.1784	3.3845	3.3845	2.9032	2.9032
C3	2.4506	1.5311		2.4800	1.5336	2.4262	1.1039	3.0855	1.0974	3.3354	2.2115	3.3994	2.1708	2.8252
C4	2.4506	1.5311	2.4800		2.4262	1.5336	3.0855	1.1039	3.3354	1.0974	3.3994	2.2115	2.8252	2.1708
C5	3.6062	2.4328	1.5336	2.4262		1.5451	2.1894	2.8906	2.2414	3.3988	1.0975	2.2132	1.1013	2.1787
C6	3.6062	2.4328	2.4262	1.5336	1.5451		2.8906	2.1894	3.3988	2.2414	2.2132	1.0975	2.1787	1.1013
H7	2.8387	2.1298	1.1039	3.0855	2.1894	2.8906		3.9134	1.7674	3.7022	2.4574	3.9371	3.0700	2.8663
H8	2.8387	2.1298	3.0855	1.1039	2.8906	2.1894	3.9134		3.7022	1.7674	3.9371	2.4574	2.8663	3.0700
H9	2.7341	2.1784	1.0974	3.3354	2.2414	3.3988	1.7674	3.7022		4.2333	2.7904	4.2685	2.4653	3.8980
H10	2.7341	2.1784	3.3354	1.0974	3.3988	2.2414	3.7022	1.7674	4.2333		4.2685	2.7904	3.8980	2.4653
H11	4.5254	3.3845	2.2115	3.3994	1.0975	2.2132	2.4574	3.9371	2.7904	4.2685		2.6974	1.7703	2.4579
H12	4.5254	3.3845	3.3994	2.2115	2.2132	1.0975	3.9371	2.4574	4.2685	2.7904	2.6974		2.4579	1.7703
H13	3.9869	2.9032	2.1708	2.8252	1.1013	2.1787	3.0700	2.8663	2.4653	3.8980	1.7703	2.4579		3.0714
H14	3.9869	2.9032	2.8252	2.1708	2.1787	1.1013	2.8663	3.0700	3.8980	2.4653	2.4579	1.7703	3.0714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.915	O1	C2	C4	125.915
C2	C3	C5	105.092	C2	C3	H7	106.733
C2	C3	H9	110.864	C2	C4	C6	105.092
C2	C4	H8	106.733	C2	C4	H10	110.864
C3	C2	C4	108.170	C3	C5	C6	104.011
C3	C5	H11	113.353	C3	C5	H13	109.863
C4	C6	C5	104.011	C4	C6	H12	113.353
C4	C6	H14	109.863	C5	C3	H7	111.176
C5	C3	H9	115.857	C5	C6	H12	112.658
C5	C6	H14	109.690	C6	C4	H8	111.176
C6	C4	H10	115.857	C6	C5	H11	112.658
C6	C5	H13	109.690	H7	C3	H9	106.814
H8	C4	H10	106.814	H11	C5	H13	107.244
H12	C6	H14	107.244

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.694
2	C	0.558
3	C	-0.296
4	C	-0.296
5	C	-0.297
6	C	-0.297
7	H	0.148
8	H	0.148
9	H	0.196
10	H	0.196
11	H	0.185
12	H	0.185
13	H	0.132
14	H	0.132

	x	y	z
x	7.806	0.095	0.000
y	0.095	10.023	0.000
z	0.000	0.000	10.679

<r²>	154.110
(<r²>)^1/2	12.414

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)