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	hartrees
Energy at 0K	-270.322826
Energy at 298.15K	-270.332277
HF Energy	-270.322826
Nuclear repulsion energy	234.664582

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3040	3019	5.91
2	A	3027	3006	21.63
3	A	2969	2948	23.66
4	A	2959	2939	2.86
5	A	1760	1748	219.28
6	A	1455	1445	2.01
7	A	1394	1384	0.07
8	A	1290	1281	0.21
9	A	1256	1247	2.63
10	A	1176	1168	0.32
11	A	1130	1123	0.12
12	A	1013	1006	0.76
13	A	924	918	0.31
14	A	882	876	0.53
15	A	788	782	2.38
16	A	685	681	1.29
17	A	549	545	5.46
18	A	224	222	0.16
19	B	3040	3019	19.77
20	B	3032	3011	27.64
21	B	2976	2955	38.19
22	B	2959	2939	4.32
23	B	1443	1433	5.01
24	B	1392	1383	20.32
25	B	1293	1285	2.98
26	B	1248	1240	5.06
27	B	1207	1199	3.80
28	B	1122	1115	7.87
29	B	1110	1102	73.80
30	B	950	943	10.94
31	B	892	886	0.44
32	B	816	810	12.61
33	B	569	565	2.42
34	B	457	453	3.91
35	B	435	432	2.10
36	B	95	94	4.54

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.141
C2	0.000	0.000	0.927
C3	0.000	1.240	0.027
C4	0.000	-1.240	0.027
C5	0.299	0.713	-1.381
C6	-0.299	-0.713	-1.381
H7	-1.013	1.675	0.084
H8	1.013	-1.675	0.084
H9	0.692	2.001	0.410
H10	-0.692	-2.001	0.410
H11	-0.112	1.343	-2.179
H12	0.112	-1.343	-2.179
H13	1.388	0.658	-1.537
H14	-1.388	-0.658	-1.537

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2143	2.4511	2.4511	3.6063	3.6063	2.8400	2.8400	2.7346	2.7346	4.5262	4.5262	3.9863	3.9863
C2	1.2143		1.5323	1.5323	2.4342	2.4342	2.1313	2.1313	2.1792	2.1792	3.3864	3.3864	2.9037	2.9037
C3	2.4511	1.5323		2.4806	1.5335	2.4262	1.1038	3.0865	1.0973	3.3361	2.2119	3.3997	2.1708	2.8243
C4	2.4511	1.5323	2.4806		2.4262	1.5335	3.0865	1.1038	3.3361	1.0973	3.3997	2.2119	2.8243	2.1708
C5	3.6063	2.4342	1.5335	2.4262		1.5453	2.1892	2.8904	2.2413	3.3989	1.0975	2.2134	1.1012	2.1787
C6	3.6063	2.4342	2.4262	1.5335	1.5453		2.8904	2.1892	3.3989	2.2413	2.2134	1.0975	2.1787	1.1012
H7	2.8400	2.1313	1.1038	3.0865	2.1892	2.8904		3.9146	1.7670	3.7036	2.4580	3.9366	3.0699	2.8650
H8	2.8400	2.1313	3.0865	1.1038	2.8904	2.1892	3.9146		3.7036	1.7670	3.9366	2.4580	2.8650	3.0699
H9	2.7346	2.1792	1.0973	3.3361	2.2413	3.3989	1.7670	3.7036		4.2340	2.7904	4.2691	2.4655	3.8971
H10	2.7346	2.1792	3.3361	1.0973	3.3989	2.2413	3.7036	1.7670	4.2340		4.2691	2.7904	3.8971	2.4655
H11	4.5262	3.3864	2.2119	3.3997	1.0975	2.2134	2.4580	3.9366	2.7904	4.2691		2.6964	1.7699	2.4585
H12	4.5262	3.3864	3.3997	2.2119	2.2134	1.0975	3.9366	2.4580	4.2691	2.7904	2.6964		2.4585	1.7699
H13	3.9863	2.9037	2.1708	2.8243	1.1012	2.1787	3.0699	2.8650	2.4655	3.8971	1.7699	2.4585		3.0714
H14	3.9863	2.9037	2.8243	2.1708	2.1787	1.1012	2.8650	3.0699	3.8971	2.4655	2.4585	1.7699	3.0714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.960	O1	C2	C4	125.960
C2	C3	C5	105.115	C2	C3	H7	106.771
C2	C3	H9	110.842	C2	C4	C6	105.115
C2	C4	H8	106.771	C2	C4	H10	110.842
C3	C2	C4	108.079	C3	C5	C6	104.005
C3	C5	H11	113.396	C3	C5	H13	109.868
C4	C6	C5	104.005	C4	C6	H12	113.396
C4	C6	H14	109.868	C5	C3	H7	111.171
C5	C3	H9	115.852	C5	C6	H12	112.656
C5	C6	H14	109.677	C6	C4	H8	111.171
C6	C4	H10	115.852	C6	C5	H11	112.656
C6	C5	H13	109.677	H7	C3	H9	106.789
H8	C4	H10	106.789	H11	C5	H13	107.217
H12	C6	H14	107.217

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/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	-0.235
2	C	0.152
3	C	-0.163
4	C	-0.163
5	C	-0.162
6	C	-0.162
7	H	0.099
8	H	0.099
9	H	0.098
10	H	0.098
11	H	0.087
12	H	0.087
13	H	0.082
14	H	0.082

	x	y	z
x	7.368	0.095	0.000
y	0.095	9.344	0.000
z	0.000	0.000	9.885

<r²>	153.924
(<r²>)^1/2	12.407

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)