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	hartrees
Energy at 0K	-270.241475
Energy at 298.15K	-270.250934
HF Energy	-270.241475
Nuclear repulsion energy	233.867667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3050	3032	5.18
2	A	3037	3019	21.00
3	A	2972	2955	22.30
4	A	2963	2946	4.89
5	A	1781	1771	203.39
6	A	1429	1421	1.50
7	A	1364	1356	0.14
8	A	1288	1280	0.92
9	A	1247	1240	0.98
10	A	1168	1161	0.18
11	A	1130	1124	0.13
12	A	1017	1011	0.76
13	A	921	915	0.21
14	A	890	885	0.36
15	A	790	786	1.80
16	A	686	682	0.81
17	A	542	539	5.16
18	A	236	234	0.17
19	B	3050	3032	17.70
20	B	3041	3024	27.42
21	B	2977	2960	38.12
22	B	2963	2946	5.29
23	B	1414	1406	4.74
24	B	1364	1357	19.14
25	B	1286	1278	5.46
26	B	1240	1233	8.08
27	B	1197	1190	8.51
28	B	1115	1109	56.54
29	B	1108	1101	20.33
30	B	954	949	9.85
31	B	888	883	0.45
32	B	818	813	12.67
33	B	566	563	2.56
34	B	457	454	3.77
35	B	435	432	1.96
36	B	104	103	4.24

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.149
C2	0.000	0.000	0.930
C3	0.000	1.243	0.024
C4	0.000	-1.243	0.024
C5	0.308	0.709	-1.383
C6	-0.308	-0.709	-1.383
H7	-1.026	1.672	0.074
H8	1.026	-1.672	0.074
H9	0.688	2.019	0.413
H10	-0.688	-2.019	0.413
H11	-0.087	1.350	-2.196
H12	0.087	-1.350	-2.196
H13	1.408	0.638	-1.526
H14	-1.408	-0.638	-1.526

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2191	2.4614	2.4614	3.6154	3.6154	2.8559	2.8559	2.7499	2.7499	4.5502	4.5502	3.9871	3.9871
C2	1.2191		1.5375	1.5375	2.4385	2.4385	2.1407	2.1407	2.1942	2.1942	3.4055	3.4055	2.9021	2.9021
C3	2.4614	1.5375		2.4851	1.5358	2.4258	1.1138	3.0906	1.1071	3.3553	2.2241	3.4139	2.1797	2.8150
C4	2.4614	1.5375	2.4851		2.4258	1.5358	3.0906	1.1138	3.3553	1.1071	3.4139	2.2241	2.8150	2.1797
C5	3.6154	2.4385	1.5358	2.4258		1.5467	2.1975	2.8826	2.2542	3.4141	1.1074	2.2247	1.1117	2.1868
C6	3.6154	2.4385	2.4258	1.5358	1.5467		2.8826	2.1975	3.4141	2.2542	2.2247	1.1074	2.1868	1.1117
H7	2.8559	2.1407	1.1138	3.0906	2.1975	2.8826		3.9242	1.7811	3.7217	2.4774	3.9396	3.0912	2.8363
H8	2.8559	2.1407	3.0906	1.1138	2.8826	2.1975	3.9242		3.7217	1.7811	3.9396	2.4774	2.8363	3.0912
H9	2.7499	2.1942	1.1071	3.3553	2.2542	3.4141	1.7811	3.7217		4.2648	2.8017	4.3022	2.4865	3.9000
H10	2.7499	2.1942	3.3553	1.1071	3.4141	2.2542	3.7217	1.7811	4.2648		4.3022	2.8017	3.9000	2.4865
H11	4.5502	3.4055	2.2241	3.4139	1.1074	2.2247	2.4774	3.9396	2.8017	4.3022		2.7049	1.7855	2.4794
H12	4.5502	3.4055	3.4139	2.2241	2.2247	1.1074	3.9396	2.4774	4.3022	2.8017	2.7049		2.4794	1.7855
H13	3.9871	2.9021	2.1797	2.8150	1.1117	2.1868	3.0912	2.8363	2.4865	3.9000	1.7855	2.4794		3.0921
H14	3.9871	2.9021	2.8150	2.1797	2.1868	1.1117	2.8363	3.0912	3.9000	2.4865	2.4794	1.7855	3.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	126.086	O1	C2	C4	126.086
C2	C3	C5	105.014	C2	C3	H7	106.589
C2	C3	H9	111.088	C2	C4	C6	105.014
C2	C4	H8	106.589	C2	C4	H10	111.088
C3	C2	C4	107.827	C3	C5	C6	103.803
C3	C5	H11	113.594	C3	C5	H13	109.802
C4	C6	C5	103.803	C4	C6	H12	113.594
C4	C6	H14	109.802	C5	C3	H7	111.066
C5	C3	H9	116.117	C5	C6	H12	112.863
C5	C6	H14	109.605	C6	C4	H8	111.066
C6	C4	H10	116.117	C6	C5	H11	112.863
C6	C5	H13	109.605	H7	C3	H9	106.636
H8	C4	H10	106.636	H11	C5	H13	107.143
H12	C6	H14	107.143

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.180
2	C	0.009
3	C	-0.019
4	C	-0.019
5	C	-0.047
6	C	-0.047
7	H	0.057
8	H	0.057
9	H	0.040
10	H	0.040
11	H	0.021
12	H	0.021
13	H	0.032
14	H	0.032

	x	y	z
x	6.884	0.076	0.000
y	0.076	8.674	0.000
z	0.000	0.000	9.128

<r²>	154.388
(<r²>)^1/2	12.425

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)