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	hartrees
Energy at 0K	-269.809143
Energy at 298.15K	-269.818835
HF Energy	-268.884213
Nuclear repulsion energy	234.722378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	2991	4.27
2	A	3168	2979	20.09
3	A	3098	2913	21.52
4	A	3097	2912	2.09
5	A	1918	1804	198.08
6	A	1514	1423	1.12
7	A	1456	1369	0.03
8	A	1362	1281	0.45
9	A	1324	1245	0.51
10	A	1235	1161	0.00
11	A	1196	1125	0.57
12	A	1054	991	0.60
13	A	973	915	0.02
14	A	925	870	0.29
15	A	836	786	0.95
16	A	726	683	0.53
17	A	566	532	3.96
18	A	254	238	0.09
19	B	3181	2992	23.31
20	B	3171	2982	27.42
21	B	3101	2916	38.02
22	B	3097	2912	8.54
23	B	1497	1408	4.57
24	B	1458	1371	18.72
25	B	1357	1276	3.70
26	B	1320	1241	14.89
27	B	1267	1192	4.90
28	B	1194	1122	57.52
29	B	1172	1102	0.39
30	B	987	928	8.85
31	B	930	875	0.41
32	B	864	812	7.37
33	B	585	550	2.11
34	B	479	450	6.89
35	B	456	428	3.01
36	B	96	91	4.03

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	2.132
C2	0.000	0.000	0.928
C3	0.000	1.245	0.028
C4	0.000	-1.245	0.028
C5	0.320	0.704	-1.377
C6	-0.320	-0.704	-1.377
H7	-1.020	1.671	0.061
H8	1.020	-1.671	0.061
H9	0.691	2.009	0.412
H10	-0.691	-2.009	0.412
H11	-0.055	1.346	-2.188
H12	0.055	-1.346	-2.188
H13	1.413	0.611	-1.502
H14	-1.413	-0.611	-1.502

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
O1		1.2047	2.4453	2.4453	3.5934	3.5934	2.8503	2.8503	2.7343	2.7343	4.5255	4.5255	3.9467	3.9467
C2	1.2047		1.5363	1.5363	2.4308	2.4308	2.1410	2.1410	2.1867	2.1867	3.3944	3.3944	2.8760	2.8760
C3	2.4453	1.5363		2.4904	1.5388	2.4239	1.1054	3.0896	1.0996	3.3492	2.2188	3.4098	2.1770	2.7894
C4	2.4453	1.5363	2.4904		2.4239	1.5388	3.0896	1.1054	3.3492	1.0996	3.4098	2.2188	2.7894	2.1770
C5	3.5934	2.4308	1.5388	2.4239		1.5467	2.1898	2.8633	2.2450	3.4035	1.1001	2.2206	1.1046	2.1789
C6	3.5934	2.4308	2.4239	1.5388	1.5467		2.8633	2.1898	3.4035	2.2450	2.2206	1.1001	2.1789	1.1046
H7	2.8503	2.1410	1.1054	3.0896	2.1898	2.8633		3.9152	1.7789	3.7117	2.4684	3.9133	3.0796	2.7933
H8	2.8503	2.1410	3.0896	1.1054	2.8633	2.1898	3.9152		3.7117	1.7789	3.9133	2.4684	2.7933	3.0796
H9	2.7343	2.1867	1.0996	3.3492	2.2450	3.4035	1.7789	3.7117		4.2498	2.7848	4.2919	2.4775	3.8670
H10	2.7343	2.1867	3.3492	1.0996	3.4035	2.2450	3.7117	1.7789	4.2498		4.2919	2.7848	3.8670	2.4775
H11	4.5255	3.3944	2.2188	3.4098	1.1001	2.2206	2.4684	3.9133	2.7848	4.2919		2.6940	1.7797	2.4788
H12	4.5255	3.3944	3.4098	2.2188	2.2206	1.1001	3.9133	2.4684	4.2919	2.7848	2.6940		2.4788	1.7797
H13	3.9467	2.8760	2.1770	2.7894	1.1046	2.1789	3.0796	2.7933	2.4775	3.8670	1.7797	2.4788		3.0791
H14	3.9467	2.8760	2.7894	2.1770	2.1789	1.1046	2.7933	3.0796	3.8670	2.4775	2.4788	1.7797	3.0791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	125.852	O1	C2	C4	125.852
C2	C3	C5	104.457	C2	C3	H7	107.153
C2	C3	H9	111.027	C2	C4	C6	104.457
C2	C4	H8	107.153	C2	C4	H10	111.027
C3	C2	C4	108.295	C3	C5	C6	103.548
C3	C5	H11	113.406	C3	C5	H13	109.790
C4	C6	C5	103.548	C4	C6	H12	113.406
C4	C6	H14	109.790	C5	C3	H7	110.746
C5	C3	H9	115.611	C5	C6	H12	112.979
C5	C6	H14	109.401	C6	C4	H8	110.746
C6	C4	H10	115.611	C6	C5	H11	112.979
C6	C5	H13	109.401	H7	C3	H9	107.564
H8	C4	H10	107.564	H11	C5	H13	107.649
H12	C6	H14	107.649

All results from a given calculation for C₅H₈O (Cyclopentanone)

using model chemistry: MP3=FULL/cc-pVDZ

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: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈O (Cyclopentanone)