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	hartrees
Energy at 0K	-270.533831
Energy at 298.15K	-270.543457
HF Energy	-270.533831
Nuclear repulsion energy	232.920481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3133	3012	11.09
2	A	3125	3004	20.64
3	A	3062	2943	25.80
4	A	3051	2933	16.22
5	A	1715	1649	206.95
6	A	1533	1473	4.58
7	A	1480	1423	0.19
8	A	1353	1300	0.35
9	A	1321	1270	3.75
10	A	1232	1184	0.02
11	A	1185	1139	0.34
12	A	1069	1028	1.29
13	A	989	950	1.11
14	A	905	870	1.45
15	A	823	791	0.03
16	A	729	700	1.13
17	A	576	554	6.30
18	A	224	215	0.01
19	B	3142	3020	67.77
20	B	3126	3005	26.65
21	B	3062	2944	44.33
22	B	3050	2932	13.65
23	B	1524	1465	9.71
24	B	1480	1423	36.53
25	B	1361	1308	0.82
26	B	1312	1261	4.20
27	B	1270	1221	0.24
28	B	1185	1139	29.36
29	B	1179	1133	53.47
30	B	989	951	24.62
31	B	940	904	1.57
32	B	856	823	14.49
33	B	595	572	3.42
34	B	469	451	2.25
35	B	450	433	7.45
36	B	107	102	6.83

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.166
C2	0.000	0.000	0.922
C3	0.000	1.250	0.030
C4	0.000	-1.250	0.030
C5	0.294	0.721	-1.394
C6	-0.294	-0.721	-1.394
H7	-1.000	1.706	0.088
H8	1.000	-1.706	0.088
H9	0.713	1.994	0.403
H10	-0.713	-1.994	0.403
H11	-0.142	1.350	-2.178
H12	0.142	-1.350	-2.178
H13	1.378	0.683	-1.565
H14	-1.378	-0.683	-1.565

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2441	2.4750	2.4750	3.6443	3.6443	2.8687	2.8687	2.7555	2.7555	4.5515	4.5515	4.0362	4.0362
C2	1.2441		1.5358	1.5358	2.4435	2.4435	2.1462	2.1462	2.1802	2.1802	3.3844	3.3844	2.9247	2.9247
C3	2.4750	1.5358		2.5006	1.5474	2.4499	1.1007	3.1213	1.0954	3.3425	2.2153	3.4143	2.1834	2.8608
C4	2.4750	1.5358	2.5006		2.4499	1.5474	3.1213	1.1007	3.3425	1.0954	3.4143	2.2153	2.8608	2.1834
C5	3.6443	2.4435	1.5474	2.4499		1.5577	2.1999	2.9302	2.2414	3.4081	1.0953	2.2197	1.0986	2.1903
C6	3.6443	2.4435	2.4499	1.5474	1.5577		2.9302	2.1999	3.4081	2.2414	2.2197	1.0953	2.1903	1.0986
H7	2.8687	2.1462	1.1007	3.1213	2.1999	2.9302		3.9550	1.7656	3.7242	2.4493	3.9719	3.0719	2.9298
H8	2.8687	2.1462	3.1213	1.1007	2.9302	2.1999	3.9550		3.7242	1.7656	3.9719	2.4493	2.9298	3.0719
H9	2.7555	2.1802	1.0954	3.3425	2.2414	3.4081	1.7656	3.7242		4.2351	2.7944	4.2624	2.4567	3.9261
H10	2.7555	2.1802	3.3425	1.0954	3.4081	2.2414	3.7242	1.7656	4.2351		4.2624	2.7944	3.9261	2.4567
H11	4.5515	3.3844	2.2153	3.4143	1.0953	2.2197	2.4493	3.9719	2.7944	4.2624		2.7141	1.7694	2.4568
H12	4.5515	3.3844	3.4143	2.2153	2.2197	1.0953	3.9719	2.4493	4.2624	2.7944	2.7141		2.4568	1.7694
H13	4.0362	2.9247	2.1834	2.8608	1.0986	2.1903	3.0719	2.9298	2.4567	3.9261	1.7694	2.4568		3.0765
H14	4.0362	2.9247	2.8608	2.1834	2.1903	1.0986	2.9298	3.0719	3.9261	2.4567	2.4568	1.7694	3.0765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.500	O1	C2	C4	125.500
C2	C3	C5	104.843	C2	C3	H7	107.844
C2	C3	H9	110.801	C2	C4	C6	104.843
C2	C4	H8	107.844	C2	C4	H10	110.801
C3	C2	C4	109.001	C3	C5	C6	104.184
C3	C5	H11	112.800	C3	C5	H13	110.052
C4	C6	C5	104.184	C4	C6	H12	112.800
C4	C6	H14	110.052	C5	C3	H7	111.233
C5	C3	H9	114.945	C5	C6	H12	112.406
C5	C6	H14	109.883	C6	C4	H8	111.233
C6	C4	H10	114.945	C6	C5	H11	112.406
C6	C5	H13	109.883	H7	C3	H9	107.015
H8	C4	H10	107.015	H11	C5	H13	107.508
H12	C6	H14	107.508

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: B3LYP/SDD

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	-0.223
2	C	0.164
3	C	-0.455
4	C	-0.455
5	C	-0.377
6	C	-0.377
7	H	0.222
8	H	0.222
9	H	0.236
10	H	0.236
11	H	0.210
12	H	0.210
13	H	0.194
14	H	0.194

	x	y	z
x	6.126	0.050	0.000
y	0.050	7.693	0.000
z	0.000	0.000	8.650

<r²>	155.919
(<r²>)^1/2	12.487

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)