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	hartrees
Energy at 0K	-48.242296
Energy at 298.15K	-48.251838
HF Energy	-47.677237
Nuclear repulsion energy	124.752323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3071	2997	10.64
2	A	3058	2985	19.12
3	A	2991	2919	13.56
4	A	2985	2913	30.12
5	A	1596	1557	105.08
6	A	1523	1486	1.31
7	A	1489	1453	0.43
8	A	1369	1336	0.33
9	A	1332	1300	1.03
10	A	1231	1201	0.04
11	A	1185	1156	0.51
12	A	1050	1025	1.03
13	A	985	961	0.39
14	A	885	864	0.74
15	A	820	800	0.25
16	A	715	698	1.30
17	A	563	549	3.34
18	A	205	200	0.06
19	B	3078	3004	69.49
20	B	3062	2989	26.95
21	B	2988	2916	39.77
22	B	2984	2912	27.28
23	B	1512	1476	5.19
24	B	1490	1454	21.21
25	B	1369	1337	2.20
26	B	1320	1288	3.68
27	B	1262	1231	0.40
28	B	1174	1146	43.71
29	B	1165	1137	23.22
30	B	974	951	18.06
31	B	927	905	0.71
32	B	846	826	6.27
33	B	573	560	1.45
34	B	454	443	4.21
35	B	437	427	4.99
36	B	80	78	5.41

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.200
C2	0.000	0.000	0.927
C3	0.000	1.274	0.031
C4	0.000	-1.274	0.031
C5	0.296	0.733	-1.412
C6	-0.296	-0.733	-1.412
H7	-1.001	1.742	0.083
H8	1.001	-1.742	0.083
H9	0.734	2.004	0.407
H10	-0.734	-2.004	0.407
H11	-0.152	1.359	-2.200
H12	0.152	-1.359	-2.200
H13	1.387	0.694	-1.584
H14	-1.387	-0.694	-1.584

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2733	2.5157	2.5157	3.6974	3.6974	2.9194	2.9194	2.7872	2.7872	4.6081	4.6081	4.0899	4.0899
C2	1.2733		1.5573	1.5573	2.4686	2.4686	2.1798	2.1798	2.1965	2.1965	3.4132	3.4132	2.9515	2.9515
C3	2.5157	1.5573		2.5471	1.5686	2.4887	1.1068	3.1783	1.1020	3.3798	2.2379	3.4540	2.2064	2.8986
C4	2.5157	1.5573	2.5471		2.4887	1.5686	3.1783	1.1068	3.3798	1.1020	3.4540	2.2379	2.8986	2.2064
C5	3.6974	2.4686	1.5686	2.4887		1.5805	2.2214	2.9762	2.2622	3.4439	1.1020	2.2399	1.1057	2.2128
C6	3.6974	2.4686	2.4887	1.5686	1.5805		2.9762	2.2214	3.4439	2.2622	2.2399	1.1020	2.2128	1.1057
H7	2.9194	2.1798	1.1068	3.1783	2.2214	2.9762		4.0193	1.7848	3.7699	2.4658	4.0200	3.0956	2.9769
H8	2.9194	2.1798	3.1783	1.1068	2.9762	2.2214	4.0193		3.7699	1.7848	4.0200	2.4658	2.9769	3.0956
H9	2.7872	2.1965	1.1020	3.3798	2.2622	3.4439	1.7848	3.7699		4.2684	2.8290	4.2950	2.4719	3.9678
H10	2.7872	2.1965	3.3798	1.1020	3.4439	2.2622	3.7699	1.7848	4.2684		4.2950	2.8290	3.9678	2.4719
H11	4.6081	3.4132	2.2379	3.4540	1.1020	2.2399	2.4658	4.0200	2.8290	4.2950		2.7345	1.7866	2.4731
H12	4.6081	3.4132	3.4540	2.2379	2.2399	1.1020	4.0200	2.4658	4.2950	2.8290	2.7345		2.4731	1.7866
H13	4.0899	2.9515	2.2064	2.8986	1.1057	2.2128	3.0956	2.9769	2.4719	3.9678	1.7866	2.4731		3.1017
H14	4.0899	2.9515	2.8986	2.2064	2.2128	1.1057	2.9769	3.0956	3.9678	2.4719	2.4731	1.7866	3.1017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.137	O1	C2	C4	125.137
C2	C3	C5	104.320	C2	C3	H7	108.630
C2	C3	H9	110.194	C2	C4	C6	104.320
C2	C4	H8	108.630	C2	C4	H10	110.194
C3	C2	C4	109.726	C3	C5	C6	104.427
C3	C5	H11	112.685	C3	C5	H13	109.986
C4	C6	C5	104.427	C4	C6	H12	112.685
C4	C6	H14	109.986	C5	C3	H7	111.083
C5	C3	H9	114.664	C5	C6	H12	111.997
C5	C6	H14	109.660	C6	C4	H8	111.083
C6	C4	H10	114.664	C6	C5	H11	111.997
C6	C5	H13	109.660	H7	C3	H9	107.809
H8	C4	H10	107.809	H11	C5	H13	108.049
H12	C6	H14	108.049

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)