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	hartrees
Energy at 0K	-270.444840
Energy at 298.15K	-270.454257
HF Energy	-270.444840
Nuclear repulsion energy	232.608933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	3008	8.77
2	A	3022	2998	26.97
3	A	2967	2943	23.96
4	A	2955	2931	5.84
5	A	1759	1745	188.29
6	A	1499	1487	0.36
7	A	1442	1430	0.62
8	A	1319	1308	1.33
9	A	1280	1270	0.34
10	A	1198	1189	0.00
11	A	1144	1135	0.30
12	A	1005	997	0.67
13	A	948	941	0.12
14	A	868	861	0.16
15	A	781	775	1.11
16	A	687	681	1.94
17	A	550	545	4.45
18	A	224	222	0.08
19	B	3034	3009	37.02
20	B	3026	3002	34.80
21	B	2974	2950	43.94
22	B	2954	2930	9.79
23	B	1488	1476	2.78
24	B	1442	1430	13.17
25	B	1318	1307	5.83
26	B	1271	1260	2.73
27	B	1225	1215	0.40
28	B	1141	1132	0.63
29	B	1100	1091	82.27
30	B	947	939	9.16
31	B	905	898	0.99
32	B	819	813	12.67
33	B	570	566	2.59
34	B	453	450	2.48
35	B	435	432	3.52
36	B	101	100	4.64

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.160
C2	0.000	0.000	0.937
C3	0.000	1.255	0.029
C4	0.000	-1.255	0.029
C5	0.298	0.721	-1.394
C6	-0.298	-0.721	-1.394
H7	-1.012	1.701	0.084
H8	1.012	-1.701	0.084
H9	0.703	2.014	0.406
H10	-0.703	-2.014	0.406
H11	-0.122	1.352	-2.193
H12	0.122	-1.352	-2.193
H13	1.390	0.672	-1.555
H14	-1.390	-0.672	-1.555

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2229	2.4736	2.4736	3.6387	3.6387	2.8683	2.8683	2.7622	2.7622	4.5599	4.5599	4.0236	4.0236
C2	1.2229		1.5494	1.5494	2.4582	2.4582	2.1553	2.1553	2.1988	2.1988	3.4119	3.4119	2.9321	2.9321
C3	2.4736	1.5494		2.5102	1.5485	2.4529	1.1075	3.1251	1.1016	3.3655	2.2270	3.4276	2.1866	2.8560
C4	2.4736	1.5494	2.5102		2.4529	1.5485	3.1251	1.1075	3.3655	1.1016	3.4276	2.2270	2.8560	2.1866
C5	3.6387	2.4582	1.5485	2.4529		1.5601	2.2052	2.9259	2.2532	3.4240	1.1017	2.2288	1.1051	2.1949
C6	3.6387	2.4582	2.4529	1.5485	1.5601		2.9259	2.2052	3.4240	2.2532	2.2288	1.1017	2.1949	1.1051
H7	2.8683	2.1553	1.1075	3.1251	2.2052	2.9259		3.9589	1.7734	3.7421	2.4697	3.9744	3.0853	2.9093
H8	2.8683	2.1553	3.1251	1.1075	2.9259	2.2052	3.9589		3.7421	1.7734	3.9744	2.4697	2.9093	3.0853
H9	2.7622	2.1988	1.1016	3.3655	2.2532	3.4240	1.7734	3.7421		4.2673	2.8060	4.2925	2.4737	3.9304
H10	2.7622	2.1988	3.3655	1.1016	3.4240	2.2532	3.7421	1.7734	4.2673		4.2925	2.8060	3.9304	2.4737
H11	4.5599	3.4119	2.2270	3.4276	1.1017	2.2288	2.4697	3.9744	2.8060	4.2925		2.7157	1.7767	2.4726
H12	4.5599	3.4119	3.4276	2.2270	2.2288	1.1017	3.9744	2.4697	4.2925	2.8060	2.7157		2.4726	1.7767
H13	4.0236	2.9321	2.1866	2.8560	1.1051	2.1949	3.0853	2.9093	2.4737	3.9304	1.7767	2.4726		3.0886
H14	4.0236	2.9321	2.8560	2.1866	2.1949	1.1051	2.9093	3.0853	3.9304	2.4737	2.4726	1.7767	3.0886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.901	O1	C2	C4	125.901
C2	C3	C5	105.024	C2	C3	H7	107.256
C2	C3	H9	110.947	C2	C4	C6	105.024
C2	C4	H8	107.256	C2	C4	H10	110.947
C3	C2	C4	108.198	C3	C5	C6	104.198
C3	C5	H11	113.267	C3	C5	H13	109.848
C4	C6	C5	104.198	C4	C6	H12	113.267
C4	C6	H14	109.848	C5	C3	H7	111.165
C5	C3	H9	115.433	C5	C6	H12	112.578
C5	C6	H14	109.699	C6	C4	H8	111.165
C6	C4	H10	115.433	C6	C5	H11	112.578
C6	C5	H13	109.699	H7	C3	H9	106.789
H8	C4	H10	106.789	H11	C5	H13	107.234
H12	C6	H14	107.234

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	O	-0.421
2	C	0.417
3	C	-0.310
4	C	-0.310
5	C	-0.246
6	C	-0.246
7	H	0.153
8	H	0.153
9	H	0.151
10	H	0.151
11	H	0.126
12	H	0.126
13	H	0.128
14	H	0.128

	x	y	z
x	6.525	0.045	0.000
y	0.045	8.114	0.000
z	0.000	0.000	8.769

<r²>	156.000
(<r²>)^1/2	12.490

All results from a given calculation for C5H8O (Cyclopentanone)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)