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	hartrees
Energy at 0K	-269.799393
Energy at 298.15K	-269.809093
HF Energy	-268.877105
Nuclear repulsion energy	235.156737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3003	4.82
2	A	3175	2989	20.94
3	A	3112	2930	20.21
4	A	3112	2929	6.11
5	A	1848	1739	172.43
6	A	1566	1475	0.40
7	A	1514	1425	0.00
8	A	1393	1312	0.57
9	A	1354	1274	0.30
10	A	1262	1188	0.10
11	A	1216	1145	0.43
12	A	1066	1004	0.56
13	A	993	935	0.08
14	A	927	872	0.21
15	A	841	792	0.58
16	A	735	692	0.89
17	A	576	542	3.73
18	A	244	229	0.06
19	B	3191	3004	30.26
20	B	3179	2993	30.95
21	B	3115	2933	36.73
22	B	3111	2929	10.56
23	B	1552	1461	3.39
24	B	1515	1426	13.31
25	B	1389	1307	3.26
26	B	1344	1266	9.02
27	B	1291	1215	1.93
28	B	1208	1137	60.62
29	B	1196	1126	2.72
30	B	997	938	8.56
31	B	950	895	0.57
32	B	873	821	6.91
33	B	593	558	2.01
34	B	473	446	5.57
35	B	455	428	5.08
36	B	97	92	4.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.137
C2	0.000	0.000	0.920
C3	0.000	1.244	0.027
C4	0.000	-1.244	0.027
C5	0.310	0.706	-1.376
C6	-0.310	-0.706	-1.376
H7	-1.003	1.679	0.068
H8	1.003	-1.679	0.068
H9	0.698	1.990	0.404
H10	-0.698	-1.990	0.404
H11	-0.079	1.338	-2.174
H12	0.079	-1.338	-2.174
H13	1.392	0.630	-1.513
H14	-1.392	-0.630	-1.513

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2175	2.4497	2.4497	3.5970	3.5970	2.8479	2.8479	2.7298	2.7298	4.5153	4.5153	3.9578	3.9578
C2	1.2175		1.5310	1.5310	2.4218	2.4218	2.1338	2.1338	2.1710	2.1710	3.3720	3.3720	2.8734	2.8734
C3	2.4497	1.5310		2.4871	1.5339	2.4216	1.0945	3.0905	1.0894	3.3295	2.2046	3.3934	2.1650	2.7965
C4	2.4497	1.5310	2.4871		2.4216	1.5339	3.0905	1.0945	3.3295	1.0894	3.3934	2.2046	2.7965	2.1650
C5	3.5970	2.4218	1.5339	2.4216		1.5419	2.1808	2.8729	2.2290	3.3842	1.0899	2.2063	1.0936	2.1681
C6	3.5970	2.4218	2.4216	1.5339	1.5419		2.8729	2.1808	3.3842	2.2290	2.2063	1.0899	2.1681	1.0936
H7	2.8479	2.1338	1.0945	3.0905	2.1808	2.8729		3.9123	1.7619	3.6973	2.4490	3.9116	3.0560	2.8255
H8	2.8479	2.1338	3.0905	1.0945	2.8729	2.1808	3.9123		3.6973	1.7619	3.9116	2.4490	2.8255	3.0560
H9	2.7298	2.1710	1.0894	3.3295	2.2290	3.3842	1.7619	3.6973		4.2178	2.7708	4.2552	2.4514	3.8614
H10	2.7298	2.1710	3.3295	1.0894	3.3842	2.2290	3.6973	1.7619	4.2178		4.2552	2.7708	3.8614	2.4514
H11	4.5153	3.3720	2.2046	3.3934	1.0899	2.2063	2.4490	3.9116	2.7708	4.2552		2.6803	1.7612	2.4564
H12	4.5153	3.3720	3.3934	2.2046	2.2063	1.0899	3.9116	2.4490	4.2552	2.7708	2.6803		2.4564	1.7612
H13	3.9578	2.8734	2.1650	2.7965	1.0936	2.1681	3.0560	2.8255	2.4514	3.8614	1.7612	2.4564		3.0562
H14	3.9578	2.8734	2.7965	2.1650	2.1681	1.0936	2.8255	3.0560	3.8614	2.4514	2.4564	1.7612	3.0562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.684	O1	C2	C4	125.684
C2	C3	C5	104.403	C2	C3	H7	107.556
C2	C3	H9	110.761	C2	C4	C6	104.403
C2	C4	H8	107.556	C2	C4	H10	110.761
C3	C2	C4	108.631	C3	C5	C6	103.868
C3	C5	H11	113.241	C3	C5	H13	109.838
C4	C6	C5	103.868	C4	C6	H12	113.241
C4	C6	H14	109.838	C5	C3	H7	111.030
C5	C3	H9	115.305	C5	C6	H12	112.798
C5	C6	H14	109.528	C6	C4	H8	111.030
C6	C4	H10	115.305	C6	C5	H11	112.798
C6	C5	H13	109.528	H7	C3	H9	107.554
H8	C4	H10	107.554	H11	C5	H13	107.524
H12	C6	H14	107.524

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: QCISD/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)