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	hartrees
Energy at 0K	-270.503505
Energy at 298.15K	-270.513020
HF Energy	-270.503505
Nuclear repulsion energy	234.894534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3009	6.63
2	A	3041	2995	27.84
3	A	2983	2937	29.02
4	A	2975	2930	2.02
5	A	1752	1725	252.92
6	A	1480	1458	1.27
7	A	1420	1398	0.22
8	A	1312	1292	0.50
9	A	1276	1257	1.32
10	A	1197	1178	0.24
11	A	1145	1128	0.37
12	A	1015	999	0.72
13	A	943	929	0.12
14	A	878	865	0.32
15	A	789	777	2.68
16	A	691	680	1.93
17	A	557	549	5.44
18	A	226	223	0.15
19	B	3056	3010	28.38
20	B	3046	3000	37.41
21	B	2989	2944	46.01
22	B	2976	2930	7.86
23	B	1469	1447	3.87
24	B	1419	1397	18.52
25	B	1314	1294	2.55
26	B	1269	1249	3.95
27	B	1226	1208	1.87
28	B	1141	1124	0.86
29	B	1112	1095	74.70
30	B	953	938	9.41
31	B	907	893	0.70
32	B	824	811	12.23
33	B	577	568	2.34
34	B	462	455	4.17
35	B	441	434	2.26
36	B	99	98	4.91

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.139
C2	0.000	0.000	0.927
C3	0.000	1.241	0.028
C4	0.000	-1.241	0.028
C5	0.300	0.712	-1.381
C6	-0.300	-0.712	-1.381
H7	-1.009	1.672	0.081
H8	1.009	-1.672	0.081
H9	0.692	1.997	0.407
H10	-0.692	-1.997	0.407
H11	-0.110	1.341	-2.175
H12	0.110	-1.341	-2.175
H13	1.384	0.654	-1.534
H14	-1.384	-0.654	-1.534

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2116	2.4489	2.4489	3.6037	3.6037	2.8371	2.8371	2.7325	2.7325	4.5190	4.5190	3.9791	3.9791
C2	1.2116		1.5328	1.5328	2.4342	2.4342	2.1286	2.1286	2.1765	2.1765	3.3817	3.3817	2.8986	2.8986
C3	2.4489	1.5328		2.4821	1.5344	2.4267	1.0990	3.0837	1.0928	3.3326	2.2077	3.3961	2.1677	2.8192
C4	2.4489	1.5328	2.4821		2.4267	1.5344	3.0837	1.0990	3.3326	1.0928	3.3961	2.2077	2.8192	2.1677
C5	3.6037	2.4342	1.5344	2.4267		1.5451	2.1853	2.8855	2.2362	3.3938	1.0930	2.2097	1.0967	2.1743
C6	3.6037	2.4342	2.4267	1.5344	1.5451		2.8855	2.1853	3.3938	2.2362	2.2097	1.0930	2.1743	1.0967
H7	2.8371	2.1286	1.0990	3.0837	2.1853	2.8855		3.9066	1.7628	3.6970	2.4515	3.9276	3.0619	2.8570
H8	2.8371	2.1286	3.0837	1.0990	2.8855	2.1853	3.9066		3.6970	1.7628	3.9276	2.4515	2.8570	3.0619
H9	2.7325	2.1765	1.0928	3.3326	2.2362	3.3938	1.7628	3.6970		4.2267	2.7818	4.2600	2.4589	3.8868
H10	2.7325	2.1765	3.3326	1.0928	3.3938	2.2362	3.6970	1.7628	4.2267		4.2600	2.7818	3.8868	2.4589
H11	4.5190	3.3817	2.2077	3.3961	1.0930	2.2097	2.4515	3.9276	2.7818	4.2600		2.6919	1.7652	2.4534
H12	4.5190	3.3817	3.3961	2.2077	2.2097	1.0930	3.9276	2.4515	4.2600	2.7818	2.6919		2.4534	1.7652
H13	3.9791	2.8986	2.1677	2.8192	1.0967	2.1743	3.0619	2.8570	2.4589	3.8868	1.7652	2.4534		3.0627
H14	3.9791	2.8986	2.8192	2.1677	2.1743	1.0967	2.8570	3.0619	3.8868	2.4589	2.4534	1.7652	3.0627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.937	O1	C2	C4	125.937
C2	C3	C5	105.048	C2	C3	H7	106.800
C2	C3	H9	110.874	C2	C4	C6	105.048
C2	C4	H8	106.800	C2	C4	H10	110.874
C3	C2	C4	108.126	C3	C5	C6	103.996
C3	C5	H11	113.265	C3	C5	H13	109.830
C4	C6	C5	103.996	C4	C6	H12	113.265
C4	C6	H14	109.830	C5	C3	H7	111.080
C5	C3	H9	115.658	C5	C6	H12	112.653
C5	C6	H14	109.614	C6	C4	H8	111.080
C6	C4	H10	115.658	C6	C5	H11	112.653
C6	C5	H13	109.614	H7	C3	H9	107.085
H8	C4	H10	107.085	H11	C5	H13	107.449
H12	C6	H14	107.449

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B97D3/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	-0.790
2	C	0.662
3	C	-0.164
4	C	-0.164
5	C	-0.151
6	C	-0.151
7	H	0.100
8	H	0.100
9	H	0.102
10	H	0.102
11	H	0.088
12	H	0.088
13	H	0.088
14	H	0.088

	x	y	z
x	7.720	0.098	0.000
y	0.098	9.877	0.000
z	0.000	0.000	10.545

<r²>	153.826
(<r²>)^1/2	12.403

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)