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	hartrees
Energy at 0K	-267.987575
Energy at 298.15K	-267.997177
HF Energy	-267.363647
Nuclear repulsion energy	231.784605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3111	3015	5.54
2	A	3102	3006	12.87
3	A	3045	2951	15.66
4	A	3040	2946	4.52
5	A	1720	1667	100.35
6	A	1571	1523	1.06
7	A	1530	1483	0.38
8	A	1385	1342	0.01
9	A	1346	1305	4.71
10	A	1267	1228	0.10
11	A	1196	1159	0.07
12	A	1029	997	1.05
13	A	1011	980	0.03
14	A	877	850	0.45
15	A	811	786	0.03
16	A	702	680	1.20
17	A	567	550	3.06
18	A	235	227	0.03
19	B	3115	3019	29.22
20	B	3104	3008	17.02
21	B	3048	2954	25.23
22	B	3039	2945	8.74
23	B	1563	1515	5.89
24	B	1530	1483	16.92
25	B	1383	1340	0.20
26	B	1347	1306	0.58
27	B	1287	1247	0.16
28	B	1213	1176	0.10
29	B	1114	1080	65.40
30	B	971	941	10.65
31	B	944	915	8.30
32	B	852	825	13.95
33	B	586	568	2.50
34	B	471	457	0.40
35	B	442	428	6.21
36	B	87	85	3.66

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.176
C2	0.000	0.000	0.937
C3	0.000	1.262	0.025
C4	0.000	-1.262	0.025
C5	0.318	0.717	-1.398
C6	-0.318	-0.717	-1.398
H7	-1.009	1.705	0.051
H8	1.009	-1.705	0.051
H9	0.716	2.005	0.398
H10	-0.716	-2.005	0.398
H11	-0.084	1.354	-2.196
H12	0.084	-1.354	-2.196
H13	1.407	0.631	-1.529
H14	-1.407	-0.631	-1.529

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2392	2.4936	2.4936	3.6589	3.6589	2.9047	2.9047	2.7736	2.7736	4.5770	4.5770	4.0127	4.0127
C2	1.2392		1.5569	1.5569	2.4629	2.4629	2.1698	2.1698	2.1960	2.1960	3.4134	3.4134	2.9079	2.9079
C3	2.4936	1.5569		2.5245	1.5566	2.4588	1.1020	3.1339	1.0969	3.3654	2.2243	3.4328	2.1890	2.8248
C4	2.4936	1.5569	2.5245		2.4588	1.5566	3.1339	1.1020	3.3654	1.0969	3.4328	2.2243	2.8248	2.1890
C5	3.6589	2.4629	1.5566	2.4588		1.5693	2.1988	2.9061	2.2453	3.4213	1.0967	2.2321	1.1002	2.1931
C6	3.6589	2.4629	2.4588	1.5566	1.5693		2.9061	2.1988	3.4213	2.2453	2.2321	1.0967	2.1931	1.1002
H7	2.9047	2.1698	1.1020	3.1339	2.1988	2.9061		3.9619	1.7849	3.7373	2.4550	3.9496	3.0796	2.8483
H8	2.9047	2.1698	3.1339	1.1020	2.9061	2.1988	3.9619		3.7373	1.7849	3.9496	2.4550	2.8483	3.0796
H9	2.7736	2.1960	1.0969	3.3654	2.2453	3.4213	1.7849	3.7373		4.2579	2.7911	4.2906	2.4650	3.8947
H10	2.7736	2.1960	3.3654	1.0969	3.4213	2.2453	3.7373	1.7849	4.2579		4.2906	2.7911	3.8947	2.4650
H11	4.5770	3.4134	2.2243	3.4328	1.0967	2.2321	2.4550	3.9496	2.7911	4.2906		2.7135	1.7858	2.4771
H12	4.5770	3.4134	3.4328	2.2243	2.2321	1.0967	3.9496	2.4550	4.2906	2.7911	2.7135		2.4771	1.7858
H13	4.0127	2.9079	2.1890	2.8248	1.1002	2.1931	3.0796	2.8483	2.4650	3.8947	1.7858	2.4771		3.0837
H14	4.0127	2.9079	2.8248	2.1890	2.1931	1.1002	2.8483	3.0796	3.8947	2.4650	2.4771	1.7858	3.0837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.831	O1	C2	C4	125.831
C2	C3	C5	104.566	C2	C3	H7	108.162
C2	C3	H9	110.489	C2	C4	C6	104.566
C2	C4	H8	108.162	C2	C4	H10	110.489
C3	C2	C4	108.338	C3	C5	C6	103.733
C3	C5	H11	112.771	C3	C5	H13	109.761
C4	C6	C5	103.733	C4	C6	H12	112.771
C4	C6	H14	109.761	C5	C3	H7	110.423
C5	C3	H9	114.483	C5	C6	H12	112.491
C5	C6	H14	109.217	C6	C4	H8	110.423
C6	C4	H10	114.483	C6	C5	H11	112.491
C6	C5	H13	109.217	H7	C3	H9	108.525
H8	C4	H10	108.525	H11	C5	H13	108.748
H12	C6	H14	108.748

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD/3-21G

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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All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: QCISD/3-21G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)