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	hartrees
Energy at 0K	-270.549493
Energy at 298.15K	-270.558966
HF Energy	-270.549493
Nuclear repulsion energy	233.330525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3025	3018	7.77
2	A	3014	3007	25.72
3	A	2961	2953	24.99
4	A	2951	2943	3.30
5	A	1726	1721	235.28
6	A	1479	1476	1.50
7	A	1420	1416	0.20
8	A	1305	1302	0.22
9	A	1270	1267	2.08
10	A	1189	1186	0.09
11	A	1139	1137	0.36
12	A	998	996	0.76
13	A	943	941	0.17
14	A	861	859	0.42
15	A	777	775	2.18
16	A	684	683	2.35
17	A	556	554	4.93
18	A	222	221	0.16
19	B	3026	3019	30.26
20	B	3018	3011	31.77
21	B	2968	2961	43.17
22	B	2951	2943	6.90
23	B	1468	1464	4.26
24	B	1419	1415	18.78
25	B	1309	1305	2.27
26	B	1262	1259	3.46
27	B	1221	1218	0.94
28	B	1138	1135	0.25
29	B	1090	1087	80.66
30	B	942	939	11.20
31	B	904	902	1.25
32	B	813	811	13.28
33	B	576	574	2.52
34	B	459	458	2.98
35	B	439	438	2.84
36	B	104	104	5.07

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.152
C2	0.000	0.000	0.934
C3	0.000	1.251	0.031
C4	0.000	-1.251	0.031
C5	0.292	0.722	-1.392
C6	-0.292	-0.722	-1.392
H7	-1.007	1.696	0.093
H8	1.007	-1.696	0.093
H9	0.705	2.002	0.407
H10	-0.705	-2.002	0.407
H11	-0.139	1.349	-2.182
H12	0.139	-1.349	-2.182
H13	1.378	0.684	-1.562
H14	-1.378	-0.684	-1.562

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2182	2.4631	2.4631	3.6289	3.6289	2.8513	2.8513	2.7476	2.7476	4.5416	4.5416	4.0200	4.0200
C2	1.2182		1.5432	1.5432	2.4530	2.4530	2.1443	2.1443	2.1868	2.1868	3.3985	3.3985	2.9318	2.9318
C3	2.4631	1.5432		2.5021	1.5456	2.4498	1.1027	3.1152	1.0968	3.3497	2.2193	3.4168	2.1810	2.8596
C4	2.4631	1.5432	2.5021		2.4498	1.5456	3.1152	1.1027	3.3497	1.0968	3.4168	2.2193	2.8596	2.1810
C5	3.6289	2.4530	1.5456	2.4498		1.5574	2.2006	2.9268	2.2465	3.4133	1.0967	2.2215	1.1002	2.1893
C6	3.6289	2.4530	2.4498	1.5456	1.5574		2.9268	2.2006	3.4133	2.2465	2.2215	1.0967	2.1893	1.1002
H7	2.8513	2.1443	1.1027	3.1152	2.2006	2.9268		3.9453	1.7672	3.7237	2.4603	3.9704	3.0747	2.9225
H8	2.8513	2.1443	3.1152	1.1027	2.9268	2.2006	3.9453		3.7237	1.7672	3.9704	2.4603	2.9225	3.0747
H9	2.7476	2.1868	1.0968	3.3497	2.2465	3.4133	1.7672	3.7237		4.2448	2.8010	4.2723	2.4633	3.9280
H10	2.7476	2.1868	3.3497	1.0968	3.4133	2.2465	3.7237	1.7672	4.2448		4.2723	2.8010	3.9280	2.4633
H11	4.5416	3.3985	2.2193	3.4168	1.0967	2.2215	2.4603	3.9704	2.8010	4.2723		2.7116	1.7690	2.4597
H12	4.5416	3.3985	3.4168	2.2193	2.2215	1.0967	3.9704	2.4603	4.2723	2.8010	2.7116		2.4597	1.7690
H13	4.0200	2.9318	2.1810	2.8596	1.1002	2.1893	3.0747	2.9225	2.4633	3.9280	1.7690	2.4597		3.0768
H14	4.0200	2.9318	2.8596	2.1810	2.1893	1.1002	2.9225	3.0747	3.9280	2.4633	2.4597	1.7690	3.0768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.838	O1	C2	C4	125.838
C2	C3	C5	105.154	C2	C3	H7	107.097
C2	C3	H9	110.719	C2	C4	C6	105.154
C2	C4	H8	107.097	C2	C4	H10	110.719
C3	C2	C4	108.323	C3	C5	C6	104.277
C3	C5	H11	113.167	C3	C5	H13	109.897
C4	C6	C5	104.277	C4	C6	H12	113.167
C4	C6	H14	109.897	C5	C3	H7	111.293
C5	C3	H9	115.411	C5	C6	H12	112.490
C5	C6	H14	109.733	C6	C4	H8	111.293
C6	C4	H10	115.411	C6	C5	H11	112.490
C6	C5	H13	109.733	H7	C3	H9	106.920
H8	C4	H10	106.920	H11	C5	H13	107.265
H12	C6	H14	107.265

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: BLYP/TZVP

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	-0.230
2	C	0.096
3	C	-0.239
4	C	-0.239
5	C	-0.247
6	C	-0.247
7	H	0.144
8	H	0.144
9	H	0.148
10	H	0.148
11	H	0.134
12	H	0.134
13	H	0.128
14	H	0.128

	x	y	z
x	7.397	0.076	0.000
y	0.076	9.350	0.000
z	0.000	0.000	10.007

<r²>	156.009
(<r²>)^1/2	12.490

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)