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	hartrees
Energy at 0K	-270.376973
Energy at 298.15K	-270.386633
HF Energy	-270.376973
Nuclear repulsion energy	236.534011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3007	4.78
2	A	3113	2994	20.80
3	A	3051	2935	23.27
4	A	3044	2928	1.03
5	A	1842	1772	267.95
6	A	1504	1447	2.30
7	A	1442	1387	0.01
8	A	1342	1291	0.10
9	A	1308	1258	2.00
10	A	1221	1175	0.18
11	A	1183	1138	0.40
12	A	1049	1009	0.76
13	A	959	922	0.18
14	A	916	881	0.44
15	A	823	792	2.05
16	A	714	687	0.91
17	A	568	546	6.00
18	A	233	224	0.13
19	B	3127	3008	17.53
20	B	3118	2999	26.47
21	B	3057	2941	36.85
22	B	3045	2929	3.61
23	B	1491	1434	5.80
24	B	1441	1386	22.91
25	B	1345	1294	2.10
26	B	1299	1250	9.21
27	B	1259	1211	4.74
28	B	1173	1129	48.97
29	B	1163	1119	20.51
30	B	983	945	9.59
31	B	924	889	0.56
32	B	849	817	10.48
33	B	588	565	2.61
34	B	477	459	6.38
35	B	453	435	2.39
36	B	106	102	5.32

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.121
C2	0.000	0.000	0.919
C3	0.000	1.232	0.029
C4	0.000	-1.232	0.029
C5	0.301	0.705	-1.370
C6	-0.301	-0.705	-1.370
H7	-1.008	1.659	0.081
H8	1.008	-1.659	0.081
H9	0.686	1.987	0.410
H10	-0.686	-1.987	0.410
H11	-0.100	1.335	-2.164
H12	0.100	-1.335	-2.164
H13	1.383	0.644	-1.519
H14	-1.383	-0.644	-1.519

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2019	2.4278	2.4278	3.5740	3.5740	2.8157	2.8157	2.7110	2.7110	4.4889	4.4889	3.9469	3.9469
C2	1.2019		1.5198	1.5198	2.4139	2.4139	2.1141	2.1141	2.1634	2.1634	3.3608	3.3608	2.8761	2.8761
C3	2.4278	1.5198		2.4637	1.5245	2.4083	1.0958	3.0618	1.0895	3.3136	2.1971	3.3775	2.1575	2.7976
C4	2.4278	1.5198	2.4637		2.4083	1.5245	3.0618	1.0958	3.3136	1.0895	3.3775	2.1971	2.7976	2.1575
C5	3.5740	2.4139	1.5245	2.4083		1.5340	2.1744	2.8626	2.2268	3.3754	1.0897	2.1989	1.0936	2.1629
C6	3.5740	2.4139	2.4083	1.5245	1.5340		2.8626	2.1744	3.3754	2.2268	2.1989	1.0897	2.1629	1.0936
H7	2.8157	2.1141	1.0958	3.0618	2.1744	2.8626		3.8820	1.7567	3.6752	2.4430	3.9026	3.0507	2.8291
H8	2.8157	2.1141	3.0618	1.0958	2.8626	2.1744	3.8820		3.6752	1.7567	3.9026	2.4430	2.8291	3.0507
H9	2.7110	2.1634	1.0895	3.3136	2.2268	3.3754	1.7567	3.6752		4.2053	2.7685	4.2435	2.4519	3.8634
H10	2.7110	2.1634	3.3136	1.0895	3.3754	2.2268	3.6752	1.7567	4.2053		4.2435	2.7685	3.8634	2.4519
H11	4.4889	3.3608	2.1971	3.3775	1.0897	2.1989	2.4430	3.9026	2.7685	4.2435		2.6781	1.7581	2.4450
H12	4.4889	3.3608	3.3775	2.1971	2.1989	1.0897	3.9026	2.4430	4.2435	2.7685	2.6781		2.4450	1.7581
H13	3.9469	2.8761	2.1575	2.7976	1.0936	2.1629	3.0507	2.8291	2.4519	3.8634	1.7581	2.4450		3.0505
H14	3.9469	2.8761	2.7976	2.1575	2.1629	1.0936	2.8291	3.0507	3.8634	2.4519	2.4450	1.7581	3.0505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.851	O1	C2	C4	125.851
C2	C3	C5	104.917	C2	C3	H7	106.731
C2	C3	H9	110.940	C2	C4	C6	104.917
C2	C4	H8	106.731	C2	C4	H10	110.940
C3	C2	C4	108.298	C3	C5	C6	103.888
C3	C5	H11	113.325	C3	C5	H13	109.895
C4	C6	C5	103.888	C4	C6	H12	113.325
C4	C6	H14	109.895	C5	C3	H7	111.105
C5	C3	H9	115.831	C5	C6	H12	112.782
C5	C6	H14	109.664	C6	C4	H8	111.105
C6	C4	H10	115.831	C6	C5	H11	112.782
C6	C5	H13	109.664	H7	C3	H9	107.007
H8	C4	H10	107.007	H11	C5	H13	107.264
H12	C6	H14	107.264

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: HSEh1PBE/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	-0.764
2	C	0.593
3	C	-0.322
4	C	-0.322
5	C	-0.328
6	C	-0.328
7	H	0.164
8	H	0.164
9	H	0.220
10	H	0.220
11	H	0.203
12	H	0.203
13	H	0.148
14	H	0.148

	x	y	z
x	7.450	0.095	0.000
y	0.095	9.359	0.000
z	0.000	0.000	10.072

<r²>	151.793
(<r²>)^1/2	12.320

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)